Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385137/Gau-140701.inp" -scrdir="/scratch/webmo-1704971/385137/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 140703. 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). 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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,calcall,verytight) SCRF=(PC M,Solvent=Water) int=grid=ultrafine temperature=373 ---------------------------------------------------------------------- 1/5=1,7=1,10=4,11=1,18=20,26=6,38=1,112=373000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=1,10=4,11=1,18=20,26=6/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=2,72=1,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=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; 7/10=1,25=1/1,2,3,16; 1/5=1,7=1,10=4,11=1,18=20,26=6/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------------------------------------------------- C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate (water, 100) ----------------------------------------------------------------- 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 1.51048 B2 1.39751 B3 1.39112 B4 1.42111 B5 1.30999 B6 1.42084 B7 1.4 B8 1.08697 B9 1.08569 B10 1.08461 B11 1.08706 B12 1.09259 B13 1.09596 B14 1.09297 B15 2.19581 B16 1.07272 B17 1.07405 B18 1.52133 B19 1.25687 B20 1.25778 B21 2.23437 A1 121.65448 A2 122.03424 A3 121.81722 A4 122.92663 A5 121.57206 A6 116.75774 A7 119.08405 A8 120.01726 A9 118.49513 A10 118.86614 A11 111.27421 A12 111.99444 A13 111.5428 A14 115.46092 A15 82.88401 A16 119.10152 A17 119.34336 A18 116.12908 A19 116.52397 A20 91.87453 D1 -178.58031 D2 -0.27811 D3 179.23261 D4 179.74151 D5 0.55987 D6 179.59241 D7 179.73868 D8 -0.37582 D9 -179.93321 D10 -25.26197 D11 94.60078 D12 -145.51336 D13 45.26705 D14 -103.44394 D15 -79.51665 D16 164.90266 D17 5.49511 D18 -174.58996 D19 -93.49439 Add virtual bond connecting atoms C16 and O6 Dist= 4.15D+00. Add virtual bond connecting atoms H17 and O6 Dist= 4.39D+00. Add virtual bond connecting atoms H18 and O6 Dist= 4.44D+00. Add virtual bond connecting atoms Cl22 and C16 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4211 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.31 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.4208 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.1958 calculate D2E/DX2 analytically ! ! R14 R(6,17) 2.3214 calculate D2E/DX2 analytically ! ! R15 R(6,18) 2.3485 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.087 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0727 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.074 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.5213 calculate D2E/DX2 analytically ! ! R22 R(16,22) 2.2344 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.2569 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.2578 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.2742 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.9944 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.5428 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.1178 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.6642 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.9906 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6545 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.582 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 116.7577 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.0342 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.0987 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.8661 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.8172 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.6865 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.4951 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.9266 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 115.5008 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 121.5721 calculate D2E/DX2 analytically ! ! A19 A(5,6,16) 115.4609 calculate D2E/DX2 analytically ! ! A20 A(5,6,17) 118.5738 calculate D2E/DX2 analytically ! ! A21 A(5,6,18) 89.3988 calculate D2E/DX2 analytically ! ! A22 A(17,6,18) 46.6906 calculate D2E/DX2 analytically ! ! A23 A(5,7,8) 121.795 calculate D2E/DX2 analytically ! ! A24 A(5,7,10) 118.1855 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 120.0173 calculate D2E/DX2 analytically ! ! A26 A(2,8,7) 122.0861 calculate D2E/DX2 analytically ! ! A27 A(2,8,9) 119.084 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 118.8287 calculate D2E/DX2 analytically ! ! A29 A(6,16,19) 89.4915 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 119.1015 calculate D2E/DX2 analytically ! ! A31 A(17,16,19) 119.3434 calculate D2E/DX2 analytically ! ! A32 A(17,16,22) 91.8745 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 119.8037 calculate D2E/DX2 analytically ! ! A34 A(18,16,22) 92.1387 calculate D2E/DX2 analytically ! ! A35 A(19,16,22) 99.1604 calculate D2E/DX2 analytically ! ! A36 A(16,19,20) 116.1291 calculate D2E/DX2 analytically ! ! A37 A(16,19,21) 116.524 calculate D2E/DX2 analytically ! ! A38 A(20,19,21) 127.3469 calculate D2E/DX2 analytically ! ! A39 L(6,16,22,19,-1) 188.6519 calculate D2E/DX2 analytically ! ! A40 L(6,16,22,19,-2) 178.9331 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -25.262 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,8) 155.6393 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 94.6008 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) -84.498 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -145.5134 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) 35.3879 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.5803 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 1.074 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 0.5599 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,12) -179.7858 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) 179.1189 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,9) -1.2667 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,7) -0.022 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,9) 179.5924 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.2781 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.3258 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.9332 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.3293 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 179.2326 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) -0.5234 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -0.3758 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,7) 179.8682 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,16) 45.267 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,17) 14.7472 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,18) 52.857 calculate D2E/DX2 analytically ! ! D26 D(7,5,6,16) -134.9914 calculate D2E/DX2 analytically ! ! D27 D(7,5,6,17) -165.5113 calculate D2E/DX2 analytically ! ! D28 D(7,5,6,18) -127.4015 calculate D2E/DX2 analytically ! ! D29 D(4,5,7,8) 1.055 calculate D2E/DX2 analytically ! ! D30 D(4,5,7,10) -179.4893 calculate D2E/DX2 analytically ! ! D31 D(6,5,7,8) -178.7046 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,10) 0.7511 calculate D2E/DX2 analytically ! ! D33 D(5,6,16,19) 136.888 calculate D2E/DX2 analytically ! ! D34 D(5,7,8,2) -0.8154 calculate D2E/DX2 analytically ! ! D35 D(5,7,8,9) 179.5692 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,2) 179.7387 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,9) 0.1233 calculate D2E/DX2 analytically ! ! D38 D(6,16,19,20) 87.0358 calculate D2E/DX2 analytically ! ! D39 D(6,16,19,21) -93.0493 calculate D2E/DX2 analytically ! ! D40 D(17,16,19,20) 5.4951 calculate D2E/DX2 analytically ! ! D41 D(17,16,19,21) -174.59 calculate D2E/DX2 analytically ! ! D42 D(18,16,19,20) 170.2904 calculate D2E/DX2 analytically ! ! D43 D(18,16,19,21) -9.7947 calculate D2E/DX2 analytically ! ! D44 D(22,16,19,20) -91.8973 calculate D2E/DX2 analytically ! ! D45 D(22,16,19,21) 88.0177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 119 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 1.510480 3 6 0 1.189600 0.000000 2.243887 4 6 0 1.199011 -0.029218 3.634669 5 6 0 -0.003423 -0.054964 4.391674 6 8 0 -0.019858 -0.097404 5.700872 7 6 0 -1.204508 -0.037052 3.632816 8 6 0 -1.192498 -0.018759 2.243684 9 1 0 -2.140186 -0.012665 1.711378 10 1 0 -2.149235 -0.047023 4.167713 11 1 0 2.144873 -0.039203 4.165347 12 1 0 2.137996 0.017804 1.712923 13 1 0 0.920766 0.434496 -0.396426 14 1 0 -0.081512 -1.012926 -0.410457 15 1 0 -0.837960 0.575626 -0.401336 16 6 0 1.362093 1.280510 6.707428 17 1 0 1.937002 0.386484 6.852080 18 1 0 1.396383 1.775192 5.754698 19 6 0 0.266113 1.631265 7.702534 20 8 0 0.174468 0.886057 8.710494 21 8 0 -0.443762 2.632242 7.426594 22 17 0 3.004862 2.556579 7.523122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510480 0.000000 3 C 2.539720 1.397510 0.000000 4 C 3.827441 2.439398 1.391121 0.000000 5 C 4.392019 2.881720 2.457501 1.421114 0.000000 6 O 5.701738 4.191571 3.663744 2.399892 1.309989 7 C 3.827475 2.440599 2.768077 2.403532 1.420842 8 C 2.540969 1.399997 2.382172 2.766634 2.455416 9 H 2.740323 2.149632 3.372122 3.853513 3.428051 10 H 4.689483 3.417939 3.853717 3.390457 2.157483 11 H 4.685310 3.413258 2.146180 1.084607 2.160242 12 H 2.739608 2.147633 1.087058 2.139396 3.430259 13 H 1.092589 2.161686 2.689296 4.067208 4.900979 14 H 1.095964 2.173169 3.112441 4.355510 4.897372 15 H 1.092974 2.165309 3.382240 4.561187 4.905817 16 C 6.963088 5.522977 4.646790 3.344223 3.001806 17 H 7.131084 5.695090 4.684381 3.327037 3.164447 18 H 6.182050 4.807763 3.939525 2.790945 2.677081 19 C 7.877872 6.408852 5.771541 4.491662 3.725294 20 O 8.757182 7.256427 6.605497 5.258461 4.423728 21 O 7.891763 6.490457 6.037965 4.915360 4.077464 22 Cl 8.494861 7.191465 6.140163 5.006747 5.067140 6 7 8 9 10 6 O 0.000000 7 C 2.384091 0.000000 8 C 3.651495 1.389304 0.000000 9 H 4.518743 2.137292 1.086969 0.000000 10 H 2.624379 1.085690 2.148960 2.456592 0.000000 11 H 2.654672 3.391452 3.851136 4.938056 4.294116 12 H 4.535784 3.855040 3.372719 4.278291 4.940703 13 H 6.192312 4.579731 3.411965 3.743289 5.521606 14 H 6.179832 4.308307 3.044195 3.121032 5.115475 15 H 6.193480 4.096842 2.734067 2.550576 4.794094 16 C 2.195812 4.216236 5.304624 6.236889 4.532320 17 H 2.321364 4.517979 5.585276 6.573402 4.908268 18 H 2.348457 3.814609 4.716755 5.661466 4.290734 19 C 2.660212 4.637738 5.886354 6.662337 4.598426 20 O 3.172189 5.341957 6.671350 7.426503 5.187204 21 O 3.257112 4.700704 5.869494 6.522046 4.550539 22 Cl 4.417370 6.291280 7.219603 8.176119 6.678491 11 12 13 14 15 11 H 0.000000 12 H 2.453096 0.000000 13 H 4.746851 2.470756 0.000000 14 H 5.181014 3.239964 1.760622 0.000000 15 H 5.489070 3.692908 1.764386 1.759487 0.000000 16 C 2.969270 5.209754 7.167653 7.616307 7.474732 17 H 2.728178 5.156284 7.319555 7.666629 7.768413 18 H 2.525530 4.469267 6.313478 6.925815 6.657928 19 C 4.339573 6.479402 8.213037 8.540095 8.246579 20 O 5.039540 7.319515 9.148598 9.320054 9.173157 21 O 4.947057 6.793143 8.239640 8.650887 8.103182 22 Cl 4.330395 6.399629 8.459666 9.230859 9.027098 16 17 18 19 20 16 C 0.000000 17 H 1.072720 0.000000 18 H 1.074048 1.850683 0.000000 19 C 1.521328 2.250472 2.256610 0.000000 20 O 2.361847 2.609560 3.319693 1.256868 0.000000 21 O 2.367591 3.322880 2.629810 1.257783 2.253834 22 Cl 2.234368 2.509967 2.514974 2.896402 3.494514 21 22 21 O 0.000000 22 Cl 3.450804 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 -5.004017 0.785167 0.510475 2 6 0 -3.607784 0.320366 0.169824 3 6 0 -2.653667 1.192429 -0.361403 4 6 0 -1.374739 0.766369 -0.704963 5 6 0 -0.961947 -0.582132 -0.529715 6 8 0 0.231564 -1.010003 -0.859151 7 6 0 -1.936833 -1.452808 0.027342 8 6 0 -3.212570 -1.010023 0.353843 9 1 0 -3.922789 -1.719322 0.770958 10 1 0 -1.664744 -2.491497 0.188014 11 1 0 -0.667628 1.473582 -1.124745 12 1 0 -2.918898 2.235110 -0.516849 13 1 0 -5.025151 1.857583 0.718387 14 1 0 -5.709006 0.601355 -0.308269 15 1 0 -5.395276 0.268897 1.390801 16 6 0 1.899977 0.275045 -0.237346 17 1 0 1.896504 0.553725 -1.273229 18 1 0 1.177029 0.714576 0.424272 19 6 0 2.671558 -0.961180 0.199516 20 8 0 3.356398 -1.528730 -0.688514 21 8 0 2.554718 -1.299202 1.405380 22 17 0 3.421684 1.835886 0.253147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3207266 0.2869273 0.2538694 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 803.2862274293 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.11D-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. Inv3: Mode=1 IEnd= 11844507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1848 1468. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 7.45D-15 for 1696 1664. Error on total polarization charges = 0.03124 SCF Done: E(RB3LYP) = -1034.73670757 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0034 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 0.13280753D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.05D+02 9.54D+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= 5.17D+01 1.40D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.73D-01 1.95D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 5.86D-03 1.52D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.27D-05 6.73D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 4.86D-08 3.32D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 8.48D-11 8.46D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.40D-13 5.45D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 2.78D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.83 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 -- -101.48310 -19.05517 -19.05480 -19.05434 -10.25132 Alpha occ. eigenvalues -- -10.21913 -10.19825 -10.15633 -10.15601 -10.15592 Alpha occ. eigenvalues -- -10.15551 -10.14457 -10.14417 -9.39695 -7.15821 Alpha occ. eigenvalues -- -7.15358 -7.15352 -1.01718 -0.95857 -0.92914 Alpha occ. eigenvalues -- -0.83056 -0.76052 -0.73949 -0.72792 -0.68372 Alpha occ. eigenvalues -- -0.65370 -0.59107 -0.55767 -0.50489 -0.47210 Alpha occ. eigenvalues -- -0.45442 -0.44591 -0.43664 -0.42722 -0.41131 Alpha occ. eigenvalues -- -0.40646 -0.40077 -0.39023 -0.37909 -0.37399 Alpha occ. eigenvalues -- -0.36326 -0.33879 -0.32900 -0.30940 -0.28919 Alpha occ. eigenvalues -- -0.27477 -0.27281 -0.24617 -0.24254 -0.24064 Alpha occ. eigenvalues -- -0.22895 -0.22244 -0.17983 Alpha virt. eigenvalues -- -0.04011 -0.00141 0.00801 0.01739 0.01959 Alpha virt. eigenvalues -- 0.02643 0.03482 0.04305 0.04665 0.04992 Alpha virt. eigenvalues -- 0.05778 0.06074 0.06255 0.06991 0.07434 Alpha virt. eigenvalues -- 0.08022 0.08468 0.08810 0.09689 0.10030 Alpha virt. eigenvalues -- 0.10363 0.11205 0.11607 0.11877 0.12525 Alpha virt. eigenvalues -- 0.13470 0.13865 0.14071 0.15404 0.15601 Alpha virt. eigenvalues -- 0.16307 0.16567 0.17191 0.17427 0.17932 Alpha virt. eigenvalues -- 0.18636 0.19112 0.20162 0.20259 0.21141 Alpha virt. eigenvalues -- 0.21460 0.21888 0.22088 0.22376 0.23080 Alpha virt. eigenvalues -- 0.23280 0.23699 0.24319 0.24794 0.24930 Alpha virt. eigenvalues -- 0.25945 0.26457 0.26863 0.27325 0.27679 Alpha virt. eigenvalues -- 0.28023 0.28708 0.29122 0.29616 0.30742 Alpha virt. eigenvalues -- 0.31300 0.32113 0.32615 0.33331 0.34998 Alpha virt. eigenvalues -- 0.35116 0.35647 0.36341 0.37190 0.39128 Alpha virt. eigenvalues -- 0.39568 0.40563 0.42346 0.43724 0.44681 Alpha virt. eigenvalues -- 0.44941 0.45993 0.47569 0.47657 0.48170 Alpha virt. eigenvalues -- 0.48604 0.49159 0.50610 0.52073 0.52566 Alpha virt. eigenvalues -- 0.53436 0.53536 0.53694 0.54452 0.55437 Alpha virt. eigenvalues -- 0.55723 0.56222 0.57576 0.58078 0.59744 Alpha virt. eigenvalues -- 0.60960 0.61371 0.61909 0.63496 0.63723 Alpha virt. eigenvalues -- 0.64175 0.65602 0.66319 0.67543 0.67575 Alpha virt. eigenvalues -- 0.68653 0.69253 0.69571 0.70644 0.71739 Alpha virt. eigenvalues -- 0.72024 0.72626 0.74081 0.74622 0.75486 Alpha virt. eigenvalues -- 0.75602 0.77126 0.78587 0.79366 0.79570 Alpha virt. eigenvalues -- 0.80206 0.81220 0.82255 0.82642 0.83135 Alpha virt. eigenvalues -- 0.84409 0.85188 0.86642 0.87813 0.88806 Alpha virt. eigenvalues -- 0.88981 0.90109 0.91260 0.93347 0.93934 Alpha virt. eigenvalues -- 0.95668 0.99046 1.01226 1.03262 1.04120 Alpha virt. eigenvalues -- 1.05221 1.06641 1.08121 1.09385 1.10514 Alpha virt. eigenvalues -- 1.12565 1.13117 1.14327 1.15277 1.16721 Alpha virt. eigenvalues -- 1.16944 1.19189 1.20237 1.21602 1.22591 Alpha virt. eigenvalues -- 1.23606 1.24992 1.25317 1.27268 1.28433 Alpha virt. eigenvalues -- 1.29345 1.29826 1.32907 1.34004 1.34504 Alpha virt. eigenvalues -- 1.35279 1.36249 1.37458 1.37799 1.39362 Alpha virt. eigenvalues -- 1.40664 1.40997 1.41898 1.45990 1.49855 Alpha virt. eigenvalues -- 1.53274 1.54818 1.56405 1.58652 1.59615 Alpha virt. eigenvalues -- 1.61388 1.65185 1.66145 1.67310 1.69623 Alpha virt. eigenvalues -- 1.70337 1.71602 1.72533 1.76590 1.78025 Alpha virt. eigenvalues -- 1.79980 1.81213 1.82127 1.82916 1.83517 Alpha virt. eigenvalues -- 1.85177 1.86196 1.88096 1.92511 1.96381 Alpha virt. eigenvalues -- 1.97226 2.01202 2.02013 2.06522 2.07940 Alpha virt. eigenvalues -- 2.16134 2.20399 2.22676 2.23535 2.25017 Alpha virt. eigenvalues -- 2.25064 2.27733 2.29247 2.30982 2.32599 Alpha virt. eigenvalues -- 2.36180 2.36742 2.37225 2.38763 2.41138 Alpha virt. eigenvalues -- 2.42230 2.42674 2.44898 2.46103 2.49337 Alpha virt. eigenvalues -- 2.51585 2.51953 2.53518 2.57391 2.60835 Alpha virt. eigenvalues -- 2.62609 2.66739 2.68128 2.68306 2.69366 Alpha virt. eigenvalues -- 2.70852 2.73235 2.73829 2.74596 2.77084 Alpha virt. eigenvalues -- 2.78398 2.78594 2.80211 2.83188 2.85487 Alpha virt. eigenvalues -- 2.90178 2.90563 2.91674 2.94835 2.96348 Alpha virt. eigenvalues -- 2.99719 3.04755 3.07110 3.08308 3.10248 Alpha virt. eigenvalues -- 3.10686 3.13080 3.14764 3.15326 3.17868 Alpha virt. eigenvalues -- 3.20237 3.24356 3.26713 3.29189 3.30420 Alpha virt. eigenvalues -- 3.34180 3.34696 3.35735 3.36891 3.37539 Alpha virt. eigenvalues -- 3.39336 3.39737 3.40277 3.43221 3.44940 Alpha virt. eigenvalues -- 3.46385 3.48376 3.49677 3.50376 3.52233 Alpha virt. eigenvalues -- 3.53565 3.54435 3.55537 3.58975 3.59443 Alpha virt. eigenvalues -- 3.60329 3.61672 3.64191 3.65536 3.66591 Alpha virt. eigenvalues -- 3.68468 3.70522 3.73638 3.75815 3.75960 Alpha virt. eigenvalues -- 3.79542 3.79805 3.82088 3.85893 3.87846 Alpha virt. eigenvalues -- 3.89765 3.96045 3.96817 3.98643 4.08347 Alpha virt. eigenvalues -- 4.10104 4.11041 4.15547 4.16370 4.20314 Alpha virt. eigenvalues -- 4.26782 4.31782 4.37292 4.48439 4.55441 Alpha virt. eigenvalues -- 4.69295 4.80333 4.86888 5.09068 5.15135 Alpha virt. eigenvalues -- 5.19830 5.22181 5.24081 5.28986 5.46964 Alpha virt. eigenvalues -- 5.84803 6.00563 6.11776 6.80532 6.87500 Alpha virt. eigenvalues -- 6.90248 6.90783 6.98195 7.03858 7.07363 Alpha virt. eigenvalues -- 7.12636 7.14392 7.17998 7.27120 7.28833 Alpha virt. eigenvalues -- 7.33168 7.38201 7.41054 9.80751 23.69011 Alpha virt. eigenvalues -- 23.89217 23.94974 24.03712 24.08139 24.10391 Alpha virt. eigenvalues -- 24.13362 24.15335 24.23497 25.91513 25.95056 Alpha virt. eigenvalues -- 26.53876 50.02186 50.08287 50.11716 215.79964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.592421 -0.120914 0.144976 -0.059865 -0.112776 -0.002710 2 C -0.120914 6.225868 -0.761140 0.663981 -1.187039 -0.037562 3 C 0.144976 -0.761140 8.501285 -1.683838 0.920623 -0.017721 4 C -0.059865 0.663981 -1.683838 9.016260 -0.765943 -0.174654 5 C -0.112776 -1.187039 0.920623 -0.765943 7.411389 0.536575 6 O -0.002710 -0.037562 -0.017721 -0.174654 0.536575 8.761793 7 C 0.140571 0.988493 -1.134647 -1.075361 -1.402454 -0.386363 8 C -0.299991 -0.269995 0.267399 -0.490657 0.812702 0.004030 9 H -0.002173 -0.093532 0.039615 -0.022140 0.017428 -0.000893 10 H 0.001563 0.034689 -0.016036 0.040794 -0.118201 0.007903 11 H 0.001133 0.040755 -0.077815 0.465668 -0.131452 0.005972 12 H -0.001297 -0.098005 0.403496 -0.012010 0.017447 -0.000914 13 H 0.461426 -0.105376 0.007939 0.014759 -0.002739 -0.000018 14 H 0.344808 0.034393 -0.035561 0.005663 0.006112 0.000028 15 H 0.452431 -0.086261 0.011055 -0.004296 -0.003639 -0.000027 16 C -0.008497 -0.016705 0.006792 0.132825 -0.100977 0.044310 17 H 0.000130 0.001986 -0.008066 -0.007623 0.033721 -0.034443 18 H 0.000998 0.007550 -0.017532 0.033275 -0.016811 -0.041810 19 C -0.001486 0.004683 -0.023992 -0.053076 0.012404 0.007966 20 O 0.000000 0.000668 -0.003521 0.012592 -0.006253 -0.003565 21 O 0.000175 -0.000281 0.007584 -0.021458 0.011586 -0.003770 22 Cl -0.000790 -0.006302 0.009513 0.016863 -0.043593 0.043028 7 8 9 10 11 12 1 C 0.140571 -0.299991 -0.002173 0.001563 0.001133 -0.001297 2 C 0.988493 -0.269995 -0.093532 0.034689 0.040755 -0.098005 3 C -1.134647 0.267399 0.039615 -0.016036 -0.077815 0.403496 4 C -1.075361 -0.490657 -0.022140 0.040794 0.465668 -0.012010 5 C -1.402454 0.812702 0.017428 -0.118201 -0.131452 0.017447 6 O -0.386363 0.004030 -0.000893 0.007903 0.005972 -0.000914 7 C 9.909019 -1.345787 -0.034713 0.468579 0.048967 -0.023107 8 C -1.345787 7.401473 0.422075 -0.078780 -0.017735 0.039073 9 H -0.034713 0.422075 0.594504 -0.007739 0.000126 -0.000575 10 H 0.468579 -0.078780 -0.007739 0.589386 -0.000544 0.000131 11 H 0.048967 -0.017735 0.000126 -0.000544 0.585218 -0.007370 12 H -0.023107 0.039073 -0.000575 0.000131 -0.007370 0.594933 13 H 0.004640 -0.013609 -0.000055 0.000020 -0.000060 0.003807 14 H -0.013045 0.009535 0.000703 0.000009 0.000015 0.000691 15 H 0.012867 -0.016807 0.003173 -0.000043 0.000018 -0.000083 16 C -0.198773 0.064440 0.000201 -0.000982 -0.001647 0.000182 17 H -0.000633 -0.001148 -0.000001 0.000026 -0.000283 0.000016 18 H 0.023980 -0.008221 -0.000004 0.000029 -0.001391 0.000068 19 C 0.060856 -0.009816 -0.000024 0.000668 0.002176 0.000121 20 O -0.006097 -0.003202 -0.000000 0.000046 -0.000081 0.000001 21 O 0.012627 0.000309 -0.000002 -0.000182 0.000146 -0.000001 22 Cl -0.022692 0.005915 0.000006 -0.000017 0.000612 -0.000074 13 14 15 16 17 18 1 C 0.461426 0.344808 0.452431 -0.008497 0.000130 0.000998 2 C -0.105376 0.034393 -0.086261 -0.016705 0.001986 0.007550 3 C 0.007939 -0.035561 0.011055 0.006792 -0.008066 -0.017532 4 C 0.014759 0.005663 -0.004296 0.132825 -0.007623 0.033275 5 C -0.002739 0.006112 -0.003639 -0.100977 0.033721 -0.016811 6 O -0.000018 0.000028 -0.000027 0.044310 -0.034443 -0.041810 7 C 0.004640 -0.013045 0.012867 -0.198773 -0.000633 0.023980 8 C -0.013609 0.009535 -0.016807 0.064440 -0.001148 -0.008221 9 H -0.000055 0.000703 0.003173 0.000201 -0.000001 -0.000004 10 H 0.000020 0.000009 -0.000043 -0.000982 0.000026 0.000029 11 H -0.000060 0.000015 0.000018 -0.001647 -0.000283 -0.001391 12 H 0.003807 0.000691 -0.000083 0.000182 0.000016 0.000068 13 H 0.570318 -0.034925 -0.025643 -0.000076 0.000000 0.000001 14 H -0.034925 0.589946 -0.037361 0.000131 -0.000000 -0.000001 15 H -0.025643 -0.037361 0.573683 -0.000091 0.000000 0.000001 16 C -0.000076 0.000131 -0.000091 5.375687 0.412139 0.417734 17 H 0.000000 -0.000000 0.000000 0.412139 0.557741 -0.031413 18 H 0.000001 -0.000001 0.000001 0.417734 -0.031413 0.558065 19 C -0.000012 0.000012 -0.000008 0.115345 -0.021023 -0.031790 20 O 0.000000 -0.000000 0.000000 -0.055424 -0.008312 0.009453 21 O 0.000000 -0.000000 0.000000 -0.066832 0.008618 -0.009398 22 Cl -0.000002 0.000001 -0.000001 0.024248 -0.072521 -0.073063 19 20 21 22 1 C -0.001486 0.000000 0.000175 -0.000790 2 C 0.004683 0.000668 -0.000281 -0.006302 3 C -0.023992 -0.003521 0.007584 0.009513 4 C -0.053076 0.012592 -0.021458 0.016863 5 C 0.012404 -0.006253 0.011586 -0.043593 6 O 0.007966 -0.003565 -0.003770 0.043028 7 C 0.060856 -0.006097 0.012627 -0.022692 8 C -0.009816 -0.003202 0.000309 0.005915 9 H -0.000024 -0.000000 -0.000002 0.000006 10 H 0.000668 0.000046 -0.000182 -0.000017 11 H 0.002176 -0.000081 0.000146 0.000612 12 H 0.000121 0.000001 -0.000001 -0.000074 13 H -0.000012 0.000000 0.000000 -0.000002 14 H 0.000012 -0.000000 -0.000000 0.000001 15 H -0.000008 0.000000 0.000000 -0.000001 16 C 0.115345 -0.055424 -0.066832 0.024248 17 H -0.021023 -0.008312 0.008618 -0.072521 18 H -0.031790 0.009453 -0.009398 -0.073063 19 C 4.758615 0.382371 0.371039 0.016135 20 O 0.382371 8.508973 -0.095579 -0.012977 21 O 0.371039 -0.095579 8.514482 -0.014940 22 Cl 0.016135 -0.012977 -0.014940 17.601197 Mulliken charges: 1 1 C -0.530133 2 C 0.780048 3 C -0.540409 4 C -0.031759 5 C 0.111891 6 O -0.707152 7 C -0.026927 8 C -0.471200 9 H 0.084022 10 H 0.078680 11 H 0.087571 12 H 0.083469 13 H 0.119601 14 H 0.128844 15 H 0.121033 16 C -0.144028 17 H 0.171091 18 H 0.180283 19 C 0.408837 20 O -0.719094 21 O -0.714122 22 Cl -0.470546 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160655 2 C 0.780048 3 C -0.456940 4 C 0.055812 5 C 0.111891 6 O -0.707152 7 C 0.051753 8 C -0.387178 16 C 0.207346 19 C 0.408837 20 O -0.719094 21 O -0.714122 22 Cl -0.470546 APT charges: 1 1 C 0.170300 2 C -0.232573 3 C 0.119035 4 C -0.279077 5 C 1.100076 6 O -1.851694 7 C -0.351882 8 C 0.137780 9 H 0.000613 10 H 0.014900 11 H 0.019355 12 H 0.006745 13 H -0.042427 14 H -0.089411 15 H -0.050927 16 C 1.546911 17 H -0.061994 18 H -0.066068 19 C 1.690592 20 O -1.264628 21 O -1.248587 22 Cl -1.267038 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012465 2 C -0.232573 3 C 0.125780 4 C -0.259722 5 C 1.100076 6 O -1.851694 7 C -0.336982 8 C 0.138392 16 C 1.418849 19 C 1.690592 20 O -1.264628 21 O -1.248587 22 Cl -1.267038 Electronic spatial extent (au): = 4220.2118 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -20.4699 Y= 5.7821 Z= -0.7775 Tot= 21.2851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.0900 YY= -114.4556 ZZ= -103.6719 XY= 6.8722 XZ= -7.7006 YZ= -3.1488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3509 YY= 15.2836 ZZ= 26.0673 XY= 6.8722 XZ= -7.7006 YZ= -3.1488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -243.6787 YYY= 2.9562 ZZZ= -7.3117 XYY= -77.2847 XXY= 14.5421 XXZ= -3.9865 XZZ= -16.6226 YZZ= 14.4705 YYZ= -1.8062 XYZ= 0.3774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5643.0108 YYYY= -1002.4049 ZZZZ= -345.4549 XXXY= 27.9217 XXXZ= -41.2599 YYYX= -14.9465 YYYZ= -11.9891 ZZZX= -33.3176 ZZZY= 7.8631 XXYY= -1180.0816 XXZZ= -929.6062 YYZZ= -235.9920 XXYZ= -28.4546 YYXZ= -16.4957 ZZXY= 31.4128 N-N= 8.032862274293D+02 E-N=-4.075777360170D+03 KE= 1.031253547008D+03 Exact polarizability: 327.365 22.755 236.420 -11.894 -1.618 167.712 Approx polarizability: 319.523 22.129 262.528 -17.549 0.393 190.128 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095757 -0.000078787 0.000014751 2 6 -0.000323917 0.000605896 -0.000092692 3 6 0.000013323 -0.000316757 0.000320490 4 6 -0.000213417 -0.000134648 0.000234724 5 6 0.000934331 0.000655152 0.000236727 6 8 -0.001229295 -0.000733603 -0.001083462 7 6 -0.000012937 -0.000347265 -0.000258823 8 6 -0.000109223 -0.000122257 -0.000190791 9 1 -0.000070003 0.000079073 -0.000020321 10 1 0.000065232 0.000139452 0.000011403 11 1 0.000236477 -0.000076740 -0.000122439 12 1 -0.000029243 0.000120502 0.000106777 13 1 -0.000013370 -0.000135050 0.000016340 14 1 -0.000021980 -0.000026930 -0.000068795 15 1 -0.000120957 -0.000062929 0.000059593 16 6 0.001397795 0.000557347 0.001095019 17 1 0.000137441 0.000311834 -0.000414958 18 1 -0.000062936 -0.000242336 -0.000318206 19 6 -0.000493830 0.000129470 -0.000246414 20 8 -0.000376543 0.000130642 0.000614399 21 8 0.000346454 -0.000442111 0.000289378 22 17 -0.000149159 -0.000009957 -0.000182702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397795 RMS 0.000409451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000811406 RMS 0.000243616 Search for a saddle point. Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02222 -0.00878 0.00001 0.00265 0.00648 Eigenvalues --- 0.01323 0.01442 0.01521 0.01669 0.01751 Eigenvalues --- 0.01854 0.02053 0.02141 0.02409 0.02743 Eigenvalues --- 0.02764 0.03390 0.04719 0.05655 0.05716 Eigenvalues --- 0.05807 0.06324 0.06764 0.08351 0.08770 Eigenvalues --- 0.10694 0.11102 0.11763 0.11829 0.12291 Eigenvalues --- 0.12582 0.13681 0.14550 0.17697 0.18544 Eigenvalues --- 0.19259 0.19621 0.20609 0.21733 0.22176 Eigenvalues --- 0.29739 0.30086 0.31865 0.32079 0.33041 Eigenvalues --- 0.33337 0.33566 0.34274 0.34409 0.34876 Eigenvalues --- 0.35093 0.35558 0.35921 0.38372 0.42773 Eigenvalues --- 0.43552 0.47303 0.50631 0.52327 0.72098 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.60870 -0.54523 -0.25028 0.23931 -0.22703 D42 A32 A34 R15 R14 1 0.21605 -0.16631 -0.16053 -0.13584 -0.12007 RFO step: Lambda0=3.208995117D-05 Lambda=-8.81606466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16243071 RMS(Int)= 0.04332572 Iteration 2 RMS(Cart)= 0.14454145 RMS(Int)= 0.01854087 Iteration 3 RMS(Cart)= 0.06369287 RMS(Int)= 0.01043351 Iteration 4 RMS(Cart)= 0.00391477 RMS(Int)= 0.01028450 Iteration 5 RMS(Cart)= 0.00016603 RMS(Int)= 0.01028443 Iteration 6 RMS(Cart)= 0.00001053 RMS(Int)= 0.01028443 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.01028443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85439 -0.00003 0.00000 -0.00042 -0.00042 2.85397 R2 2.06469 -0.00007 0.00000 -0.00025 -0.00025 2.06444 R3 2.07107 0.00006 0.00000 0.00049 0.00049 2.07157 R4 2.06542 0.00003 0.00000 -0.00020 -0.00020 2.06522 R5 2.64091 0.00040 0.00000 0.00082 0.00082 2.64173 R6 2.64561 -0.00027 0.00000 -0.00047 -0.00047 2.64514 R7 2.62884 -0.00006 0.00000 -0.00230 -0.00230 2.62653 R8 2.05424 -0.00007 0.00000 -0.00034 -0.00034 2.05390 R9 2.68552 -0.00028 0.00000 -0.00306 -0.00306 2.68246 R10 2.04961 0.00015 0.00000 -0.00031 -0.00031 2.04930 R11 2.47552 -0.00025 0.00000 0.00153 0.00153 2.47705 R12 2.68500 0.00029 0.00000 -0.00143 -0.00143 2.68357 R13 4.14948 0.00081 0.00000 -0.01553 -0.02249 4.12700 R14 4.38674 0.00040 0.00000 0.00829 0.00301 4.38976 R15 4.43794 -0.00006 0.00000 -0.02313 -0.02826 4.40968 R16 2.62540 -0.00009 0.00000 0.00188 0.00188 2.62729 R17 2.05166 -0.00005 0.00000 -0.00024 -0.00024 2.05141 R18 2.05407 0.00007 0.00000 0.00009 0.00009 2.05416 R19 2.02715 -0.00032 0.00000 -0.00383 0.01553 2.04268 R20 2.02966 0.00025 0.00000 0.00381 0.02085 2.05050 R21 2.87489 0.00078 0.00000 0.01041 0.01041 2.88531 R22 4.22234 -0.00018 0.00000 0.04584 0.04584 4.26819 R23 2.37514 0.00044 0.00000 0.00399 0.00399 2.37913 R24 2.37687 -0.00060 0.00000 -0.00531 -0.00531 2.37155 A1 1.94210 0.00005 0.00000 0.00034 0.00033 1.94243 A2 1.95467 0.00004 0.00000 -0.00341 -0.00341 1.95126 A3 1.94679 -0.00011 0.00000 0.00239 0.00238 1.94917 A4 1.86956 -0.00007 0.00000 -0.00139 -0.00140 1.86816 A5 1.87910 0.00012 0.00000 0.00254 0.00254 1.88163 A6 1.86734 -0.00003 0.00000 -0.00042 -0.00042 1.86692 A7 2.12327 0.00016 0.00000 -0.00273 -0.00273 2.12054 A8 2.12201 -0.00013 0.00000 0.00230 0.00230 2.12431 A9 2.03781 -0.00003 0.00000 0.00027 0.00022 2.03803 A10 2.12990 0.00026 0.00000 0.00004 0.00000 2.12990 A11 2.07867 -0.00005 0.00000 0.00077 0.00079 2.07945 A12 2.07461 -0.00022 0.00000 -0.00084 -0.00082 2.07378 A13 2.12611 -0.00026 0.00000 -0.00055 -0.00064 2.12547 A14 2.08892 -0.00009 0.00000 -0.00029 -0.00033 2.08859 A15 2.06813 0.00036 0.00000 0.00071 0.00066 2.06879 A16 2.14547 0.00051 0.00000 -0.00858 -0.00864 2.13684 A17 2.01587 -0.00001 0.00000 0.00245 0.00234 2.01821 A18 2.12183 -0.00050 0.00000 0.00605 0.00599 2.12782 A19 2.01517 0.00022 0.00000 -0.00445 -0.02549 1.98969 A20 2.06950 -0.00016 0.00000 -0.27493 -0.27594 1.79357 A21 1.56030 0.00022 0.00000 0.06208 0.09920 1.65950 A22 0.81490 -0.00016 0.00000 0.00016 0.01150 0.82641 A23 2.12572 0.00030 0.00000 -0.00178 -0.00182 2.12390 A24 2.06273 -0.00019 0.00000 0.00093 0.00094 2.06366 A25 2.09470 -0.00011 0.00000 0.00081 0.00082 2.09552 A26 2.13080 -0.00026 0.00000 -0.00067 -0.00072 2.13009 A27 2.07841 0.00015 0.00000 0.00035 0.00036 2.07877 A28 2.07395 0.00012 0.00000 0.00037 0.00038 2.07433 A29 1.56192 0.00027 0.00000 0.01208 0.01535 1.57727 A30 2.07871 -0.00046 0.00000 -0.00546 0.00461 2.08332 A31 2.08293 0.00039 0.00000 0.00252 -0.00758 2.07535 A32 1.60351 0.00019 0.00000 -0.02653 -0.02374 1.57977 A33 2.09097 0.00000 0.00000 0.00800 0.00703 2.09800 A34 1.60812 0.00006 0.00000 -0.00124 0.00040 1.60852 A35 1.73068 -0.00000 0.00000 0.00789 0.00736 1.73804 A36 2.02683 0.00081 0.00000 0.00337 0.00337 2.03020 A37 2.03373 -0.00026 0.00000 0.00315 0.00315 2.03688 A38 2.22262 -0.00055 0.00000 -0.00652 -0.00652 2.21610 A39 3.29260 0.00027 0.00000 0.01997 0.02271 3.31531 A40 3.12297 0.00031 0.00000 -0.00503 -0.00542 3.11755 D1 -0.44090 -0.00003 0.00000 0.00694 0.00694 -0.43396 D2 2.71642 0.00012 0.00000 0.01870 0.01870 2.73512 D3 1.65110 -0.00005 0.00000 0.00308 0.00308 1.65417 D4 -1.47477 0.00010 0.00000 0.01483 0.01484 -1.45993 D5 -2.53969 -0.00014 0.00000 0.00185 0.00185 -2.53784 D6 0.61763 0.00001 0.00000 0.01360 0.01360 0.63124 D7 -3.11681 0.00014 0.00000 0.01895 0.01893 -3.09788 D8 0.01875 0.00015 0.00000 0.01413 0.01412 0.03286 D9 0.00977 0.00000 0.00000 0.00775 0.00775 0.01752 D10 -3.13785 0.00001 0.00000 0.00293 0.00293 -3.13492 D11 3.12621 -0.00017 0.00000 -0.02781 -0.02783 3.09838 D12 -0.02211 -0.00014 0.00000 -0.01944 -0.01944 -0.04154 D13 -0.00038 -0.00003 0.00000 -0.01658 -0.01657 -0.01696 D14 3.13448 0.00000 0.00000 -0.00821 -0.00818 3.12630 D15 -0.00485 0.00002 0.00000 0.01519 0.01518 0.01033 D16 3.12983 -0.00007 0.00000 -0.00606 -0.00603 3.12379 D17 -3.14043 0.00001 0.00000 0.01999 0.01997 -3.12045 D18 -0.00575 -0.00008 0.00000 -0.00125 -0.00124 -0.00699 D19 3.12820 -0.00018 0.00000 -0.05032 -0.05024 3.07795 D20 -0.00913 -0.00000 0.00000 -0.02801 -0.02802 -0.03716 D21 -0.00656 -0.00010 0.00000 -0.02932 -0.02926 -0.03582 D22 3.13929 0.00008 0.00000 -0.00701 -0.00704 3.13225 D23 0.79006 0.00008 0.00000 -0.01119 -0.02307 0.76699 D24 0.25739 0.00018 0.00000 -0.00492 0.04590 0.30329 D25 0.92253 0.00026 0.00000 0.24648 0.20749 1.13002 D26 -2.35605 -0.00011 0.00000 -0.03483 -0.04668 -2.40273 D27 -2.88872 -0.00001 0.00000 -0.02856 0.02229 -2.86643 D28 -2.22358 0.00007 0.00000 0.22283 0.18388 -2.03970 D29 0.01841 -0.00002 0.00000 0.01928 0.01926 0.03768 D30 -3.13268 0.00002 0.00000 0.01374 0.01372 -3.11896 D31 -3.11898 0.00015 0.00000 0.04130 0.04140 -3.07759 D32 0.01311 0.00019 0.00000 0.03576 0.03585 0.04896 D33 2.38915 0.00040 0.00000 0.59155 0.58235 2.97150 D34 -0.01423 0.00004 0.00000 0.00275 0.00278 -0.01145 D35 3.13407 0.00001 0.00000 -0.00560 -0.00560 3.12848 D36 3.13703 0.00000 0.00000 0.00839 0.00843 -3.13773 D37 0.00215 -0.00003 0.00000 0.00003 0.00005 0.00220 D38 1.51906 0.00024 0.00000 0.03071 0.03063 1.54969 D39 -1.62402 0.00012 0.00000 0.03153 0.03145 -1.59257 D40 0.09591 0.00025 0.00000 0.00990 0.01084 0.10675 D41 -3.04717 0.00012 0.00000 0.01072 0.01166 -3.03551 D42 2.97213 -0.00013 0.00000 0.03054 0.02937 3.00150 D43 -0.17095 -0.00026 0.00000 0.03136 0.03019 -0.14075 D44 -1.60391 -0.00006 0.00000 0.03574 0.03605 -1.56786 D45 1.53620 -0.00019 0.00000 0.03656 0.03687 1.57307 Item Value Threshold Converged? Maximum Force 0.000811 0.000002 NO RMS Force 0.000244 0.000001 NO Maximum Displacement 1.524884 0.000006 NO RMS Displacement 0.356346 0.000004 NO Predicted change in Energy=-2.650405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127719 -0.204875 -0.010785 2 6 0 0.030569 -0.039205 1.487212 3 6 0 1.168087 -0.059182 2.299555 4 6 0 1.087552 0.041041 3.683497 5 6 0 -0.158521 0.157321 4.353385 6 8 0 -0.254319 0.182446 5.660436 7 6 0 -1.303803 0.211430 3.515504 8 6 0 -1.202590 0.109053 2.132678 9 1 0 -2.110721 0.143941 1.536283 10 1 0 -2.277365 0.321957 3.982842 11 1 0 1.993824 0.004662 4.277939 12 1 0 2.146280 -0.166221 1.838050 13 1 0 1.110092 0.097935 -0.380528 14 1 0 -0.023017 -1.246987 -0.315727 15 1 0 -0.624410 0.392087 -0.532608 16 6 0 1.227198 1.456841 6.635370 17 1 0 1.914734 0.682840 6.324483 18 1 0 0.896797 2.196441 5.913412 19 6 0 0.496818 1.303822 7.967423 20 8 0 0.838384 0.325315 8.682185 21 8 0 -0.377107 2.164285 8.233528 22 17 0 2.954022 2.752097 7.300039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510258 0.000000 3 C 2.537964 1.397944 0.000000 4 C 3.824849 2.438713 1.389902 0.000000 5 C 4.388519 2.879119 2.454584 1.419496 0.000000 6 O 5.697255 4.188806 3.657478 2.393512 1.310798 7 C 3.828483 2.440766 2.768033 2.403296 1.420086 8 C 2.542185 1.399746 2.382491 2.766662 2.454374 9 H 2.743302 2.149668 3.372599 3.853579 3.427438 10 H 4.691592 3.418357 3.853552 3.389866 2.157292 11 H 4.681817 3.412397 2.144743 1.084441 2.159070 12 H 2.737567 2.148360 1.086878 2.137647 3.426908 13 H 1.092456 2.161626 2.685310 4.064486 4.901310 14 H 1.096225 2.170760 3.109552 4.345823 4.877608 15 H 1.092868 2.166722 3.381987 4.563945 4.913766 16 C 6.938409 5.493051 4.593595 3.276819 2.969246 17 H 6.642069 5.241242 4.160303 2.840940 2.908570 18 H 6.438471 5.033856 4.268653 3.107194 2.775858 19 C 8.127989 6.634324 5.867974 4.505065 3.847753 20 O 8.738070 7.249350 6.402696 5.012961 4.445284 21 O 8.592815 7.108752 6.522535 5.230313 4.373922 22 Cl 8.377340 7.080036 6.008136 4.890083 5.010344 6 7 8 9 10 6 O 0.000000 7 C 2.388093 0.000000 8 C 3.653722 1.390300 0.000000 9 H 4.522870 2.138455 1.087017 0.000000 10 H 2.631825 1.085562 2.150250 2.458681 0.000000 11 H 2.645194 3.390929 3.850988 4.937952 4.293113 12 H 4.527149 3.854808 3.373057 4.278939 4.940353 13 H 6.193707 4.584630 3.415381 3.748322 5.528476 14 H 6.149091 4.294849 3.037256 3.118194 5.101114 15 H 6.207633 4.108701 2.741924 2.559493 4.808998 16 C 2.183912 4.206017 5.290996 6.234268 4.539365 17 H 2.322959 4.297856 5.255299 6.278659 4.815310 18 H 2.333504 3.812200 4.801934 5.693608 4.161261 19 C 2.672804 4.924951 6.193522 7.035919 4.953488 20 O 3.216423 5.594329 6.863555 7.732660 5.638416 21 O 3.250164 5.189620 6.490437 7.206962 5.007343 22 Cl 4.425478 6.237529 7.138959 8.104010 6.654081 11 12 13 14 15 11 H 0.000000 12 H 2.450613 0.000000 13 H 4.742468 2.462835 0.000000 14 H 5.170692 3.242324 1.759816 0.000000 15 H 5.490593 3.688964 1.765828 1.759339 0.000000 16 C 2.872981 5.147166 7.147249 7.562505 7.479442 17 H 2.157434 4.571936 6.778402 7.181331 7.317888 18 H 2.946546 4.873597 6.637989 7.176729 6.864469 19 C 4.188214 6.515440 8.456865 8.682595 8.622004 20 O 4.564563 6.985297 9.069636 9.174779 9.330414 21 O 5.092344 7.259537 8.982401 9.211511 8.946898 22 Cl 4.195649 6.245186 8.332813 9.102491 8.928896 16 17 18 19 20 16 C 0.000000 17 H 1.080941 0.000000 18 H 1.085079 1.869803 0.000000 19 C 1.526839 2.257289 2.275019 0.000000 20 O 2.370861 2.616317 3.342249 1.258979 0.000000 21 O 2.372421 3.330415 2.647037 1.254971 2.249560 22 Cl 2.258626 2.512698 2.542374 2.929291 3.503644 21 22 21 O 0.000000 22 Cl 3.509037 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 -5.071436 0.830243 0.151440 2 6 0 -3.653392 0.318305 0.062280 3 6 0 -2.640953 1.072564 -0.537974 4 6 0 -1.343860 0.591435 -0.671737 5 6 0 -0.975394 -0.701528 -0.216273 6 8 0 0.225186 -1.195219 -0.398123 7 6 0 -2.003613 -1.444009 0.422579 8 6 0 -3.295509 -0.945385 0.546324 9 1 0 -4.049883 -1.558236 1.033087 10 1 0 -1.762224 -2.430264 0.806606 11 1 0 -0.592157 1.202779 -1.158784 12 1 0 -2.874850 2.062195 -0.921676 13 1 0 -5.101796 1.921845 0.120710 14 1 0 -5.687930 0.468257 -0.679590 15 1 0 -5.559653 0.508132 1.074613 16 6 0 1.838528 0.217819 0.014093 17 1 0 1.486791 0.691878 -0.891435 18 1 0 1.302388 0.381426 0.943170 19 6 0 2.864849 -0.907573 -0.092644 20 8 0 3.328536 -1.133162 -1.241179 21 8 0 3.156627 -1.507453 0.970353 22 17 0 3.225953 1.955731 0.409198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3201583 0.2816526 0.2482586 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 800.0859495135 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.93D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999900 -0.006050 -0.004651 -0.011921 Ang= -1.62 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. Inv3: Mode=1 IEnd= 12036027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1695 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1651 1305. Error on total polarization charges = 0.03146 SCF Done: E(RB3LYP) = -1034.73572900 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0034 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 0.20275722D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 2.98D+02 9.01D+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= 5.74D+01 1.62D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 7.96D-01 2.39D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 5.67D-03 1.74D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.09D-05 7.79D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 4.45D-08 2.84D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 8.28D-11 8.63D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-13 7.16D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 2.82D-16 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085282 -0.000151826 -0.000017234 2 6 0.000038470 0.000530596 -0.000039393 3 6 -0.000006565 0.000023467 -0.000109309 4 6 -0.000005243 -0.000902830 -0.000584006 5 6 0.002257339 -0.001475316 0.000352439 6 8 -0.002607525 0.001895952 0.000554351 7 6 0.000031440 0.000495454 -0.000029276 8 6 0.000041813 -0.000392325 0.000116041 9 1 -0.000035586 -0.000043533 0.000083035 10 1 -0.000008989 -0.000057571 0.000021381 11 1 0.000066462 -0.000278901 -0.001122029 12 1 -0.000001576 0.000220377 -0.000088464 13 1 -0.000078816 0.000104608 -0.000028847 14 1 -0.000065061 0.000136600 -0.000076173 15 1 -0.000100457 0.000096858 0.000014656 16 6 0.001394065 -0.003114173 -0.005018298 17 1 -0.003999576 0.005884877 0.002080180 18 1 0.002567334 -0.004995178 0.004981115 19 6 0.002127973 -0.001658960 0.001679555 20 8 -0.000024006 0.001086206 -0.002137285 21 8 -0.001011615 0.001694480 -0.000980308 22 17 -0.000494599 0.000901140 0.000347870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884877 RMS 0.001703355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006202012 RMS 0.001304771 Search for a saddle point. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02441 -0.01572 -0.00008 0.00012 0.00583 Eigenvalues --- 0.01331 0.01453 0.01504 0.01640 0.01725 Eigenvalues --- 0.01862 0.02060 0.02127 0.02424 0.02753 Eigenvalues --- 0.02779 0.03759 0.04497 0.05142 0.05704 Eigenvalues --- 0.05823 0.06220 0.06501 0.08293 0.08626 Eigenvalues --- 0.10605 0.10777 0.11333 0.11777 0.11845 Eigenvalues --- 0.12589 0.13702 0.14567 0.17777 0.18639 Eigenvalues --- 0.19261 0.19536 0.20104 0.21818 0.22486 Eigenvalues --- 0.29770 0.30272 0.30579 0.32045 0.32818 Eigenvalues --- 0.33084 0.33460 0.34083 0.34321 0.34436 Eigenvalues --- 0.34894 0.35207 0.35783 0.38513 0.42766 Eigenvalues --- 0.43646 0.47436 0.50415 0.52636 0.72389 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D41 D43 1 0.59838 -0.57354 -0.24716 -0.22418 0.22135 D42 A32 A34 R15 R14 1 0.19836 -0.17321 -0.15028 -0.13298 -0.12720 RFO step: Lambda0=1.091299954D-05 Lambda=-1.58255499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.18751929 RMS(Int)= 0.03582098 Iteration 2 RMS(Cart)= 0.13757968 RMS(Int)= 0.01324674 Iteration 3 RMS(Cart)= 0.04205047 RMS(Int)= 0.00804156 Iteration 4 RMS(Cart)= 0.00181564 RMS(Int)= 0.00800541 Iteration 5 RMS(Cart)= 0.00007679 RMS(Int)= 0.00800540 Iteration 6 RMS(Cart)= 0.00000414 RMS(Int)= 0.00800540 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00800540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85397 0.00007 0.00000 0.00030 0.00030 2.85427 R2 2.06444 -0.00003 0.00000 -0.00002 -0.00002 2.06442 R3 2.07157 -0.00009 0.00000 -0.00107 -0.00107 2.07050 R4 2.06522 0.00010 0.00000 0.00085 0.00085 2.06608 R5 2.64173 0.00006 0.00000 0.00015 0.00011 2.64185 R6 2.64514 -0.00063 0.00000 0.00005 0.00001 2.64515 R7 2.62653 0.00062 0.00000 0.00408 0.00408 2.63061 R8 2.05390 0.00002 0.00000 -0.00003 -0.00003 2.05387 R9 2.68246 0.00144 0.00000 -0.00180 -0.00176 2.68070 R10 2.04930 -0.00055 0.00000 0.00120 0.00120 2.05049 R11 2.47705 0.00169 0.00000 0.00347 0.00347 2.48052 R12 2.68357 0.00010 0.00000 0.00049 0.00053 2.68411 R13 4.12700 0.00050 0.00000 0.01232 0.00656 4.13356 R14 4.38976 0.00017 0.00000 0.00167 -0.00288 4.38688 R15 4.40968 -0.00118 0.00000 0.02399 0.02104 4.43072 R16 2.62729 -0.00053 0.00000 -0.00351 -0.00351 2.62378 R17 2.05141 0.00001 0.00000 0.00010 0.00010 2.05152 R18 2.05416 -0.00002 0.00000 0.00006 0.00006 2.05422 R19 2.04268 -0.00620 0.00000 -0.01190 0.00642 2.04910 R20 2.05050 -0.00611 0.00000 -0.01828 -0.00882 2.04168 R21 2.88531 -0.00188 0.00000 -0.01799 -0.01799 2.86732 R22 4.26819 0.00024 0.00000 -0.00160 -0.00160 4.26659 R23 2.37913 -0.00207 0.00000 -0.00680 -0.00680 2.37232 R24 2.37155 0.00167 0.00000 0.00530 0.00530 2.37685 A1 1.94243 0.00004 0.00000 0.00045 0.00044 1.94288 A2 1.95126 0.00019 0.00000 0.00510 0.00510 1.95636 A3 1.94917 -0.00018 0.00000 -0.00562 -0.00562 1.94355 A4 1.86816 0.00001 0.00000 0.00233 0.00232 1.87048 A5 1.88163 -0.00002 0.00000 -0.00220 -0.00221 1.87942 A6 1.86692 -0.00004 0.00000 -0.00001 -0.00000 1.86692 A7 2.12054 0.00064 0.00000 0.00562 0.00564 2.12618 A8 2.12431 -0.00045 0.00000 -0.00625 -0.00624 2.11807 A9 2.03803 -0.00019 0.00000 0.00090 0.00081 2.03884 A10 2.12990 0.00026 0.00000 0.00218 0.00209 2.13199 A11 2.07945 -0.00020 0.00000 -0.00189 -0.00192 2.07753 A12 2.07378 -0.00006 0.00000 -0.00012 -0.00015 2.07363 A13 2.12547 -0.00013 0.00000 -0.00380 -0.00390 2.12157 A14 2.08859 -0.00095 0.00000 0.00285 0.00269 2.09128 A15 2.06879 0.00108 0.00000 0.00170 0.00154 2.07033 A16 2.13684 0.00534 0.00000 0.01499 0.01457 2.15141 A17 2.01821 -0.00104 0.00000 0.00106 0.00078 2.01899 A18 2.12782 -0.00429 0.00000 -0.01488 -0.01527 2.11255 A19 1.98969 0.00097 0.00000 -0.07803 -0.09104 1.89865 A20 1.79357 0.00187 0.00000 0.13919 0.13591 1.92948 A21 1.65950 0.00162 0.00000 -0.23620 -0.20630 1.45320 A22 0.82641 -0.00252 0.00000 -0.01138 -0.00332 0.82308 A23 2.12390 0.00097 0.00000 0.00433 0.00420 2.12810 A24 2.06366 -0.00050 0.00000 -0.00430 -0.00451 2.05916 A25 2.09552 -0.00047 0.00000 0.00043 0.00022 2.09574 A26 2.13009 0.00014 0.00000 -0.00315 -0.00322 2.12686 A27 2.07877 0.00001 0.00000 0.00157 0.00153 2.08030 A28 2.07433 -0.00015 0.00000 0.00160 0.00156 2.07589 A29 1.57727 -0.00044 0.00000 -0.00579 -0.00350 1.57377 A30 2.08332 0.00004 0.00000 -0.00908 -0.00375 2.07957 A31 2.07535 0.00053 0.00000 0.02967 0.03429 2.10965 A32 1.57977 0.00065 0.00000 0.01319 0.01456 1.59433 A33 2.09800 -0.00035 0.00000 -0.01995 -0.03045 2.06755 A34 1.60852 -0.00066 0.00000 -0.00235 -0.00085 1.60768 A35 1.73804 -0.00087 0.00000 -0.01347 -0.01390 1.72414 A36 2.03020 -0.00069 0.00000 0.00546 0.00545 2.03565 A37 2.03688 -0.00137 0.00000 -0.01734 -0.01735 2.01953 A38 2.21610 0.00206 0.00000 0.01188 0.01186 2.22797 A39 3.31531 -0.00130 0.00000 -0.01927 -0.01740 3.29791 A40 3.11755 0.00126 0.00000 0.00625 0.00549 3.12303 D1 -0.43396 -0.00010 0.00000 0.00616 0.00616 -0.42781 D2 2.73512 -0.00010 0.00000 -0.00626 -0.00626 2.72886 D3 1.65417 0.00006 0.00000 0.01289 0.01289 1.66707 D4 -1.45993 0.00006 0.00000 0.00047 0.00047 -1.45946 D5 -2.53784 0.00001 0.00000 0.01251 0.01251 -2.52533 D6 0.63124 0.00002 0.00000 0.00010 0.00009 0.63133 D7 -3.09788 -0.00017 0.00000 -0.03356 -0.03364 -3.13152 D8 0.03286 -0.00001 0.00000 -0.01462 -0.01464 0.01823 D9 0.01752 -0.00018 0.00000 -0.02185 -0.02187 -0.00435 D10 -3.13492 -0.00002 0.00000 -0.00290 -0.00287 -3.13779 D11 3.09838 0.00039 0.00000 0.03286 0.03279 3.13117 D12 -0.04154 0.00009 0.00000 0.01353 0.01351 -0.02803 D13 -0.01696 0.00038 0.00000 0.02092 0.02088 0.00392 D14 3.12630 0.00008 0.00000 0.00159 0.00161 3.12791 D15 0.01033 -0.00025 0.00000 -0.00677 -0.00672 0.00361 D16 3.12379 0.00013 0.00000 0.02514 0.02526 -3.13413 D17 -3.12045 -0.00040 0.00000 -0.02564 -0.02567 3.13707 D18 -0.00699 -0.00003 0.00000 0.00627 0.00632 -0.00067 D19 3.07795 0.00069 0.00000 0.08414 0.08451 -3.12073 D20 -0.03716 0.00048 0.00000 0.03513 0.03504 -0.00212 D21 -0.03582 0.00035 0.00000 0.05256 0.05288 0.01706 D22 3.13225 0.00013 0.00000 0.00355 0.00341 3.13566 D23 0.76699 0.00023 0.00000 0.10677 0.09313 0.86012 D24 0.30329 0.00138 0.00000 0.00524 0.04516 0.34846 D25 1.13002 -0.00102 0.00000 -0.07206 -0.09831 1.03171 D26 -2.40273 0.00051 0.00000 0.15910 0.14543 -2.25729 D27 -2.86643 0.00166 0.00000 0.05757 0.09747 -2.76896 D28 -2.03970 -0.00073 0.00000 -0.01973 -0.04600 -2.08570 D29 0.03768 -0.00025 0.00000 -0.03588 -0.03595 0.00172 D30 -3.11896 -0.00008 0.00000 -0.00022 -0.00041 -3.11938 D31 -3.07759 -0.00062 0.00000 -0.08510 -0.08472 3.12088 D32 0.04896 -0.00045 0.00000 -0.04945 -0.04918 -0.00022 D33 2.97150 -0.00120 0.00000 -0.53840 -0.52305 2.44845 D34 -0.01145 -0.00018 0.00000 0.00863 0.00868 -0.00277 D35 3.12848 0.00012 0.00000 0.02792 0.02791 -3.12680 D36 -3.13773 -0.00036 0.00000 -0.02762 -0.02755 3.11791 D37 0.00220 -0.00006 0.00000 -0.00833 -0.00832 -0.00612 D38 1.54969 0.00032 0.00000 -0.00346 -0.00468 1.54501 D39 -1.59257 0.00060 0.00000 0.00485 0.00363 -1.58893 D40 0.10675 -0.00057 0.00000 0.00468 0.00647 0.11321 D41 -3.03551 -0.00029 0.00000 0.01299 0.01478 -3.02073 D42 3.00150 0.00045 0.00000 0.00640 0.00630 3.00780 D43 -0.14075 0.00074 0.00000 0.01471 0.01461 -0.12614 D44 -1.56786 -0.00095 0.00000 -0.00971 -0.01017 -1.57803 D45 1.57307 -0.00066 0.00000 -0.00140 -0.00186 1.57122 Item Value Threshold Converged? Maximum Force 0.006202 0.000002 NO RMS Force 0.001305 0.000001 NO Maximum Displacement 1.616241 0.000006 NO RMS Displacement 0.352426 0.000004 NO Predicted change in Energy=-4.521411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052084 0.090342 0.062743 2 6 0 0.026879 0.015867 1.571112 3 6 0 1.200202 -0.091834 2.323529 4 6 0 1.184372 -0.172792 3.713142 5 6 0 -0.031249 -0.154515 4.444067 6 8 0 -0.084255 -0.205978 5.754623 7 6 0 -1.215190 -0.046382 3.666870 8 6 0 -1.179250 0.033787 2.281210 9 1 0 -2.114480 0.129287 1.735408 10 1 0 -2.165879 -0.007760 4.189615 11 1 0 2.118548 -0.248414 4.259935 12 1 0 2.157428 -0.105490 1.808943 13 1 0 1.007969 0.475240 -0.299982 14 1 0 -0.098374 -0.890945 -0.400841 15 1 0 -0.735716 0.746636 -0.316728 16 6 0 1.298142 1.277864 6.574282 17 1 0 1.951985 0.419043 6.677740 18 1 0 1.199270 1.750635 5.607846 19 6 0 0.291700 1.624938 7.655426 20 8 0 0.346137 0.950075 8.712578 21 8 0 -0.507765 2.555546 7.378250 22 17 0 2.957665 2.681894 7.184410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510416 0.000000 3 C 2.542148 1.398004 0.000000 4 C 3.831022 2.442064 1.392059 0.000000 5 C 4.388952 2.878590 2.452974 1.418563 0.000000 6 O 5.701218 4.190863 3.665414 2.403780 1.312636 7 C 3.822880 2.436969 2.764190 2.403335 1.420367 8 C 2.537907 1.399753 2.383141 2.771248 2.455874 9 H 2.737393 2.150645 3.373706 3.858122 3.428881 10 H 4.686155 3.415451 3.849655 3.387985 2.154745 11 H 4.690570 3.416825 2.148847 1.085074 2.159710 12 H 2.742268 2.147214 1.086861 2.139472 3.425871 13 H 1.092444 2.162071 2.690973 4.068934 4.897200 14 H 1.095660 2.174073 3.122030 4.368757 4.901017 15 H 1.093320 2.163218 3.379610 4.557624 4.896276 16 C 6.735206 5.314175 4.467053 3.209902 2.890814 17 H 6.890272 5.472315 4.448070 3.119028 3.041625 18 H 5.900913 4.547433 3.765824 2.699944 2.549148 19 C 7.749918 6.299057 5.674663 4.423833 3.685590 20 O 8.697428 7.209384 6.529544 5.192093 4.425237 21 O 7.739981 6.360713 5.956172 4.872389 4.022553 22 Cl 8.116445 6.870685 5.866038 4.831511 4.948566 6 7 8 9 10 6 O 0.000000 7 C 2.379747 0.000000 8 C 3.649808 1.388443 0.000000 9 H 4.515341 2.137786 1.087048 0.000000 10 H 2.611838 1.085616 2.148761 2.458568 0.000000 11 H 2.662373 3.392101 3.856224 4.943118 4.291756 12 H 4.539122 3.850966 3.372811 4.278986 4.936409 13 H 6.189931 4.577166 3.411944 3.743285 5.519337 14 H 6.193473 4.301958 3.035921 3.109520 5.111446 15 H 6.180063 4.089967 2.730230 2.548210 4.787652 16 C 2.187384 4.064912 5.110349 6.031577 4.397602 17 H 2.321437 4.394651 5.411334 6.406773 4.830086 18 H 2.344635 3.581379 4.435249 5.348409 4.053093 19 C 2.665829 4.579585 5.794623 6.563024 4.551619 20 O 3.204871 5.374927 6.672997 7.443738 5.261641 21 O 3.231337 4.587463 5.726254 6.349011 4.414439 22 Cl 4.431407 6.101581 6.940310 7.869821 6.515653 11 12 13 14 15 11 H 0.000000 12 H 2.455463 0.000000 13 H 4.748674 2.471045 0.000000 14 H 5.201002 3.254032 1.760860 0.000000 15 H 5.484778 3.689834 1.764759 1.759247 0.000000 16 C 2.891158 5.035921 6.927042 7.436823 7.204498 17 H 2.513767 4.901278 7.041514 7.485075 7.500242 18 H 2.580336 4.335312 6.046955 6.690751 6.312904 19 C 4.286745 6.376260 8.069905 8.448980 8.085928 20 O 4.940025 7.214927 9.049295 9.308134 9.096162 21 O 4.948091 6.723210 8.098171 8.518225 7.908022 22 Cl 4.224142 6.107825 8.042808 8.924157 8.582153 16 17 18 19 20 16 C 0.000000 17 H 1.084338 0.000000 18 H 1.080410 1.866652 0.000000 19 C 1.517319 2.273016 2.243227 0.000000 20 O 2.363487 2.645999 3.317845 1.255379 0.000000 21 O 2.353749 3.332526 2.587698 1.257776 2.255463 22 Cl 2.257780 2.527568 2.538651 2.906266 3.486341 21 22 21 O 0.000000 22 Cl 3.473146 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 -4.862607 0.854231 0.560183 2 6 0 -3.500994 0.327354 0.173187 3 6 0 -2.574258 1.115273 -0.515842 4 6 0 -1.322035 0.633015 -0.886240 5 6 0 -0.918804 -0.693490 -0.586058 6 8 0 0.261322 -1.175569 -0.898975 7 6 0 -1.870665 -1.482943 0.112632 8 6 0 -3.114918 -0.984015 0.474126 9 1 0 -3.800847 -1.626546 1.020322 10 1 0 -1.592757 -2.497737 0.380073 11 1 0 -0.629201 1.279970 -1.414270 12 1 0 -2.835332 2.140509 -0.764839 13 1 0 -4.859046 1.943792 0.639422 14 1 0 -5.631819 0.585707 -0.172402 15 1 0 -5.185880 0.452208 1.524144 16 6 0 1.796462 0.235438 -0.237875 17 1 0 1.771315 0.546832 -1.276234 18 1 0 1.031135 0.590877 0.436829 19 6 0 2.673212 -0.920095 0.207446 20 8 0 3.448728 -1.402574 -0.653811 21 8 0 2.527586 -1.286834 1.401722 22 17 0 3.176411 1.940918 0.295653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520999 0.3029745 0.2664069 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 808.5449672096 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.19D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999830 0.016701 0.006676 0.004028 Ang= 2.11 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. Inv3: Mode=1 IEnd= 11701875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1525 1113. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1538 1376. Error on total polarization charges = 0.03116 SCF Done: E(RB3LYP) = -1034.73593070 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0034 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 0.13905164D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 2.94D+02 9.59D+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= 5.75D+01 1.27D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.10D-01 2.01D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.80D-03 1.53D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.61D-05 6.62D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.58D-08 2.89D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 9.38D-11 8.33D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.55D-13 6.03D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.03D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160838 0.000292372 0.000016843 2 6 0.000126045 -0.000340988 -0.000013358 3 6 0.000047542 0.000356355 -0.000082353 4 6 -0.000212951 -0.001200872 -0.000543486 5 6 -0.003031433 0.000992967 -0.000167728 6 8 0.003048067 0.000865804 -0.001570488 7 6 -0.000024396 0.000448868 0.000072315 8 6 0.000082937 -0.000038453 0.000059785 9 1 0.000054716 -0.000268285 0.000001711 10 1 0.000041066 -0.000321516 -0.000060340 11 1 -0.000108696 -0.000311608 -0.000754837 12 1 0.000043663 0.000029223 0.000047560 13 1 0.000029688 -0.000142761 -0.000000754 14 1 0.000004688 -0.000175008 0.000016500 15 1 0.000078820 -0.000175865 -0.000009802 16 6 0.004295864 -0.004952920 -0.002656365 17 1 -0.004830190 0.007043487 0.000181750 18 1 0.001989037 -0.002422165 0.003563576 19 6 -0.000315684 -0.000063277 -0.001511717 20 8 -0.000781962 -0.000415635 0.001975629 21 8 -0.000827056 0.000461508 0.001922162 22 17 0.000129397 0.000338769 -0.000486600 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043487 RMS 0.001667990 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007311529 RMS 0.001234092 Search for a saddle point. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02311 -0.00624 0.00005 0.00328 0.00721 Eigenvalues --- 0.01385 0.01474 0.01559 0.01748 0.01858 Eigenvalues --- 0.01887 0.02069 0.02166 0.02436 0.02748 Eigenvalues --- 0.02765 0.04494 0.04734 0.05593 0.05719 Eigenvalues --- 0.05808 0.06126 0.06780 0.08414 0.08960 Eigenvalues --- 0.10669 0.11179 0.11765 0.11806 0.11839 Eigenvalues --- 0.12577 0.13722 0.14557 0.17780 0.18801 Eigenvalues --- 0.19260 0.19602 0.20865 0.21780 0.22391 Eigenvalues --- 0.29789 0.30258 0.30730 0.32137 0.33032 Eigenvalues --- 0.33263 0.33488 0.34244 0.34441 0.34454 Eigenvalues --- 0.34893 0.35166 0.35612 0.38685 0.42823 Eigenvalues --- 0.43576 0.47276 0.51048 0.52237 0.72489 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61048 -0.55114 -0.24817 0.22706 -0.22699 D42 A32 A34 R15 R14 1 0.20588 -0.16445 -0.15331 -0.14319 -0.12575 RFO step: Lambda0=6.714018142D-06 Lambda=-6.52357088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.22496322 RMS(Int)= 0.03459361 Iteration 2 RMS(Cart)= 0.13486687 RMS(Int)= 0.01140763 Iteration 3 RMS(Cart)= 0.02538839 RMS(Int)= 0.00727220 Iteration 4 RMS(Cart)= 0.00088403 RMS(Int)= 0.00726703 Iteration 5 RMS(Cart)= 0.00002964 RMS(Int)= 0.00726702 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.00726702 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.00726702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85427 -0.00003 0.00000 -0.00053 -0.00053 2.85374 R2 2.06442 -0.00003 0.00000 -0.00019 -0.00019 2.06423 R3 2.07050 0.00015 0.00000 0.00135 0.00135 2.07185 R4 2.06608 -0.00015 0.00000 -0.00069 -0.00069 2.06538 R5 2.64185 -0.00059 0.00000 -0.00052 -0.00057 2.64127 R6 2.64515 0.00011 0.00000 0.00029 0.00025 2.64540 R7 2.63061 -0.00032 0.00000 -0.00175 -0.00177 2.62884 R8 2.05387 0.00001 0.00000 0.00023 0.00023 2.05410 R9 2.68070 0.00068 0.00000 0.00291 0.00295 2.68364 R10 2.05049 -0.00045 0.00000 -0.00140 -0.00140 2.04909 R11 2.48052 0.00126 0.00000 -0.00792 -0.00792 2.47260 R12 2.68411 0.00007 0.00000 0.00251 0.00257 2.68667 R13 4.13356 0.00051 0.00000 0.02687 0.02174 4.15530 R14 4.38688 -0.00032 0.00000 0.04587 0.04094 4.42782 R15 4.43072 -0.00053 0.00000 0.01879 0.01668 4.44740 R16 2.62378 0.00026 0.00000 0.00056 0.00058 2.62436 R17 2.05152 -0.00007 0.00000 0.00001 0.00001 2.05153 R18 2.05422 -0.00007 0.00000 0.00006 0.00006 2.05428 R19 2.04910 -0.00731 0.00000 -0.02383 -0.00823 2.04087 R20 2.04168 -0.00288 0.00000 -0.00732 0.00278 2.04446 R21 2.86732 0.00295 0.00000 0.00904 0.00904 2.87636 R22 4.26659 0.00018 0.00000 -0.04767 -0.04767 4.21891 R23 2.37232 0.00185 0.00000 0.00344 0.00344 2.37576 R24 2.37685 0.00044 0.00000 -0.00409 -0.00409 2.37277 A1 1.94288 0.00004 0.00000 0.00145 0.00144 1.94432 A2 1.95636 -0.00020 0.00000 -0.00601 -0.00601 1.95035 A3 1.94355 0.00014 0.00000 0.00488 0.00488 1.94843 A4 1.87048 -0.00001 0.00000 -0.00212 -0.00213 1.86835 A5 1.87942 0.00005 0.00000 0.00281 0.00279 1.88221 A6 1.86692 -0.00001 0.00000 -0.00103 -0.00102 1.86590 A7 2.12618 -0.00032 0.00000 -0.00211 -0.00211 2.12407 A8 2.11807 0.00045 0.00000 0.00322 0.00322 2.12129 A9 2.03884 -0.00013 0.00000 -0.00134 -0.00149 2.03735 A10 2.13199 0.00001 0.00000 0.00013 -0.00003 2.13197 A11 2.07753 0.00005 0.00000 0.00080 0.00075 2.07829 A12 2.07363 -0.00006 0.00000 -0.00076 -0.00081 2.07282 A13 2.12157 0.00054 0.00000 0.00251 0.00240 2.12397 A14 2.09128 -0.00087 0.00000 -0.00665 -0.00679 2.08449 A15 2.07033 0.00034 0.00000 0.00424 0.00409 2.07442 A16 2.15141 0.00084 0.00000 -0.00152 -0.00206 2.14936 A17 2.01899 -0.00070 0.00000 -0.00280 -0.00318 2.01581 A18 2.11255 -0.00012 0.00000 0.00549 0.00494 2.11749 A19 1.89865 0.00401 0.00000 0.12688 0.11539 2.01404 A20 1.92948 0.00359 0.00000 -0.10441 -0.09964 1.82984 A21 1.45320 0.00440 0.00000 0.20264 0.22213 1.67533 A22 0.82308 -0.00229 0.00000 -0.01433 -0.00621 0.81688 A23 2.12810 0.00008 0.00000 -0.00079 -0.00109 2.12702 A24 2.05916 -0.00003 0.00000 0.00174 0.00133 2.06049 A25 2.09574 -0.00003 0.00000 -0.00005 -0.00046 2.09529 A26 2.12686 0.00020 0.00000 0.00232 0.00223 2.12910 A27 2.08030 -0.00011 0.00000 -0.00069 -0.00075 2.07955 A28 2.07589 -0.00009 0.00000 -0.00130 -0.00136 2.07453 A29 1.57377 -0.00048 0.00000 -0.04242 -0.03985 1.53392 A30 2.07957 -0.00076 0.00000 -0.00525 0.00223 2.08180 A31 2.10965 -0.00116 0.00000 -0.05127 -0.05634 2.05331 A32 1.59433 -0.00030 0.00000 0.01153 0.01322 1.60755 A33 2.06755 0.00207 0.00000 0.05003 0.04662 2.11417 A34 1.60768 -0.00102 0.00000 0.00628 0.00768 1.61536 A35 1.72414 0.00065 0.00000 0.00816 0.00765 1.73179 A36 2.03565 0.00015 0.00000 -0.03301 -0.03302 2.00263 A37 2.01953 0.00234 0.00000 0.03955 0.03955 2.05908 A38 2.22797 -0.00248 0.00000 -0.00649 -0.00650 2.22147 A39 3.29791 0.00017 0.00000 -0.03426 -0.03220 3.26571 A40 3.12303 0.00068 0.00000 0.00418 0.00457 3.12761 D1 -0.42781 0.00004 0.00000 -0.00691 -0.00690 -0.43471 D2 2.72886 0.00019 0.00000 0.01197 0.01196 2.74082 D3 1.66707 -0.00009 0.00000 -0.01274 -0.01273 1.65434 D4 -1.45946 0.00006 0.00000 0.00614 0.00614 -1.45332 D5 -2.52533 -0.00014 0.00000 -0.01478 -0.01478 -2.54012 D6 0.63133 0.00000 0.00000 0.00410 0.00408 0.63541 D7 -3.13152 0.00040 0.00000 0.04829 0.04826 -3.08326 D8 0.01823 0.00003 0.00000 0.02392 0.02392 0.04215 D9 -0.00435 0.00027 0.00000 0.03027 0.03030 0.02595 D10 -3.13779 -0.00010 0.00000 0.00590 0.00596 -3.13183 D11 3.13117 -0.00022 0.00000 -0.03860 -0.03863 3.09254 D12 -0.02803 0.00006 0.00000 -0.01730 -0.01733 -0.04536 D13 0.00392 -0.00008 0.00000 -0.02062 -0.02065 -0.01673 D14 3.12791 0.00020 0.00000 0.00068 0.00065 3.12856 D15 0.00361 -0.00028 0.00000 -0.00036 -0.00033 0.00328 D16 -3.13413 -0.00057 0.00000 -0.03157 -0.03144 3.11762 D17 3.13707 0.00009 0.00000 0.02397 0.02395 -3.12217 D18 -0.00067 -0.00021 0.00000 -0.00725 -0.00717 -0.00784 D19 -3.12073 -0.00081 0.00000 -0.09566 -0.09556 3.06690 D20 -0.00212 0.00009 0.00000 -0.03790 -0.03797 -0.04009 D21 0.01706 -0.00052 0.00000 -0.06484 -0.06465 -0.04759 D22 3.13566 0.00038 0.00000 -0.00707 -0.00705 3.12861 D23 0.86012 0.00067 0.00000 -0.09707 -0.10783 0.75229 D24 0.34846 0.00182 0.00000 -0.10327 -0.06509 0.28337 D25 1.03171 -0.00010 0.00000 0.09620 0.06893 1.10064 D26 -2.25729 -0.00028 0.00000 -0.15771 -0.16858 -2.42587 D27 -2.76896 0.00088 0.00000 -0.16392 -0.12583 -2.89479 D28 -2.08570 -0.00105 0.00000 0.03555 0.00818 -2.07752 D29 0.00172 0.00009 0.00000 0.04753 0.04753 0.04926 D30 -3.11938 -0.00043 0.00000 -0.00304 -0.00310 -3.12247 D31 3.12088 0.00099 0.00000 0.10380 0.10388 -3.05842 D32 -0.00022 0.00047 0.00000 0.05323 0.05326 0.05304 D33 2.44845 0.00107 0.00000 0.51143 0.50951 2.95796 D34 -0.00277 -0.00010 0.00000 -0.01919 -0.01923 -0.02200 D35 -3.12680 -0.00037 0.00000 -0.04044 -0.04048 3.11591 D36 3.11791 0.00044 0.00000 0.03243 0.03240 -3.13287 D37 -0.00612 0.00016 0.00000 0.01118 0.01116 0.00504 D38 1.54501 0.00048 0.00000 -0.04993 -0.04919 1.49581 D39 -1.58893 0.00019 0.00000 -0.05612 -0.05539 -1.64433 D40 0.11321 -0.00042 0.00000 -0.04705 -0.04678 0.06644 D41 -3.02073 -0.00071 0.00000 -0.05325 -0.05297 -3.07370 D42 3.00780 0.00015 0.00000 -0.07725 -0.07860 2.92920 D43 -0.12614 -0.00013 0.00000 -0.08345 -0.08480 -0.21094 D44 -1.57803 -0.00020 0.00000 -0.05411 -0.05377 -1.63179 D45 1.57122 -0.00049 0.00000 -0.06030 -0.05996 1.51125 Item Value Threshold Converged? Maximum Force 0.007312 0.000002 NO RMS Force 0.001234 0.000001 NO Maximum Displacement 1.615709 0.000006 NO RMS Displacement 0.362900 0.000004 NO Predicted change in Energy=-2.990512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093085 -0.244132 -0.021486 2 6 0 0.021395 -0.041177 1.473228 3 6 0 1.168800 -0.048786 2.271332 4 6 0 1.108175 0.069100 3.656126 5 6 0 -0.129324 0.200512 4.340287 6 8 0 -0.225870 0.231770 5.644790 7 6 0 -1.283784 0.253875 3.512230 8 6 0 -1.202745 0.123895 2.131951 9 1 0 -2.119292 0.148011 1.547912 10 1 0 -2.250763 0.372333 3.991289 11 1 0 2.024820 0.035375 4.234398 12 1 0 2.140521 -0.165279 1.798338 13 1 0 1.070435 0.042528 -0.416236 14 1 0 -0.070074 -1.292614 -0.297351 15 1 0 -0.665075 0.343939 -0.544853 16 6 0 1.275051 1.467443 6.672150 17 1 0 1.949416 0.669910 6.397308 18 1 0 1.009766 2.213623 5.935055 19 6 0 0.461150 1.296319 7.946935 20 8 0 0.719127 0.253434 8.599922 21 8 0 -0.378739 2.184675 8.233247 22 17 0 2.944150 2.712288 7.477604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.540146 1.397701 0.000000 4 C 3.827970 2.440961 1.391124 0.000000 5 C 4.390016 2.881172 2.455168 1.420123 0.000000 6 O 5.695164 4.187787 3.661152 2.400192 1.308444 7 C 3.825040 2.438868 2.765249 2.403396 1.421725 8 C 2.540061 1.399887 2.381905 2.768837 2.456593 9 H 2.740693 2.150328 3.372480 3.855818 3.429299 10 H 4.687859 3.416771 3.850845 3.389210 2.156809 11 H 4.682123 3.412277 2.143241 1.084332 2.163058 12 H 2.740433 2.147509 1.086985 2.138235 3.427464 13 H 1.092344 2.162769 2.690918 4.072624 4.908044 14 H 1.096374 2.170118 3.111278 4.344251 4.872435 15 H 1.092953 2.166151 3.383524 4.568170 4.916523 16 C 7.009372 5.556651 4.655903 3.328605 3.002494 17 H 6.744061 5.335679 4.260230 2.929631 2.961896 18 H 6.508551 5.095968 4.308903 3.130843 2.809524 19 C 8.124297 6.625040 5.875589 4.509518 3.815411 20 O 8.658417 7.166826 6.351740 4.962505 4.343635 21 O 8.617560 7.128280 6.551920 5.257053 4.376557 22 Cl 8.550167 7.223337 6.154727 4.996093 5.059449 6 7 8 9 10 6 O 0.000000 7 C 2.380647 0.000000 8 C 3.647733 1.388752 0.000000 9 H 4.514031 2.137248 1.087080 0.000000 10 H 2.618017 1.085623 2.148767 2.457173 0.000000 11 H 2.663341 3.393543 3.852960 4.939997 4.295725 12 H 4.533503 3.852141 3.372292 4.278654 4.937757 13 H 6.200988 4.584743 3.415733 3.747448 5.528600 14 H 6.136534 4.286914 3.031658 3.111220 5.091158 15 H 6.206220 4.104978 2.739122 2.555935 4.805393 16 C 2.198890 4.243286 5.343968 6.286516 4.562635 17 H 2.343100 4.353199 5.331746 6.351646 4.849637 18 H 2.353463 3.869245 4.870910 5.771029 4.218959 19 C 2.627762 4.878329 6.160938 6.994626 4.884194 20 O 3.102627 5.467747 6.748705 7.602538 5.483966 21 O 3.246124 5.180260 6.492427 7.202169 4.978279 22 Cl 4.422805 6.296301 7.243792 8.208241 6.679588 11 12 13 14 15 11 H 0.000000 12 H 2.447047 0.000000 13 H 4.747558 2.468320 0.000000 14 H 5.166129 3.248004 1.759972 0.000000 15 H 5.492904 3.690693 1.766179 1.758860 0.000000 16 C 2.924997 5.212376 7.233081 7.615853 7.557214 17 H 2.255327 4.678096 6.898594 7.262802 7.425323 18 H 2.944033 4.904101 6.712394 7.232056 6.949102 19 C 4.221134 6.539251 8.478553 8.657541 8.618926 20 O 4.561818 6.961123 9.025465 9.065019 9.249385 21 O 5.136865 7.299111 9.027871 9.217262 8.973592 22 Cl 4.304581 6.417186 8.541144 9.250660 9.110182 16 17 18 19 20 16 C 0.000000 17 H 1.079984 0.000000 18 H 1.081883 1.865387 0.000000 19 C 1.522102 2.238006 2.278177 0.000000 20 O 2.345032 2.557064 3.320893 1.257200 0.000000 21 O 2.384632 3.329489 2.685232 1.255614 2.251545 22 Cl 2.232552 2.515521 2.523880 2.896641 3.500898 21 22 21 O 0.000000 22 Cl 3.448328 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 -5.115179 0.794867 0.145527 2 6 0 -3.683248 0.320963 0.071415 3 6 0 -2.677883 1.107377 -0.498110 4 6 0 -1.369879 0.653322 -0.632967 5 6 0 -0.981671 -0.642598 -0.200956 6 8 0 0.218682 -1.129040 -0.386839 7 6 0 -2.003515 -1.412822 0.418637 8 6 0 -3.306046 -0.945197 0.534277 9 1 0 -4.054234 -1.584912 0.995495 10 1 0 -1.747360 -2.403523 0.781230 11 1 0 -0.629769 1.292157 -1.101904 12 1 0 -2.926741 2.101040 -0.861759 13 1 0 -5.175213 1.885494 0.133488 14 1 0 -5.707885 0.430939 -0.701994 15 1 0 -5.609862 0.442251 1.054095 16 6 0 1.872776 0.264355 0.010076 17 1 0 1.545825 0.730406 -0.907674 18 1 0 1.338035 0.470234 0.927756 19 6 0 2.822243 -0.920331 -0.098668 20 8 0 3.192608 -1.192138 -1.268926 21 8 0 3.147490 -1.513542 0.959104 22 17 0 3.361846 1.882003 0.397598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605307 0.2773883 0.2459530 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 800.3282717314 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.94D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999696 -0.023089 -0.008593 0.001176 Ang= -2.83 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. Inv3: Mode=1 IEnd= 12000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1519 1387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1589 1324. Error on total polarization charges = 0.03146 SCF Done: E(RB3LYP) = -1034.73562051 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0034 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 0.20678238D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.01D+02 8.98D+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= 5.39D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.54D-01 2.10D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 5.64D-03 1.53D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.34D-05 6.68D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.21D-08 3.07D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 8.83D-11 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.48D-13 8.31D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.44D-16 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.48 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039522 -0.000110504 -0.000024243 2 6 0.000040600 0.000431468 -0.000095679 3 6 -0.000072159 -0.000339800 -0.000061600 4 6 0.000073879 -0.000153675 -0.000626103 5 6 -0.000023795 -0.001928939 -0.000307549 6 8 -0.001057489 0.001968197 -0.000634915 7 6 -0.000038359 -0.000167532 0.000060634 8 6 -0.000003958 -0.000112323 -0.000145225 9 1 -0.000000111 0.000084560 -0.000024226 10 1 0.000020225 0.000091913 0.000048462 11 1 0.000000468 -0.000072147 -0.000260214 12 1 0.000016422 0.000126508 -0.000019868 13 1 0.000021723 0.000153544 -0.000034229 14 1 0.000024053 0.000172431 -0.000098168 15 1 0.000003465 0.000150307 -0.000042150 16 6 0.002971025 -0.000602872 -0.003074855 17 1 -0.003139161 0.005430910 0.000643359 18 1 0.000578798 -0.003683785 0.003178651 19 6 0.001409335 -0.002979197 0.000832816 20 8 -0.000650259 0.000186178 0.002897962 21 8 0.000012057 0.001148666 -0.001838532 22 17 -0.000147237 0.000206092 -0.000374329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430910 RMS 0.001336920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005593122 RMS 0.001176170 Search for a saddle point. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.02290 -0.01060 -0.00092 0.00010 0.00621 Eigenvalues --- 0.01314 0.01422 0.01457 0.01573 0.01727 Eigenvalues --- 0.01846 0.02056 0.02111 0.02434 0.02734 Eigenvalues --- 0.02768 0.03318 0.04581 0.05598 0.05703 Eigenvalues --- 0.05830 0.06332 0.06641 0.08356 0.08686 Eigenvalues --- 0.10633 0.11238 0.11659 0.11764 0.11842 Eigenvalues --- 0.12580 0.13659 0.14568 0.17744 0.18642 Eigenvalues --- 0.19256 0.19615 0.20550 0.22143 0.22236 Eigenvalues --- 0.29765 0.30543 0.30644 0.32003 0.33058 Eigenvalues --- 0.33207 0.33448 0.34293 0.34394 0.34440 Eigenvalues --- 0.34872 0.35183 0.35698 0.38452 0.42753 Eigenvalues --- 0.43580 0.47467 0.50752 0.52761 0.72509 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 0.59550 -0.55783 0.23398 -0.23373 0.21063 D41 A32 A34 R15 R14 1 -0.21038 -0.16775 -0.14779 -0.14200 -0.13184 RFO step: Lambda0=3.120274660D-05 Lambda=-1.07608817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.20606715 RMS(Int)= 0.03354241 Iteration 2 RMS(Cart)= 0.13026296 RMS(Int)= 0.01101706 Iteration 3 RMS(Cart)= 0.03103939 RMS(Int)= 0.00709750 Iteration 4 RMS(Cart)= 0.00110569 RMS(Int)= 0.00708552 Iteration 5 RMS(Cart)= 0.00004198 RMS(Int)= 0.00708551 Iteration 6 RMS(Cart)= 0.00000202 RMS(Int)= 0.00708551 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00708551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 0.00015 0.00000 0.00064 0.00064 2.85438 R2 2.06423 0.00008 0.00000 0.00026 0.00026 2.06449 R3 2.07185 -0.00014 0.00000 -0.00099 -0.00099 2.07085 R4 2.06538 0.00009 0.00000 0.00057 0.00057 2.06595 R5 2.64127 -0.00006 0.00000 0.00067 0.00064 2.64192 R6 2.64540 -0.00007 0.00000 -0.00014 -0.00016 2.64524 R7 2.62884 0.00021 0.00000 0.00074 0.00074 2.62958 R8 2.05410 0.00001 0.00000 0.00003 0.00003 2.05414 R9 2.68364 0.00072 0.00000 0.00003 0.00005 2.68369 R10 2.04909 -0.00013 0.00000 0.00136 0.00136 2.05045 R11 2.47260 0.00167 0.00000 0.00395 0.00395 2.47655 R12 2.68667 0.00023 0.00000 -0.00107 -0.00105 2.68562 R13 4.15530 0.00226 0.00000 0.01969 0.01465 4.16995 R14 4.42782 0.00025 0.00000 -0.01189 -0.01589 4.41193 R15 4.44740 -0.00182 0.00000 -0.00058 -0.00314 4.44426 R16 2.62436 0.00028 0.00000 0.00016 0.00016 2.62452 R17 2.05153 0.00001 0.00000 0.00014 0.00014 2.05167 R18 2.05428 0.00001 0.00000 -0.00001 -0.00001 2.05427 R19 2.04087 -0.00538 0.00000 -0.00860 0.00788 2.04875 R20 2.04446 -0.00355 0.00000 -0.01054 -0.00258 2.04188 R21 2.87636 0.00136 0.00000 -0.00554 -0.00554 2.87081 R22 4.21891 -0.00013 0.00000 -0.04085 -0.04085 4.17806 R23 2.37576 0.00121 0.00000 -0.00383 -0.00383 2.37194 R24 2.37277 0.00040 0.00000 0.00428 0.00428 2.37705 A1 1.94432 -0.00008 0.00000 -0.00161 -0.00162 1.94269 A2 1.95035 0.00026 0.00000 0.00549 0.00549 1.95585 A3 1.94843 -0.00007 0.00000 -0.00372 -0.00372 1.94471 A4 1.86835 -0.00001 0.00000 0.00158 0.00158 1.86993 A5 1.88221 -0.00007 0.00000 -0.00236 -0.00237 1.87984 A6 1.86590 -0.00003 0.00000 0.00067 0.00067 1.86657 A7 2.12407 0.00007 0.00000 0.00097 0.00099 2.12507 A8 2.12129 0.00012 0.00000 -0.00163 -0.00160 2.11969 A9 2.03735 -0.00018 0.00000 0.00102 0.00090 2.03825 A10 2.13197 0.00017 0.00000 -0.00034 -0.00047 2.13150 A11 2.07829 -0.00009 0.00000 -0.00069 -0.00071 2.07758 A12 2.07282 -0.00008 0.00000 0.00129 0.00128 2.07410 A13 2.12397 0.00022 0.00000 0.00038 0.00019 2.12416 A14 2.08449 -0.00033 0.00000 0.00506 0.00493 2.08941 A15 2.07442 0.00012 0.00000 -0.00468 -0.00482 2.06960 A16 2.14936 0.00165 0.00000 -0.00159 -0.00191 2.14745 A17 2.01581 -0.00067 0.00000 0.00030 -0.00003 2.01578 A18 2.11749 -0.00096 0.00000 0.00272 0.00240 2.11989 A19 2.01404 0.00031 0.00000 -0.10003 -0.11086 1.90318 A20 1.82984 0.00083 0.00000 0.10648 0.10477 1.93462 A21 1.67533 0.00087 0.00000 -0.24177 -0.21662 1.45871 A22 0.81688 -0.00182 0.00000 -0.00593 0.00097 0.81784 A23 2.12702 0.00040 0.00000 0.00189 0.00170 2.12872 A24 2.06049 -0.00025 0.00000 -0.00106 -0.00120 2.05929 A25 2.09529 -0.00013 0.00000 0.00003 -0.00011 2.09517 A26 2.12910 0.00008 0.00000 -0.00110 -0.00121 2.12789 A27 2.07955 -0.00006 0.00000 0.00015 0.00015 2.07969 A28 2.07453 -0.00002 0.00000 0.00100 0.00099 2.07552 A29 1.53392 0.00184 0.00000 -0.00928 -0.00736 1.52656 A30 2.08180 -0.00035 0.00000 -0.01215 -0.00783 2.07397 A31 2.05331 0.00179 0.00000 0.03151 0.03542 2.08873 A32 1.60755 -0.00002 0.00000 0.00716 0.00800 1.61555 A33 2.11417 -0.00128 0.00000 -0.02773 -0.03702 2.07715 A34 1.61536 -0.00018 0.00000 0.01185 0.01348 1.62884 A35 1.73179 -0.00038 0.00000 0.01072 0.01038 1.74217 A36 2.00263 0.00559 0.00000 0.02187 0.02187 2.02451 A37 2.05908 -0.00530 0.00000 -0.02198 -0.02198 2.03710 A38 2.22147 -0.00030 0.00000 0.00011 0.00011 2.22158 A39 3.26571 0.00146 0.00000 0.00144 0.00302 3.26873 A40 3.12761 0.00106 0.00000 -0.00274 -0.00358 3.12403 D1 -0.43471 -0.00006 0.00000 0.00493 0.00494 -0.42977 D2 2.74082 -0.00015 0.00000 -0.00796 -0.00795 2.73287 D3 1.65434 0.00005 0.00000 0.00957 0.00957 1.66391 D4 -1.45332 -0.00005 0.00000 -0.00332 -0.00332 -1.45663 D5 -2.54012 0.00014 0.00000 0.01163 0.01163 -2.52849 D6 0.63541 0.00005 0.00000 -0.00126 -0.00126 0.63415 D7 -3.08326 -0.00048 0.00000 -0.03644 -0.03644 -3.11970 D8 0.04215 -0.00010 0.00000 -0.01729 -0.01730 0.02485 D9 0.02595 -0.00038 0.00000 -0.02419 -0.02417 0.00178 D10 -3.13183 -0.00000 0.00000 -0.00504 -0.00503 -3.13685 D11 3.09254 0.00044 0.00000 0.03712 0.03712 3.12966 D12 -0.04536 0.00010 0.00000 0.01940 0.01940 -0.02596 D13 -0.01673 0.00034 0.00000 0.02484 0.02484 0.00811 D14 3.12856 0.00001 0.00000 0.00712 0.00712 3.13568 D15 0.00328 0.00002 0.00000 -0.01015 -0.01017 -0.00689 D16 3.11762 0.00041 0.00000 0.02273 0.02278 3.14039 D17 -3.12217 -0.00036 0.00000 -0.02922 -0.02926 3.13175 D18 -0.00784 0.00003 0.00000 0.00365 0.00369 -0.00415 D19 3.06690 0.00091 0.00000 0.08904 0.08895 -3.12734 D20 -0.04009 0.00038 0.00000 0.04218 0.04216 0.00207 D21 -0.04759 0.00054 0.00000 0.05620 0.05621 0.00862 D22 3.12861 0.00000 0.00000 0.00934 0.00942 3.13803 D23 0.75229 -0.00040 0.00000 0.18202 0.16861 0.92090 D24 0.28337 0.00088 0.00000 0.09260 0.12852 0.41189 D25 1.10064 -0.00088 0.00000 0.01122 -0.01129 1.08935 D26 -2.42587 0.00018 0.00000 0.23148 0.21807 -2.20780 D27 -2.89479 0.00145 0.00000 0.14205 0.17798 -2.71681 D28 -2.07752 -0.00030 0.00000 0.06068 0.03816 -2.03935 D29 0.04926 -0.00041 0.00000 -0.04153 -0.04152 0.00774 D30 -3.12247 0.00008 0.00000 -0.00849 -0.00848 -3.13095 D31 -3.05842 -0.00099 0.00000 -0.08737 -0.08741 3.13736 D32 0.05304 -0.00050 0.00000 -0.05433 -0.05437 -0.00133 D33 2.95796 -0.00135 0.00000 -0.51219 -0.49841 2.45955 D34 -0.02200 0.00004 0.00000 0.00877 0.00876 -0.01324 D35 3.11591 0.00038 0.00000 0.02644 0.02644 -3.14084 D36 -3.13287 -0.00046 0.00000 -0.02490 -0.02492 3.12540 D37 0.00504 -0.00012 0.00000 -0.00723 -0.00724 -0.00220 D38 1.49581 0.00116 0.00000 0.03938 0.03779 1.53360 D39 -1.64433 0.00075 0.00000 0.03594 0.03435 -1.60997 D40 0.06644 0.00028 0.00000 0.06353 0.06538 0.13182 D41 -3.07370 -0.00014 0.00000 0.06009 0.06195 -3.01175 D42 2.92920 0.00089 0.00000 0.02824 0.02872 2.95792 D43 -0.21094 0.00048 0.00000 0.02481 0.02529 -0.18565 D44 -1.63179 0.00010 0.00000 0.04212 0.04136 -1.59043 D45 1.51125 -0.00031 0.00000 0.03868 0.03793 1.54918 Item Value Threshold Converged? Maximum Force 0.005593 0.000002 NO RMS Force 0.001176 0.000001 NO Maximum Displacement 1.537246 0.000006 NO RMS Displacement 0.343027 0.000004 NO Predicted change in Energy=-3.233290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042679 0.069312 0.058907 2 6 0 0.025775 0.013653 1.568260 3 6 0 1.200754 -0.127543 2.312579 4 6 0 1.191777 -0.205346 3.701887 5 6 0 -0.016231 -0.137131 4.445447 6 8 0 -0.053712 -0.192034 5.754294 7 6 0 -1.201153 0.011984 3.675088 8 6 0 -1.173166 0.076319 2.288024 9 1 0 -2.109628 0.191561 1.748129 10 1 0 -2.147314 0.078636 4.203363 11 1 0 2.127239 -0.315841 4.240435 12 1 0 2.153195 -0.175558 1.790923 13 1 0 1.008614 0.416978 -0.314739 14 1 0 -0.143397 -0.912312 -0.391286 15 1 0 -0.725350 0.746406 -0.324347 16 6 0 1.321432 1.324333 6.578232 17 1 0 1.986979 0.473719 6.672527 18 1 0 1.204534 1.789627 5.610061 19 6 0 0.280034 1.587222 7.652595 20 8 0 0.353522 0.867037 8.677971 21 8 0 -0.555058 2.498634 7.419771 22 17 0 2.888701 2.747388 7.216054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510474 0.000000 3 C 2.541442 1.398042 0.000000 4 C 3.829774 2.441287 1.391514 0.000000 5 C 4.391790 2.881442 2.455661 1.420147 0.000000 6 O 5.702195 4.191838 3.663775 2.400790 1.310534 7 C 3.824548 2.438048 2.764969 2.402928 1.421172 8 C 2.539151 1.399802 2.382784 2.769711 2.457343 9 H 2.738766 2.150338 3.373286 3.856680 3.430142 10 H 4.687501 3.416183 3.850602 3.388458 2.155615 11 H 4.688167 3.415441 2.147199 1.085050 2.160655 12 H 2.741189 2.147392 1.087002 2.139392 3.428467 13 H 1.092481 2.162020 2.690022 4.068676 4.900686 14 H 1.095848 2.173902 3.119854 4.363090 4.900108 15 H 1.093256 2.164042 3.380390 4.559799 4.902491 16 C 6.761056 5.338204 4.507583 3.260381 2.911012 17 H 6.905347 5.487397 4.470885 3.149314 3.057102 18 H 5.926610 4.569432 3.814308 2.760654 2.561053 19 C 7.747547 6.289666 5.683654 4.433133 3.653350 20 O 8.661481 7.168241 6.498093 5.158885 4.365700 21 O 7.774395 6.383783 6.005256 4.917886 4.010511 22 Cl 8.154551 6.896900 5.929458 4.893625 4.943212 6 7 8 9 10 6 O 0.000000 7 C 2.383557 0.000000 8 C 3.652427 1.388838 0.000000 9 H 4.519214 2.137930 1.087073 0.000000 10 H 2.619508 1.085697 2.148835 2.458118 0.000000 11 H 2.657752 3.391943 3.854656 4.941669 4.292877 12 H 4.536411 3.851869 3.372718 4.278816 4.937495 13 H 6.191333 4.578844 3.413296 3.745621 5.521558 14 H 6.188295 4.302158 3.035871 3.108327 5.109643 15 H 6.187216 4.094049 2.733868 2.553279 4.792499 16 C 2.206640 4.063734 5.117269 6.032018 4.384514 17 H 2.334694 4.400230 5.419254 6.411825 4.831691 18 H 2.351801 3.562508 4.429990 5.334042 4.017608 19 C 2.623106 4.527234 5.759622 6.520819 4.479404 20 O 3.136137 5.308199 6.617208 7.385533 5.186317 21 O 3.203881 4.541313 5.708283 6.317183 4.328621 22 Cl 4.408485 6.061995 6.922345 7.836693 6.446705 11 12 13 14 15 11 H 0.000000 12 H 2.453663 0.000000 13 H 4.747416 2.468801 0.000000 14 H 5.192726 3.252564 1.760682 0.000000 15 H 5.486608 3.689228 1.765006 1.759118 0.000000 16 C 2.967287 5.085256 6.959468 7.464749 7.222804 17 H 2.560888 4.927398 7.055658 7.507132 7.509149 18 H 2.675865 4.398605 6.084883 6.718151 6.326923 19 C 4.321649 6.401197 8.085711 8.433919 8.083896 20 O 4.923109 7.194252 9.027765 9.255508 9.067538 21 O 5.022367 6.794841 8.160945 8.533266 7.941704 22 Cl 4.337915 6.206177 8.104221 8.969874 8.597845 16 17 18 19 20 16 C 0.000000 17 H 1.084153 0.000000 18 H 1.080518 1.863510 0.000000 19 C 1.519170 2.261434 2.251136 0.000000 20 O 2.356878 2.616235 3.314735 1.255174 0.000000 21 O 2.368203 3.334757 2.621813 1.257878 2.251820 22 Cl 2.210936 2.505613 2.516533 2.888200 3.478513 21 22 21 O 0.000000 22 Cl 3.458736 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 -4.881217 0.828391 0.546310 2 6 0 -3.509205 0.318025 0.173966 3 6 0 -2.606375 1.098577 -0.554152 4 6 0 -1.350383 0.626851 -0.923302 5 6 0 -0.910043 -0.676921 -0.572454 6 8 0 0.272567 -1.142018 -0.892797 7 6 0 -1.836622 -1.455825 0.172187 8 6 0 -3.090568 -0.971680 0.521604 9 1 0 -3.760048 -1.609892 1.092753 10 1 0 -1.537521 -2.455912 0.470685 11 1 0 -0.680875 1.265997 -1.489504 12 1 0 -2.892115 2.107749 -0.839631 13 1 0 -4.902914 1.920125 0.580390 14 1 0 -5.646674 0.512426 -0.171411 15 1 0 -5.192123 0.458857 1.527121 16 6 0 1.814467 0.285158 -0.218279 17 1 0 1.781383 0.602548 -1.254406 18 1 0 1.041203 0.624856 0.455655 19 6 0 2.658277 -0.915697 0.173905 20 8 0 3.394578 -1.388229 -0.726115 21 8 0 2.545066 -1.323859 1.358323 22 17 0 3.197765 1.916754 0.340844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649771 0.3019952 0.2668935 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 809.5070892186 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.23D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999775 0.019846 0.007333 -0.001339 Ang= 2.43 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. Inv3: Mode=1 IEnd= 11642700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1576 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1657 260. Error on total polarization charges = 0.03105 SCF Done: E(RB3LYP) = -1034.73620976 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0034 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 0.13824038D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 2.92D+02 9.76D+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= 5.29D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 7.99D-01 1.89D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.56D-03 1.42D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.55D-05 6.09D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.50D-08 3.03D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 9.72D-11 9.57D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.61D-13 6.44D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.39D-16 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.29D-15 Solved reduced A of dimension 434 with 69 vectors. Isotropic polarizability for W= 0.000000 242.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038123 0.000210381 0.000036474 2 6 0.000001365 -0.000379319 -0.000114542 3 6 0.000006933 0.000049719 -0.000071563 4 6 -0.000107023 -0.000207309 -0.000399474 5 6 -0.002058310 -0.000291849 0.000047708 6 8 0.000960966 -0.001060777 -0.004136824 7 6 -0.000132408 -0.000248997 0.000062455 8 6 0.000087461 0.000343356 0.000029412 9 1 0.000013359 -0.000040343 -0.000006431 10 1 0.000002300 -0.000027258 0.000004692 11 1 -0.000046802 -0.000157880 -0.000280493 12 1 0.000012554 -0.000104110 0.000047251 13 1 0.000001792 -0.000087523 -0.000008760 14 1 0.000012283 -0.000114423 0.000007945 15 1 0.000056524 -0.000100987 -0.000026573 16 6 0.005839615 -0.001395221 -0.000472162 17 1 -0.005177482 0.006278937 -0.000606518 18 1 0.001295918 -0.002332173 0.003306316 19 6 0.000018570 0.000488625 0.000091250 20 8 -0.000598801 -0.001008949 0.003114575 21 8 0.000455465 0.000287801 0.000088873 22 17 -0.000682401 -0.000101699 -0.000713613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278937 RMS 0.001546288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007073043 RMS 0.001217157 Search for a saddle point. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.02141 0.00003 0.00032 0.00695 0.01343 Eigenvalues --- 0.01392 0.01473 0.01614 0.01741 0.01792 Eigenvalues --- 0.01883 0.02073 0.02144 0.02474 0.02740 Eigenvalues --- 0.02773 0.04441 0.04566 0.05718 0.05781 Eigenvalues --- 0.05819 0.06414 0.07265 0.08534 0.08921 Eigenvalues --- 0.10629 0.11066 0.11754 0.11831 0.12101 Eigenvalues --- 0.12566 0.13693 0.14553 0.17752 0.18799 Eigenvalues --- 0.19260 0.19596 0.20928 0.22175 0.22447 Eigenvalues --- 0.29750 0.30302 0.30621 0.32089 0.33025 Eigenvalues --- 0.33346 0.33673 0.34232 0.34407 0.34414 Eigenvalues --- 0.34870 0.35099 0.35549 0.38553 0.42743 Eigenvalues --- 0.43509 0.47264 0.50927 0.52300 0.72633 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61606 -0.54654 -0.24478 0.23664 -0.21699 D42 A32 A34 R15 R14 1 0.20885 -0.16590 -0.15738 -0.14812 -0.11922 RFO step: Lambda0=2.512102840D-04 Lambda=-1.41915350D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09046496 RMS(Int)= 0.00223209 Iteration 2 RMS(Cart)= 0.00317777 RMS(Int)= 0.00019759 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00019759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85438 -0.00002 0.00000 -0.00034 -0.00034 2.85404 R2 2.06449 -0.00003 0.00000 -0.00018 -0.00018 2.06431 R3 2.07085 0.00011 0.00000 0.00033 0.00033 2.07118 R4 2.06595 -0.00010 0.00000 -0.00039 -0.00039 2.06557 R5 2.64192 -0.00022 0.00000 -0.00036 -0.00036 2.64156 R6 2.64524 0.00008 0.00000 0.00021 0.00020 2.64544 R7 2.62958 -0.00013 0.00000 -0.00038 -0.00038 2.62920 R8 2.05414 -0.00001 0.00000 -0.00019 -0.00019 2.05395 R9 2.68369 0.00034 0.00000 -0.00108 -0.00107 2.68261 R10 2.05045 -0.00016 0.00000 -0.00017 -0.00017 2.05028 R11 2.47655 0.00053 0.00000 0.00044 0.00044 2.47699 R12 2.68562 0.00011 0.00000 -0.00101 -0.00101 2.68462 R13 4.16995 0.00397 0.00000 -0.02697 -0.02675 4.14320 R14 4.41193 -0.00044 0.00000 0.00855 0.00868 4.42061 R15 4.44426 -0.00062 0.00000 -0.03518 -0.03534 4.40892 R16 2.62452 0.00020 0.00000 0.00035 0.00035 2.62487 R17 2.05167 0.00000 0.00000 -0.00022 -0.00022 2.05145 R18 2.05427 -0.00001 0.00000 -0.00014 -0.00014 2.05413 R19 2.04875 -0.00707 0.00000 -0.02242 -0.02280 2.02595 R20 2.04188 -0.00265 0.00000 -0.01198 -0.01199 2.02990 R21 2.87081 0.00237 0.00000 0.00599 0.00599 2.87680 R22 4.17806 -0.00075 0.00000 0.07061 0.07061 4.24867 R23 2.37194 0.00308 0.00000 0.00419 0.00419 2.37612 R24 2.37705 -0.00010 0.00000 -0.00154 -0.00154 2.37551 A1 1.94269 0.00003 0.00000 0.00036 0.00036 1.94305 A2 1.95585 -0.00015 0.00000 -0.00256 -0.00256 1.95328 A3 1.94471 0.00014 0.00000 0.00175 0.00174 1.94645 A4 1.86993 -0.00002 0.00000 -0.00055 -0.00055 1.86938 A5 1.87984 0.00001 0.00000 0.00113 0.00113 1.88097 A6 1.86657 -0.00001 0.00000 -0.00009 -0.00009 1.86648 A7 2.12507 -0.00016 0.00000 -0.00122 -0.00121 2.12385 A8 2.11969 0.00025 0.00000 0.00088 0.00088 2.12057 A9 2.03825 -0.00009 0.00000 0.00028 0.00026 2.03851 A10 2.13150 0.00003 0.00000 -0.00070 -0.00071 2.13079 A11 2.07758 0.00005 0.00000 0.00090 0.00090 2.07848 A12 2.07410 -0.00007 0.00000 -0.00018 -0.00019 2.07392 A13 2.12416 0.00027 0.00000 -0.00010 -0.00013 2.12403 A14 2.08941 -0.00036 0.00000 -0.00068 -0.00071 2.08871 A15 2.06960 0.00009 0.00000 0.00085 0.00082 2.07042 A16 2.14745 0.00059 0.00000 -0.00130 -0.00136 2.14609 A17 2.01578 -0.00035 0.00000 0.00180 0.00175 2.01754 A18 2.11989 -0.00023 0.00000 -0.00030 -0.00035 2.11954 A19 1.90318 0.00339 0.00000 0.08094 0.08088 1.98407 A20 1.93462 0.00278 0.00000 0.06363 0.06347 1.99809 A21 1.45871 0.00401 0.00000 0.08113 0.08096 1.53967 A22 0.81784 -0.00216 0.00000 -0.00429 -0.00462 0.81322 A23 2.12872 0.00003 0.00000 -0.00194 -0.00196 2.12676 A24 2.05929 -0.00003 0.00000 0.00120 0.00118 2.06047 A25 2.09517 -0.00000 0.00000 0.00077 0.00075 2.09593 A26 2.12789 0.00011 0.00000 0.00066 0.00065 2.12853 A27 2.07969 -0.00006 0.00000 -0.00021 -0.00021 2.07948 A28 2.07552 -0.00004 0.00000 -0.00037 -0.00037 2.07515 A29 1.52656 0.00284 0.00000 0.03784 0.03768 1.56425 A30 2.07397 -0.00080 0.00000 0.00120 0.00049 2.07446 A31 2.08873 -0.00028 0.00000 -0.00117 -0.00195 2.08678 A32 1.61555 0.00066 0.00000 -0.01756 -0.01758 1.59797 A33 2.07715 0.00121 0.00000 0.01737 0.01711 2.09426 A34 1.62884 -0.00022 0.00000 -0.02734 -0.02727 1.60157 A35 1.74217 -0.00091 0.00000 -0.01109 -0.01101 1.73116 A36 2.02451 0.00206 0.00000 0.00364 0.00364 2.02815 A37 2.03710 -0.00124 0.00000 -0.00257 -0.00257 2.03453 A38 2.22158 -0.00082 0.00000 -0.00107 -0.00107 2.22051 A39 3.26873 0.00193 0.00000 0.02674 0.02668 3.29541 A40 3.12403 0.00095 0.00000 0.01891 0.01886 3.14289 D1 -0.42977 0.00005 0.00000 0.00021 0.00021 -0.42957 D2 2.73287 0.00011 0.00000 0.00356 0.00356 2.73643 D3 1.66391 -0.00006 0.00000 -0.00200 -0.00200 1.66191 D4 -1.45663 0.00000 0.00000 0.00135 0.00135 -1.45528 D5 -2.52849 -0.00008 0.00000 -0.00266 -0.00267 -2.53116 D6 0.63415 -0.00001 0.00000 0.00069 0.00069 0.63484 D7 -3.11970 0.00020 0.00000 0.01182 0.01182 -3.10787 D8 0.02485 -0.00000 0.00000 0.00465 0.00464 0.02949 D9 0.00178 0.00015 0.00000 0.00863 0.00862 0.01041 D10 -3.13685 -0.00006 0.00000 0.00145 0.00144 -3.13541 D11 3.12966 -0.00031 0.00000 -0.01314 -0.01315 3.11651 D12 -0.02596 -0.00003 0.00000 -0.00599 -0.00599 -0.03195 D13 0.00811 -0.00025 0.00000 -0.00993 -0.00993 -0.00182 D14 3.13568 0.00003 0.00000 -0.00278 -0.00277 3.13291 D15 -0.00689 0.00005 0.00000 0.00458 0.00457 -0.00232 D16 3.14039 -0.00032 0.00000 -0.00945 -0.00946 3.13094 D17 3.13175 0.00026 0.00000 0.01174 0.01173 -3.13970 D18 -0.00415 -0.00012 0.00000 -0.00229 -0.00229 -0.00644 D19 -3.12734 -0.00072 0.00000 -0.03456 -0.03456 3.12128 D20 0.00207 -0.00015 0.00000 -0.01583 -0.01583 -0.01377 D21 0.00862 -0.00035 0.00000 -0.02068 -0.02069 -0.01206 D22 3.13803 0.00022 0.00000 -0.00196 -0.00196 3.13607 D23 0.92090 0.00019 0.00000 -0.03183 -0.03159 0.88931 D24 0.41189 0.00149 0.00000 -0.04096 -0.04181 0.37008 D25 1.08935 -0.00005 0.00000 -0.02725 -0.02667 1.06267 D26 -2.20780 -0.00041 0.00000 -0.05166 -0.05140 -2.25920 D27 -2.71681 0.00088 0.00000 -0.06079 -0.06162 -2.77843 D28 -2.03935 -0.00065 0.00000 -0.04708 -0.04648 -2.08584 D29 0.00774 0.00005 0.00000 0.01455 0.01454 0.02228 D30 -3.13095 -0.00012 0.00000 0.00372 0.00371 -3.12724 D31 3.13736 0.00062 0.00000 0.03295 0.03295 -3.11287 D32 -0.00133 0.00045 0.00000 0.02211 0.02212 0.02079 D33 2.45955 0.00115 0.00000 0.02586 0.02538 2.48492 D34 -0.01324 0.00015 0.00000 -0.00190 -0.00189 -0.01513 D35 -3.14084 -0.00013 0.00000 -0.00904 -0.00903 3.13331 D36 3.12540 0.00032 0.00000 0.00915 0.00916 3.13455 D37 -0.00220 0.00005 0.00000 0.00202 0.00202 -0.00019 D38 1.53360 0.00071 0.00000 0.00046 0.00035 1.53395 D39 -1.60997 0.00028 0.00000 0.00065 0.00054 -1.60944 D40 0.13182 -0.00008 0.00000 -0.04617 -0.04625 0.08557 D41 -3.01175 -0.00051 0.00000 -0.04598 -0.04606 -3.05782 D42 2.95792 0.00024 0.00000 0.01557 0.01582 2.97374 D43 -0.18565 -0.00020 0.00000 0.01576 0.01600 -0.16965 D44 -1.59043 -0.00023 0.00000 -0.01845 -0.01851 -1.60894 D45 1.54918 -0.00067 0.00000 -0.01826 -0.01832 1.53086 Item Value Threshold Converged? Maximum Force 0.007073 0.000002 NO RMS Force 0.001217 0.000001 NO Maximum Displacement 0.340300 0.000006 NO RMS Displacement 0.089353 0.000004 NO Predicted change in Energy=-6.109982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019996 -0.013984 0.005538 2 6 0 0.013426 -0.000925 1.515761 3 6 0 1.195623 -0.092715 2.256013 4 6 0 1.196253 -0.121118 3.647038 5 6 0 -0.008510 -0.055394 4.394987 6 8 0 -0.038383 -0.102479 5.704567 7 6 0 -1.200329 0.057984 3.630183 8 6 0 -1.181340 0.074827 2.241393 9 1 0 -2.122821 0.155592 1.704126 10 1 0 -2.144114 0.124989 4.162411 11 1 0 2.136489 -0.203097 4.182177 12 1 0 2.145338 -0.147634 1.730289 13 1 0 0.978660 0.328583 -0.390589 14 1 0 -0.154013 -1.019003 -0.395613 15 1 0 -0.760481 0.632154 -0.404487 16 6 0 1.323420 1.320230 6.668095 17 1 0 1.977658 0.474094 6.741580 18 1 0 1.252413 1.840838 5.731197 19 6 0 0.284906 1.563263 7.754344 20 8 0 0.323426 0.787225 8.742936 21 8 0 -0.513257 2.516003 7.566096 22 17 0 2.935866 2.707610 7.396133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.540263 1.397852 0.000000 4 C 3.828261 2.440464 1.391315 0.000000 5 C 4.389737 2.879824 2.454902 1.419578 0.000000 6 O 5.700015 4.190357 3.662703 2.399604 1.310767 7 C 3.825235 2.438740 2.766160 2.403324 1.420638 8 C 2.539713 1.399909 2.382906 2.768968 2.455698 9 H 2.739639 2.150240 3.373175 3.855869 3.428638 10 H 4.688526 3.416956 3.851700 3.388839 2.155790 11 H 4.686110 3.414388 2.146514 1.084960 2.160585 12 H 2.740385 2.147695 1.086903 2.139016 3.427563 13 H 1.092385 2.162041 2.688692 4.068416 4.901396 14 H 1.096022 2.172066 3.116192 4.355737 4.888718 15 H 1.093051 2.164966 3.380835 4.561917 4.906438 16 C 6.918721 5.477963 4.634567 3.349692 2.972104 17 H 7.031709 5.602949 4.588373 3.246700 3.119571 18 H 6.143483 4.764145 3.977280 2.862891 2.640281 19 C 7.912136 6.437414 5.814062 4.531850 3.740512 20 O 8.779301 7.276629 6.604180 5.249294 4.441266 21 O 7.990446 6.574106 6.158138 5.023530 4.113732 22 Cl 8.398231 7.103210 6.106644 5.008360 5.030947 6 7 8 9 10 6 O 0.000000 7 C 2.383052 0.000000 8 C 3.651214 1.389022 0.000000 9 H 4.518297 2.137806 1.086998 0.000000 10 H 2.619941 1.085581 2.149363 2.458568 0.000000 11 H 2.656664 3.392229 3.853813 4.940761 4.293203 12 H 4.534927 3.852968 3.373055 4.278997 4.938515 13 H 6.194442 4.581247 3.414282 3.746591 5.524760 14 H 6.169732 4.296710 3.034084 3.108824 5.103411 15 H 6.195293 4.098988 2.736497 2.555256 4.798772 16 C 2.192486 4.146261 5.236463 6.154181 4.441941 17 H 2.339285 4.466939 5.512746 6.503177 4.874730 18 H 2.333098 3.689007 4.606591 5.518112 4.116020 19 C 2.660977 4.634705 5.895587 6.662119 4.568452 20 O 3.186560 5.384595 6.711325 7.478497 5.244856 21 O 3.247652 4.690985 5.895603 6.521114 4.467853 22 Cl 4.427658 6.189589 7.103118 8.031318 6.552334 11 12 13 14 15 11 H 0.000000 12 H 2.452531 0.000000 13 H 4.746941 2.466991 0.000000 14 H 5.183461 3.250502 1.760387 0.000000 15 H 5.488859 3.689055 1.765492 1.759035 0.000000 16 C 3.026779 5.216521 7.136332 7.586224 7.405235 17 H 2.652236 5.052494 7.203264 7.596900 7.654324 18 H 2.712696 4.556160 6.311744 6.906122 6.569572 19 C 4.394174 6.532811 8.267144 8.560523 8.278063 20 O 5.006840 7.305514 9.168476 9.327566 9.212722 21 O 5.085820 6.944043 8.385670 8.718609 8.193913 22 Cl 4.409164 6.393680 8.373976 9.173130 8.878073 16 17 18 19 20 16 C 0.000000 17 H 1.072088 0.000000 18 H 1.074175 1.847929 0.000000 19 C 1.522339 2.253307 2.259700 0.000000 20 O 2.364117 2.615331 3.323205 1.257391 0.000000 21 O 2.368473 3.324737 2.634444 1.257066 2.252479 22 Cl 2.248298 2.516982 2.521373 2.909542 3.510926 21 22 21 O 0.000000 22 Cl 3.458620 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 -4.997802 0.776383 0.482748 2 6 0 -3.597448 0.308238 0.165198 3 6 0 -2.677520 1.133873 -0.487527 4 6 0 -1.398595 0.697886 -0.819225 5 6 0 -0.954097 -0.614233 -0.509438 6 8 0 0.236938 -1.057966 -0.829819 7 6 0 -1.892274 -1.435263 0.171697 8 6 0 -3.168310 -0.985178 0.485607 9 1 0 -3.850209 -1.656748 1.000945 10 1 0 -1.589012 -2.442411 0.440342 11 1 0 -0.719314 1.368649 -1.334776 12 1 0 -2.969741 2.147680 -0.748603 13 1 0 -5.046298 1.865425 0.553046 14 1 0 -5.715713 0.470697 -0.286943 15 1 0 -5.352903 0.364710 1.431004 16 6 0 1.867484 0.270493 -0.210535 17 1 0 1.821746 0.616906 -1.224082 18 1 0 1.144037 0.634776 0.494997 19 6 0 2.716397 -0.946515 0.129692 20 8 0 3.402205 -1.425157 -0.809244 21 8 0 2.656570 -1.360150 1.315248 22 17 0 3.324982 1.890729 0.342076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994358 0.2883338 0.2555010 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 803.2178507820 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.21D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999942 -0.010373 -0.001843 0.002334 Ang= -1.24 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. Inv3: Mode=1 IEnd= 11844507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1344 1257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1659 200. Error on total polarization charges = 0.03118 SCF Done: E(RB3LYP) = -1034.73678048 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0034 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 0.14354106D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.11D+02 1.04D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.24D+01 1.35D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.93D-01 2.11D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.15D-03 1.58D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.47D-05 6.97D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.33D-08 3.40D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 9.53D-11 8.90D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.57D-13 6.44D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.19D-16 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 245.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004970 -0.000010495 0.000001182 2 6 -0.000019719 0.000047833 -0.000014024 3 6 -0.000014314 -0.000035556 0.000040195 4 6 -0.000004699 0.000014247 -0.000165318 5 6 -0.000110071 -0.000096014 0.000075000 6 8 0.000128450 -0.000037732 -0.000076005 7 6 -0.000012981 -0.000085951 0.000014878 8 6 0.000040110 -0.000020129 -0.000019764 9 1 -0.000002665 0.000011895 -0.000001493 10 1 -0.000020331 -0.000007404 -0.000031803 11 1 -0.000021907 -0.000013008 0.000015718 12 1 0.000004548 0.000006517 -0.000001398 13 1 0.000006202 0.000012694 0.000000116 14 1 0.000003654 0.000010008 -0.000010936 15 1 -0.000000075 0.000016915 -0.000002731 16 6 0.000052269 0.000457119 0.000375356 17 1 0.000222358 -0.000412695 -0.000032017 18 1 0.000070395 0.000068652 0.000065045 19 6 -0.000137304 0.000027590 0.000323538 20 8 0.000047618 -0.000027968 -0.000150235 21 8 -0.000201369 0.000009099 -0.000324119 22 17 -0.000025199 0.000064381 -0.000081185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457119 RMS 0.000122601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000557108 RMS 0.000123431 Search for a saddle point. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02269 -0.00045 0.00006 0.00657 0.01110 Eigenvalues --- 0.01412 0.01456 0.01550 0.01726 0.01760 Eigenvalues --- 0.01895 0.02106 0.02146 0.02486 0.02743 Eigenvalues --- 0.02791 0.03805 0.04465 0.05710 0.05812 Eigenvalues --- 0.05833 0.06336 0.07355 0.08179 0.08840 Eigenvalues --- 0.10605 0.11047 0.11749 0.11826 0.11842 Eigenvalues --- 0.12565 0.13679 0.14551 0.17730 0.18717 Eigenvalues --- 0.19266 0.19553 0.20530 0.21883 0.22023 Eigenvalues --- 0.29785 0.30218 0.31995 0.32094 0.33060 Eigenvalues --- 0.33389 0.33599 0.34300 0.34432 0.34891 Eigenvalues --- 0.35086 0.35513 0.35967 0.38506 0.42768 Eigenvalues --- 0.43519 0.47263 0.50698 0.52189 0.72363 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 0.61190 -0.54774 0.24561 -0.24060 0.21938 D41 A34 A32 R15 R14 1 -0.21437 -0.16509 -0.16438 -0.14092 -0.12687 RFO step: Lambda0=1.263812065D-06 Lambda=-4.49441607D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14534478 RMS(Int)= 0.02567843 Iteration 2 RMS(Cart)= 0.06750825 RMS(Int)= 0.00159051 Iteration 3 RMS(Cart)= 0.00185303 RMS(Int)= 0.00006118 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00006117 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 0.00001 0.00000 -0.00023 -0.00023 2.85381 R2 2.06431 0.00000 0.00000 -0.00022 -0.00022 2.06409 R3 2.07118 -0.00001 0.00000 -0.00013 -0.00013 2.07105 R4 2.06557 0.00002 0.00000 0.00006 0.00006 2.06563 R5 2.64156 0.00003 0.00000 0.00119 0.00119 2.64275 R6 2.64544 -0.00007 0.00000 -0.00008 -0.00008 2.64537 R7 2.62920 0.00002 0.00000 -0.00099 -0.00100 2.62821 R8 2.05395 -0.00000 0.00000 -0.00018 -0.00018 2.05377 R9 2.68261 0.00004 0.00000 -0.00212 -0.00212 2.68049 R10 2.05028 -0.00002 0.00000 0.00115 0.00115 2.05143 R11 2.47699 0.00009 0.00000 0.00147 0.00147 2.47846 R12 2.68462 0.00006 0.00000 -0.00168 -0.00168 2.68294 R13 4.14320 -0.00004 0.00000 0.00499 0.00491 4.14811 R14 4.42061 0.00019 0.00000 0.02276 0.02274 4.44335 R15 4.40892 0.00011 0.00000 -0.01045 -0.01043 4.39849 R16 2.62487 -0.00001 0.00000 0.00105 0.00105 2.62592 R17 2.05145 0.00001 0.00000 0.00037 0.00037 2.05182 R18 2.05413 0.00001 0.00000 -0.00007 -0.00007 2.05406 R19 2.02595 0.00042 0.00000 0.00259 0.00262 2.02858 R20 2.02990 -0.00004 0.00000 -0.00012 -0.00002 2.02988 R21 2.87680 0.00007 0.00000 0.00116 0.00116 2.87796 R22 4.24867 -0.00000 0.00000 0.02474 0.02474 4.27341 R23 2.37612 -0.00010 0.00000 -0.00071 -0.00071 2.37541 R24 2.37551 0.00018 0.00000 -0.00001 -0.00001 2.37550 A1 1.94305 -0.00000 0.00000 -0.00064 -0.00064 1.94241 A2 1.95328 0.00003 0.00000 -0.00141 -0.00141 1.95187 A3 1.94645 -0.00002 0.00000 0.00114 0.00114 1.94759 A4 1.86938 0.00000 0.00000 0.00042 0.00042 1.86980 A5 1.88097 -0.00001 0.00000 0.00064 0.00064 1.88161 A6 1.86648 -0.00000 0.00000 -0.00008 -0.00008 1.86639 A7 2.12385 0.00006 0.00000 -0.00148 -0.00147 2.12238 A8 2.12057 -0.00003 0.00000 -0.00059 -0.00059 2.11999 A9 2.03851 -0.00003 0.00000 0.00210 0.00209 2.04060 A10 2.13079 0.00003 0.00000 -0.00232 -0.00234 2.12844 A11 2.07848 -0.00002 0.00000 0.00017 0.00017 2.07865 A12 2.07392 -0.00001 0.00000 0.00216 0.00216 2.07608 A13 2.12403 0.00001 0.00000 0.00025 0.00022 2.12425 A14 2.08871 0.00002 0.00000 0.00566 0.00567 2.09437 A15 2.07042 -0.00003 0.00000 -0.00592 -0.00591 2.06451 A16 2.14609 0.00033 0.00000 -0.00802 -0.00801 2.13808 A17 2.01754 -0.00009 0.00000 0.00255 0.00252 2.02006 A18 2.11954 -0.00024 0.00000 0.00549 0.00550 2.12503 A19 1.98407 0.00021 0.00000 -0.02941 -0.02969 1.95438 A20 1.99809 0.00036 0.00000 -0.05275 -0.05290 1.94519 A21 1.53967 0.00014 0.00000 -0.02075 -0.02030 1.51937 A22 0.81322 0.00003 0.00000 -0.00154 -0.00154 0.81168 A23 2.12676 0.00006 0.00000 -0.00168 -0.00170 2.12506 A24 2.06047 0.00001 0.00000 0.00004 0.00005 2.06052 A25 2.09593 -0.00007 0.00000 0.00166 0.00167 2.09760 A26 2.12853 0.00002 0.00000 -0.00109 -0.00111 2.12743 A27 2.07948 -0.00000 0.00000 -0.00022 -0.00021 2.07927 A28 2.07515 -0.00001 0.00000 0.00133 0.00133 2.07648 A29 1.56425 -0.00035 0.00000 -0.00757 -0.00753 1.55672 A30 2.07446 -0.00008 0.00000 -0.00331 -0.00328 2.07118 A31 2.08678 0.00010 0.00000 -0.00708 -0.00712 2.07965 A32 1.59797 0.00006 0.00000 0.00897 0.00901 1.60698 A33 2.09426 -0.00008 0.00000 0.00886 0.00885 2.10311 A34 1.60157 -0.00012 0.00000 -0.01104 -0.01101 1.59057 A35 1.73116 0.00027 0.00000 0.00788 0.00788 1.73905 A36 2.02815 -0.00002 0.00000 -0.00757 -0.00759 2.02056 A37 2.03453 -0.00024 0.00000 0.00804 0.00802 2.04254 A38 2.22051 0.00026 0.00000 -0.00044 -0.00046 2.22005 A39 3.29541 -0.00007 0.00000 0.00031 0.00035 3.29576 A40 3.14289 0.00009 0.00000 0.02035 0.02038 3.16327 D1 -0.42957 0.00000 0.00000 0.03460 0.03460 -0.39496 D2 2.73643 -0.00001 0.00000 0.03290 0.03290 2.76933 D3 1.66191 0.00002 0.00000 0.03374 0.03374 1.69565 D4 -1.45528 0.00001 0.00000 0.03204 0.03204 -1.42324 D5 -2.53116 0.00002 0.00000 0.03346 0.03345 -2.49770 D6 0.63484 0.00001 0.00000 0.03175 0.03175 0.66659 D7 -3.10787 -0.00007 0.00000 0.00334 0.00334 -3.10453 D8 0.02949 -0.00002 0.00000 0.00288 0.00287 0.03236 D9 0.01041 -0.00006 0.00000 0.00494 0.00494 0.01535 D10 -3.13541 -0.00002 0.00000 0.00448 0.00447 -3.13094 D11 3.11651 0.00003 0.00000 -0.00741 -0.00741 3.10910 D12 -0.03195 0.00000 0.00000 -0.00535 -0.00535 -0.03730 D13 -0.00182 0.00002 0.00000 -0.00900 -0.00899 -0.01081 D14 3.13291 -0.00001 0.00000 -0.00693 -0.00693 3.12598 D15 -0.00232 0.00003 0.00000 0.00738 0.00737 0.00505 D16 3.13094 0.00004 0.00000 0.00448 0.00446 3.13540 D17 -3.13970 -0.00001 0.00000 0.00785 0.00785 -3.13185 D18 -0.00644 -0.00000 0.00000 0.00495 0.00494 -0.00150 D19 3.12128 0.00008 0.00000 -0.01215 -0.01217 3.10911 D20 -0.01377 0.00004 0.00000 -0.01499 -0.01500 -0.02877 D21 -0.01206 0.00007 0.00000 -0.00934 -0.00936 -0.02142 D22 3.13607 0.00003 0.00000 -0.01217 -0.01219 3.12388 D23 0.88931 0.00017 0.00000 0.28361 0.28367 1.17298 D24 0.37008 0.00001 0.00000 0.29427 0.29435 0.66443 D25 1.06267 -0.00006 0.00000 0.30829 0.30815 1.37082 D26 -2.25920 0.00022 0.00000 0.28659 0.28666 -1.97254 D27 -2.77843 0.00006 0.00000 0.29726 0.29733 -2.48110 D28 -2.08584 -0.00001 0.00000 0.31127 0.31113 -1.77470 D29 0.02228 -0.00007 0.00000 0.01099 0.01098 0.03327 D30 -3.12724 0.00001 0.00000 0.01426 0.01426 -3.11298 D31 -3.11287 -0.00011 0.00000 0.00825 0.00823 -3.10464 D32 0.02079 -0.00003 0.00000 0.01152 0.01151 0.03230 D33 2.48492 -0.00056 0.00000 0.06696 0.06692 2.55185 D34 -0.01513 0.00004 0.00000 0.00087 0.00088 -0.01425 D35 3.13331 0.00007 0.00000 -0.00118 -0.00118 3.13214 D36 3.13455 -0.00004 0.00000 -0.00246 -0.00247 3.13209 D37 -0.00019 -0.00001 0.00000 -0.00452 -0.00452 -0.00471 D38 1.53395 -0.00002 0.00000 0.04994 0.04999 1.58394 D39 -1.60944 0.00014 0.00000 0.06052 0.06057 -1.54886 D40 0.08557 0.00014 0.00000 0.04312 0.04310 0.12867 D41 -3.05782 0.00030 0.00000 0.05371 0.05368 -3.00413 D42 2.97374 -0.00012 0.00000 0.03573 0.03569 3.00942 D43 -0.16965 0.00004 0.00000 0.04631 0.04627 -0.12338 D44 -1.60894 -0.00011 0.00000 0.02959 0.02961 -1.57933 D45 1.53086 0.00005 0.00000 0.04017 0.04019 1.57105 Item Value Threshold Converged? Maximum Force 0.000557 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.732484 0.000006 NO RMS Displacement 0.208000 0.000004 NO Predicted change in Energy=-1.770894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013300 -0.004159 0.014362 2 6 0 0.041269 -0.008443 1.524269 3 6 0 1.216768 -0.271473 2.234737 4 6 0 1.241569 -0.320020 3.624457 5 6 0 0.071682 -0.110805 4.398799 6 8 0 0.069945 -0.188174 5.708058 7 6 0 -1.107902 0.185146 3.666212 8 6 0 -1.115628 0.224566 2.277215 9 1 0 -2.046458 0.447166 1.761956 10 1 0 -2.019737 0.378932 4.222908 11 1 0 2.170943 -0.532592 4.143628 12 1 0 2.137996 -0.447574 1.685664 13 1 0 1.008122 0.173240 -0.400256 14 1 0 -0.339004 -0.960134 -0.389504 15 1 0 -0.653454 0.770407 -0.373350 16 6 0 1.238672 1.426227 6.627941 17 1 0 2.039366 0.711221 6.625214 18 1 0 1.006010 1.942870 5.715373 19 6 0 0.260425 1.440225 7.795082 20 8 0 0.550871 0.689568 8.760608 21 8 0 -0.746102 2.185623 7.687930 22 17 0 2.621570 3.095224 7.272874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510171 0.000000 3 C 2.539657 1.398481 0.000000 4 C 3.826381 2.438973 1.390788 0.000000 5 C 4.386122 2.876513 2.453610 1.418454 0.000000 6 O 5.696950 4.187746 3.658702 2.394051 1.311544 7 C 3.824778 2.438440 2.767979 2.403528 1.419750 8 C 2.539152 1.399868 2.384938 2.769117 2.454241 9 H 2.738681 2.150041 3.374701 3.855983 3.427943 10 H 4.689547 3.417668 3.853676 3.388627 2.155183 11 H 4.688869 3.416326 2.149999 1.085569 2.156365 12 H 2.739380 2.148291 1.086809 2.139806 3.426977 13 H 1.092269 2.161391 2.680391 4.061541 4.897809 14 H 1.095954 2.170910 3.127511 4.361174 4.880356 15 H 1.093084 2.165688 3.374221 4.556600 4.906706 16 C 6.876552 5.435028 4.709873 3.474234 2.948458 17 H 6.951265 5.525392 4.573691 3.271771 3.082926 18 H 6.105564 4.722679 4.130685 3.089998 2.612262 19 C 7.917507 6.439703 5.895926 4.631978 3.738456 20 O 8.790168 7.287765 6.629782 5.279809 4.460448 21 O 8.015951 6.589734 6.295037 5.171160 4.093987 22 Cl 8.312354 7.024041 6.220204 5.184519 5.004083 6 7 8 9 10 6 O 0.000000 7 C 2.386593 0.000000 8 C 3.653303 1.389577 0.000000 9 H 4.522669 2.139096 1.086962 0.000000 10 H 2.625652 1.085775 2.151038 2.462043 0.000000 11 H 2.642018 3.390264 3.854650 4.941533 4.289400 12 H 4.530318 3.854706 3.374578 4.279724 4.940391 13 H 6.190501 4.584088 3.417865 3.752420 5.530270 14 H 6.159824 4.283889 3.019611 3.086207 5.088449 15 H 6.198847 4.106959 2.745367 2.569917 4.810984 16 C 2.195085 3.977252 5.090731 5.952180 4.183090 17 H 2.351321 4.351752 5.394064 6.357277 4.728405 18 H 2.327578 3.428889 4.390313 5.213846 3.718669 19 C 2.653985 4.527153 5.815343 6.535020 4.368743 20 O 3.212442 5.381342 6.710278 7.469003 5.224485 21 O 3.196989 4.506331 5.766986 6.311127 4.110067 22 Cl 4.442988 5.948573 6.867600 7.692393 6.182415 11 12 13 14 15 11 H 0.000000 12 H 2.459654 0.000000 13 H 4.743125 2.452160 0.000000 14 H 5.199222 3.271784 1.760512 0.000000 15 H 5.484351 3.676304 1.765834 1.758952 0.000000 16 C 3.298168 5.361531 7.142737 7.578148 7.282055 17 H 2.778967 5.074613 7.121104 7.593178 7.498979 18 H 3.155212 4.820183 6.366515 6.892461 6.418803 19 C 4.568939 6.664387 8.326336 8.550351 8.246643 20 O 5.043294 7.339407 9.186790 9.340126 9.213367 21 O 5.334784 7.160932 8.517379 8.677930 8.185087 22 Cl 4.812098 6.633413 8.367683 9.160948 8.636857 16 17 18 19 20 16 C 0.000000 17 H 1.073476 0.000000 18 H 1.074166 1.847321 0.000000 19 C 1.522952 2.250482 2.265776 0.000000 20 O 2.358815 2.603074 3.324361 1.257014 0.000000 21 O 2.374782 3.325967 2.649492 1.257059 2.251878 22 Cl 2.261392 2.538088 2.522650 2.930311 3.505471 21 22 21 O 0.000000 22 Cl 3.512956 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 -4.987333 0.725061 0.493359 2 6 0 -3.581934 0.277018 0.169739 3 6 0 -2.784278 0.970386 -0.746086 4 6 0 -1.505216 0.539730 -1.081986 5 6 0 -0.940867 -0.632605 -0.517049 6 8 0 0.249255 -1.072443 -0.849161 7 6 0 -1.749280 -1.309727 0.433563 8 6 0 -3.027363 -0.868087 0.753534 9 1 0 -3.610474 -1.426283 1.481466 10 1 0 -1.343051 -2.196846 0.909910 11 1 0 -0.915537 1.099372 -1.801388 12 1 0 -3.175988 1.870184 -1.213078 13 1 0 -5.127059 1.785054 0.269880 14 1 0 -5.735154 0.171679 -0.085992 15 1 0 -5.225237 0.571824 1.549178 16 6 0 1.841504 0.284729 -0.184913 17 1 0 1.761439 0.698933 -1.172018 18 1 0 1.115959 0.569946 0.554051 19 6 0 2.744171 -0.920522 0.043002 20 8 0 3.454833 -1.263821 -0.935359 21 8 0 2.693029 -1.466797 1.174003 22 17 0 3.236573 1.934396 0.483126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730917 0.2881508 0.2601150 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 803.1367408669 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999930 0.007792 -0.002482 -0.008561 Ang= 1.36 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. Inv3: Mode=1 IEnd= 12048048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1612 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1814 105. Error on total polarization charges = 0.03125 SCF Done: E(RB3LYP) = -1034.73639505 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0034 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 0.13438387D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.32D+02 1.24D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.73D+01 1.20D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.05D+00 2.17D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 8.40D-03 1.55D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.60D-05 6.36D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 8.54D-08 2.97D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.76D-10 1.22D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.73D-13 6.31D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.18D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 248.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015505 0.000019318 -0.000003823 2 6 0.000101712 0.000040923 0.000001354 3 6 -0.000143430 0.000019328 -0.000037816 4 6 0.000063169 -0.000259447 -0.000058112 5 6 0.000088113 -0.000208367 0.000093705 6 8 0.000834969 -0.000264002 0.000295129 7 6 0.000039025 0.000132437 -0.000087089 8 6 0.000091855 -0.000010565 0.000068346 9 1 -0.000013358 -0.000040486 0.000017334 10 1 0.000010898 -0.000343467 -0.000228463 11 1 -0.000009218 -0.000061088 -0.000193903 12 1 0.000018681 0.000077997 -0.000014114 13 1 -0.000009383 0.000044700 -0.000016436 14 1 0.000006192 0.000035817 -0.000014688 15 1 -0.000007121 0.000025085 0.000006491 16 6 -0.000789128 0.000605366 -0.000252672 17 1 0.000055238 0.000316263 -0.000179671 18 1 -0.000409699 0.000308802 0.000403572 19 6 -0.000303961 0.000122053 -0.000563131 20 8 -0.000161807 -0.000518991 0.000968975 21 8 0.001245104 0.000824658 -0.000162514 22 17 -0.000692348 -0.000866334 -0.000042474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245104 RMS 0.000349249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001617908 RMS 0.000420967 Search for a saddle point. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02524 -0.01597 -0.00000 0.00005 0.00620 Eigenvalues --- 0.01355 0.01432 0.01564 0.01643 0.01746 Eigenvalues --- 0.01893 0.02089 0.02144 0.02416 0.02725 Eigenvalues --- 0.02761 0.03400 0.04195 0.04722 0.05569 Eigenvalues --- 0.05707 0.05814 0.06516 0.08325 0.08760 Eigenvalues --- 0.10160 0.10468 0.10999 0.11739 0.11843 Eigenvalues --- 0.12553 0.13697 0.14544 0.17497 0.18439 Eigenvalues --- 0.19268 0.19538 0.20256 0.21377 0.22363 Eigenvalues --- 0.29363 0.29850 0.31867 0.32116 0.33027 Eigenvalues --- 0.33144 0.33526 0.34335 0.34419 0.34907 Eigenvalues --- 0.35008 0.35430 0.35841 0.38387 0.42743 Eigenvalues --- 0.43477 0.47208 0.50650 0.52128 0.72343 Eigenvectors required to have negative eigenvalues: R22 R13 D33 D43 D40 1 0.59345 -0.52946 -0.26616 0.21434 -0.19129 D42 A20 D41 A32 A39 1 0.18927 0.17076 -0.16622 -0.15757 -0.12381 RFO step: Lambda0=1.214638442D-05 Lambda=-1.59785122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.16733983 RMS(Int)= 0.01776796 Iteration 2 RMS(Cart)= 0.06689461 RMS(Int)= 0.00281155 Iteration 3 RMS(Cart)= 0.00291989 RMS(Int)= 0.00210880 Iteration 4 RMS(Cart)= 0.00001607 RMS(Int)= 0.00210879 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00210879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85381 0.00003 0.00000 0.00006 0.00006 2.85387 R2 2.06409 -0.00001 0.00000 -0.00021 -0.00021 2.06388 R3 2.07105 -0.00003 0.00000 0.00056 0.00056 2.07161 R4 2.06563 0.00003 0.00000 0.00031 0.00031 2.06594 R5 2.64275 -0.00008 0.00000 0.00017 0.00016 2.64291 R6 2.64537 -0.00021 0.00000 0.00061 0.00061 2.64597 R7 2.62821 0.00018 0.00000 0.00359 0.00359 2.63179 R8 2.05377 0.00000 0.00000 0.00037 0.00037 2.05414 R9 2.68049 0.00031 0.00000 0.00246 0.00246 2.68295 R10 2.05143 -0.00010 0.00000 0.00045 0.00045 2.05188 R11 2.47846 0.00043 0.00000 -0.00929 -0.00929 2.46917 R12 2.68294 0.00010 0.00000 0.00570 0.00570 2.68864 R13 4.14811 0.00064 0.00000 0.06747 0.06585 4.21396 R14 4.44335 -0.00077 0.00000 0.00084 0.00038 4.44373 R15 4.39849 0.00024 0.00000 0.08578 0.08452 4.48300 R16 2.62592 -0.00019 0.00000 -0.00420 -0.00420 2.62172 R17 2.05182 -0.00018 0.00000 0.00012 0.00012 2.05194 R18 2.05406 0.00000 0.00000 0.00033 0.00033 2.05439 R19 2.02858 0.00009 0.00000 -0.00010 0.00361 2.03219 R20 2.02988 -0.00020 0.00000 0.00328 0.00673 2.03661 R21 2.87796 -0.00035 0.00000 -0.00419 -0.00419 2.87377 R22 4.27341 -0.00107 0.00000 -0.10497 -0.10497 4.16844 R23 2.37541 0.00102 0.00000 -0.00081 -0.00081 2.37461 R24 2.37550 -0.00051 0.00000 0.00181 0.00181 2.37730 A1 1.94241 0.00003 0.00000 0.00308 0.00307 1.94549 A2 1.95187 0.00005 0.00000 -0.00065 -0.00065 1.95122 A3 1.94759 -0.00006 0.00000 -0.00132 -0.00133 1.94626 A4 1.86980 0.00000 0.00000 -0.00004 -0.00004 1.86975 A5 1.88161 -0.00002 0.00000 0.00030 0.00030 1.88191 A6 1.86639 -0.00001 0.00000 -0.00145 -0.00146 1.86494 A7 2.12238 0.00024 0.00000 0.00611 0.00611 2.12849 A8 2.11999 -0.00015 0.00000 -0.00530 -0.00530 2.11469 A9 2.04060 -0.00009 0.00000 -0.00091 -0.00092 2.03969 A10 2.12844 0.00010 0.00000 0.00304 0.00304 2.13148 A11 2.07865 -0.00007 0.00000 -0.00203 -0.00203 2.07662 A12 2.07608 -0.00003 0.00000 -0.00103 -0.00103 2.07505 A13 2.12425 -0.00001 0.00000 -0.00224 -0.00224 2.12201 A14 2.09437 -0.00016 0.00000 0.00045 0.00045 2.09482 A15 2.06451 0.00017 0.00000 0.00177 0.00176 2.06627 A16 2.13808 0.00066 0.00000 0.01746 0.01742 2.15551 A17 2.02006 -0.00033 0.00000 -0.00344 -0.00345 2.01661 A18 2.12503 -0.00033 0.00000 -0.01405 -0.01408 2.11095 A19 1.95438 0.00001 0.00000 0.08391 0.07917 2.03355 A20 1.94519 -0.00004 0.00000 0.20558 0.19969 2.14488 A21 1.51937 0.00017 0.00000 0.03494 0.04962 1.56899 A22 0.81168 0.00007 0.00000 -0.01082 -0.00925 0.80244 A23 2.12506 0.00024 0.00000 0.00451 0.00450 2.12956 A24 2.06052 0.00003 0.00000 -0.00485 -0.00489 2.05563 A25 2.09760 -0.00027 0.00000 0.00027 0.00023 2.09783 A26 2.12743 0.00009 0.00000 -0.00121 -0.00121 2.12621 A27 2.07927 -0.00002 0.00000 0.00085 0.00084 2.08011 A28 2.07648 -0.00007 0.00000 0.00039 0.00038 2.07686 A29 1.55672 0.00162 0.00000 -0.06323 -0.06260 1.49412 A30 2.07118 0.00016 0.00000 -0.01296 -0.01284 2.05833 A31 2.07965 0.00083 0.00000 0.00938 0.00788 2.08754 A32 1.60698 -0.00011 0.00000 0.01305 0.01367 1.62065 A33 2.10311 -0.00079 0.00000 -0.01734 -0.01982 2.08329 A34 1.59057 0.00049 0.00000 0.05988 0.06039 1.65096 A35 1.73905 -0.00113 0.00000 0.00743 0.00740 1.74645 A36 2.02056 0.00132 0.00000 0.00835 0.00834 2.02889 A37 2.04254 -0.00160 0.00000 -0.00922 -0.00923 2.03331 A38 2.22005 0.00028 0.00000 0.00095 0.00093 2.22098 A39 3.29576 0.00049 0.00000 -0.05580 -0.05520 3.24057 A40 3.16327 -0.00058 0.00000 -0.05043 -0.05088 3.11239 D1 -0.39496 -0.00002 0.00000 -0.00549 -0.00549 -0.40046 D2 2.76933 -0.00003 0.00000 -0.00028 -0.00028 2.76905 D3 1.69565 0.00003 0.00000 -0.00388 -0.00388 1.69177 D4 -1.42324 0.00003 0.00000 0.00133 0.00133 -1.42191 D5 -2.49770 0.00001 0.00000 -0.00709 -0.00709 -2.50479 D6 0.66659 0.00001 0.00000 -0.00188 -0.00188 0.66471 D7 -3.10453 -0.00011 0.00000 0.01101 0.01103 -3.09350 D8 0.03236 -0.00003 0.00000 0.00662 0.00663 0.03899 D9 0.01535 -0.00011 0.00000 0.00597 0.00598 0.02132 D10 -3.13094 -0.00003 0.00000 0.00158 0.00157 -3.12937 D11 3.10910 0.00013 0.00000 -0.00738 -0.00735 3.10175 D12 -0.03730 0.00008 0.00000 -0.00202 -0.00202 -0.03932 D13 -0.01081 0.00012 0.00000 -0.00250 -0.00249 -0.01330 D14 3.12598 0.00008 0.00000 0.00286 0.00284 3.12882 D15 0.00505 -0.00005 0.00000 -0.00235 -0.00236 0.00269 D16 3.13540 0.00007 0.00000 -0.00523 -0.00526 3.13014 D17 -3.13185 -0.00014 0.00000 0.00203 0.00204 -3.12981 D18 -0.00150 -0.00001 0.00000 -0.00085 -0.00085 -0.00236 D19 3.10911 0.00027 0.00000 -0.01686 -0.01695 3.09217 D20 -0.02877 0.00021 0.00000 -0.00452 -0.00451 -0.03327 D21 -0.02142 0.00015 0.00000 -0.01402 -0.01409 -0.03551 D22 3.12388 0.00009 0.00000 -0.00168 -0.00165 3.12224 D23 1.17298 -0.00004 0.00000 0.01910 0.01617 1.18915 D24 0.66443 -0.00012 0.00000 -0.01159 -0.00418 0.66024 D25 1.37082 0.00010 0.00000 -0.11231 -0.11675 1.25407 D26 -1.97254 0.00003 0.00000 0.00606 0.00311 -1.96944 D27 -2.48110 -0.00005 0.00000 -0.02463 -0.01725 -2.49835 D28 -1.77470 0.00017 0.00000 -0.12535 -0.12982 -1.90452 D29 0.03327 -0.00020 0.00000 0.00805 0.00807 0.04134 D30 -3.11298 -0.00019 0.00000 -0.00673 -0.00667 -3.11965 D31 -3.10464 -0.00026 0.00000 0.02021 0.02010 -3.08455 D32 0.03230 -0.00026 0.00000 0.00543 0.00535 0.03765 D33 2.55185 -0.00061 0.00000 -0.31152 -0.31026 2.24159 D34 -0.01425 0.00003 0.00000 -0.00469 -0.00472 -0.01897 D35 3.13214 0.00008 0.00000 -0.01004 -0.01004 3.12209 D36 3.13209 0.00003 0.00000 0.01041 0.01039 -3.14071 D37 -0.00471 0.00007 0.00000 0.00506 0.00506 0.00035 D38 1.58394 -0.00039 0.00000 -0.02081 -0.02143 1.56251 D39 -1.54886 -0.00101 0.00000 -0.02942 -0.03005 -1.57891 D40 0.12867 -0.00040 0.00000 0.05160 0.05199 0.18066 D41 -3.00413 -0.00102 0.00000 0.04299 0.04338 -2.96076 D42 3.00942 0.00049 0.00000 -0.04173 -0.04131 2.96811 D43 -0.12338 -0.00012 0.00000 -0.05034 -0.04992 -0.17331 D44 -1.57933 0.00019 0.00000 0.02962 0.02945 -1.54988 D45 1.57105 -0.00043 0.00000 0.02101 0.02083 1.59189 Item Value Threshold Converged? Maximum Force 0.001618 0.000002 NO RMS Force 0.000421 0.000001 NO Maximum Displacement 0.939823 0.000006 NO RMS Displacement 0.220141 0.000004 NO Predicted change in Energy=-2.016695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111587 -0.015680 0.006870 2 6 0 0.010597 -0.008128 1.512101 3 6 0 1.234217 -0.216885 2.156430 4 6 0 1.341498 -0.266588 3.544088 5 6 0 0.207282 -0.110274 4.383629 6 8 0 0.255733 -0.203297 5.686040 7 6 0 -1.022408 0.140046 3.713201 8 6 0 -1.111281 0.177032 2.329188 9 1 0 -2.079582 0.354306 1.867851 10 1 0 -1.909855 0.286261 4.321563 11 1 0 2.307347 -0.441223 4.008435 12 1 0 2.129536 -0.353093 1.555241 13 1 0 0.844521 0.204564 -0.472877 14 1 0 -0.444901 -0.989818 -0.369589 15 1 0 -0.838286 0.723731 -0.340078 16 6 0 1.360094 1.409791 6.758853 17 1 0 2.056022 0.614667 6.958653 18 1 0 1.392073 1.876644 5.788017 19 6 0 0.106063 1.541950 7.608897 20 8 0 0.053538 0.822083 8.637511 21 8 0 -0.762207 2.357939 7.205327 22 17 0 2.641812 2.923015 7.724824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510201 0.000000 3 C 2.544068 1.398566 0.000000 4 C 3.832274 2.442759 1.392686 0.000000 5 C 4.389379 2.880069 2.454868 1.419757 0.000000 6 O 5.694128 4.185684 3.662753 2.402259 1.306627 7 C 3.819782 2.435959 2.764650 2.404579 1.422769 8 C 2.535683 1.400188 2.384612 2.772887 2.458024 9 H 2.733705 2.150992 3.375026 3.859931 3.431431 10 H 4.684177 3.415828 3.850473 3.388422 2.154846 11 H 4.695195 3.419695 2.152175 1.085809 2.158836 12 H 2.744801 2.147269 1.087003 2.141027 3.428382 13 H 1.092157 2.163516 2.691233 4.074920 4.908243 14 H 1.096250 2.170702 3.130117 4.362470 4.877707 15 H 1.093248 2.164898 3.378250 4.562776 4.909397 16 C 7.055997 5.600004 4.883054 3.625646 3.046516 17 H 7.309115 5.851203 4.942488 3.598112 3.251789 18 H 6.266063 4.872813 4.194784 3.103421 2.706267 19 C 7.763015 6.291485 5.839146 4.617335 3.625251 20 O 8.672778 7.173741 6.669173 5.365352 4.357572 21 O 7.607572 6.213560 6.008892 4.971759 3.872203 22 Cl 8.705398 7.356142 6.545785 5.416912 5.127510 6 7 8 9 10 6 O 0.000000 7 C 2.375631 0.000000 8 C 3.644424 1.387356 0.000000 9 H 4.510342 2.137485 1.087136 0.000000 10 H 2.606000 1.085839 2.149234 2.460516 0.000000 11 H 2.660843 3.392978 3.858643 4.945716 4.290929 12 H 4.538399 3.851587 3.373858 4.279581 4.937407 13 H 6.200425 4.583975 3.417234 3.748574 5.529911 14 H 6.146555 4.275427 3.014797 3.079771 5.077536 15 H 6.194380 4.099226 2.738318 2.559734 4.803179 16 C 2.229931 4.069959 5.220088 6.071846 4.230280 17 H 2.351521 4.498328 5.626302 6.564090 4.773916 18 H 2.372303 3.626342 4.595537 5.453220 3.947472 19 C 2.601090 4.291297 5.587509 6.256769 4.055520 20 O 3.131049 5.086419 6.447311 7.113179 4.771732 21 O 3.147120 4.145081 5.353030 5.851382 3.731627 22 Cl 4.429880 6.104469 7.123132 7.949463 6.265168 11 12 13 14 15 11 H 0.000000 12 H 2.461207 0.000000 13 H 4.758051 2.464854 0.000000 14 H 5.200280 3.276906 1.760632 0.000000 15 H 5.491965 3.682357 1.766072 1.758372 0.000000 16 C 3.447947 5.547736 7.349578 7.735038 7.463134 17 H 3.143542 5.489884 7.540793 7.907725 7.852413 18 H 3.062213 4.840658 6.503419 7.036135 6.622481 19 C 4.662827 6.658257 8.224901 8.388662 8.046582 20 O 5.301315 7.473242 9.165486 9.201047 9.022312 21 O 5.241907 6.901836 8.134704 8.287792 7.720722 22 Cl 5.024093 7.004218 8.821708 9.505660 9.054864 16 17 18 19 20 16 C 0.000000 17 H 1.075387 0.000000 18 H 1.077727 1.844940 0.000000 19 C 1.520735 2.254997 2.254206 0.000000 20 O 2.362593 2.621360 3.320149 1.256588 0.000000 21 O 2.366957 3.322989 2.623230 1.258014 2.252874 22 Cl 2.205844 2.501727 2.531395 2.889775 3.456309 21 22 21 O 0.000000 22 Cl 3.489489 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 -5.033574 0.571839 0.636320 2 6 0 -3.612911 0.261845 0.228490 3 6 0 -2.844808 1.160006 -0.519381 4 6 0 -1.554416 0.854992 -0.945326 5 6 0 -0.947364 -0.392585 -0.644080 6 8 0 0.238631 -0.738894 -1.069235 7 6 0 -1.727435 -1.278527 0.150191 8 6 0 -3.014960 -0.960707 0.557653 9 1 0 -3.573928 -1.682124 1.148397 10 1 0 -1.289704 -2.234950 0.419806 11 1 0 -0.992288 1.573956 -1.533615 12 1 0 -3.271135 2.124210 -0.784204 13 1 0 -5.220691 1.647797 0.646798 14 1 0 -5.761180 0.124261 -0.050724 15 1 0 -5.258347 0.183339 1.633183 16 6 0 1.967491 0.386718 -0.222692 17 1 0 2.031999 0.774250 -1.223750 18 1 0 1.224796 0.808009 0.434890 19 6 0 2.553137 -0.980817 0.092748 20 8 0 3.263823 -1.501160 -0.803456 21 8 0 2.272995 -1.465091 1.219513 22 17 0 3.599761 1.681519 0.501830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590976 0.2821371 0.2572329 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 804.3792499793 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.30D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998731 -0.047189 -0.000645 0.017563 Ang= -5.77 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. Inv3: Mode=1 IEnd= 12000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1471 635. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1448 944. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73616971 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0034 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 0.11839861D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.46D+02 1.27D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.41D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.21D+00 1.79D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.06D-02 1.35D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.25D-05 8.41D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 9.59D-08 4.12D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.77D-10 1.16D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.09D-13 9.02D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 6.52D-16 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 248.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157002 -0.000122280 -0.000008512 2 6 0.000181894 0.000254539 -0.000031856 3 6 -0.000029379 -0.000192748 0.000010813 4 6 -0.000034634 0.000454846 -0.000245058 5 6 -0.003218652 -0.000006321 0.000321111 6 8 0.002841469 -0.003669276 -0.001439338 7 6 -0.000163945 -0.000305339 -0.000132258 8 6 0.000024004 0.000075936 -0.000063622 9 1 0.000052347 0.000077593 -0.000105834 10 1 -0.000053421 -0.000174732 -0.000401673 11 1 0.000002478 -0.000043397 -0.000301928 12 1 0.000069325 0.000012318 0.000056083 13 1 0.000161576 0.000083176 -0.000011184 14 1 0.000123650 0.000088657 -0.000069994 15 1 0.000134111 0.000067734 -0.000050706 16 6 0.004068080 0.003644682 0.001688245 17 1 -0.001723245 0.000330575 -0.000165604 18 1 0.000056188 -0.000242280 0.001539084 19 6 -0.001725713 0.000091976 -0.000556606 20 8 -0.000118801 -0.000043789 0.001309942 21 8 0.000994908 0.001382336 0.001165749 22 17 -0.001799241 -0.001764204 -0.002506852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068080 RMS 0.001201068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005568969 RMS 0.001155298 Search for a saddle point. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01996 -0.00144 0.00005 0.00163 0.00686 Eigenvalues --- 0.01293 0.01367 0.01468 0.01724 0.01735 Eigenvalues --- 0.01878 0.02053 0.02125 0.02269 0.02501 Eigenvalues --- 0.02744 0.02781 0.04664 0.05625 0.05702 Eigenvalues --- 0.05823 0.06356 0.07250 0.08404 0.08926 Eigenvalues --- 0.10419 0.10893 0.11721 0.11834 0.12524 Eigenvalues --- 0.13053 0.13653 0.14559 0.17536 0.18467 Eigenvalues --- 0.19262 0.19645 0.20671 0.21426 0.22410 Eigenvalues --- 0.29610 0.29865 0.31483 0.32026 0.33028 Eigenvalues --- 0.33359 0.33628 0.34283 0.34371 0.34859 Eigenvalues --- 0.34970 0.35212 0.35397 0.38326 0.42582 Eigenvalues --- 0.43339 0.47311 0.50359 0.52620 0.72016 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.62321 -0.53363 -0.24832 0.23261 -0.21983 D42 A32 A34 R15 R14 1 0.20412 -0.16436 -0.15208 -0.13536 -0.13382 RFO step: Lambda0=7.931089569D-04 Lambda=-2.00122956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18755503 RMS(Int)= 0.03291427 Iteration 2 RMS(Cart)= 0.08908374 RMS(Int)= 0.00247336 Iteration 3 RMS(Cart)= 0.00343227 RMS(Int)= 0.00041276 Iteration 4 RMS(Cart)= 0.00000709 RMS(Int)= 0.00041275 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85387 0.00009 0.00000 0.00004 0.00004 2.85390 R2 2.06388 0.00016 0.00000 0.00043 0.00043 2.06431 R3 2.07161 -0.00009 0.00000 -0.00047 -0.00047 2.07114 R4 2.06594 -0.00003 0.00000 -0.00041 -0.00041 2.06552 R5 2.64291 -0.00082 0.00000 -0.00066 -0.00066 2.64225 R6 2.64597 0.00053 0.00000 -0.00102 -0.00102 2.64496 R7 2.63179 -0.00076 0.00000 -0.00367 -0.00367 2.62812 R8 2.05414 0.00002 0.00000 -0.00019 -0.00019 2.05395 R9 2.68295 0.00036 0.00000 0.00042 0.00042 2.68337 R10 2.05188 -0.00012 0.00000 -0.00137 -0.00137 2.05051 R11 2.46917 0.00114 0.00000 0.00757 0.00757 2.47673 R12 2.68864 0.00074 0.00000 -0.00485 -0.00486 2.68379 R13 4.21396 0.00483 0.00000 -0.06826 -0.06833 4.14563 R14 4.44373 -0.00119 0.00000 -0.03876 -0.03820 4.40553 R15 4.48300 -0.00030 0.00000 -0.07417 -0.07429 4.40871 R16 2.62172 0.00097 0.00000 0.00438 0.00438 2.62610 R17 2.05194 -0.00020 0.00000 -0.00064 -0.00064 2.05129 R18 2.05439 0.00001 0.00000 -0.00037 -0.00037 2.05402 R19 2.03219 -0.00075 0.00000 -0.00599 -0.00693 2.02526 R20 2.03661 -0.00153 0.00000 -0.00695 -0.00682 2.02979 R21 2.87377 0.00188 0.00000 0.00275 0.00275 2.87652 R22 4.16844 -0.00335 0.00000 0.07530 0.07530 4.24374 R23 2.37461 0.00110 0.00000 0.00193 0.00193 2.37654 R24 2.37730 -0.00017 0.00000 -0.00226 -0.00226 2.37504 A1 1.94549 -0.00018 0.00000 -0.00315 -0.00315 1.94234 A2 1.95122 0.00019 0.00000 0.00160 0.00160 1.95283 A3 1.94626 0.00008 0.00000 0.00100 0.00100 1.94727 A4 1.86975 -0.00003 0.00000 -0.00040 -0.00040 1.86935 A5 1.88191 -0.00006 0.00000 -0.00069 -0.00069 1.88122 A6 1.86494 0.00000 0.00000 0.00170 0.00170 1.86664 A7 2.12849 -0.00088 0.00000 -0.00588 -0.00587 2.12262 A8 2.11469 0.00103 0.00000 0.00688 0.00689 2.12158 A9 2.03969 -0.00015 0.00000 -0.00095 -0.00097 2.03872 A10 2.13148 0.00005 0.00000 -0.00184 -0.00186 2.12962 A11 2.07662 0.00006 0.00000 0.00207 0.00208 2.07870 A12 2.07505 -0.00011 0.00000 -0.00020 -0.00019 2.07485 A13 2.12201 0.00097 0.00000 0.00348 0.00343 2.12544 A14 2.09482 -0.00076 0.00000 -0.00348 -0.00350 2.09132 A15 2.06627 -0.00021 0.00000 0.00018 0.00016 2.06643 A16 2.15551 -0.00302 0.00000 -0.01674 -0.01675 2.13876 A17 2.01661 -0.00073 0.00000 0.00055 0.00051 2.01712 A18 2.11095 0.00375 0.00000 0.01635 0.01634 2.12729 A19 2.03355 -0.00140 0.00000 -0.08733 -0.08788 1.94566 A20 2.14488 -0.00036 0.00000 -0.09871 -0.09952 2.04536 A21 1.56899 -0.00096 0.00000 -0.08940 -0.08900 1.47998 A22 0.80244 -0.00014 0.00000 0.01268 0.01226 0.81470 A23 2.12956 -0.00037 0.00000 -0.00339 -0.00342 2.12613 A24 2.05563 0.00054 0.00000 0.00544 0.00544 2.06108 A25 2.09783 -0.00016 0.00000 -0.00192 -0.00192 2.09591 A26 2.12621 0.00023 0.00000 0.00284 0.00281 2.12903 A27 2.08011 -0.00023 0.00000 -0.00095 -0.00095 2.07916 A28 2.07686 -0.00000 0.00000 -0.00189 -0.00188 2.07498 A29 1.49412 0.00557 0.00000 0.07124 0.07130 1.56541 A30 2.05833 0.00075 0.00000 0.01789 0.01670 2.07504 A31 2.08754 -0.00044 0.00000 -0.00112 -0.00290 2.08464 A32 1.62065 0.00107 0.00000 -0.02174 -0.02151 1.59915 A33 2.08329 -0.00006 0.00000 0.01066 0.01019 2.09348 A34 1.65096 -0.00053 0.00000 -0.05091 -0.05088 1.60008 A35 1.74645 -0.00122 0.00000 -0.00588 -0.00585 1.74060 A36 2.02889 0.00059 0.00000 -0.00254 -0.00254 2.02636 A37 2.03331 -0.00028 0.00000 -0.00056 -0.00056 2.03275 A38 2.22098 -0.00031 0.00000 0.00310 0.00310 2.22408 A39 3.24057 0.00435 0.00000 0.06535 0.06545 3.30602 A40 3.11239 0.00060 0.00000 0.02761 0.02744 3.13983 D1 -0.40046 -0.00000 0.00000 -0.02014 -0.02014 -0.42059 D2 2.76905 -0.00005 0.00000 -0.02235 -0.02235 2.74670 D3 1.69177 -0.00004 0.00000 -0.02171 -0.02172 1.67006 D4 -1.42191 -0.00009 0.00000 -0.02393 -0.02393 -1.44584 D5 -2.50479 0.00014 0.00000 -0.01777 -0.01777 -2.52256 D6 0.66471 0.00010 0.00000 -0.01999 -0.01998 0.64473 D7 -3.09350 -0.00034 0.00000 -0.00864 -0.00863 -3.10213 D8 0.03899 -0.00009 0.00000 -0.00497 -0.00496 0.03403 D9 0.02132 -0.00028 0.00000 -0.00639 -0.00639 0.01493 D10 -3.12937 -0.00003 0.00000 -0.00272 -0.00272 -3.13209 D11 3.10175 0.00021 0.00000 0.01334 0.01336 3.11510 D12 -0.03932 0.00005 0.00000 0.00608 0.00608 -0.03324 D13 -0.01330 0.00018 0.00000 0.01132 0.01133 -0.00197 D14 3.12882 0.00002 0.00000 0.00405 0.00405 3.13287 D15 0.00269 0.00008 0.00000 -0.00994 -0.00994 -0.00724 D16 3.13014 0.00030 0.00000 0.00566 0.00563 3.13577 D17 -3.12981 -0.00017 0.00000 -0.01362 -0.01361 3.13977 D18 -0.00236 0.00005 0.00000 0.00197 0.00196 -0.00040 D19 3.09217 0.00069 0.00000 0.03119 0.03112 3.12328 D20 -0.03327 0.00022 0.00000 0.02022 0.02026 -0.01301 D21 -0.03551 0.00047 0.00000 0.01587 0.01579 -0.01972 D22 3.12224 0.00000 0.00000 0.00490 0.00493 3.12717 D23 1.18915 -0.00066 0.00000 -0.34894 -0.34798 0.84117 D24 0.66024 0.00017 0.00000 -0.32767 -0.32943 0.33082 D25 1.25407 -0.00081 0.00000 -0.31695 -0.31614 0.93792 D26 -1.96944 -0.00022 0.00000 -0.33756 -0.33661 -2.30605 D27 -2.49835 0.00061 0.00000 -0.31630 -0.31806 -2.81640 D28 -1.90452 -0.00036 0.00000 -0.30558 -0.30477 -2.20930 D29 0.04134 -0.00034 0.00000 -0.01552 -0.01549 0.02584 D30 -3.11965 -0.00006 0.00000 -0.00795 -0.00790 -3.12755 D31 -3.08455 -0.00073 0.00000 -0.02585 -0.02594 -3.11049 D32 0.03765 -0.00045 0.00000 -0.01828 -0.01835 0.01930 D33 2.24159 -0.00087 0.00000 0.06933 0.06803 2.30962 D34 -0.01897 0.00012 0.00000 -0.00012 -0.00013 -0.01910 D35 3.12209 0.00028 0.00000 0.00713 0.00713 3.12922 D36 -3.14071 -0.00017 0.00000 -0.00795 -0.00795 3.13452 D37 0.00035 -0.00002 0.00000 -0.00069 -0.00069 -0.00034 D38 1.56251 0.00033 0.00000 -0.02217 -0.02234 1.54017 D39 -1.57891 -0.00110 0.00000 -0.02276 -0.02292 -1.60184 D40 0.18066 0.00014 0.00000 -0.07933 -0.07936 0.10130 D41 -2.96076 -0.00129 0.00000 -0.07991 -0.07995 -3.04070 D42 2.96811 0.00111 0.00000 0.01096 0.01116 2.97927 D43 -0.17331 -0.00032 0.00000 0.01037 0.01057 -0.16273 D44 -1.54988 -0.00027 0.00000 -0.04978 -0.04978 -1.59966 D45 1.59189 -0.00170 0.00000 -0.05037 -0.05036 1.54152 Item Value Threshold Converged? Maximum Force 0.005569 0.000002 NO RMS Force 0.001155 0.000001 NO Maximum Displacement 0.738989 0.000006 NO RMS Displacement 0.261465 0.000004 NO Predicted change in Energy=-1.250192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008259 0.037392 0.042600 2 6 0 0.003016 0.016916 1.552674 3 6 0 1.190864 -0.018816 2.289389 4 6 0 1.195249 -0.084390 3.678579 5 6 0 -0.009456 -0.110122 4.429823 6 8 0 -0.023039 -0.191971 5.737824 7 6 0 -1.207434 -0.047910 3.669598 8 6 0 -1.192172 0.002183 2.280911 9 1 0 -2.137911 0.037127 1.746311 10 1 0 -2.152465 -0.051402 4.203650 11 1 0 2.138301 -0.115924 4.214365 12 1 0 2.140912 0.000155 1.761743 13 1 0 0.947539 0.438092 -0.345337 14 1 0 -0.112957 -0.966537 -0.380068 15 1 0 -0.805262 0.650392 -0.353791 16 6 0 1.356147 1.251391 6.647332 17 1 0 1.938696 0.377636 6.861275 18 1 0 1.386292 1.665456 5.656689 19 6 0 0.260686 1.675753 7.615291 20 8 0 0.182696 1.019110 8.685021 21 8 0 -0.461142 2.640039 7.256528 22 17 0 3.013405 2.602475 7.333768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.539641 1.398217 0.000000 4 C 3.826764 2.439499 1.390744 0.000000 5 C 4.389737 2.879979 2.455720 1.419980 0.000000 6 O 5.699926 4.190441 3.659952 2.395055 1.310630 7 C 3.826264 2.439418 2.767248 2.402977 1.420199 8 C 2.540139 1.399651 2.383144 2.767807 2.455454 9 H 2.740196 2.149761 3.373249 3.854658 3.428300 10 H 4.689450 3.417374 3.852701 3.388802 2.155711 11 H 4.686598 3.414921 2.147695 1.085084 2.158545 12 H 2.739534 2.148159 1.086904 2.139086 3.428541 13 H 1.092384 2.161471 2.685099 4.065249 4.900870 14 H 1.095999 2.171663 3.118353 4.354561 4.886635 15 H 1.093028 2.165459 3.379166 4.560917 4.908630 16 C 6.849312 5.413911 4.542291 3.259400 2.938696 17 H 7.094835 5.661999 4.649577 3.300869 3.153596 18 H 6.005627 4.634013 3.770102 2.647900 2.570212 19 C 7.752005 6.290744 5.665865 4.412393 3.661903 20 O 8.699749 7.204655 6.557270 5.225651 4.406676 21 O 7.683415 6.295250 5.871210 4.792480 3.969593 22 Cl 8.292869 7.012033 5.969805 4.887263 4.992872 6 7 8 9 10 6 O 0.000000 7 C 2.387699 0.000000 8 C 3.654425 1.389674 0.000000 9 H 4.522980 2.138235 1.086940 0.000000 10 H 2.628290 1.085498 2.149874 2.458976 0.000000 11 H 2.645393 3.390478 3.852823 4.939707 4.291265 12 H 4.530874 3.854042 3.373276 4.279010 4.939499 13 H 6.192241 4.582555 3.415488 3.749102 5.526564 14 H 6.167385 4.294362 3.030500 3.103106 5.099758 15 H 6.199131 4.103295 2.740717 2.561733 4.803930 16 C 2.193775 4.138481 5.207695 6.140267 4.469810 17 H 2.331308 4.501781 5.560849 6.549621 4.897412 18 H 2.332988 3.689386 4.561890 5.510219 4.193057 19 C 2.663414 4.549163 5.776439 6.548533 4.521687 20 O 3.192963 5.312764 6.628501 7.382086 5.165429 21 O 3.243251 4.544017 5.678861 6.320538 4.407323 22 Cl 4.424473 6.185966 7.069637 8.021019 6.597493 11 12 13 14 15 11 H 0.000000 12 H 2.455369 0.000000 13 H 4.745074 2.460836 0.000000 14 H 5.186570 3.256036 1.760352 0.000000 15 H 5.488155 3.684865 1.765631 1.759101 0.000000 16 C 2.898386 5.103962 7.051654 7.514107 7.351776 17 H 2.699922 5.117481 7.274703 7.645465 7.724046 18 H 2.412287 4.302706 6.141924 6.754077 6.477587 19 C 4.278066 6.372355 8.085491 8.428942 8.105176 20 O 5.009936 7.266681 9.081295 9.284720 9.100117 21 O 4.858724 6.628147 8.038737 8.452587 7.873632 22 Cl 4.229205 6.211342 8.241420 9.056227 8.802921 16 17 18 19 20 16 C 0.000000 17 H 1.071720 0.000000 18 H 1.074120 1.847880 0.000000 19 C 1.522190 2.251525 2.259031 0.000000 20 O 2.362862 2.611719 3.322229 1.257610 0.000000 21 O 2.366855 3.321734 2.631029 1.256819 2.254446 22 Cl 2.245691 2.515583 2.517558 2.918139 3.513666 21 22 21 O 0.000000 22 Cl 3.475609 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 -4.913018 0.818297 0.548823 2 6 0 -3.531020 0.328957 0.186337 3 6 0 -2.584284 1.174657 -0.399744 4 6 0 -1.325349 0.721513 -0.779101 5 6 0 -0.925981 -0.627155 -0.584313 6 8 0 0.248921 -1.074954 -0.954221 7 6 0 -1.888467 -1.468206 0.034736 8 6 0 -3.147146 -1.001000 0.393401 9 1 0 -3.851074 -1.689241 0.854105 10 1 0 -1.620820 -2.504543 0.215501 11 1 0 -0.619897 1.407749 -1.236075 12 1 0 -2.840017 2.217337 -0.569389 13 1 0 -4.923457 1.899959 0.701145 14 1 0 -5.644204 0.596309 -0.236864 15 1 0 -5.277998 0.348467 1.465753 16 6 0 1.861880 0.252363 -0.283967 17 1 0 1.923061 0.504831 -1.323727 18 1 0 1.086723 0.695681 0.312970 19 6 0 2.627049 -0.955123 0.239061 20 8 0 3.387920 -1.526627 -0.583157 21 8 0 2.428061 -1.267109 1.440169 22 17 0 3.306264 1.882773 0.262521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2755103 0.2982737 0.2627233 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 807.0847549019 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.12D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998877 0.047038 0.003952 -0.004001 Ang= 5.43 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. Inv3: Mode=1 IEnd= 11892243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1497 1384. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-11 for 1301 1284. Error on total polarization charges = 0.03110 SCF Done: E(RB3LYP) = -1034.73653982 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0034 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 0.12446405D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.01D+02 9.68D+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= 5.39D+01 1.24D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.36D-01 1.84D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.55D-03 1.43D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.46D-05 6.29D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.09D-08 3.34D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 8.51D-11 8.05D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.37D-13 5.11D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 2.79D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.46D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043285 0.000040764 -0.000000172 2 6 0.000255800 0.000000570 0.000061703 3 6 -0.000267503 -0.000299453 -0.000136035 4 6 0.000149146 0.000335905 -0.000382842 5 6 0.000578779 -0.000890392 -0.000491109 6 8 -0.000374661 0.000995485 -0.000567560 7 6 -0.000169793 -0.000454503 0.000306770 8 6 0.000081922 0.000079705 0.000215494 9 1 -0.000046229 0.000062940 0.000035462 10 1 -0.000135349 0.000001533 -0.000067470 11 1 -0.000002608 -0.000610204 -0.000723204 12 1 -0.000006375 -0.000065365 0.000013180 13 1 -0.000025887 0.000028861 -0.000027995 14 1 -0.000012137 0.000018065 -0.000032938 15 1 -0.000023749 0.000030715 -0.000017630 16 6 -0.000520078 0.000566562 0.000915857 17 1 0.000579355 -0.000552882 0.000116627 18 1 0.000065856 0.000290583 0.000494371 19 6 0.001209203 -0.000425371 0.000019717 20 8 -0.000373366 0.000605085 0.000015864 21 8 -0.000310151 0.000335723 0.000112618 22 17 -0.000608889 -0.000094323 0.000139293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209203 RMS 0.000386705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003131679 RMS 0.000623554 Search for a saddle point. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02256 0.00007 0.00142 0.00512 0.01311 Eigenvalues --- 0.01411 0.01477 0.01538 0.01750 0.01851 Eigenvalues --- 0.01907 0.02113 0.02175 0.02536 0.02750 Eigenvalues --- 0.02784 0.04293 0.04570 0.05489 0.05715 Eigenvalues --- 0.05818 0.06404 0.06631 0.08433 0.08844 Eigenvalues --- 0.10624 0.10767 0.11134 0.11776 0.11842 Eigenvalues --- 0.12584 0.13728 0.14551 0.17788 0.18788 Eigenvalues --- 0.19253 0.19586 0.20468 0.22083 0.22631 Eigenvalues --- 0.29798 0.30643 0.32042 0.32120 0.33042 Eigenvalues --- 0.33258 0.33466 0.34311 0.34453 0.34899 Eigenvalues --- 0.35145 0.35539 0.36075 0.38617 0.42812 Eigenvalues --- 0.43540 0.47307 0.50862 0.52429 0.72297 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.59983 -0.55979 -0.24812 0.23442 -0.22291 D42 A32 A34 R15 R14 1 0.20922 -0.16401 -0.16400 -0.13973 -0.13300 RFO step: Lambda0=9.651823508D-06 Lambda=-4.13123623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04773095 RMS(Int)= 0.00067521 Iteration 2 RMS(Cart)= 0.00095034 RMS(Int)= 0.00004819 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85390 0.00009 0.00000 0.00024 0.00024 2.85414 R2 2.06431 0.00000 0.00000 0.00003 0.00003 2.06433 R3 2.07114 -0.00001 0.00000 -0.00008 -0.00008 2.07106 R4 2.06552 0.00005 0.00000 0.00005 0.00005 2.06558 R5 2.64225 -0.00021 0.00000 -0.00090 -0.00090 2.64135 R6 2.64496 -0.00018 0.00000 0.00040 0.00040 2.64536 R7 2.62812 0.00022 0.00000 0.00076 0.00076 2.62889 R8 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05393 R9 2.68337 0.00087 0.00000 -0.00046 -0.00046 2.68291 R10 2.05051 -0.00034 0.00000 -0.00009 -0.00009 2.05042 R11 2.47673 0.00117 0.00000 0.00111 0.00111 2.47785 R12 2.68379 0.00004 0.00000 0.00043 0.00043 2.68422 R13 4.14563 0.00059 0.00000 -0.01506 -0.01504 4.13060 R14 4.40553 0.00031 0.00000 0.00195 0.00197 4.40751 R15 4.40871 0.00021 0.00000 0.00329 0.00328 4.41199 R16 2.62610 -0.00032 0.00000 -0.00078 -0.00078 2.62532 R17 2.05129 0.00008 0.00000 0.00011 0.00011 2.05140 R18 2.05402 0.00002 0.00000 0.00008 0.00008 2.05410 R19 2.02526 0.00058 0.00000 0.00219 0.00209 2.02735 R20 2.02979 0.00002 0.00000 -0.00000 0.00003 2.02982 R21 2.87652 -0.00014 0.00000 -0.00281 -0.00281 2.87371 R22 4.24374 -0.00047 0.00000 0.00911 0.00911 4.25285 R23 2.37654 -0.00027 0.00000 -0.00039 -0.00039 2.37615 R24 2.37504 0.00039 0.00000 0.00093 0.00093 2.37597 A1 1.94234 0.00004 0.00000 0.00008 0.00008 1.94241 A2 1.95283 0.00008 0.00000 0.00119 0.00119 1.95402 A3 1.94727 -0.00004 0.00000 -0.00092 -0.00092 1.94635 A4 1.86935 -0.00002 0.00000 0.00015 0.00015 1.86951 A5 1.88122 -0.00004 0.00000 -0.00053 -0.00053 1.88068 A6 1.86664 -0.00002 0.00000 0.00001 0.00001 1.86665 A7 2.12262 0.00026 0.00000 0.00080 0.00080 2.12342 A8 2.12158 -0.00017 0.00000 -0.00054 -0.00054 2.12104 A9 2.03872 -0.00010 0.00000 -0.00019 -0.00020 2.03851 A10 2.12962 0.00020 0.00000 0.00075 0.00074 2.13036 A11 2.07870 -0.00010 0.00000 0.00006 0.00006 2.07875 A12 2.07485 -0.00011 0.00000 -0.00079 -0.00079 2.07406 A13 2.12544 -0.00015 0.00000 -0.00080 -0.00082 2.12462 A14 2.09132 -0.00055 0.00000 -0.00231 -0.00232 2.08900 A15 2.06643 0.00070 0.00000 0.00313 0.00312 2.06955 A16 2.13876 0.00313 0.00000 0.00545 0.00546 2.14422 A17 2.01712 -0.00042 0.00000 0.00039 0.00038 2.01750 A18 2.12729 -0.00271 0.00000 -0.00584 -0.00583 2.12146 A19 1.94566 0.00229 0.00000 0.03396 0.03380 1.97947 A20 2.04536 0.00181 0.00000 0.04338 0.04329 2.08865 A21 1.47998 0.00231 0.00000 0.03071 0.03083 1.51081 A22 0.81470 -0.00004 0.00000 0.00002 -0.00001 0.81468 A23 2.12613 0.00034 0.00000 0.00016 0.00014 2.12627 A24 2.06108 -0.00005 0.00000 0.00082 0.00082 2.06190 A25 2.09591 -0.00029 0.00000 -0.00090 -0.00090 2.09501 A26 2.12903 0.00014 0.00000 -0.00000 -0.00001 2.12902 A27 2.07916 -0.00001 0.00000 0.00014 0.00014 2.07930 A28 2.07498 -0.00013 0.00000 -0.00015 -0.00014 2.07484 A29 1.56541 0.00069 0.00000 0.00246 0.00245 1.56786 A30 2.07504 -0.00045 0.00000 0.00027 0.00019 2.07523 A31 2.08464 0.00068 0.00000 0.00486 0.00473 2.08937 A32 1.59915 0.00038 0.00000 0.00103 0.00106 1.60021 A33 2.09348 -0.00014 0.00000 -0.00014 -0.00014 2.09334 A34 1.60008 0.00036 0.00000 -0.00367 -0.00370 1.59637 A35 1.74060 -0.00110 0.00000 -0.01633 -0.01632 1.72428 A36 2.02636 0.00078 0.00000 0.00221 0.00221 2.02857 A37 2.03275 -0.00009 0.00000 -0.00002 -0.00002 2.03273 A38 2.22408 -0.00069 0.00000 -0.00219 -0.00219 2.22189 A39 3.30602 -0.00040 0.00000 -0.01387 -0.01387 3.29214 A40 3.13983 0.00005 0.00000 0.00262 0.00261 3.14244 D1 -0.42059 -0.00005 0.00000 -0.00402 -0.00402 -0.42461 D2 2.74670 -0.00005 0.00000 -0.00688 -0.00688 2.73982 D3 1.67006 0.00001 0.00000 -0.00296 -0.00296 1.66709 D4 -1.44584 0.00001 0.00000 -0.00582 -0.00582 -1.45166 D5 -2.52256 0.00000 0.00000 -0.00277 -0.00277 -2.52533 D6 0.64473 0.00001 0.00000 -0.00562 -0.00562 0.63910 D7 -3.10213 -0.00023 0.00000 -0.01139 -0.01139 -3.11352 D8 0.03403 -0.00015 0.00000 -0.00850 -0.00850 0.02553 D9 0.01493 -0.00023 0.00000 -0.00867 -0.00867 0.00626 D10 -3.13209 -0.00015 0.00000 -0.00578 -0.00577 -3.13787 D11 3.11510 0.00010 0.00000 0.00677 0.00677 3.12188 D12 -0.03324 0.00006 0.00000 0.00522 0.00522 -0.02802 D13 -0.00197 0.00010 0.00000 0.00404 0.00403 0.00206 D14 3.13287 0.00006 0.00000 0.00248 0.00248 3.13535 D15 -0.00724 0.00009 0.00000 0.00262 0.00262 -0.00462 D16 3.13577 -0.00016 0.00000 -0.00447 -0.00445 3.13132 D17 3.13977 0.00001 0.00000 -0.00027 -0.00027 3.13950 D18 -0.00040 -0.00024 0.00000 -0.00735 -0.00735 -0.00774 D19 3.12328 0.00004 0.00000 0.00912 0.00912 3.13241 D20 -0.01301 0.00018 0.00000 0.00787 0.00787 -0.00515 D21 -0.01972 0.00029 0.00000 0.01611 0.01612 -0.00359 D22 3.12717 0.00043 0.00000 0.01486 0.01486 -3.14115 D23 0.84117 0.00062 0.00000 0.04218 0.04231 0.88348 D24 0.33082 -0.00008 0.00000 0.03432 0.03411 0.36492 D25 0.93792 0.00062 0.00000 0.02703 0.02711 0.96503 D26 -2.30605 0.00048 0.00000 0.04353 0.04366 -2.26238 D27 -2.81640 -0.00022 0.00000 0.03568 0.03546 -2.78094 D28 -2.20930 0.00048 0.00000 0.02838 0.02846 -2.18083 D29 0.02584 -0.00031 0.00000 -0.01246 -0.01246 0.01339 D30 -3.12755 -0.00010 0.00000 -0.00463 -0.00463 -3.13217 D31 -3.11049 -0.00019 0.00000 -0.01374 -0.01374 -3.12423 D32 0.01930 0.00001 0.00000 -0.00591 -0.00590 0.01340 D33 2.30962 -0.00017 0.00000 -0.03411 -0.03425 2.27536 D34 -0.01910 0.00018 0.00000 0.00681 0.00681 -0.01230 D35 3.12922 0.00021 0.00000 0.00836 0.00836 3.13758 D36 3.13452 -0.00004 0.00000 -0.00119 -0.00118 3.13334 D37 -0.00034 -0.00000 0.00000 0.00036 0.00037 0.00003 D38 1.54017 0.00006 0.00000 0.00820 0.00822 1.54839 D39 -1.60184 -0.00005 0.00000 0.00808 0.00810 -1.59374 D40 0.10130 -0.00003 0.00000 -0.00167 -0.00171 0.09959 D41 -3.04070 -0.00014 0.00000 -0.00179 -0.00183 -3.04254 D42 2.97927 0.00028 0.00000 0.01982 0.01982 2.99909 D43 -0.16273 0.00017 0.00000 0.01970 0.01970 -0.14304 D44 -1.59966 0.00001 0.00000 0.00558 0.00560 -1.59406 D45 1.54152 -0.00009 0.00000 0.00546 0.00548 1.54700 Item Value Threshold Converged? Maximum Force 0.003132 0.000002 NO RMS Force 0.000624 0.000001 NO Maximum Displacement 0.196746 0.000006 NO RMS Displacement 0.047613 0.000004 NO Predicted change in Energy=-2.050541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020050 0.044789 0.032355 2 6 0 0.000198 0.009246 1.542148 3 6 0 1.198656 -0.055388 2.258530 4 6 0 1.225866 -0.121566 3.647836 5 6 0 0.033746 -0.121609 4.418872 6 8 0 0.033380 -0.193315 5.728129 7 6 0 -1.175920 -0.043419 3.678462 8 6 0 -1.182942 0.012298 2.290337 9 1 0 -2.136767 0.067513 1.771970 10 1 0 -2.112330 -0.031510 4.227481 11 1 0 2.178169 -0.180145 4.164550 12 1 0 2.139971 -0.056440 1.715150 13 1 0 0.918080 0.436060 -0.367836 14 1 0 -0.163797 -0.952349 -0.399130 15 1 0 -0.830905 0.674379 -0.343011 16 6 0 1.359719 1.261396 6.678099 17 1 0 1.950514 0.398452 6.917361 18 1 0 1.427231 1.679311 5.690904 19 6 0 0.228867 1.680991 7.604191 20 8 0 0.122147 1.036325 8.678476 21 8 0 -0.493344 2.632288 7.211420 22 17 0 2.959734 2.649738 7.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510347 0.000000 3 C 2.539908 1.397742 0.000000 4 C 3.827751 2.439937 1.391148 0.000000 5 C 4.390001 2.879893 2.455296 1.419735 0.000000 6 O 5.700998 4.191010 3.662651 2.398914 1.311219 7 C 3.825952 2.439234 2.766760 2.403252 1.420426 8 C 2.540050 1.399862 2.382772 2.768227 2.455386 9 H 2.739939 2.150077 3.372965 3.855117 3.428262 10 H 4.688554 3.416935 3.852268 3.389344 2.156477 11 H 4.685914 3.414149 2.146607 1.085037 2.160245 12 H 2.740024 2.147760 1.086893 2.138950 3.427907 13 H 1.092398 2.161647 2.686641 4.065870 4.899552 14 H 1.095959 2.172584 3.118328 4.358818 4.893086 15 H 1.093056 2.164939 3.379304 4.559682 4.904768 16 C 6.895637 5.458403 4.614375 3.333616 2.962265 17 H 7.170182 5.731329 4.740883 3.389001 3.191694 18 H 6.065102 4.694435 3.852613 2.730904 2.608291 19 C 7.750601 6.292486 5.703648 4.460489 3.665201 20 O 8.703951 7.210890 6.600486 5.278849 4.415071 21 O 7.645792 6.266145 5.883672 4.820636 3.957284 22 Cl 8.396826 7.105682 6.102851 5.005084 5.035492 6 7 8 9 10 6 O 0.000000 7 C 2.384535 0.000000 8 C 3.652414 1.389261 0.000000 9 H 4.519819 2.137814 1.086984 0.000000 10 H 2.623394 1.085554 2.149002 2.457628 0.000000 11 H 2.654256 3.391885 3.853152 4.940086 4.293535 12 H 4.534365 3.853557 3.373028 4.278911 4.939079 13 H 6.191897 4.581185 3.414637 3.747890 5.524395 14 H 6.177241 4.298523 3.033551 3.105865 5.103945 15 H 6.193434 4.099576 2.738029 2.558654 4.798930 16 C 2.185819 4.138820 5.222818 6.141732 4.442101 17 H 2.332352 4.523307 5.601519 6.579547 4.891526 18 H 2.334724 3.714043 4.599543 5.536969 4.194879 19 C 2.659107 4.512025 5.745850 6.497257 4.451521 20 O 3.197568 5.277401 6.600016 7.330833 5.093576 21 O 3.234443 4.484095 5.617557 6.234302 4.315186 22 Cl 4.423771 6.204027 7.114426 8.046413 6.574313 11 12 13 14 15 11 H 0.000000 12 H 2.452819 0.000000 13 H 4.744476 2.464630 0.000000 14 H 5.187319 3.252719 1.760431 0.000000 15 H 5.486606 3.687306 1.765321 1.759098 0.000000 16 C 3.010952 5.193876 7.107842 7.570267 7.378307 17 H 2.822158 5.225498 7.358086 7.734728 7.779810 18 H 2.520167 4.396300 6.205903 6.822428 6.520522 19 C 4.369753 6.430536 8.098029 8.434560 8.080496 20 O 5.107108 7.331689 9.101076 9.297285 9.078907 21 O 4.932563 6.661276 8.016274 8.418948 7.811324 22 Cl 4.397019 6.383186 8.366477 9.173343 8.877684 16 17 18 19 20 16 C 0.000000 17 H 1.072827 0.000000 18 H 1.074134 1.848952 0.000000 19 C 1.520702 2.254043 2.257598 0.000000 20 O 2.362996 2.617505 3.322990 1.257406 0.000000 21 O 2.365929 3.323994 2.628449 1.257309 2.253482 22 Cl 2.250513 2.521459 2.518377 2.902372 3.492001 21 22 21 O 0.000000 22 Cl 3.460540 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 -4.936018 0.779152 0.591211 2 6 0 -3.552677 0.318887 0.196658 3 6 0 -2.637963 1.182588 -0.412439 4 6 0 -1.373609 0.758958 -0.808973 5 6 0 -0.937975 -0.577781 -0.611493 6 8 0 0.244599 -1.003153 -0.985489 7 6 0 -1.873109 -1.441070 0.019274 8 6 0 -3.135035 -1.001736 0.399504 9 1 0 -3.814171 -1.704369 0.875544 10 1 0 -1.579283 -2.470586 0.198696 11 1 0 -0.697406 1.459905 -1.287230 12 1 0 -2.922043 2.217448 -0.584776 13 1 0 -4.965184 1.860065 0.746484 14 1 0 -5.681023 0.543486 -0.177265 15 1 0 -5.269341 0.300494 1.515631 16 6 0 1.883311 0.267863 -0.294875 17 1 0 1.967075 0.530847 -1.331591 18 1 0 1.121939 0.737244 0.299902 19 6 0 2.608227 -0.960721 0.232012 20 8 0 3.369187 -1.547396 -0.579051 21 8 0 2.380808 -1.275674 1.427801 22 17 0 3.388928 1.834024 0.292544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942953 0.2938052 0.2608389 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 805.9754089434 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.007293 -0.000401 0.002028 Ang= -0.87 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. Inv3: Mode=1 IEnd= 11928108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1420 891. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1329 649. Error on total polarization charges = 0.03113 SCF Done: E(RB3LYP) = -1034.73675763 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 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 0.11213040D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.11D+02 1.03D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.11D+01 1.16D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.10D-01 1.80D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.26D-03 1.37D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.44D-05 7.43D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.16D-08 3.85D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 8.88D-11 8.86D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.54D-13 4.71D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.18D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 244.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012038 -0.000004947 0.000004806 2 6 -0.000008807 -0.000017579 -0.000001093 3 6 -0.000019138 -0.000007176 -0.000002531 4 6 0.000029619 -0.000075502 -0.000071365 5 6 -0.000043166 -0.000038884 -0.000013409 6 8 0.000237181 -0.000059759 -0.000046431 7 6 -0.000014736 0.000034477 0.000013466 8 6 -0.000003156 0.000006958 0.000001109 9 1 -0.000008404 0.000004857 0.000006120 10 1 0.000002580 0.000025745 0.000001634 11 1 -0.000025515 -0.000061205 -0.000101236 12 1 -0.000005925 -0.000018121 -0.000002830 13 1 -0.000010226 -0.000016711 -0.000000686 14 1 -0.000014806 -0.000013016 0.000005844 15 1 -0.000009239 -0.000011699 0.000000877 16 6 -0.000091665 0.000135109 0.000038308 17 1 0.000046248 -0.000040680 0.000013478 18 1 0.000009576 0.000014177 0.000093611 19 6 -0.000154537 -0.000055337 0.000064641 20 8 -0.000088860 0.000062025 -0.000020842 21 8 -0.000143002 0.000114941 0.000056533 22 17 0.000328015 0.000022326 -0.000040003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328015 RMS 0.000070465 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404903 RMS 0.000112653 Search for a saddle point. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02308 0.00003 0.00043 0.00558 0.01099 Eigenvalues --- 0.01443 0.01459 0.01576 0.01710 0.01770 Eigenvalues --- 0.01899 0.02129 0.02145 0.02508 0.02747 Eigenvalues --- 0.02796 0.04252 0.04662 0.05715 0.05810 Eigenvalues --- 0.05868 0.06124 0.06801 0.08481 0.08769 Eigenvalues --- 0.10615 0.11038 0.11170 0.11756 0.11838 Eigenvalues --- 0.12568 0.13708 0.14551 0.17705 0.18686 Eigenvalues --- 0.19256 0.19576 0.20612 0.21757 0.22556 Eigenvalues --- 0.29782 0.30216 0.31936 0.32095 0.33058 Eigenvalues --- 0.33369 0.33564 0.34299 0.34433 0.34893 Eigenvalues --- 0.35115 0.35524 0.35949 0.38557 0.42786 Eigenvalues --- 0.43538 0.47236 0.50810 0.52129 0.72349 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.60992 0.55451 0.24883 -0.23275 0.22245 D42 A32 A34 R14 R15 1 -0.20638 0.16467 0.16011 0.13903 0.12413 RFO step: Lambda0=7.235986671D-08 Lambda=-8.18140858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08643667 RMS(Int)= 0.00303277 Iteration 2 RMS(Cart)= 0.00473061 RMS(Int)= 0.00018787 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00018776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85414 -0.00000 0.00000 -0.00015 -0.00015 2.85399 R2 2.06433 -0.00000 0.00000 -0.00027 -0.00027 2.06406 R3 2.07106 0.00000 0.00000 -0.00014 -0.00014 2.07092 R4 2.06558 0.00000 0.00000 0.00021 0.00021 2.06579 R5 2.64135 -0.00001 0.00000 0.00010 0.00010 2.64145 R6 2.64536 -0.00004 0.00000 0.00022 0.00023 2.64558 R7 2.62889 0.00003 0.00000 -0.00019 -0.00019 2.62870 R8 2.05393 0.00000 0.00000 -0.00011 -0.00011 2.05382 R9 2.68291 0.00013 0.00000 -0.00118 -0.00118 2.68173 R10 2.05042 -0.00006 0.00000 0.00043 0.00043 2.05086 R11 2.47785 0.00019 0.00000 0.00112 0.00112 2.47896 R12 2.68422 0.00003 0.00000 -0.00078 -0.00078 2.68343 R13 4.13060 0.00008 0.00000 0.00118 0.00105 4.13165 R14 4.40751 -0.00004 0.00000 -0.01100 -0.01110 4.39640 R15 4.41199 0.00005 0.00000 -0.00549 -0.00556 4.40643 R16 2.62532 -0.00002 0.00000 0.00026 0.00026 2.62558 R17 2.05140 -0.00001 0.00000 -0.00005 -0.00005 2.05135 R18 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R19 2.02735 0.00008 0.00000 0.00010 0.00055 2.02790 R20 2.02982 -0.00004 0.00000 0.00015 0.00036 2.03018 R21 2.87371 0.00040 0.00000 0.00181 0.00181 2.87552 R22 4.25285 0.00023 0.00000 0.01453 0.01453 4.26738 R23 2.37615 -0.00003 0.00000 0.00014 0.00014 2.37630 R24 2.37597 0.00015 0.00000 0.00031 0.00031 2.37628 A1 1.94241 0.00000 0.00000 -0.00084 -0.00084 1.94157 A2 1.95402 -0.00000 0.00000 -0.00090 -0.00090 1.95312 A3 1.94635 -0.00000 0.00000 0.00121 0.00121 1.94756 A4 1.86951 0.00000 0.00000 0.00072 0.00072 1.87023 A5 1.88068 0.00000 0.00000 0.00030 0.00030 1.88098 A6 1.86665 -0.00000 0.00000 -0.00045 -0.00045 1.86620 A7 2.12342 0.00003 0.00000 -0.00033 -0.00033 2.12309 A8 2.12104 -0.00001 0.00000 -0.00070 -0.00070 2.12034 A9 2.03851 -0.00001 0.00000 0.00106 0.00105 2.03957 A10 2.13036 0.00003 0.00000 -0.00116 -0.00116 2.12920 A11 2.07875 -0.00002 0.00000 0.00002 0.00003 2.07878 A12 2.07406 -0.00001 0.00000 0.00113 0.00114 2.07520 A13 2.12462 -0.00001 0.00000 0.00015 0.00015 2.12477 A14 2.08900 -0.00008 0.00000 0.00253 0.00253 2.09153 A15 2.06955 0.00008 0.00000 -0.00269 -0.00269 2.06686 A16 2.14422 0.00040 0.00000 -0.00487 -0.00487 2.13935 A17 2.01750 -0.00009 0.00000 0.00123 0.00122 2.01873 A18 2.12146 -0.00031 0.00000 0.00364 0.00365 2.12510 A19 1.97947 0.00031 0.00000 -0.01370 -0.01378 1.96569 A20 2.08865 0.00030 0.00000 0.02114 0.02077 2.10943 A21 1.51081 0.00032 0.00000 -0.01947 -0.01855 1.49226 A22 0.81468 -0.00001 0.00000 0.00152 0.00169 0.81638 A23 2.12627 0.00007 0.00000 -0.00081 -0.00081 2.12546 A24 2.06190 -0.00003 0.00000 0.00055 0.00055 2.06245 A25 2.09501 -0.00004 0.00000 0.00025 0.00026 2.09527 A26 2.12902 0.00000 0.00000 -0.00052 -0.00052 2.12849 A27 2.07930 -0.00000 0.00000 -0.00007 -0.00007 2.07923 A28 2.07484 -0.00000 0.00000 0.00060 0.00060 2.07544 A29 1.56786 -0.00001 0.00000 0.01173 0.01177 1.57964 A30 2.07523 -0.00005 0.00000 -0.00059 -0.00051 2.07472 A31 2.08937 0.00006 0.00000 -0.00157 -0.00145 2.08792 A32 1.60021 -0.00019 0.00000 -0.00383 -0.00379 1.59642 A33 2.09334 -0.00003 0.00000 0.00262 0.00240 2.09574 A34 1.59637 -0.00010 0.00000 -0.00563 -0.00561 1.59076 A35 1.72428 0.00038 0.00000 0.00739 0.00738 1.73166 A36 2.02857 0.00005 0.00000 -0.00122 -0.00122 2.02735 A37 2.03273 0.00013 0.00000 0.00253 0.00253 2.03525 A38 2.22189 -0.00018 0.00000 -0.00131 -0.00131 2.22058 A39 3.29214 0.00036 0.00000 0.01912 0.01916 3.31130 A40 3.14244 -0.00009 0.00000 -0.00097 -0.00101 3.14144 D1 -0.42461 -0.00000 0.00000 0.05122 0.05121 -0.37340 D2 2.73982 -0.00000 0.00000 0.04983 0.04983 2.78965 D3 1.66709 -0.00000 0.00000 0.05094 0.05094 1.71803 D4 -1.45166 0.00000 0.00000 0.04956 0.04956 -1.40211 D5 -2.52533 -0.00000 0.00000 0.05059 0.05059 -2.47474 D6 0.63910 -0.00000 0.00000 0.04921 0.04921 0.68831 D7 -3.11352 -0.00000 0.00000 0.00129 0.00129 -3.11223 D8 0.02553 -0.00001 0.00000 0.00059 0.00059 0.02612 D9 0.00626 -0.00001 0.00000 0.00259 0.00259 0.00885 D10 -3.13787 -0.00001 0.00000 0.00189 0.00189 -3.13598 D11 3.12188 0.00000 0.00000 -0.00262 -0.00262 3.11925 D12 -0.02802 0.00000 0.00000 -0.00145 -0.00145 -0.02947 D13 0.00206 0.00000 0.00000 -0.00393 -0.00392 -0.00186 D14 3.13535 0.00000 0.00000 -0.00275 -0.00275 3.13260 D15 -0.00462 -0.00000 0.00000 0.00304 0.00304 -0.00158 D16 3.13132 -0.00003 0.00000 0.00187 0.00187 3.13319 D17 3.13950 0.00000 0.00000 0.00374 0.00374 -3.13994 D18 -0.00774 -0.00002 0.00000 0.00256 0.00256 -0.00518 D19 3.13241 -0.00001 0.00000 -0.00613 -0.00613 3.12627 D20 -0.00515 0.00002 0.00000 -0.00702 -0.00703 -0.01217 D21 -0.00359 0.00001 0.00000 -0.00499 -0.00499 -0.00858 D22 -3.14115 0.00004 0.00000 -0.00588 -0.00588 3.13615 D23 0.88348 0.00015 0.00000 0.14586 0.14539 1.02887 D24 0.36492 0.00004 0.00000 0.15273 0.15362 0.51854 D25 0.96503 0.00010 0.00000 0.11379 0.11338 1.07841 D26 -2.26238 0.00012 0.00000 0.14680 0.14633 -2.11606 D27 -2.78094 0.00001 0.00000 0.15367 0.15456 -2.62639 D28 -2.18083 0.00007 0.00000 0.11473 0.11431 -2.06652 D29 0.01339 -0.00002 0.00000 0.00570 0.00570 0.01909 D30 -3.13217 -0.00001 0.00000 0.00483 0.00483 -3.12734 D31 -3.12423 0.00001 0.00000 0.00484 0.00484 -3.11939 D32 0.01340 0.00002 0.00000 0.00397 0.00397 0.01737 D33 2.27536 -0.00013 0.00000 -0.06979 -0.06945 2.20591 D34 -0.01230 0.00001 0.00000 -0.00032 -0.00032 -0.01261 D35 3.13758 0.00001 0.00000 -0.00149 -0.00149 3.13610 D36 3.13334 -0.00000 0.00000 0.00057 0.00057 3.13391 D37 0.00003 -0.00000 0.00000 -0.00060 -0.00060 -0.00057 D38 1.54839 -0.00007 0.00000 0.01224 0.01220 1.56058 D39 -1.59374 -0.00004 0.00000 0.01420 0.01415 -1.57958 D40 0.09959 0.00003 0.00000 0.01276 0.01281 0.11239 D41 -3.04254 0.00006 0.00000 0.01471 0.01476 -3.02778 D42 2.99909 -0.00008 0.00000 0.01482 0.01483 3.01392 D43 -0.14304 -0.00005 0.00000 0.01678 0.01678 -0.12625 D44 -1.59406 0.00002 0.00000 0.01321 0.01320 -1.58085 D45 1.54700 0.00005 0.00000 0.01517 0.01516 1.56216 Item Value Threshold Converged? Maximum Force 0.000405 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.275763 0.000006 NO RMS Displacement 0.087403 0.000004 NO Predicted change in Energy=-4.658968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043260 0.078029 0.045729 2 6 0 0.009509 0.014661 1.553742 3 6 0 1.219634 -0.120513 2.240152 4 6 0 1.273859 -0.214096 3.626987 5 6 0 0.100529 -0.175533 4.424285 6 8 0 0.131242 -0.279205 5.731632 7 6 0 -1.120007 -0.020565 3.715266 8 6 0 -1.155312 0.063209 2.328845 9 1 0 -2.116219 0.176304 1.833469 10 1 0 -2.041880 0.027583 4.286404 11 1 0 2.232349 -0.326072 4.123536 12 1 0 2.147021 -0.156736 1.674601 13 1 0 0.919568 0.381067 -0.371583 14 1 0 -0.295757 -0.892724 -0.395684 15 1 0 -0.796274 0.790719 -0.300766 16 6 0 1.334470 1.285787 6.671462 17 1 0 1.970960 0.466245 6.944988 18 1 0 1.395365 1.679323 5.673669 19 6 0 0.165988 1.663276 7.570133 20 8 0 0.090641 1.053177 8.667113 21 8 0 -0.616420 2.546569 7.135541 22 17 0 2.854221 2.786538 7.404654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510266 0.000000 3 C 2.539649 1.397796 0.000000 4 C 3.826951 2.439110 1.391046 0.000000 5 C 4.388249 2.878276 2.454763 1.419110 0.000000 6 O 5.699786 4.189981 3.660630 2.395692 1.311810 7 C 3.825521 2.439105 2.767647 2.403298 1.420011 8 C 2.539586 1.399982 2.383693 2.768203 2.454589 9 H 2.739131 2.150139 3.373635 3.855094 3.427841 10 H 4.688321 3.416988 3.853123 3.389302 2.156429 11 H 4.687239 3.414815 2.148251 1.085266 2.158186 12 H 2.739648 2.147776 1.086833 2.139512 3.427717 13 H 1.092253 2.160865 2.676338 4.058116 4.897038 14 H 1.095884 2.171819 3.136934 4.371054 4.889121 15 H 1.093168 2.165815 3.369050 4.552181 4.905508 16 C 6.874385 5.437126 4.650525 3.394430 2.950911 17 H 7.197748 5.754715 4.800443 3.458026 3.203800 18 H 6.025570 4.654621 3.880635 2.790825 2.584193 19 C 7.692428 6.240142 5.718458 4.505585 3.644429 20 O 8.677391 7.189238 6.630083 5.329996 4.417173 21 O 7.529119 6.161073 5.869349 4.848131 3.908295 22 Cl 8.359736 7.071694 6.147755 5.076624 5.023871 6 7 8 9 10 6 O 0.000000 7 C 2.387101 0.000000 8 C 3.653961 1.389398 0.000000 9 H 4.522637 2.138307 1.086982 0.000000 10 H 2.627787 1.085527 2.149258 2.458563 0.000000 11 H 2.646284 3.390916 3.853402 4.940328 4.291927 12 H 4.531871 3.854390 3.373694 4.279179 4.939877 13 H 6.189236 4.585139 3.420303 3.757684 5.531000 14 H 6.172741 4.282518 3.012590 3.070184 5.081128 15 H 6.196358 4.109927 2.751914 2.583548 4.814150 16 C 2.186376 4.058338 5.152867 6.045196 4.321033 17 H 2.326476 4.496906 5.589704 6.551086 4.833568 18 H 2.331780 3.612763 4.506177 5.416403 4.058005 19 C 2.674794 4.398761 5.637122 6.350501 4.281711 20 O 3.223963 5.209547 6.534989 7.234489 4.978966 21 O 3.242678 4.306049 5.437078 5.998294 4.061380 22 Cl 4.428588 6.106217 7.018313 7.909279 6.427061 11 12 13 14 15 11 H 0.000000 12 H 2.456265 0.000000 13 H 4.735983 2.445965 0.000000 14 H 5.209200 3.285562 1.760721 0.000000 15 H 5.476699 3.669160 1.765487 1.758836 0.000000 16 C 3.145824 5.264004 7.113027 7.572853 7.307334 17 H 2.942224 5.309998 7.392218 7.801940 7.762978 18 H 2.669282 4.464151 6.201364 6.805319 6.425479 19 C 4.484014 6.480295 8.079776 8.378579 7.977365 20 O 5.208967 7.388356 9.101476 9.277399 9.015451 21 O 5.043781 6.690764 7.962761 8.285585 7.642907 22 Cl 4.565172 6.480470 8.366542 9.181753 8.756877 16 17 18 19 20 16 C 0.000000 17 H 1.073119 0.000000 18 H 1.074323 1.849087 0.000000 19 C 1.521662 2.254243 2.260132 0.000000 20 O 2.363015 2.616449 3.324917 1.257483 0.000000 21 O 2.368736 3.325446 2.633716 1.257474 2.252968 22 Cl 2.258199 2.524916 2.520018 2.918166 3.497959 21 22 21 O 0.000000 22 Cl 3.489319 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 -4.909044 0.730375 0.656065 2 6 0 -3.529102 0.299414 0.219102 3 6 0 -2.679452 1.160348 -0.481414 4 6 0 -1.420605 0.759950 -0.917298 5 6 0 -0.926917 -0.547837 -0.672680 6 8 0 0.250369 -0.948012 -1.090657 7 6 0 -1.793227 -1.406157 0.054798 8 6 0 -3.050788 -0.991157 0.475208 9 1 0 -3.677836 -1.688510 1.024788 10 1 0 -1.450489 -2.412022 0.276464 11 1 0 -0.792635 1.455026 -1.465318 12 1 0 -3.011991 2.172676 -0.695463 13 1 0 -4.987485 1.818808 0.702730 14 1 0 -5.684603 0.379685 -0.034215 15 1 0 -5.159854 0.335103 1.643926 16 6 0 1.882716 0.275675 -0.304355 17 1 0 2.006551 0.558653 -1.332058 18 1 0 1.104240 0.740872 0.271610 19 6 0 2.580620 -0.969704 0.222348 20 8 0 3.377189 -1.535460 -0.569272 21 8 0 2.297583 -1.320007 1.396408 22 17 0 3.372221 1.835418 0.365004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736633 0.2960146 0.2646210 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 806.4312579683 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.28D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.005706 0.000028 -0.002039 Ang= -0.69 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. Inv3: Mode=1 IEnd= 11856432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1545 1127. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1642 149. Error on total polarization charges = 0.03103 SCF Done: E(RB3LYP) = -1034.73678867 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0034 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 0.11594556D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.24D+02 1.15D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.80D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.82D-01 1.76D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.39D-03 1.31D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.57D-05 8.35D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.73D-08 4.11D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.10D-10 8.89D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.98D-13 4.96D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.87D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019204 -0.000015141 -0.000003088 2 6 -0.000045459 0.000017358 -0.000024455 3 6 0.000017247 -0.000016978 -0.000033227 4 6 -0.000014808 -0.000033618 -0.000009430 5 6 0.000160406 -0.000239736 -0.000054033 6 8 -0.000089285 0.000172314 0.000153995 7 6 0.000001849 -0.000040395 -0.000070182 8 6 -0.000005727 0.000025367 0.000033342 9 1 -0.000004127 -0.000026611 0.000016551 10 1 0.000047382 -0.000048027 -0.000000715 11 1 -0.000020329 -0.000001545 -0.000057646 12 1 -0.000007254 0.000012004 -0.000002279 13 1 -0.000019429 0.000014236 -0.000009094 14 1 -0.000004958 0.000001562 0.000011229 15 1 -0.000021948 0.000015576 0.000009607 16 6 -0.000033126 -0.000099621 -0.000160321 17 1 -0.000112804 0.000230201 -0.000014072 18 1 -0.000022342 0.000002949 0.000153222 19 6 -0.000066594 -0.000034493 -0.000148716 20 8 -0.000042804 -0.000127110 -0.000019829 21 8 0.000407415 0.000143200 0.000203269 22 17 -0.000104101 0.000048505 0.000025873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407415 RMS 0.000094396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000311181 RMS 0.000098872 Search for a saddle point. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.00007 0.00088 0.00262 0.00810 Eigenvalues --- 0.01406 0.01461 0.01586 0.01743 0.01852 Eigenvalues --- 0.01935 0.02122 0.02149 0.02467 0.02764 Eigenvalues --- 0.02789 0.04255 0.04529 0.05704 0.05720 Eigenvalues --- 0.05813 0.06101 0.07316 0.08343 0.08691 Eigenvalues --- 0.10463 0.10942 0.11747 0.11843 0.12201 Eigenvalues --- 0.12553 0.13763 0.14548 0.17650 0.18624 Eigenvalues --- 0.19274 0.19590 0.20519 0.21623 0.22600 Eigenvalues --- 0.29686 0.29892 0.31914 0.32122 0.33036 Eigenvalues --- 0.33400 0.33609 0.34317 0.34440 0.34905 Eigenvalues --- 0.35084 0.35490 0.35897 0.38510 0.42787 Eigenvalues --- 0.43529 0.47186 0.50712 0.52042 0.72220 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61539 -0.54498 -0.24324 0.23698 -0.22317 D42 A34 A32 R14 R15 1 0.21691 -0.16408 -0.16343 -0.13778 -0.12872 RFO step: Lambda0=3.660334799D-09 Lambda=-2.93612350D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01786839 RMS(Int)= 0.00015362 Iteration 2 RMS(Cart)= 0.00023657 RMS(Int)= 0.00001640 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85399 -0.00000 0.00000 0.00001 0.00001 2.85400 R2 2.06406 0.00000 0.00000 0.00009 0.00009 2.06415 R3 2.07092 -0.00001 0.00000 0.00003 0.00003 2.07095 R4 2.06579 0.00001 0.00000 -0.00007 -0.00007 2.06572 R5 2.64145 0.00004 0.00000 0.00008 0.00008 2.64153 R6 2.64558 -0.00005 0.00000 -0.00009 -0.00009 2.64549 R7 2.62870 0.00007 0.00000 0.00018 0.00018 2.62887 R8 2.05382 -0.00000 0.00000 0.00002 0.00002 2.05384 R9 2.68173 0.00005 0.00000 0.00021 0.00021 2.68194 R10 2.05086 -0.00004 0.00000 -0.00018 -0.00018 2.05067 R11 2.47896 0.00018 0.00000 -0.00007 -0.00007 2.47889 R12 2.68343 0.00000 0.00000 0.00022 0.00022 2.68365 R13 4.13165 0.00013 0.00000 0.00064 0.00063 4.13228 R14 4.39640 -0.00015 0.00000 0.00136 0.00135 4.39775 R15 4.40643 0.00011 0.00000 0.00407 0.00407 4.41049 R16 2.62558 -0.00006 0.00000 -0.00018 -0.00018 2.62540 R17 2.05135 -0.00004 0.00000 -0.00009 -0.00009 2.05126 R18 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R19 2.02790 -0.00023 0.00000 -0.00060 -0.00056 2.02735 R20 2.03018 -0.00012 0.00000 -0.00030 -0.00028 2.02989 R21 2.87552 -0.00019 0.00000 -0.00055 -0.00055 2.87497 R22 4.26738 -0.00004 0.00000 -0.00316 -0.00316 4.26422 R23 2.37630 0.00005 0.00000 -0.00004 -0.00004 2.37625 R24 2.37628 -0.00022 0.00000 -0.00021 -0.00021 2.37607 A1 1.94157 0.00001 0.00000 0.00035 0.00035 1.94192 A2 1.95312 -0.00001 0.00000 0.00026 0.00026 1.95338 A3 1.94756 -0.00002 0.00000 -0.00057 -0.00057 1.94699 A4 1.87023 0.00000 0.00000 -0.00022 -0.00022 1.87000 A5 1.88098 -0.00001 0.00000 -0.00009 -0.00009 1.88089 A6 1.86620 0.00001 0.00000 0.00026 0.00026 1.86646 A7 2.12309 0.00005 0.00000 0.00016 0.00016 2.12325 A8 2.12034 -0.00002 0.00000 0.00012 0.00012 2.12047 A9 2.03957 -0.00003 0.00000 -0.00029 -0.00029 2.03928 A10 2.12920 0.00001 0.00000 0.00034 0.00034 2.12954 A11 2.07878 -0.00000 0.00000 -0.00001 -0.00001 2.07877 A12 2.07520 -0.00001 0.00000 -0.00034 -0.00034 2.07487 A13 2.12477 0.00000 0.00000 -0.00003 -0.00004 2.12473 A14 2.09153 -0.00004 0.00000 -0.00064 -0.00064 2.09089 A15 2.06686 0.00003 0.00000 0.00068 0.00068 2.06755 A16 2.13935 0.00027 0.00000 0.00183 0.00183 2.14118 A17 2.01873 -0.00009 0.00000 -0.00048 -0.00048 2.01825 A18 2.12510 -0.00018 0.00000 -0.00135 -0.00135 2.12376 A19 1.96569 0.00024 0.00000 0.00620 0.00620 1.97189 A20 2.10943 0.00010 0.00000 -0.00402 -0.00406 2.10537 A21 1.49226 0.00029 0.00000 0.00758 0.00766 1.49992 A22 0.81638 -0.00006 0.00000 -0.00066 -0.00064 0.81573 A23 2.12546 0.00010 0.00000 0.00052 0.00052 2.12598 A24 2.06245 -0.00007 0.00000 -0.00055 -0.00055 2.06190 A25 2.09527 -0.00003 0.00000 0.00003 0.00003 2.09530 A26 2.12849 0.00000 0.00000 -0.00002 -0.00002 2.12848 A27 2.07923 0.00000 0.00000 0.00009 0.00009 2.07932 A28 2.07544 -0.00001 0.00000 -0.00007 -0.00007 2.07537 A29 1.57964 0.00023 0.00000 -0.00231 -0.00230 1.57733 A30 2.07472 0.00002 0.00000 0.00026 0.00026 2.07498 A31 2.08792 0.00001 0.00000 0.00079 0.00080 2.08871 A32 1.59642 0.00007 0.00000 0.00048 0.00049 1.59690 A33 2.09574 -0.00000 0.00000 -0.00102 -0.00104 2.09471 A34 1.59076 0.00009 0.00000 0.00181 0.00182 1.59258 A35 1.73166 -0.00031 0.00000 -0.00235 -0.00235 1.72931 A36 2.02735 0.00002 0.00000 0.00056 0.00056 2.02791 A37 2.03525 -0.00008 0.00000 -0.00110 -0.00110 2.03415 A38 2.22058 0.00007 0.00000 0.00055 0.00055 2.22113 A39 3.31130 -0.00008 0.00000 -0.00466 -0.00466 3.30664 A40 3.14144 -0.00007 0.00000 -0.00141 -0.00141 3.14003 D1 -0.37340 -0.00001 0.00000 -0.01847 -0.01847 -0.39187 D2 2.78965 -0.00001 0.00000 -0.01833 -0.01833 2.77132 D3 1.71803 -0.00000 0.00000 -0.01834 -0.01834 1.69969 D4 -1.40211 0.00000 0.00000 -0.01820 -0.01820 -1.42030 D5 -2.47474 -0.00000 0.00000 -0.01821 -0.01821 -2.49295 D6 0.68831 0.00000 0.00000 -0.01807 -0.01807 0.67024 D7 -3.11223 -0.00002 0.00000 -0.00103 -0.00103 -3.11326 D8 0.02612 -0.00000 0.00000 -0.00038 -0.00038 0.02575 D9 0.00885 -0.00002 0.00000 -0.00116 -0.00116 0.00769 D10 -3.13598 -0.00001 0.00000 -0.00050 -0.00051 -3.13648 D11 3.11925 0.00002 0.00000 0.00131 0.00131 3.12056 D12 -0.02947 0.00002 0.00000 0.00108 0.00108 -0.02839 D13 -0.00186 0.00002 0.00000 0.00144 0.00144 -0.00042 D14 3.13260 0.00002 0.00000 0.00121 0.00121 3.13381 D15 -0.00158 -0.00001 0.00000 -0.00117 -0.00117 -0.00275 D16 3.13319 0.00001 0.00000 0.00049 0.00049 3.13367 D17 -3.13994 -0.00002 0.00000 -0.00182 -0.00182 3.14142 D18 -0.00518 -0.00000 0.00000 -0.00017 -0.00017 -0.00534 D19 3.12627 0.00003 0.00000 0.00381 0.00381 3.13008 D20 -0.01217 0.00004 0.00000 0.00308 0.00308 -0.00909 D21 -0.00858 0.00001 0.00000 0.00218 0.00218 -0.00641 D22 3.13615 0.00002 0.00000 0.00145 0.00145 3.13761 D23 1.02887 -0.00004 0.00000 -0.02557 -0.02561 1.00327 D24 0.51854 -0.00007 0.00000 -0.02907 -0.02899 0.48955 D25 1.07841 0.00008 0.00000 -0.01621 -0.01625 1.06216 D26 -2.11606 -0.00005 0.00000 -0.02480 -0.02483 -2.14089 D27 -2.62639 -0.00008 0.00000 -0.02829 -0.02822 -2.65460 D28 -2.06652 0.00006 0.00000 -0.01544 -0.01548 -2.08200 D29 0.01909 -0.00004 0.00000 -0.00280 -0.00280 0.01629 D30 -3.12734 -0.00003 0.00000 -0.00187 -0.00187 -3.12921 D31 -3.11939 -0.00003 0.00000 -0.00353 -0.00353 -3.12291 D32 0.01737 -0.00002 0.00000 -0.00259 -0.00259 0.01478 D33 2.20591 0.00023 0.00000 0.01976 0.01979 2.22570 D34 -0.01261 0.00001 0.00000 0.00060 0.00060 -0.01202 D35 3.13610 0.00000 0.00000 0.00082 0.00083 3.13692 D36 3.13391 0.00001 0.00000 -0.00035 -0.00035 3.13355 D37 -0.00057 0.00000 0.00000 -0.00013 -0.00013 -0.00070 D38 1.56058 -0.00012 0.00000 -0.01122 -0.01122 1.54936 D39 -1.57958 -0.00027 0.00000 -0.01248 -0.01249 -1.59207 D40 0.11239 -0.00014 0.00000 -0.01045 -0.01045 0.10194 D41 -3.02778 -0.00029 0.00000 -0.01172 -0.01172 -3.03949 D42 3.01392 0.00003 0.00000 -0.01029 -0.01029 3.00362 D43 -0.12625 -0.00012 0.00000 -0.01156 -0.01156 -0.13781 D44 -1.58085 -0.00005 0.00000 -0.00981 -0.00981 -1.59066 D45 1.56216 -0.00020 0.00000 -0.01107 -0.01107 1.55109 Item Value Threshold Converged? Maximum Force 0.000311 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.057699 0.000006 NO RMS Displacement 0.017846 0.000004 NO Predicted change in Energy=-1.478332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039201 0.070133 0.041083 2 6 0 0.007723 0.011734 1.549498 3 6 0 1.215780 -0.113294 2.241535 4 6 0 1.265201 -0.201079 3.629024 5 6 0 0.088550 -0.165180 4.421740 6 8 0 0.112698 -0.259106 5.729924 7 6 0 -1.130067 -0.023029 3.706531 8 6 0 -1.160477 0.054733 2.319739 9 1 0 -2.120237 0.158764 1.820188 10 1 0 -2.054459 0.020877 4.273840 11 1 0 2.222699 -0.304717 4.129071 12 1 0 2.145800 -0.145453 1.680055 13 1 0 0.917664 0.396212 -0.372683 14 1 0 -0.265224 -0.907581 -0.399360 15 1 0 -0.808090 0.763172 -0.310265 16 6 0 1.338691 1.285816 6.674305 17 1 0 1.969181 0.458213 6.936048 18 1 0 1.397347 1.688830 5.680329 19 6 0 0.178540 1.665508 7.582296 20 8 0 0.095736 1.037957 8.668817 21 8 0 -0.589446 2.569272 7.164724 22 17 0 2.871815 2.765263 7.417735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510274 0.000000 3 C 2.539806 1.397837 0.000000 4 C 3.827315 2.439460 1.391141 0.000000 5 C 4.388832 2.878820 2.454920 1.419224 0.000000 6 O 5.700385 4.190506 3.661545 2.396960 1.311774 7 C 3.825464 2.438968 2.767193 2.403127 1.420126 8 C 2.539639 1.399933 2.383474 2.768318 2.454962 9 H 2.739303 2.150141 3.373508 3.855199 3.428082 10 H 4.688275 3.416829 3.852626 3.388982 2.156149 11 H 4.687041 3.414741 2.147864 1.085169 2.158638 12 H 2.739879 2.147818 1.086844 2.139398 3.427755 13 H 1.092301 2.161156 2.680038 4.060935 4.897865 14 H 1.095902 2.172024 3.130270 4.366832 4.890738 15 H 1.093132 2.165393 3.372822 4.554811 4.904862 16 C 6.883031 5.445954 4.649954 3.389690 2.956737 17 H 7.191992 5.749920 4.788808 3.444802 3.201115 18 H 6.040277 4.669847 3.886633 2.792323 2.595062 19 C 7.711194 6.257699 5.723960 4.504813 3.653577 20 O 8.682895 7.193440 6.624939 5.319997 4.414210 21 O 7.569328 6.199062 5.890058 4.859602 3.932031 22 Cl 8.375723 7.086688 6.149926 5.072941 5.030909 6 7 8 9 10 6 O 0.000000 7 C 2.386277 0.000000 8 C 3.653606 1.389304 0.000000 9 H 4.521797 2.138170 1.086973 0.000000 10 H 2.625860 1.085481 2.149154 2.458403 0.000000 11 H 2.648946 3.391007 3.853411 4.940329 4.291975 12 H 4.532975 3.853945 3.373535 4.279165 4.939388 13 H 6.190252 4.583552 3.418247 3.754185 5.528523 14 H 6.175068 4.288207 3.020103 3.082946 5.089420 15 H 6.194900 4.105658 2.746449 2.574076 4.808165 16 C 2.186710 4.076215 5.169493 6.066043 4.344626 17 H 2.327189 4.501856 5.591768 6.556296 4.844408 18 H 2.333932 3.635129 4.528389 5.441983 4.083533 19 C 2.672032 4.425513 5.664104 6.384084 4.317056 20 O 3.212437 5.220399 6.546418 7.251705 4.997360 21 O 3.248289 4.355616 5.488430 6.059532 4.122837 22 Cl 4.428120 6.128839 7.042437 7.940211 6.456307 11 12 13 14 15 11 H 0.000000 12 H 2.455394 0.000000 13 H 4.739220 2.452641 0.000000 14 H 5.201913 3.273811 1.760629 0.000000 15 H 5.480308 3.675926 1.765441 1.758994 0.000000 16 C 3.128815 5.257613 7.115385 7.577617 7.325711 17 H 2.919837 5.293493 7.384245 7.788848 7.766291 18 H 2.657412 4.463963 6.208052 6.816752 6.450427 19 C 4.470473 6.479671 8.089443 8.397889 8.005008 20 O 5.189993 7.378754 9.101434 9.281553 9.028638 21 O 5.038171 6.703200 7.987870 8.331205 7.693195 22 Cl 4.545486 6.474592 8.373871 9.189003 8.790452 16 17 18 19 20 16 C 0.000000 17 H 1.072825 0.000000 18 H 1.074174 1.848849 0.000000 19 C 1.521368 2.254238 2.259095 0.000000 20 O 2.363143 2.616942 3.323986 1.257460 0.000000 21 O 2.367590 3.324971 2.631721 1.257362 2.253152 22 Cl 2.256528 2.523738 2.520187 2.913807 3.500772 21 22 21 O 0.000000 22 Cl 3.476026 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 -4.918505 0.738214 0.644174 2 6 0 -3.537733 0.302299 0.214788 3 6 0 -2.677302 1.163253 -0.472502 4 6 0 -1.416850 0.759187 -0.900593 5 6 0 -0.931598 -0.552580 -0.659770 6 8 0 0.248318 -0.956996 -1.065969 7 6 0 -1.810150 -1.411642 0.052211 8 6 0 -3.069051 -0.992980 0.464590 9 1 0 -3.704832 -1.691209 1.002893 10 1 0 -1.474946 -2.421062 0.268951 11 1 0 -0.780976 1.455294 -1.437893 12 1 0 -3.002120 2.179078 -0.681840 13 1 0 -4.985841 1.826029 0.716607 14 1 0 -5.688883 0.413342 -0.064329 15 1 0 -5.186151 0.321802 1.618805 16 6 0 1.883834 0.275497 -0.299320 17 1 0 1.995365 0.557872 -1.328291 18 1 0 1.111096 0.739216 0.285223 19 6 0 2.589771 -0.967522 0.221369 20 8 0 3.370048 -1.539982 -0.581539 21 8 0 2.329306 -1.308148 1.403355 22 17 0 3.380083 1.834017 0.351965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784460 0.2949162 0.2634291 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 806.0646036829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001141 -0.000294 0.000334 Ang= 0.14 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. Inv3: Mode=1 IEnd= 11928108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1671 271. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1668 283. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680311 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0034 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 0.11433339D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.22D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.85D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.74D-01 1.79D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.28D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.50D-05 8.26D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.63D-08 4.11D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D-10 8.97D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.92D-13 4.84D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.80D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011872 -0.000005458 0.000001709 2 6 -0.000004441 -0.000006895 0.000003166 3 6 -0.000007200 -0.000000739 -0.000002716 4 6 0.000001287 0.000005162 -0.000001677 5 6 -0.000004326 0.000001721 0.000007054 6 8 0.000012945 -0.000009417 -0.000001299 7 6 0.000000803 -0.000002303 0.000008902 8 6 -0.000002429 -0.000003890 0.000006553 9 1 -0.000006620 -0.000007228 0.000008637 10 1 -0.000001145 -0.000003932 0.000005122 11 1 0.000004369 0.000004571 -0.000006669 12 1 -0.000005662 0.000001166 -0.000005869 13 1 -0.000014055 -0.000001613 -0.000002449 14 1 -0.000011214 -0.000004855 0.000003783 15 1 -0.000014955 -0.000006915 0.000002959 16 6 0.000009153 0.000003806 -0.000009478 17 1 0.000000564 0.000026156 0.000001879 18 1 0.000001192 -0.000002917 0.000005859 19 6 0.000020805 -0.000023221 -0.000015029 20 8 -0.000009450 0.000002941 -0.000017958 21 8 0.000020426 0.000024759 0.000018581 22 17 0.000021822 0.000009100 -0.000011058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026156 RMS 0.000009872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027993 RMS 0.000008336 Search for a saddle point. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02303 0.00007 0.00057 0.00479 0.00826 Eigenvalues --- 0.01401 0.01461 0.01592 0.01732 0.01780 Eigenvalues --- 0.01911 0.02116 0.02146 0.02465 0.02761 Eigenvalues --- 0.02787 0.04170 0.04600 0.05713 0.05739 Eigenvalues --- 0.05815 0.06065 0.07159 0.08426 0.08707 Eigenvalues --- 0.10450 0.10934 0.11679 0.11745 0.11843 Eigenvalues --- 0.12551 0.13751 0.14550 0.17642 0.18638 Eigenvalues --- 0.19271 0.19593 0.20540 0.21600 0.22710 Eigenvalues --- 0.29706 0.29890 0.31945 0.32116 0.33044 Eigenvalues --- 0.33405 0.33624 0.34312 0.34441 0.34904 Eigenvalues --- 0.35099 0.35511 0.35948 0.38520 0.42794 Eigenvalues --- 0.43519 0.47185 0.50806 0.52024 0.72323 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61581 -0.54818 -0.24394 0.23479 -0.22173 D42 A32 A34 R14 R15 1 0.21257 -0.16392 -0.16278 -0.13653 -0.12615 RFO step: Lambda0=5.535395111D-10 Lambda=-1.32604340D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01134307 RMS(Int)= 0.00009469 Iteration 2 RMS(Cart)= 0.00009915 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00000 0.00000 0.00000 0.00000 2.85401 R2 2.06415 0.00000 0.00000 0.00008 0.00008 2.06424 R3 2.07095 -0.00000 0.00000 0.00007 0.00007 2.07102 R4 2.06572 0.00000 0.00000 -0.00013 -0.00013 2.06559 R5 2.64153 -0.00000 0.00000 0.00011 0.00011 2.64164 R6 2.64549 -0.00000 0.00000 -0.00015 -0.00015 2.64534 R7 2.62887 0.00000 0.00000 -0.00015 -0.00015 2.62872 R8 2.05384 0.00000 0.00000 0.00002 0.00002 2.05386 R9 2.68194 0.00001 0.00000 0.00026 0.00026 2.68220 R10 2.05067 0.00000 0.00000 -0.00003 -0.00003 2.05064 R11 2.47889 -0.00001 0.00000 -0.00016 -0.00016 2.47873 R12 2.68365 -0.00000 0.00000 -0.00006 -0.00006 2.68359 R13 4.13228 0.00000 0.00000 0.00016 0.00016 4.13245 R14 4.39775 -0.00001 0.00000 0.00009 0.00009 4.39784 R15 4.41049 0.00001 0.00000 0.00099 0.00099 4.41148 R16 2.62540 -0.00001 0.00000 0.00014 0.00014 2.62554 R17 2.05126 0.00000 0.00000 0.00001 0.00001 2.05127 R18 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R19 2.02735 -0.00002 0.00000 -0.00002 -0.00002 2.02732 R20 2.02989 -0.00001 0.00000 0.00001 0.00001 2.02990 R21 2.87497 -0.00001 0.00000 0.00000 0.00000 2.87497 R22 4.26422 0.00001 0.00000 -0.00095 -0.00095 4.26327 R23 2.37625 -0.00001 0.00000 -0.00005 -0.00005 2.37620 R24 2.37607 0.00000 0.00000 0.00001 0.00001 2.37608 A1 1.94192 0.00000 0.00000 0.00033 0.00033 1.94224 A2 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A3 1.94699 -0.00000 0.00000 -0.00027 -0.00027 1.94672 A4 1.87000 0.00000 0.00000 -0.00032 -0.00032 1.86968 A5 1.88089 -0.00000 0.00000 0.00011 0.00011 1.88100 A6 1.86646 -0.00000 0.00000 0.00016 0.00016 1.86662 A7 2.12325 0.00001 0.00000 -0.00020 -0.00020 2.12305 A8 2.12047 -0.00001 0.00000 0.00026 0.00026 2.12072 A9 2.03928 0.00000 0.00000 -0.00007 -0.00007 2.03921 A10 2.12954 0.00000 0.00000 0.00005 0.00005 2.12959 A11 2.07877 -0.00000 0.00000 0.00003 0.00003 2.07880 A12 2.07487 0.00000 0.00000 -0.00008 -0.00008 2.07479 A13 2.12473 -0.00000 0.00000 0.00003 0.00003 2.12476 A14 2.09089 -0.00000 0.00000 -0.00018 -0.00018 2.09072 A15 2.06755 0.00000 0.00000 0.00015 0.00015 2.06770 A16 2.14118 0.00002 0.00000 0.00019 0.00019 2.14137 A17 2.01825 -0.00000 0.00000 -0.00009 -0.00009 2.01816 A18 2.12376 -0.00002 0.00000 -0.00010 -0.00010 2.12365 A19 1.97189 0.00001 0.00000 0.00247 0.00247 1.97436 A20 2.10537 0.00002 0.00000 0.00300 0.00300 2.10837 A21 1.49992 0.00001 0.00000 0.00245 0.00245 1.50236 A22 0.81573 -0.00000 0.00000 -0.00010 -0.00010 0.81563 A23 2.12598 0.00000 0.00000 -0.00001 -0.00001 2.12597 A24 2.06190 0.00000 0.00000 0.00008 0.00008 2.06197 A25 2.09530 -0.00000 0.00000 -0.00007 -0.00007 2.09523 A26 2.12848 0.00000 0.00000 0.00008 0.00008 2.12856 A27 2.07932 -0.00000 0.00000 -0.00004 -0.00004 2.07928 A28 2.07537 -0.00000 0.00000 -0.00004 -0.00004 2.07532 A29 1.57733 -0.00000 0.00000 -0.00100 -0.00100 1.57634 A30 2.07498 0.00001 0.00000 0.00002 0.00002 2.07500 A31 2.08871 0.00000 0.00000 0.00005 0.00005 2.08876 A32 1.59690 -0.00001 0.00000 -0.00006 -0.00006 1.59684 A33 2.09471 -0.00001 0.00000 -0.00021 -0.00021 2.09450 A34 1.59258 -0.00000 0.00000 0.00056 0.00056 1.59314 A35 1.72931 0.00002 0.00000 0.00009 0.00009 1.72939 A36 2.02791 0.00002 0.00000 0.00004 0.00004 2.02794 A37 2.03415 -0.00000 0.00000 -0.00006 -0.00006 2.03409 A38 2.22113 -0.00002 0.00000 0.00002 0.00002 2.22115 A39 3.30664 0.00001 0.00000 -0.00091 -0.00091 3.30573 A40 3.14003 -0.00001 0.00000 -0.00061 -0.00061 3.13942 D1 -0.39187 -0.00000 0.00000 -0.01995 -0.01995 -0.41182 D2 2.77132 -0.00000 0.00000 -0.01919 -0.01919 2.75214 D3 1.69969 -0.00000 0.00000 -0.02014 -0.02014 1.67955 D4 -1.42030 -0.00000 0.00000 -0.01938 -0.01938 -1.43968 D5 -2.49295 -0.00000 0.00000 -0.02013 -0.02013 -2.51308 D6 0.67024 -0.00000 0.00000 -0.01936 -0.01936 0.65087 D7 -3.11326 0.00000 0.00000 0.00117 0.00117 -3.11209 D8 0.02575 0.00000 0.00000 0.00099 0.00099 0.02674 D9 0.00769 0.00000 0.00000 0.00044 0.00044 0.00813 D10 -3.13648 0.00000 0.00000 0.00027 0.00027 -3.13622 D11 3.12056 0.00000 0.00000 -0.00101 -0.00101 3.11956 D12 -0.02839 0.00000 0.00000 -0.00094 -0.00094 -0.02933 D13 -0.00042 0.00000 0.00000 -0.00027 -0.00027 -0.00070 D14 3.13381 0.00000 0.00000 -0.00021 -0.00021 3.13360 D15 -0.00275 -0.00000 0.00000 -0.00006 -0.00006 -0.00281 D16 3.13367 -0.00000 0.00000 -0.00030 -0.00030 3.13337 D17 3.14142 -0.00000 0.00000 0.00012 0.00012 3.14153 D18 -0.00534 -0.00000 0.00000 -0.00012 -0.00012 -0.00547 D19 3.13008 -0.00000 0.00000 -0.00103 -0.00103 3.12905 D20 -0.00909 -0.00000 0.00000 -0.00048 -0.00048 -0.00957 D21 -0.00641 -0.00000 0.00000 -0.00079 -0.00079 -0.00720 D22 3.13761 -0.00000 0.00000 -0.00024 -0.00024 3.13737 D23 1.00327 -0.00001 0.00000 -0.01100 -0.01100 0.99227 D24 0.48955 -0.00000 0.00000 -0.01154 -0.01154 0.47801 D25 1.06216 -0.00001 0.00000 -0.01191 -0.01191 1.05025 D26 -2.14089 -0.00001 0.00000 -0.01159 -0.01159 -2.15248 D27 -2.65460 -0.00001 0.00000 -0.01212 -0.01213 -2.66673 D28 -2.08200 -0.00002 0.00000 -0.01250 -0.01250 -2.09449 D29 0.01629 0.00000 0.00000 0.00064 0.00064 0.01693 D30 -3.12921 -0.00000 0.00000 0.00030 0.00030 -3.12891 D31 -3.12291 0.00001 0.00000 0.00119 0.00119 -3.12172 D32 0.01478 0.00000 0.00000 0.00084 0.00084 0.01562 D33 2.22570 -0.00003 0.00000 -0.00207 -0.00207 2.22363 D34 -0.01202 -0.00000 0.00000 -0.00028 -0.00028 -0.01230 D35 3.13692 -0.00000 0.00000 -0.00035 -0.00035 3.13657 D36 3.13355 0.00000 0.00000 0.00007 0.00007 3.13362 D37 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D38 1.54936 -0.00002 0.00000 -0.00237 -0.00237 1.54699 D39 -1.59207 -0.00002 0.00000 -0.00255 -0.00255 -1.59462 D40 0.10194 -0.00001 0.00000 -0.00177 -0.00177 0.10017 D41 -3.03949 -0.00001 0.00000 -0.00195 -0.00195 -3.04144 D42 3.00362 -0.00001 0.00000 -0.00242 -0.00242 3.00120 D43 -0.13781 -0.00002 0.00000 -0.00260 -0.00260 -0.14041 D44 -1.59066 -0.00001 0.00000 -0.00176 -0.00176 -1.59242 D45 1.55109 -0.00001 0.00000 -0.00194 -0.00194 1.54915 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.045939 0.000006 NO RMS Displacement 0.011346 0.000004 NO Predicted change in Energy=-6.627142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039308 0.066644 0.039661 2 6 0 0.006006 0.012110 1.548271 3 6 0 1.213891 -0.106519 2.241854 4 6 0 1.262218 -0.192120 3.629436 5 6 0 0.084482 -0.160320 4.420960 6 8 0 0.107347 -0.253403 5.729143 7 6 0 -1.133873 -0.023975 3.704237 8 6 0 -1.163080 0.051491 2.317218 9 1 0 -2.122733 0.150721 1.816497 10 1 0 -2.059110 0.016952 4.270398 11 1 0 2.219690 -0.291026 4.130452 12 1 0 2.144688 -0.135464 1.681464 13 1 0 0.910241 0.414670 -0.373201 14 1 0 -0.240914 -0.917043 -0.399420 15 1 0 -0.823935 0.740407 -0.314158 16 6 0 1.342730 1.281506 6.677809 17 1 0 1.965620 0.448794 6.941489 18 1 0 1.408233 1.684471 5.684236 19 6 0 0.181764 1.669575 7.581205 20 8 0 0.088262 1.040513 8.665952 21 8 0 -0.576038 2.581174 7.162043 22 17 0 2.884044 2.747885 7.428630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510275 0.000000 3 C 2.539714 1.397897 0.000000 4 C 3.827193 2.439472 1.391059 0.000000 5 C 4.388920 2.878930 2.454987 1.419361 0.000000 6 O 5.700363 4.190520 3.661584 2.397135 1.311689 7 C 3.825624 2.439020 2.767196 2.403148 1.420095 8 C 2.539755 1.399854 2.383408 2.768272 2.454996 9 H 2.739503 2.150044 3.373449 3.855150 3.428086 10 H 4.688412 3.416827 3.852632 3.389066 2.156173 11 H 4.686744 3.414667 2.147668 1.085151 2.158841 12 H 2.739745 2.147901 1.086857 2.139289 3.427813 13 H 1.092346 2.161423 2.683721 4.063642 4.898620 14 H 1.095937 2.172049 3.122457 4.360802 4.890253 15 H 1.093062 2.165146 3.376865 4.557803 4.904883 16 C 6.888463 5.450721 4.649829 3.386833 2.958956 17 H 7.197291 5.754787 4.791663 3.446047 3.203555 18 H 6.047641 4.676456 3.885281 2.786597 2.598353 19 C 7.713179 6.258943 5.720879 4.499974 3.653098 20 O 8.682026 7.192062 6.622065 5.316395 4.411572 21 O 7.572269 6.201073 5.885218 4.852800 3.932635 22 Cl 8.386411 7.095505 6.151396 5.070289 5.034013 6 7 8 9 10 6 O 0.000000 7 C 2.386107 0.000000 8 C 3.653516 1.389378 0.000000 9 H 4.521656 2.138206 1.086969 0.000000 10 H 2.625750 1.085485 2.149181 2.458368 0.000000 11 H 2.649381 3.391071 3.853345 4.940260 4.292152 12 H 4.533031 3.853959 3.373494 4.279138 4.939406 13 H 6.191088 4.582174 3.415979 3.750118 5.526142 14 H 6.174220 4.293594 3.027965 3.097039 5.097587 15 H 6.194871 4.102175 2.741124 2.564039 4.802833 16 C 2.186798 4.084112 5.177526 6.076221 4.355139 17 H 2.327239 4.506680 5.597365 6.562699 4.849707 18 H 2.334454 3.647120 4.540384 5.457062 4.099027 19 C 2.670864 4.430563 5.668894 6.391360 4.325982 20 O 3.209272 5.219709 6.546025 7.252259 4.997977 21 O 3.248853 4.365135 5.496931 6.072416 4.139607 22 Cl 4.427870 6.139867 7.055231 7.956702 6.470486 11 12 13 14 15 11 H 0.000000 12 H 2.455070 0.000000 13 H 4.742948 2.459300 0.000000 14 H 5.192900 3.260681 1.760484 0.000000 15 H 5.484712 3.682714 1.765491 1.759069 0.000000 16 C 3.119446 5.254941 7.117247 7.578174 7.339947 17 H 2.917844 5.295402 7.390513 7.786093 7.778885 18 H 2.641078 4.458331 6.209102 6.818976 6.469510 19 C 4.461478 6.474425 8.085669 8.399978 8.013210 20 O 5.185242 7.375288 9.098001 9.280159 9.031308 21 O 5.025552 6.694716 7.980143 8.338199 7.703470 22 Cl 4.533687 6.472269 8.379043 9.191051 8.816452 16 17 18 19 20 16 C 0.000000 17 H 1.072812 0.000000 18 H 1.074178 1.848854 0.000000 19 C 1.521369 2.254259 2.258968 0.000000 20 O 2.363150 2.616940 3.323798 1.257433 0.000000 21 O 2.367550 3.325013 2.631601 1.257368 2.253147 22 Cl 2.256025 2.523218 2.520273 2.913477 3.501783 21 22 21 O 0.000000 22 Cl 3.474339 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 -4.921919 0.739699 0.639890 2 6 0 -3.540044 0.303755 0.214092 3 6 0 -2.674119 1.168256 -0.461871 4 6 0 -1.413046 0.764387 -0.888051 5 6 0 -0.932461 -0.550941 -0.656677 6 8 0 0.247486 -0.955658 -1.062213 7 6 0 -1.816299 -1.413437 0.044467 8 6 0 -3.075915 -0.994777 0.454907 9 1 0 -3.715933 -1.695819 0.984454 10 1 0 -1.484888 -2.425612 0.254100 11 1 0 -0.773131 1.463420 -1.416648 12 1 0 -2.995138 2.186798 -0.663805 13 1 0 -4.981679 1.825779 0.740288 14 1 0 -5.687037 0.440072 -0.085297 15 1 0 -5.203379 0.299855 1.600152 16 6 0 1.886304 0.275363 -0.300014 17 1 0 1.998090 0.554232 -1.329898 18 1 0 1.115212 0.743085 0.283521 19 6 0 2.588213 -0.968541 0.223999 20 8 0 3.364397 -1.547351 -0.578282 21 8 0 2.328971 -1.303332 1.407926 22 17 0 3.388045 1.830373 0.345249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2809071 0.2946385 0.2630674 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 805.9991618224 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000220 0.000054 0.000523 Ang= -0.07 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. Inv3: Mode=1 IEnd= 11976012. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1508 1157. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1533 1135. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680344 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0034 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 0.11243670D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.22D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.86D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.71D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.24D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.48D-05 8.26D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.61D-08 4.12D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.07D-10 8.93D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.89D-13 4.83D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.76D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011112 -0.000004181 0.000001911 2 6 -0.000005952 -0.000007280 0.000004573 3 6 -0.000007680 -0.000000775 -0.000002234 4 6 0.000002271 0.000002444 -0.000004865 5 6 0.000000551 0.000002073 -0.000005440 6 8 0.000009749 -0.000020723 0.000006645 7 6 0.000002927 0.000002063 0.000007439 8 6 -0.000003327 -0.000001398 0.000004349 9 1 -0.000006557 -0.000004051 0.000008373 10 1 -0.000000989 -0.000002089 0.000004706 11 1 0.000004390 0.000001131 -0.000009448 12 1 -0.000006211 0.000000064 -0.000005709 13 1 -0.000013844 -0.000001995 -0.000002932 14 1 -0.000012970 -0.000002585 0.000003876 15 1 -0.000014141 -0.000004188 0.000003354 16 6 0.000006122 0.000009574 -0.000003636 17 1 0.000000243 0.000009417 0.000002335 18 1 0.000005977 0.000002213 -0.000000090 19 6 0.000015728 -0.000011448 -0.000004963 20 8 0.000001746 0.000016915 -0.000003008 21 8 0.000000131 0.000007303 0.000011451 22 17 0.000032949 0.000007515 -0.000016688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032949 RMS 0.000008349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040726 RMS 0.000008126 Search for a saddle point. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02308 0.00007 0.00036 0.00305 0.00745 Eigenvalues --- 0.01403 0.01456 0.01571 0.01719 0.01763 Eigenvalues --- 0.01904 0.02109 0.02141 0.02458 0.02758 Eigenvalues --- 0.02787 0.04107 0.04585 0.05712 0.05734 Eigenvalues --- 0.05817 0.06045 0.07108 0.08354 0.08710 Eigenvalues --- 0.10453 0.10946 0.11605 0.11744 0.11842 Eigenvalues --- 0.12552 0.13731 0.14552 0.17623 0.18606 Eigenvalues --- 0.19269 0.19594 0.20542 0.21576 0.22553 Eigenvalues --- 0.29695 0.29863 0.31940 0.32107 0.33055 Eigenvalues --- 0.33387 0.33602 0.34310 0.34437 0.34902 Eigenvalues --- 0.35102 0.35519 0.35943 0.38505 0.42794 Eigenvalues --- 0.43514 0.47192 0.50782 0.52043 0.72315 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61658 -0.54843 -0.24357 0.23458 -0.22096 D42 A32 A34 R14 R15 1 0.21198 -0.16444 -0.16201 -0.13606 -0.12490 RFO step: Lambda0=1.258538065D-10 Lambda=-4.23507029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00476349 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85401 0.00000 0.00000 -0.00001 -0.00001 2.85400 R2 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06422 R3 2.07102 -0.00000 0.00000 -0.00001 -0.00001 2.07101 R4 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R5 2.64164 -0.00000 0.00000 -0.00001 -0.00001 2.64163 R6 2.64534 -0.00000 0.00000 0.00000 0.00000 2.64535 R7 2.62872 0.00000 0.00000 0.00002 0.00002 2.62874 R8 2.05386 0.00000 0.00000 -0.00000 -0.00000 2.05386 R9 2.68220 0.00001 0.00000 -0.00002 -0.00002 2.68218 R10 2.05064 0.00000 0.00000 0.00002 0.00002 2.05066 R11 2.47873 0.00001 0.00000 0.00008 0.00008 2.47882 R12 2.68359 0.00000 0.00000 -0.00002 -0.00002 2.68358 R13 4.13245 0.00002 0.00000 0.00031 0.00031 4.13276 R14 4.39784 -0.00001 0.00000 -0.00103 -0.00103 4.39681 R15 4.41148 -0.00000 0.00000 -0.00001 -0.00001 4.41147 R16 2.62554 -0.00000 0.00000 -0.00002 -0.00002 2.62553 R17 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05126 R18 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02732 -0.00000 0.00000 -0.00007 -0.00007 2.02725 R20 2.02990 -0.00001 0.00000 0.00000 0.00000 2.02991 R21 2.87497 0.00002 0.00000 0.00006 0.00006 2.87503 R22 4.26327 0.00002 0.00000 0.00095 0.00095 4.26422 R23 2.37620 -0.00001 0.00000 0.00001 0.00001 2.37621 R24 2.37608 0.00001 0.00000 -0.00001 -0.00001 2.37607 A1 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A2 1.95337 0.00000 0.00000 -0.00004 -0.00004 1.95333 A3 1.94672 -0.00000 0.00000 0.00002 0.00002 1.94675 A4 1.86968 0.00000 0.00000 0.00004 0.00004 1.86972 A5 1.88100 -0.00000 0.00000 0.00000 0.00000 1.88101 A6 1.86662 -0.00000 0.00000 -0.00002 -0.00002 1.86660 A7 2.12305 0.00000 0.00000 0.00003 0.00003 2.12307 A8 2.12072 -0.00000 0.00000 -0.00006 -0.00006 2.12067 A9 2.03921 0.00000 0.00000 0.00003 0.00003 2.03924 A10 2.12959 0.00000 0.00000 -0.00002 -0.00002 2.12957 A11 2.07880 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A12 2.07479 -0.00000 0.00000 0.00002 0.00002 2.07481 A13 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A14 2.09072 -0.00000 0.00000 -0.00001 -0.00001 2.09071 A15 2.06770 0.00001 0.00000 0.00002 0.00002 2.06771 A16 2.14137 0.00002 0.00000 -0.00009 -0.00009 2.14128 A17 2.01816 -0.00000 0.00000 0.00001 0.00001 2.01817 A18 2.12365 -0.00001 0.00000 0.00008 0.00008 2.12373 A19 1.97436 -0.00001 0.00000 0.00004 0.00004 1.97440 A20 2.10837 0.00001 0.00000 0.00400 0.00399 2.11236 A21 1.50236 -0.00001 0.00000 -0.00040 -0.00038 1.50198 A22 0.81563 0.00000 0.00000 0.00013 0.00014 0.81576 A23 2.12597 0.00000 0.00000 0.00001 0.00001 2.12599 A24 2.06197 0.00000 0.00000 0.00003 0.00003 2.06201 A25 2.09523 -0.00001 0.00000 -0.00004 -0.00004 2.09519 A26 2.12856 0.00000 0.00000 -0.00003 -0.00003 2.12853 A27 2.07928 -0.00000 0.00000 0.00001 0.00001 2.07929 A28 2.07532 -0.00000 0.00000 0.00002 0.00002 2.07534 A29 1.57634 0.00001 0.00000 0.00113 0.00113 1.57746 A30 2.07500 0.00001 0.00000 0.00019 0.00019 2.07519 A31 2.08876 -0.00001 0.00000 -0.00032 -0.00032 2.08844 A32 1.59684 -0.00001 0.00000 -0.00044 -0.00044 1.59640 A33 2.09450 -0.00000 0.00000 0.00020 0.00020 2.09470 A34 1.59314 -0.00001 0.00000 -0.00032 -0.00032 1.59282 A35 1.72939 0.00003 0.00000 0.00048 0.00048 1.72988 A36 2.02794 0.00002 0.00000 -0.00005 -0.00005 2.02790 A37 2.03409 0.00001 0.00000 0.00018 0.00018 2.03427 A38 2.22115 -0.00002 0.00000 -0.00014 -0.00014 2.22102 A39 3.30573 0.00004 0.00000 0.00161 0.00161 3.30734 A40 3.13942 -0.00000 0.00000 -0.00042 -0.00042 3.13899 D1 -0.41182 -0.00000 0.00000 0.00200 0.00200 -0.40982 D2 2.75214 -0.00000 0.00000 0.00194 0.00194 2.75408 D3 1.67955 0.00000 0.00000 0.00202 0.00202 1.68157 D4 -1.43968 -0.00000 0.00000 0.00196 0.00196 -1.43772 D5 -2.51308 0.00000 0.00000 0.00198 0.00198 -2.51111 D6 0.65087 -0.00000 0.00000 0.00192 0.00192 0.65279 D7 -3.11209 -0.00000 0.00000 0.00002 0.00002 -3.11207 D8 0.02674 -0.00000 0.00000 -0.00001 -0.00001 0.02673 D9 0.00813 -0.00000 0.00000 0.00007 0.00007 0.00821 D10 -3.13622 0.00000 0.00000 0.00004 0.00004 -3.13617 D11 3.11956 0.00000 0.00000 -0.00009 -0.00009 3.11947 D12 -0.02933 0.00000 0.00000 0.00001 0.00001 -0.02932 D13 -0.00070 0.00000 0.00000 -0.00014 -0.00014 -0.00084 D14 3.13360 0.00000 0.00000 -0.00004 -0.00004 3.13356 D15 -0.00281 -0.00000 0.00000 0.00013 0.00013 -0.00268 D16 3.13337 0.00000 0.00000 -0.00003 -0.00003 3.13334 D17 3.14153 -0.00000 0.00000 0.00015 0.00015 -3.14150 D18 -0.00547 -0.00000 0.00000 -0.00001 -0.00001 -0.00547 D19 3.12905 0.00000 0.00000 -0.00033 -0.00033 3.12873 D20 -0.00957 0.00000 0.00000 -0.00024 -0.00024 -0.00981 D21 -0.00720 0.00000 0.00000 -0.00017 -0.00017 -0.00737 D22 3.13737 -0.00000 0.00000 -0.00008 -0.00008 3.13728 D23 0.99227 -0.00000 0.00000 0.00588 0.00587 0.99814 D24 0.47801 0.00000 0.00000 0.00653 0.00654 0.48456 D25 1.05025 -0.00001 0.00000 0.00206 0.00205 1.05231 D26 -2.15248 0.00000 0.00000 0.00579 0.00578 -2.14670 D27 -2.66673 0.00001 0.00000 0.00644 0.00645 -2.66028 D28 -2.09449 -0.00001 0.00000 0.00197 0.00196 -2.09253 D29 0.01693 -0.00000 0.00000 0.00017 0.00017 0.01710 D30 -3.12891 -0.00000 0.00000 0.00004 0.00004 -3.12887 D31 -3.12172 -0.00000 0.00000 0.00025 0.00025 -3.12147 D32 0.01562 -0.00000 0.00000 0.00013 0.00013 0.01575 D33 2.22363 -0.00003 0.00000 -0.00830 -0.00830 2.21534 D34 -0.01230 -0.00000 0.00000 0.00002 0.00002 -0.01228 D35 3.13657 0.00000 0.00000 -0.00008 -0.00008 3.13649 D36 3.13362 -0.00000 0.00000 0.00015 0.00015 3.13377 D37 -0.00069 0.00000 0.00000 0.00005 0.00005 -0.00064 D38 1.54699 -0.00000 0.00000 -0.00143 -0.00143 1.54556 D39 -1.59462 -0.00000 0.00000 -0.00156 -0.00156 -1.59618 D40 0.10017 0.00000 0.00000 -0.00132 -0.00131 0.09886 D41 -3.04144 0.00000 0.00000 -0.00145 -0.00145 -3.04289 D42 3.00120 -0.00000 0.00000 -0.00097 -0.00097 3.00023 D43 -0.14041 -0.00000 0.00000 -0.00110 -0.00110 -0.14151 D44 -1.59242 0.00000 0.00000 -0.00101 -0.00101 -1.59343 D45 1.54915 -0.00000 0.00000 -0.00114 -0.00114 1.54801 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.018454 0.000006 NO RMS Displacement 0.004765 0.000004 NO Predicted change in Energy=-2.116905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041656 0.068953 0.040402 2 6 0 0.005969 0.012601 1.548870 3 6 0 1.214807 -0.107885 2.240453 4 6 0 1.265160 -0.195181 3.627867 5 6 0 0.088643 -0.163470 4.421187 6 8 0 0.113493 -0.258502 5.729238 7 6 0 -1.130663 -0.025077 3.706493 8 6 0 -1.161923 0.052154 2.319625 9 1 0 -2.122243 0.152844 1.820479 10 1 0 -2.055024 0.015901 4.274074 11 1 0 2.223318 -0.295534 4.127311 12 1 0 2.144713 -0.136980 1.678597 13 1 0 0.908204 0.414725 -0.373620 14 1 0 -0.246810 -0.913674 -0.399397 15 1 0 -0.824942 0.745332 -0.311408 16 6 0 1.342438 1.281090 6.679055 17 1 0 1.964485 0.449559 6.948245 18 1 0 1.412045 1.680932 5.684497 19 6 0 0.177667 1.671561 7.576551 20 8 0 0.079365 1.045002 8.662327 21 8 0 -0.578111 2.582466 7.152278 22 17 0 2.881289 2.750227 7.431052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.539723 1.397889 0.000000 4 C 3.827197 2.439460 1.391069 0.000000 5 C 4.388880 2.878896 2.454982 1.419350 0.000000 6 O 5.700363 4.190529 3.661584 2.397103 1.311734 7 C 3.825571 2.438993 2.767193 2.403141 1.420087 8 C 2.539712 1.399856 2.383427 2.768285 2.454989 9 H 2.739445 2.150053 3.373465 3.855162 3.428083 10 H 4.688330 3.416788 3.852627 3.389065 2.156183 11 H 4.686766 3.414666 2.147682 1.085164 2.158851 12 H 2.739763 2.147890 1.086855 2.139311 3.427816 13 H 1.092340 2.161412 2.683376 4.063410 4.898588 14 H 1.095932 2.172010 3.123208 4.361323 4.890129 15 H 1.093068 2.165165 3.376470 4.557519 4.904897 16 C 6.888882 5.451056 4.652604 3.390442 2.959176 17 H 7.203315 5.760206 4.799590 3.453933 3.206339 18 H 6.047109 4.675873 3.885899 2.787670 2.597915 19 C 7.707788 6.254164 5.719793 4.501052 3.651244 20 O 8.677839 7.188359 6.622601 5.318830 4.409961 21 O 7.562031 6.192216 5.880354 4.851231 3.929833 22 Cl 8.387762 7.096628 6.155346 5.074596 5.034659 6 7 8 9 10 6 O 0.000000 7 C 2.386191 0.000000 8 C 3.653581 1.389368 0.000000 9 H 4.521738 2.138208 1.086969 0.000000 10 H 2.625884 1.085482 2.149143 2.458332 0.000000 11 H 2.649320 3.391079 3.853371 4.940285 4.292172 12 H 4.533024 3.853955 3.373504 4.279141 4.939399 13 H 6.191096 4.582328 3.416205 3.750502 5.526377 14 H 6.174077 4.292916 3.027100 3.095571 5.096575 15 H 6.194977 4.102501 2.741603 2.564951 4.803313 16 C 2.186962 4.081473 5.175590 6.073114 4.350562 17 H 2.326693 4.507125 5.599686 6.563792 4.847237 18 H 2.334447 3.645316 4.538787 5.454987 4.096607 19 C 2.672420 4.423534 5.661471 6.381885 4.316535 20 O 3.209875 5.212439 6.538838 7.242506 4.987126 21 O 3.251840 4.356378 5.486151 6.059330 4.129478 22 Cl 4.428241 6.137623 7.053641 7.953632 6.466084 11 12 13 14 15 11 H 0.000000 12 H 2.455100 0.000000 13 H 4.742613 2.458644 0.000000 14 H 5.193719 3.262008 1.760501 0.000000 15 H 5.484297 3.682044 1.765494 1.759056 0.000000 16 C 3.126194 5.259196 7.118945 7.579391 7.338333 17 H 2.929134 5.305252 7.397747 7.793335 7.782734 18 H 2.643750 4.459691 6.209503 6.818911 6.467637 19 C 4.466700 6.475025 8.081989 8.395199 8.005187 20 O 5.192296 7.378023 9.095744 9.276725 9.024161 21 O 5.028052 6.691064 7.971661 8.328298 7.690422 22 Cl 4.541398 6.478367 8.382157 9.193754 8.814842 16 17 18 19 20 16 C 0.000000 17 H 1.072777 0.000000 18 H 1.074180 1.848927 0.000000 19 C 1.521400 2.254058 2.259125 0.000000 20 O 2.363146 2.616545 3.323840 1.257437 0.000000 21 O 2.367706 3.325014 2.632083 1.257361 2.253069 22 Cl 2.256530 2.523233 2.520422 2.914492 3.503514 21 22 21 O 0.000000 22 Cl 3.474666 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 -4.920321 0.736754 0.644971 2 6 0 -3.538779 0.303029 0.215853 3 6 0 -2.675604 1.169094 -0.461608 4 6 0 -1.414917 0.767197 -0.890819 5 6 0 -0.932051 -0.547612 -0.661313 6 8 0 0.247461 -0.950498 -1.070066 7 6 0 -1.813039 -1.411646 0.041505 8 6 0 -3.072278 -0.994952 0.455059 9 1 0 -3.710110 -1.697138 0.985725 10 1 0 -1.479798 -2.423485 0.249839 11 1 0 -0.777176 1.467393 -1.420530 12 1 0 -2.998529 2.187273 -0.662320 13 1 0 -4.981981 1.822838 0.744106 14 1 0 -5.686838 0.434595 -0.077675 15 1 0 -5.198221 0.297610 1.606596 16 6 0 1.887563 0.275378 -0.301889 17 1 0 2.004045 0.552662 -1.331645 18 1 0 1.115655 0.745900 0.278309 19 6 0 2.584499 -0.969734 0.225970 20 8 0 3.361101 -1.552034 -0.573382 21 8 0 2.321433 -1.301968 1.409766 22 17 0 3.390739 1.828429 0.346511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800203 0.2947241 0.2632530 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 806.0085443539 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000343 0.000016 0.000133 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11976012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1556 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1754 241. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680409 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0034 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 0.11326161D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.23D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.84D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.76D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.31D-03 1.33D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.47D-05 8.33D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.66D-08 4.16D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D-10 8.88D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.91D-13 4.78D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.89D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011650 -0.000002919 0.000001539 2 6 -0.000006538 -0.000002268 0.000001637 3 6 -0.000004557 -0.000000091 -0.000002732 4 6 0.000000123 0.000000804 -0.000003376 5 6 0.000002905 -0.000001322 -0.000001130 6 8 0.000004183 0.000000199 0.000010781 7 6 0.000000581 -0.000002157 0.000004025 8 6 -0.000004479 -0.000002123 0.000005165 9 1 -0.000006081 -0.000004113 0.000008156 10 1 0.000001855 -0.000002597 0.000007573 11 1 0.000002661 0.000002866 -0.000005464 12 1 -0.000006183 0.000000795 -0.000005293 13 1 -0.000013394 -0.000002087 -0.000001783 14 1 -0.000011883 -0.000003368 0.000002793 15 1 -0.000013568 -0.000003920 0.000003574 16 6 0.000009158 0.000003003 -0.000003995 17 1 0.000008952 0.000004585 -0.000005741 18 1 0.000004779 0.000001237 -0.000001583 19 6 0.000014879 -0.000001854 0.000001493 20 8 0.000012440 0.000005448 -0.000000516 21 8 0.000006324 0.000004597 -0.000006021 22 17 0.000009493 0.000005283 -0.000009103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014879 RMS 0.000005896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021308 RMS 0.000003545 Search for a saddle point. Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02307 0.00007 0.00030 0.00048 0.00730 Eigenvalues --- 0.01403 0.01454 0.01563 0.01724 0.01767 Eigenvalues --- 0.01903 0.02106 0.02140 0.02455 0.02758 Eigenvalues --- 0.02786 0.04090 0.04567 0.05710 0.05716 Eigenvalues --- 0.05815 0.06034 0.07117 0.08274 0.08705 Eigenvalues --- 0.10441 0.10946 0.11663 0.11743 0.11842 Eigenvalues --- 0.12551 0.13728 0.14551 0.17610 0.18577 Eigenvalues --- 0.19269 0.19594 0.20544 0.21551 0.22414 Eigenvalues --- 0.29649 0.29848 0.31943 0.32109 0.33052 Eigenvalues --- 0.33379 0.33591 0.34309 0.34435 0.34902 Eigenvalues --- 0.35100 0.35517 0.35940 0.38482 0.42788 Eigenvalues --- 0.43516 0.47188 0.50743 0.52033 0.72290 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61721 -0.54767 -0.24277 0.23518 -0.22077 D42 A32 A34 R14 R15 1 0.21317 -0.16460 -0.16207 -0.13555 -0.12520 RFO step: Lambda0=2.822443668D-12 Lambda=-8.66875881D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02063460 RMS(Int)= 0.00020421 Iteration 2 RMS(Cart)= 0.00028393 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00000 0.00000 -0.00002 -0.00002 2.85398 R2 2.06422 -0.00000 0.00000 0.00000 0.00000 2.06423 R3 2.07101 -0.00000 0.00000 0.00002 0.00002 2.07103 R4 2.06560 0.00000 0.00000 -0.00002 -0.00002 2.06558 R5 2.64163 0.00000 0.00000 -0.00002 -0.00002 2.64160 R6 2.64535 -0.00000 0.00000 -0.00001 -0.00001 2.64533 R7 2.62874 0.00000 0.00000 0.00003 0.00003 2.62877 R8 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R9 2.68218 0.00000 0.00000 0.00013 0.00013 2.68231 R10 2.05066 0.00000 0.00000 0.00003 0.00003 2.05069 R11 2.47882 0.00001 0.00000 -0.00007 -0.00007 2.47875 R12 2.68358 -0.00000 0.00000 0.00006 0.00006 2.68363 R13 4.13276 -0.00000 0.00000 0.00002 0.00000 4.13276 R14 4.39681 0.00000 0.00000 -0.00371 -0.00373 4.39309 R15 4.41147 0.00000 0.00000 0.00157 0.00156 4.41303 R16 2.62553 -0.00000 0.00000 -0.00006 -0.00006 2.62547 R17 2.05126 -0.00000 0.00000 -0.00001 -0.00001 2.05126 R18 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02725 0.00000 0.00000 -0.00006 0.00000 2.02726 R20 2.02991 -0.00000 0.00000 0.00009 0.00012 2.03003 R21 2.87503 -0.00000 0.00000 0.00034 0.00034 2.87537 R22 4.26422 0.00000 0.00000 0.00015 0.00015 4.26438 R23 2.37621 -0.00000 0.00000 0.00001 0.00001 2.37622 R24 2.37607 0.00001 0.00000 -0.00006 -0.00006 2.37601 A1 1.94224 0.00000 0.00000 0.00012 0.00012 1.94236 A2 1.95333 0.00000 0.00000 -0.00012 -0.00012 1.95321 A3 1.94675 -0.00000 0.00000 0.00000 0.00000 1.94675 A4 1.86972 0.00000 0.00000 -0.00005 -0.00005 1.86967 A5 1.88101 -0.00000 0.00000 0.00006 0.00006 1.88107 A6 1.86660 -0.00000 0.00000 -0.00001 -0.00001 1.86659 A7 2.12307 0.00000 0.00000 0.00004 0.00004 2.12311 A8 2.12067 -0.00000 0.00000 -0.00003 -0.00003 2.12063 A9 2.03924 -0.00000 0.00000 -0.00002 -0.00002 2.03923 A10 2.12957 0.00000 0.00000 0.00006 0.00006 2.12963 A11 2.07880 -0.00000 0.00000 -0.00001 -0.00001 2.07879 A12 2.07481 0.00000 0.00000 -0.00005 -0.00005 2.07476 A13 2.12475 -0.00000 0.00000 -0.00005 -0.00005 2.12470 A14 2.09071 -0.00000 0.00000 -0.00025 -0.00025 2.09046 A15 2.06771 0.00000 0.00000 0.00029 0.00029 2.06800 A16 2.14128 0.00001 0.00000 0.00031 0.00031 2.14159 A17 2.01817 -0.00000 0.00000 -0.00008 -0.00008 2.01808 A18 2.12373 -0.00001 0.00000 -0.00023 -0.00023 2.12351 A19 1.97440 -0.00001 0.00000 0.00512 0.00509 1.97949 A20 2.11236 0.00000 0.00000 0.01885 0.01878 2.13114 A21 1.50198 -0.00001 0.00000 0.00367 0.00384 1.50582 A22 0.81576 -0.00000 0.00000 0.00025 0.00028 0.81604 A23 2.12599 0.00000 0.00000 0.00008 0.00008 2.12607 A24 2.06201 -0.00000 0.00000 -0.00004 -0.00004 2.06197 A25 2.09519 -0.00000 0.00000 -0.00005 -0.00005 2.09514 A26 2.12853 0.00000 0.00000 -0.00002 -0.00002 2.12851 A27 2.07929 0.00000 0.00000 0.00002 0.00002 2.07932 A28 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A29 1.57746 -0.00000 0.00000 0.00117 0.00118 1.57864 A30 2.07519 0.00000 0.00000 0.00017 0.00018 2.07537 A31 2.08844 0.00000 0.00000 -0.00014 -0.00012 2.08832 A32 1.59640 -0.00000 0.00000 -0.00077 -0.00077 1.59563 A33 2.09470 -0.00001 0.00000 -0.00003 -0.00006 2.09464 A34 1.59282 0.00000 0.00000 0.00045 0.00046 1.59327 A35 1.72988 0.00000 0.00000 0.00032 0.00032 1.73020 A36 2.02790 0.00001 0.00000 0.00007 0.00007 2.02796 A37 2.03427 -0.00001 0.00000 0.00013 0.00013 2.03440 A38 2.22102 0.00000 0.00000 -0.00020 -0.00020 2.22082 A39 3.30734 -0.00000 0.00000 0.00149 0.00150 3.30884 A40 3.13899 -0.00000 0.00000 -0.00233 -0.00233 3.13667 D1 -0.40982 -0.00000 0.00000 -0.00274 -0.00274 -0.41256 D2 2.75408 -0.00000 0.00000 -0.00217 -0.00217 2.75190 D3 1.68157 0.00000 0.00000 -0.00280 -0.00280 1.67876 D4 -1.43772 -0.00000 0.00000 -0.00224 -0.00224 -1.43996 D5 -2.51111 0.00000 0.00000 -0.00290 -0.00290 -2.51400 D6 0.65279 -0.00000 0.00000 -0.00233 -0.00233 0.65046 D7 -3.11207 -0.00000 0.00000 0.00112 0.00112 -3.11095 D8 0.02673 -0.00000 0.00000 0.00070 0.00070 0.02744 D9 0.00821 -0.00000 0.00000 0.00058 0.00058 0.00879 D10 -3.13617 0.00000 0.00000 0.00016 0.00016 -3.13601 D11 3.11947 0.00000 0.00000 -0.00108 -0.00108 3.11839 D12 -0.02932 0.00000 0.00000 -0.00071 -0.00071 -0.03003 D13 -0.00084 0.00000 0.00000 -0.00054 -0.00054 -0.00138 D14 3.13356 0.00000 0.00000 -0.00018 -0.00018 3.13338 D15 -0.00268 -0.00000 0.00000 0.00020 0.00020 -0.00248 D16 3.13334 0.00000 0.00000 -0.00061 -0.00060 3.13273 D17 -3.14150 -0.00000 0.00000 0.00062 0.00062 -3.14088 D18 -0.00547 0.00000 0.00000 -0.00019 -0.00019 -0.00566 D19 3.12873 0.00000 0.00000 -0.00220 -0.00220 3.12652 D20 -0.00981 0.00000 0.00000 -0.00099 -0.00099 -0.01080 D21 -0.00737 0.00000 0.00000 -0.00140 -0.00140 -0.00877 D22 3.13728 -0.00000 0.00000 -0.00019 -0.00019 3.13709 D23 0.99814 -0.00000 0.00000 -0.00314 -0.00321 0.99493 D24 0.48456 0.00000 0.00000 -0.00217 -0.00205 0.48251 D25 1.05231 -0.00001 0.00000 -0.01747 -0.01752 1.03478 D26 -2.14670 0.00000 0.00000 -0.00442 -0.00449 -2.15119 D27 -2.66028 0.00000 0.00000 -0.00346 -0.00333 -2.66361 D28 -2.09253 -0.00001 0.00000 -0.01875 -0.01881 -2.11134 D29 0.01710 -0.00000 0.00000 0.00104 0.00104 0.01813 D30 -3.12887 -0.00000 0.00000 0.00025 0.00025 -3.12862 D31 -3.12147 -0.00000 0.00000 0.00223 0.00223 -3.11924 D32 0.01575 -0.00000 0.00000 0.00145 0.00145 0.01720 D33 2.21534 -0.00002 0.00000 -0.03157 -0.03153 2.18380 D34 -0.01228 -0.00000 0.00000 -0.00029 -0.00029 -0.01257 D35 3.13649 0.00000 0.00000 -0.00065 -0.00065 3.13584 D36 3.13377 -0.00000 0.00000 0.00051 0.00051 3.13428 D37 -0.00064 -0.00000 0.00000 0.00015 0.00015 -0.00049 D38 1.54556 -0.00000 0.00000 -0.00612 -0.00612 1.53944 D39 -1.59618 0.00000 0.00000 -0.00683 -0.00684 -1.60302 D40 0.09886 0.00000 0.00000 -0.00454 -0.00453 0.09433 D41 -3.04289 0.00000 0.00000 -0.00525 -0.00525 -3.04814 D42 3.00023 -0.00000 0.00000 -0.00451 -0.00451 2.99572 D43 -0.14151 0.00000 0.00000 -0.00523 -0.00523 -0.14674 D44 -1.59343 -0.00000 0.00000 -0.00379 -0.00379 -1.59722 D45 1.54801 0.00000 0.00000 -0.00451 -0.00451 1.54350 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.079616 0.000006 NO RMS Displacement 0.020633 0.000004 NO Predicted change in Energy=-4.334328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050116 0.071192 0.040594 2 6 0 0.002816 0.014464 1.548862 3 6 0 1.214681 -0.097848 2.236488 4 6 0 1.270126 -0.186763 3.623623 5 6 0 0.095831 -0.165358 4.420696 6 8 0 0.124951 -0.264480 5.728318 7 6 0 -1.126630 -0.034157 3.709987 8 6 0 -1.162861 0.044776 2.323366 9 1 0 -2.125478 0.139093 1.827410 10 1 0 -2.049495 -0.000910 4.280494 11 1 0 2.230705 -0.281127 4.119601 12 1 0 2.142990 -0.119479 1.671658 13 1 0 0.894966 0.426441 -0.376333 14 1 0 -0.246998 -0.913220 -0.399022 15 1 0 -0.841170 0.739959 -0.308346 16 6 0 1.349227 1.271880 6.689336 17 1 0 1.954666 0.435334 6.980010 18 1 0 1.445478 1.661252 5.692777 19 6 0 0.170050 1.685470 7.557494 20 8 0 0.037234 1.067281 8.644397 21 8 0 -0.561461 2.605499 7.111048 22 17 0 2.890712 2.727745 7.461716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510262 0.000000 3 C 2.539732 1.397877 0.000000 4 C 3.827229 2.439508 1.391088 0.000000 5 C 4.388912 2.878962 2.455025 1.419419 0.000000 6 O 5.700310 4.190535 3.661715 2.397333 1.311697 7 C 3.825497 2.438950 2.767128 2.403162 1.420118 8 C 2.539675 1.399850 2.383400 2.768339 2.455047 9 H 2.739425 2.150060 3.373448 3.855216 3.428124 10 H 4.688227 3.416729 3.852559 3.389086 2.156183 11 H 4.686638 3.414610 2.147559 1.085178 2.159108 12 H 2.739789 2.147874 1.086856 2.139296 3.427852 13 H 1.092342 2.161488 2.684014 4.064039 4.899013 14 H 1.095943 2.171925 3.122059 4.360170 4.889429 15 H 1.093058 2.165150 3.377074 4.558154 4.905243 16 C 6.899681 5.460623 4.660700 3.395952 2.963678 17 H 7.232375 5.786555 4.830410 3.481512 3.219656 18 H 6.059065 4.686707 3.885053 2.779803 2.603122 19 C 7.691434 6.238901 5.708291 4.493413 3.642880 20 O 8.661712 7.173300 6.618551 5.319851 4.400282 21 O 7.528314 6.161963 5.850138 4.828413 3.917612 22 Cl 8.413014 7.117843 6.172202 5.084448 5.042739 6 7 8 9 10 6 O 0.000000 7 C 2.386035 0.000000 8 C 3.653463 1.389338 0.000000 9 H 4.521547 2.138179 1.086968 0.000000 10 H 2.625620 1.085478 2.149083 2.458251 0.000000 11 H 2.649990 3.391236 3.853435 4.940350 4.292380 12 H 4.533210 3.853892 3.373478 4.279128 4.939334 13 H 6.191693 4.582250 3.415947 3.749951 5.526167 14 H 6.172804 4.293072 3.027864 3.097265 5.096978 15 H 6.195450 4.102163 2.740926 2.563580 4.802748 16 C 2.186963 4.088047 5.184406 6.082360 4.355896 17 H 2.324721 4.517506 5.617458 6.579104 4.848814 18 H 2.335272 3.663552 4.557341 5.478116 4.119729 19 C 2.673990 4.409286 5.644876 6.363536 4.302207 20 O 3.206992 5.188077 6.514689 7.211807 4.953697 21 O 3.258816 4.342168 5.462681 6.037064 4.125488 22 Cl 4.428037 6.151635 7.073360 7.975506 6.478533 11 12 13 14 15 11 H 0.000000 12 H 2.454842 0.000000 13 H 4.743234 2.459646 0.000000 14 H 5.191966 3.260335 1.760479 0.000000 15 H 5.485048 3.682969 1.765527 1.759053 0.000000 16 C 3.129277 5.267165 7.130554 7.587320 7.351757 17 H 2.961664 5.340588 7.432282 7.817675 7.812146 18 H 2.619981 4.452743 6.217871 6.826595 6.487759 19 C 4.464629 6.464781 8.065746 8.380529 7.986739 20 O 5.206083 7.379817 9.084049 9.262106 9.001685 21 O 5.007750 6.657817 7.932865 8.299484 7.655448 22 Cl 4.545180 6.495425 8.409163 9.213743 8.846022 16 17 18 19 20 16 C 0.000000 17 H 1.072779 0.000000 18 H 1.074246 1.849084 0.000000 19 C 1.521582 2.254147 2.259308 0.000000 20 O 2.363356 2.616503 3.323855 1.257440 0.000000 21 O 2.367934 3.325309 2.632661 1.257330 2.252934 22 Cl 2.256610 2.522572 2.520963 2.915049 3.506881 21 22 21 O 0.000000 22 Cl 3.472091 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 -4.920726 0.730346 0.654573 2 6 0 -3.538725 0.303760 0.219845 3 6 0 -2.673950 1.181532 -0.440263 4 6 0 -1.413270 0.786498 -0.875877 5 6 0 -0.932138 -0.533097 -0.671108 6 8 0 0.246236 -0.930513 -1.088295 7 6 0 -1.814427 -1.408967 0.015298 8 6 0 -3.073598 -0.998832 0.435461 9 1 0 -3.712613 -1.710203 0.952289 10 1 0 -1.482490 -2.424923 0.204811 11 1 0 -0.774701 1.495975 -1.392097 12 1 0 -2.995717 2.203585 -0.622277 13 1 0 -4.981328 1.814208 0.776149 14 1 0 -5.685790 0.444314 -0.076149 15 1 0 -5.201591 0.271566 1.606104 16 6 0 1.896052 0.275848 -0.310086 17 1 0 2.028249 0.540814 -1.341189 18 1 0 1.125178 0.764046 0.256855 19 6 0 2.567767 -0.974645 0.237888 20 8 0 3.340090 -1.579774 -0.548555 21 8 0 2.291162 -1.287695 1.423792 22 17 0 3.416411 1.812342 0.337975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832500 0.2945014 0.2632512 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 806.0237296955 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001465 0.000207 0.001539 Ang= -0.24 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. Inv3: Mode=1 IEnd= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 1635 1222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1746 240. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680736 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0034 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 0.11382367D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.24D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.79D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.85D-01 1.74D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.48D-03 1.31D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.53D-05 8.60D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.87D-08 4.31D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.12D-10 8.64D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.94D-13 4.96D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009391 0.000000170 0.000001304 2 6 -0.000002929 0.000000228 0.000006752 3 6 -0.000009367 -0.000000642 -0.000002407 4 6 0.000001362 0.000008833 -0.000009646 5 6 0.000003711 -0.000013310 -0.000019379 6 8 -0.000020766 -0.000038330 0.000030326 7 6 0.000007876 0.000001125 0.000006100 8 6 -0.000002145 -0.000004470 0.000002920 9 1 -0.000005245 -0.000000588 0.000006708 10 1 -0.000000201 -0.000003269 0.000000713 11 1 0.000007711 -0.000009810 0.000001239 12 1 -0.000005535 0.000003060 -0.000005530 13 1 -0.000011489 0.000001104 -0.000001775 14 1 -0.000010882 0.000001093 0.000000999 15 1 -0.000011722 0.000000677 0.000003168 16 6 0.000018595 0.000010995 -0.000005644 17 1 -0.000012843 0.000025276 -0.000009191 18 1 0.000017047 -0.000017281 0.000039690 19 6 0.000038412 -0.000057288 0.000006920 20 8 -0.000017228 0.000046577 0.000019393 21 8 -0.000019120 0.000044530 -0.000060883 22 17 0.000044149 0.000001320 -0.000011777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060883 RMS 0.000019066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224124 RMS 0.000037634 Search for a saddle point. Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02297 -0.01018 0.00007 0.00058 0.00708 Eigenvalues --- 0.01414 0.01447 0.01561 0.01736 0.01806 Eigenvalues --- 0.01905 0.02102 0.02136 0.02448 0.02750 Eigenvalues --- 0.02788 0.04042 0.04488 0.05672 0.05712 Eigenvalues --- 0.05814 0.06034 0.07127 0.08078 0.08697 Eigenvalues --- 0.10441 0.10974 0.11740 0.11840 0.12013 Eigenvalues --- 0.12553 0.13702 0.14549 0.17570 0.18493 Eigenvalues --- 0.19266 0.19593 0.20524 0.21440 0.22184 Eigenvalues --- 0.29574 0.29830 0.31933 0.32105 0.33048 Eigenvalues --- 0.33305 0.33530 0.34307 0.34428 0.34901 Eigenvalues --- 0.35100 0.35526 0.35907 0.38437 0.42766 Eigenvalues --- 0.43517 0.47188 0.50669 0.52040 0.72236 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61737 0.54458 0.23971 -0.23901 0.21895 D42 A32 A34 R14 R15 1 -0.21825 0.16482 0.16150 0.13236 0.12787 RFO step: Lambda0=1.167835852D-08 Lambda=-1.01825150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.16410224 RMS(Int)= 0.03658922 Iteration 2 RMS(Cart)= 0.13929923 RMS(Int)= 0.01284022 Iteration 3 RMS(Cart)= 0.03353044 RMS(Int)= 0.00769983 Iteration 4 RMS(Cart)= 0.00110833 RMS(Int)= 0.00768614 Iteration 5 RMS(Cart)= 0.00003730 RMS(Int)= 0.00768613 Iteration 6 RMS(Cart)= 0.00000177 RMS(Int)= 0.00768613 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.00768613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85398 0.00000 0.00000 -0.00013 -0.00013 2.85385 R2 2.06423 -0.00000 0.00000 -0.00032 -0.00032 2.06390 R3 2.07103 -0.00000 0.00000 -0.00002 -0.00002 2.07102 R4 2.06558 0.00001 0.00000 0.00026 0.00026 2.06584 R5 2.64160 0.00001 0.00000 -0.00034 -0.00034 2.64126 R6 2.64533 -0.00002 0.00000 0.00003 0.00003 2.64537 R7 2.62877 0.00003 0.00000 0.00402 0.00402 2.63279 R8 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R9 2.68231 0.00002 0.00000 -0.00069 -0.00069 2.68162 R10 2.05069 0.00001 0.00000 0.00103 0.00103 2.05172 R11 2.47875 0.00003 0.00000 0.00042 0.00042 2.47917 R12 2.68363 -0.00001 0.00000 0.00074 0.00074 2.68438 R13 4.13276 0.00003 0.00000 -0.00543 -0.01162 4.12114 R14 4.39309 0.00000 0.00000 -0.05402 -0.05813 4.33495 R15 4.41303 -0.00000 0.00000 0.03587 0.03401 4.44703 R16 2.62547 -0.00002 0.00000 -0.00426 -0.00426 2.62121 R17 2.05126 -0.00000 0.00000 -0.00041 -0.00041 2.05084 R18 2.05407 -0.00000 0.00000 -0.00012 -0.00012 2.05395 R19 2.02726 -0.00001 0.00000 0.00083 0.01807 2.04532 R20 2.03003 -0.00005 0.00000 -0.00144 0.00660 2.03663 R21 2.87537 0.00000 0.00000 0.00542 0.00542 2.88080 R22 4.26438 0.00002 0.00000 0.02318 0.02318 4.28756 R23 2.37622 0.00000 0.00000 -0.00049 -0.00049 2.37573 R24 2.37601 0.00007 0.00000 0.00362 0.00362 2.37963 A1 1.94236 0.00000 0.00000 0.00279 0.00279 1.94515 A2 1.95321 0.00001 0.00000 -0.00011 -0.00011 1.95309 A3 1.94675 -0.00001 0.00000 -0.00306 -0.00306 1.94369 A4 1.86967 0.00000 0.00000 0.00096 0.00096 1.87063 A5 1.88107 -0.00000 0.00000 0.00016 0.00016 1.88123 A6 1.86659 -0.00000 0.00000 -0.00071 -0.00072 1.86588 A7 2.12311 0.00003 0.00000 0.00569 0.00569 2.12881 A8 2.12063 -0.00003 0.00000 -0.00613 -0.00612 2.11451 A9 2.03923 -0.00000 0.00000 0.00044 0.00043 2.03965 A10 2.12963 0.00000 0.00000 0.00237 0.00236 2.13199 A11 2.07879 -0.00001 0.00000 -0.00158 -0.00157 2.07722 A12 2.07476 0.00000 0.00000 -0.00079 -0.00079 2.07397 A13 2.12470 -0.00002 0.00000 -0.00439 -0.00441 2.12030 A14 2.09046 0.00001 0.00000 -0.00185 -0.00185 2.08861 A15 2.06800 0.00001 0.00000 0.00628 0.00628 2.07428 A16 2.14159 0.00010 0.00000 0.01896 0.01896 2.16055 A17 2.01808 -0.00000 0.00000 0.00046 0.00045 2.01854 A18 2.12351 -0.00009 0.00000 -0.01943 -0.01943 2.10408 A19 1.97949 -0.00007 0.00000 0.05035 0.05180 2.03129 A20 2.13114 0.00002 0.00000 0.26953 0.24520 2.37635 A21 1.50582 -0.00007 0.00000 0.03546 0.08038 1.58619 A22 0.81604 -0.00001 0.00000 0.00158 0.00683 0.82287 A23 2.12607 0.00002 0.00000 0.00384 0.00383 2.12990 A24 2.06197 -0.00001 0.00000 -0.00526 -0.00526 2.05671 A25 2.09514 -0.00001 0.00000 0.00139 0.00138 2.09652 A26 2.12851 0.00000 0.00000 -0.00271 -0.00271 2.12580 A27 2.07932 0.00000 0.00000 0.00172 0.00172 2.08104 A28 2.07534 -0.00000 0.00000 0.00098 0.00098 2.07632 A29 1.57864 0.00001 0.00000 0.01902 0.02018 1.59882 A30 2.07537 0.00002 0.00000 0.00015 -0.00179 2.07359 A31 2.08832 0.00003 0.00000 0.01872 0.03084 2.11915 A32 1.59563 -0.00002 0.00000 -0.02162 -0.02164 1.57399 A33 2.09464 -0.00005 0.00000 -0.01536 -0.02597 2.06867 A34 1.59327 -0.00001 0.00000 0.00334 0.00510 1.59837 A35 1.73020 0.00004 0.00000 0.00329 0.00313 1.73333 A36 2.02796 0.00010 0.00000 0.01355 0.01354 2.04150 A37 2.03440 -0.00009 0.00000 -0.01240 -0.01241 2.02200 A38 2.22082 -0.00001 0.00000 -0.00116 -0.00117 2.21965 A39 3.30884 0.00005 0.00000 0.02231 0.02331 3.33215 A40 3.13667 -0.00000 0.00000 -0.03951 -0.03952 3.09715 D1 -0.41256 -0.00000 0.00000 -0.00906 -0.00906 -0.42162 D2 2.75190 -0.00001 0.00000 -0.00893 -0.00893 2.74297 D3 1.67876 0.00000 0.00000 -0.00599 -0.00600 1.67277 D4 -1.43996 -0.00000 0.00000 -0.00586 -0.00586 -1.44582 D5 -2.51400 0.00000 0.00000 -0.00909 -0.00909 -2.52309 D6 0.65046 -0.00000 0.00000 -0.00896 -0.00895 0.64151 D7 -3.11095 -0.00002 0.00000 0.00155 0.00156 -3.10940 D8 0.02744 -0.00000 0.00000 0.00129 0.00128 0.02872 D9 0.00879 -0.00001 0.00000 0.00134 0.00134 0.01013 D10 -3.13601 0.00000 0.00000 0.00107 0.00107 -3.13494 D11 3.11839 0.00003 0.00000 0.00689 0.00689 3.12528 D12 -0.03003 0.00001 0.00000 0.00510 0.00509 -0.02494 D13 -0.00138 0.00002 0.00000 0.00694 0.00694 0.00556 D14 3.13338 0.00000 0.00000 0.00515 0.00515 3.13853 D15 -0.00248 -0.00001 0.00000 -0.00975 -0.00975 -0.01223 D16 3.13273 0.00002 0.00000 -0.00197 -0.00199 3.13074 D17 -3.14088 -0.00002 0.00000 -0.00949 -0.00948 3.13283 D18 -0.00566 0.00000 0.00000 -0.00170 -0.00172 -0.00738 D19 3.12652 0.00005 0.00000 0.00737 0.00735 3.13387 D20 -0.01080 0.00002 0.00000 0.00939 0.00939 -0.00141 D21 -0.00877 0.00003 0.00000 -0.00029 -0.00032 -0.00909 D22 3.13709 -0.00000 0.00000 0.00173 0.00172 3.13882 D23 0.99493 -0.00003 0.00000 -0.00694 -0.02997 0.96496 D24 0.48251 0.00002 0.00000 0.02388 0.05104 0.53354 D25 1.03478 -0.00011 0.00000 -0.23521 -0.23933 0.79545 D26 -2.15119 0.00001 0.00000 -0.00903 -0.03206 -2.18325 D27 -2.66361 0.00006 0.00000 0.02180 0.04895 -2.61466 D28 -2.11134 -0.00007 0.00000 -0.23730 -0.24142 -2.35275 D29 0.01813 -0.00001 0.00000 -0.00115 -0.00116 0.01697 D30 -3.12862 -0.00000 0.00000 -0.00812 -0.00811 -3.13673 D31 -3.11924 -0.00005 0.00000 0.00075 0.00071 -3.11852 D32 0.01720 -0.00003 0.00000 -0.00622 -0.00624 0.01096 D33 2.18380 -0.00022 0.00000 -0.51730 -0.49420 1.68960 D34 -0.01257 -0.00001 0.00000 -0.00708 -0.00709 -0.01965 D35 3.13584 0.00001 0.00000 -0.00529 -0.00530 3.13054 D36 3.13428 -0.00002 0.00000 0.00004 0.00004 3.13432 D37 -0.00049 -0.00000 0.00000 0.00183 0.00183 0.00133 D38 1.53944 0.00001 0.00000 -0.05168 -0.05245 1.48699 D39 -1.60302 0.00001 0.00000 -0.06001 -0.06078 -1.66380 D40 0.09433 0.00002 0.00000 -0.03127 -0.02953 0.06479 D41 -3.04814 0.00002 0.00000 -0.03960 -0.03787 -3.08601 D42 2.99572 0.00001 0.00000 -0.01453 -0.01472 2.98100 D43 -0.14674 0.00001 0.00000 -0.02286 -0.02306 -0.16979 D44 -1.59722 0.00001 0.00000 -0.01217 -0.01293 -1.61016 D45 1.54350 0.00001 0.00000 -0.02050 -0.02127 1.52223 Item Value Threshold Converged? Maximum Force 0.000224 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 1.368365 0.000006 NO RMS Displacement 0.323890 0.000004 NO Predicted change in Energy=-2.459752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181533 0.160642 0.081399 2 6 0 -0.040517 0.044129 1.580472 3 6 0 1.208417 0.035495 2.207882 4 6 0 1.344474 -0.109581 3.586826 5 6 0 0.213266 -0.242432 4.433247 6 8 0 0.289050 -0.389724 5.734669 7 6 0 -1.048795 -0.215280 3.781854 8 6 0 -1.163738 -0.088146 2.405400 9 1 0 -2.154345 -0.083452 1.958142 10 1 0 -1.938407 -0.309432 4.396277 11 1 0 2.335180 -0.120841 4.030864 12 1 0 2.103876 0.142166 1.601237 13 1 0 0.690133 0.643783 -0.365380 14 1 0 -0.288722 -0.819720 -0.396590 15 1 0 -1.063926 0.745504 -0.191353 16 6 0 1.405087 1.137862 6.819511 17 1 0 1.724674 0.278353 7.394459 18 1 0 1.882219 1.336637 5.873807 19 6 0 0.124754 1.891316 7.161575 20 8 0 -0.503379 1.513765 8.183051 21 8 0 -0.179937 2.836198 6.386940 22 17 0 2.902395 2.439802 7.919889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510193 0.000000 3 C 2.543531 1.397695 0.000000 4 C 3.832719 2.442802 1.393214 0.000000 5 C 4.388270 2.878341 2.453531 1.419052 0.000000 6 O 5.699458 4.189773 3.669370 2.409488 1.311922 7 C 3.819271 2.435159 2.763201 2.403527 1.420510 8 C 2.535272 1.399867 2.383573 2.772608 2.456035 9 H 2.733814 2.151089 3.374120 3.859408 3.428849 10 H 4.682494 3.414052 3.848447 3.387101 2.153033 11 H 4.691626 3.416954 2.148790 1.085724 2.163149 12 H 2.744694 2.146734 1.086851 2.140708 3.426748 13 H 1.092171 2.163279 2.694496 4.076230 4.903020 14 H 1.095935 2.171777 3.123474 4.363396 4.890049 15 H 1.093195 2.163021 3.379939 4.561381 4.898384 16 C 6.991028 5.543785 4.745631 3.465551 3.003316 17 H 7.558329 6.080560 5.217862 3.846182 3.365167 18 H 6.260514 4.878547 3.947909 2.758804 2.711840 19 C 7.295062 5.881166 5.399765 4.274358 3.464749 20 O 8.220176 6.779979 6.388910 5.212974 4.202242 21 O 6.849705 5.560326 5.218811 4.340747 3.667355 22 Cl 8.726231 7.388382 6.424740 5.263261 5.155819 6 7 8 9 10 6 O 0.000000 7 C 2.373552 0.000000 8 C 3.644939 1.387083 0.000000 9 H 4.508452 2.136713 1.086906 0.000000 10 H 2.599866 1.085260 2.147713 2.458088 0.000000 11 H 2.676173 3.394438 3.858190 4.945039 4.293325 12 H 4.545522 3.849960 3.372985 4.279105 4.935204 13 H 6.199968 4.578363 3.413177 3.744153 5.521885 14 H 6.173415 4.289808 3.025227 3.093122 5.094451 15 H 6.183610 4.087751 2.729114 2.548826 4.787897 16 C 2.180812 4.132783 5.252270 6.147689 4.375577 17 H 2.293959 4.581127 5.776501 6.688142 4.769984 18 H 2.353268 3.921168 4.830912 5.800253 4.414728 19 C 2.695588 4.151804 5.310337 6.014126 4.092284 20 O 3.200904 4.760001 6.031869 6.635230 4.441059 21 O 3.324452 4.105229 5.037094 5.660115 4.117031 22 Cl 4.428429 6.307512 7.302983 8.214613 6.588436 11 12 13 14 15 11 H 0.000000 12 H 2.454743 0.000000 13 H 4.755817 2.473433 0.000000 14 H 5.193808 3.262064 1.760958 0.000000 15 H 5.489225 3.689495 1.765604 1.758690 0.000000 16 C 3.197805 5.358181 7.237260 7.666370 7.443265 17 H 3.441779 5.807217 7.837022 8.121575 8.095621 18 H 2.392876 4.441931 6.389724 6.977159 6.768706 19 C 4.328522 6.155795 7.650558 8.040307 7.536007 20 O 5.288668 7.211057 8.675080 8.893901 8.428231 21 O 4.541034 5.947821 7.152450 7.706741 6.958907 22 Cl 4.690751 6.770682 8.761591 9.485333 9.186654 16 17 18 19 20 16 C 0.000000 17 H 1.082339 0.000000 18 H 1.077740 1.859347 0.000000 19 C 1.524451 2.283775 2.248265 0.000000 20 O 2.375455 2.666898 3.324915 1.257183 0.000000 21 O 2.362999 3.344430 2.600861 1.259245 2.253765 22 Cl 2.268879 2.516936 2.538540 2.931069 3.539223 21 22 21 O 0.000000 22 Cl 3.465232 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 -4.860394 0.641896 0.810957 2 6 0 -3.491168 0.317451 0.262655 3 6 0 -2.607456 1.314815 -0.159095 4 6 0 -1.358408 1.018288 -0.700386 5 6 0 -0.909744 -0.320811 -0.839034 6 8 0 0.252615 -0.651712 -1.349490 7 6 0 -1.812791 -1.321496 -0.390723 8 6 0 -3.059977 -1.007620 0.128902 9 1 0 -3.715514 -1.813900 0.447566 10 1 0 -1.503515 -2.358255 -0.475979 11 1 0 -0.707877 1.824909 -1.024371 12 1 0 -2.904177 2.356163 -0.065311 13 1 0 -4.897248 1.653860 1.220112 14 1 0 -5.635870 0.576285 0.039332 15 1 0 -5.144904 -0.050864 1.607333 16 6 0 2.009519 0.249725 -0.423941 17 1 0 2.342228 0.289045 -1.453123 18 1 0 1.327256 1.004976 -0.069489 19 6 0 2.241221 -0.985072 0.439508 20 8 0 2.898171 -1.925427 -0.074942 21 8 0 1.756749 -0.941669 1.601016 22 17 0 3.804384 1.483836 0.211071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3496773 0.2943957 0.2698470 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 809.0171139793 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.13D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999563 -0.013680 0.005510 0.025605 Ang= -3.39 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. Inv3: Mode=1 IEnd= 12036027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1580 179. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-14 for 1413 1400. Error on total polarization charges = 0.03095 SCF Done: E(RB3LYP) = -1034.73629512 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0034 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 0.12775060D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.48D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.60D+01 1.05D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.21D+00 1.87D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D-02 1.16D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 5.13D-05 8.00D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.42D-07 3.90D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.53D-10 1.38D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.33D-13 6.53D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.97D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 248.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171564 0.000004011 -0.000025597 2 6 -0.000161814 0.000011565 -0.000126478 3 6 0.000205158 -0.000214936 0.000395202 4 6 -0.000374318 0.000378311 0.000189411 5 6 -0.002794374 0.000339002 0.000381278 6 8 0.003104381 0.001275923 -0.000302075 7 6 -0.000067013 -0.000572449 0.000036021 8 6 0.000125402 0.000140724 -0.000248777 9 1 0.000020377 0.000150554 -0.000108008 10 1 -0.000135268 0.000173954 0.000078571 11 1 -0.000232850 -0.000169547 -0.000091152 12 1 0.000075604 -0.000149772 0.000092315 13 1 0.000146438 -0.000005145 -0.000002167 14 1 0.000110837 -0.000012768 -0.000029953 15 1 0.000146788 -0.000003291 -0.000070053 16 6 0.001393198 -0.005032539 -0.000364164 17 1 -0.003324692 0.005266890 -0.003082558 18 1 -0.000264779 -0.000795499 0.002676130 19 6 0.000622138 0.001029468 0.000303390 20 8 0.001055222 -0.000376331 -0.000333903 21 8 0.000038917 -0.002107341 0.000444135 22 17 0.000139086 0.000669215 0.000188429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266890 RMS 0.001304882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005815440 RMS 0.000962289 Search for a saddle point. Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02338 0.00004 0.00161 0.00589 0.00893 Eigenvalues --- 0.01403 0.01416 0.01505 0.01734 0.01868 Eigenvalues --- 0.01925 0.02092 0.02151 0.02450 0.02748 Eigenvalues --- 0.02771 0.03197 0.04490 0.05166 0.05705 Eigenvalues --- 0.05816 0.06130 0.06872 0.08040 0.08533 Eigenvalues --- 0.10591 0.11017 0.11748 0.11847 0.11998 Eigenvalues --- 0.12565 0.13721 0.14554 0.17742 0.18752 Eigenvalues --- 0.19269 0.19526 0.20173 0.21793 0.22621 Eigenvalues --- 0.29767 0.30157 0.30892 0.32099 0.33016 Eigenvalues --- 0.33208 0.33486 0.34290 0.34451 0.34888 Eigenvalues --- 0.34906 0.35068 0.35490 0.38576 0.42788 Eigenvalues --- 0.43532 0.47255 0.50345 0.52087 0.71608 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.60443 -0.55195 -0.24048 0.23746 -0.22220 D42 A32 A34 R15 R14 1 0.21918 -0.16637 -0.16043 -0.14121 -0.12871 RFO step: Lambda0=4.305219131D-05 Lambda=-6.06862922D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515945 RMS(Int)= 0.00041116 Iteration 2 RMS(Cart)= 0.00068935 RMS(Int)= 0.00008133 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85385 0.00007 0.00000 0.00015 0.00015 2.85400 R2 2.06390 0.00011 0.00000 0.00042 0.00042 2.06433 R3 2.07102 0.00001 0.00000 0.00019 0.00019 2.07120 R4 2.06584 -0.00010 0.00000 -0.00037 -0.00037 2.06547 R5 2.64126 -0.00043 0.00000 0.00121 0.00120 2.64247 R6 2.64537 0.00055 0.00000 -0.00044 -0.00044 2.64493 R7 2.63279 -0.00105 0.00000 -0.00417 -0.00417 2.62862 R8 2.05385 -0.00000 0.00000 0.00009 0.00009 2.05394 R9 2.68162 -0.00071 0.00000 0.00105 0.00105 2.68267 R10 2.05172 -0.00025 0.00000 -0.00049 -0.00049 2.05123 R11 2.47917 -0.00030 0.00000 -0.00303 -0.00303 2.47615 R12 2.68438 0.00036 0.00000 -0.00048 -0.00047 2.68390 R13 4.12114 -0.00076 0.00000 0.00923 0.00912 4.13026 R14 4.33495 -0.00057 0.00000 -0.00706 -0.00721 4.32774 R15 4.44703 -0.00059 0.00000 -0.00617 -0.00601 4.44102 R16 2.62121 0.00108 0.00000 0.00391 0.00391 2.62512 R17 2.05084 0.00014 0.00000 0.00044 0.00044 2.05128 R18 2.05395 0.00002 0.00000 0.00016 0.00016 2.05411 R19 2.04532 -0.00582 0.00000 -0.01795 -0.01775 2.02757 R20 2.03663 -0.00199 0.00000 -0.00732 -0.00732 2.02931 R21 2.88080 -0.00207 0.00000 -0.00647 -0.00647 2.87432 R22 4.28756 0.00057 0.00000 -0.03024 -0.03024 4.25732 R23 2.37573 -0.00068 0.00000 0.00073 0.00073 2.37646 R24 2.37963 -0.00187 0.00000 -0.00320 -0.00320 2.37642 A1 1.94515 -0.00014 0.00000 -0.00155 -0.00155 1.94360 A2 1.95309 0.00001 0.00000 0.00022 0.00022 1.95331 A3 1.94369 0.00018 0.00000 0.00202 0.00202 1.94570 A4 1.87063 -0.00004 0.00000 -0.00135 -0.00135 1.86927 A5 1.88123 -0.00002 0.00000 -0.00011 -0.00011 1.88112 A6 1.86588 0.00001 0.00000 0.00074 0.00073 1.86661 A7 2.12881 -0.00090 0.00000 -0.00494 -0.00494 2.12387 A8 2.11451 0.00103 0.00000 0.00541 0.00541 2.11992 A9 2.03965 -0.00014 0.00000 -0.00052 -0.00053 2.03912 A10 2.13199 -0.00001 0.00000 -0.00204 -0.00205 2.12994 A11 2.07722 0.00013 0.00000 0.00124 0.00124 2.07846 A12 2.07397 -0.00012 0.00000 0.00080 0.00080 2.07477 A13 2.12030 0.00079 0.00000 0.00412 0.00411 2.12440 A14 2.08861 -0.00037 0.00000 0.00066 0.00065 2.08926 A15 2.07428 -0.00042 0.00000 -0.00477 -0.00478 2.06950 A16 2.16055 -0.00338 0.00000 -0.01584 -0.01584 2.14471 A17 2.01854 -0.00002 0.00000 -0.00077 -0.00077 2.01777 A18 2.10408 0.00339 0.00000 0.01658 0.01658 2.12066 A19 2.03129 0.00055 0.00000 0.01239 0.01252 2.04380 A20 2.37635 -0.00021 0.00000 0.02453 0.02423 2.40058 A21 1.58619 0.00094 0.00000 0.01936 0.01971 1.60590 A22 0.82287 -0.00144 0.00000 -0.00377 -0.00377 0.81910 A23 2.12990 -0.00069 0.00000 -0.00315 -0.00315 2.12675 A24 2.05671 0.00036 0.00000 0.00333 0.00333 2.06004 A25 2.09652 0.00033 0.00000 -0.00015 -0.00015 2.09637 A26 2.12580 0.00006 0.00000 0.00244 0.00243 2.12823 A27 2.08104 -0.00015 0.00000 -0.00167 -0.00167 2.07937 A28 2.07632 0.00009 0.00000 -0.00075 -0.00075 2.07557 A29 1.59882 -0.00126 0.00000 -0.01260 -0.01258 1.58624 A30 2.07359 0.00045 0.00000 0.00127 0.00115 2.07474 A31 2.11915 -0.00183 0.00000 -0.02629 -0.02629 2.09286 A32 1.57399 0.00038 0.00000 0.02251 0.02260 1.59659 A33 2.06867 0.00144 0.00000 0.01990 0.01973 2.08840 A34 1.59837 -0.00050 0.00000 0.00010 0.00019 1.59857 A35 1.73333 -0.00017 0.00000 0.00015 0.00019 1.73352 A36 2.04150 -0.00137 0.00000 -0.00808 -0.00808 2.03342 A37 2.02200 0.00049 0.00000 0.00669 0.00668 2.02868 A38 2.21965 0.00089 0.00000 0.00143 0.00143 2.22108 A39 3.33215 -0.00143 0.00000 -0.01244 -0.01239 3.31976 A40 3.09715 0.00054 0.00000 0.00932 0.00944 3.10659 D1 -0.42162 0.00003 0.00000 -0.02525 -0.02525 -0.44687 D2 2.74297 0.00006 0.00000 -0.02240 -0.02240 2.72057 D3 1.67277 -0.00010 0.00000 -0.02790 -0.02790 1.64487 D4 -1.44582 -0.00008 0.00000 -0.02505 -0.02505 -1.47087 D5 -2.52309 0.00004 0.00000 -0.02543 -0.02543 -2.54852 D6 0.64151 0.00006 0.00000 -0.02258 -0.02258 0.61893 D7 -3.10940 -0.00005 0.00000 0.00222 0.00221 -3.10718 D8 0.02872 -0.00006 0.00000 0.00089 0.00089 0.02961 D9 0.01013 -0.00006 0.00000 -0.00043 -0.00043 0.00969 D10 -3.13494 -0.00007 0.00000 -0.00176 -0.00176 -3.13670 D11 3.12528 -0.00014 0.00000 -0.00804 -0.00805 3.11723 D12 -0.02494 -0.00008 0.00000 -0.00604 -0.00604 -0.03098 D13 0.00556 -0.00010 0.00000 -0.00527 -0.00527 0.00029 D14 3.13853 -0.00005 0.00000 -0.00327 -0.00326 3.13527 D15 -0.01223 0.00016 0.00000 0.00692 0.00693 -0.00530 D16 3.13074 -0.00008 0.00000 -0.00272 -0.00272 3.12802 D17 3.13283 0.00017 0.00000 0.00825 0.00826 3.14108 D18 -0.00738 -0.00007 0.00000 -0.00139 -0.00139 -0.00878 D19 3.13387 -0.00023 0.00000 -0.01187 -0.01183 3.12204 D20 -0.00141 -0.00010 0.00000 -0.00735 -0.00736 -0.00876 D21 -0.00909 0.00001 0.00000 -0.00231 -0.00229 -0.01138 D22 3.13882 0.00013 0.00000 0.00222 0.00219 3.14100 D23 0.96496 -0.00035 0.00000 0.03463 0.03443 0.99939 D24 0.53354 0.00108 0.00000 0.05095 0.05116 0.58470 D25 0.79545 -0.00025 0.00000 0.01843 0.01842 0.81387 D26 -2.18325 -0.00050 0.00000 0.02983 0.02963 -2.15362 D27 -2.61466 0.00094 0.00000 0.04615 0.04636 -2.56830 D28 -2.35275 -0.00040 0.00000 0.01363 0.01362 -2.33914 D29 0.01697 -0.00006 0.00000 0.00170 0.00169 0.01866 D30 -3.13673 0.00008 0.00000 0.00497 0.00495 -3.13178 D31 -3.11852 0.00008 0.00000 0.00619 0.00622 -3.11230 D32 0.01096 0.00022 0.00000 0.00946 0.00949 0.02045 D33 1.68960 0.00146 0.00000 -0.01759 -0.01745 1.67215 D34 -0.01965 0.00017 0.00000 0.00466 0.00466 -0.01499 D35 3.13054 0.00012 0.00000 0.00266 0.00266 3.13320 D36 3.13432 0.00003 0.00000 0.00129 0.00130 3.13562 D37 0.00133 -0.00003 0.00000 -0.00070 -0.00070 0.00064 D38 1.48699 0.00040 0.00000 0.03684 0.03701 1.52400 D39 -1.66380 0.00090 0.00000 0.04143 0.04160 -1.62220 D40 0.06479 -0.00020 0.00000 0.04848 0.04835 0.11314 D41 -3.08601 0.00030 0.00000 0.05308 0.05294 -3.03306 D42 2.98100 0.00021 0.00000 0.02272 0.02261 3.00362 D43 -0.16979 0.00071 0.00000 0.02731 0.02721 -0.14259 D44 -1.61016 -0.00014 0.00000 0.02752 0.02758 -1.58258 D45 1.52223 0.00037 0.00000 0.03211 0.03217 1.55440 Item Value Threshold Converged? Maximum Force 0.005815 0.000002 NO RMS Force 0.000962 0.000001 NO Maximum Displacement 0.104032 0.000006 NO RMS Displacement 0.025064 0.000004 NO Predicted change in Energy=-2.900429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181742 0.154673 0.077157 2 6 0 -0.044190 0.047459 1.577324 3 6 0 1.207444 0.024049 2.200381 4 6 0 1.343574 -0.114893 3.577719 5 6 0 0.215311 -0.234708 4.430919 6 8 0 0.317518 -0.387940 5.728229 7 6 0 -1.049351 -0.191784 3.785999 8 6 0 -1.165427 -0.063999 2.407615 9 1 0 -2.157215 -0.044114 1.963195 10 1 0 -1.939306 -0.270574 4.402492 11 1 0 2.334323 -0.141032 4.020395 12 1 0 2.102893 0.112633 1.590731 13 1 0 0.687770 0.643488 -0.368194 14 1 0 -0.276052 -0.829280 -0.396374 15 1 0 -1.067969 0.729578 -0.203434 16 6 0 1.418217 1.146656 6.828452 17 1 0 1.720843 0.293723 7.404763 18 1 0 1.904632 1.337666 5.890315 19 6 0 0.122294 1.868367 7.164957 20 8 0 -0.476996 1.490642 8.204021 21 8 0 -0.227287 2.781146 6.373719 22 17 0 2.870943 2.475286 7.923794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510270 0.000000 3 C 2.540665 1.398333 0.000000 4 C 3.827948 2.440046 1.391005 0.000000 5 C 4.389136 2.879230 2.454910 1.419607 0.000000 6 O 5.698974 4.189322 3.661613 2.398341 1.310320 7 C 3.824694 2.438408 2.766567 2.403203 1.420259 8 C 2.538993 1.399635 2.383530 2.768903 2.455472 9 H 2.738457 2.149920 3.373696 3.855803 3.428537 10 H 4.688111 3.416751 3.852029 3.388478 2.155103 11 H 4.686912 3.414886 2.146988 1.085462 2.160443 12 H 2.740845 2.148114 1.086899 2.139265 3.427868 13 H 1.092396 2.162419 2.692832 4.071296 4.901626 14 H 1.096034 2.172076 3.109995 4.350512 4.888529 15 H 1.092998 2.164372 3.384317 4.563528 4.904476 16 C 7.008843 5.560685 4.766940 3.487743 3.017170 17 H 7.571854 6.093852 5.236592 3.867243 3.374850 18 H 6.288500 4.905551 3.978351 2.787977 2.730568 19 C 7.298362 5.879206 5.406115 4.277046 3.450585 20 O 8.241232 6.795823 6.405617 5.224451 4.206235 21 O 6.822545 5.523764 5.203536 4.321142 3.614656 22 Cl 8.733490 7.393918 6.444630 5.284908 5.157191 6 7 8 9 10 6 O 0.000000 7 C 2.383079 0.000000 8 C 3.651101 1.389153 0.000000 9 H 4.518627 2.138172 1.086989 0.000000 10 H 2.620039 1.085491 2.149674 2.459459 0.000000 11 H 2.654273 3.392163 3.854250 4.941191 4.292631 12 H 4.533986 3.853377 3.373487 4.279230 4.938848 13 H 6.194135 4.579584 3.411743 3.741939 5.522362 14 H 6.169106 4.300772 3.039572 3.118145 5.109568 15 H 6.192983 4.094488 2.730721 2.545454 4.793129 16 C 2.185639 4.139667 5.261626 6.154053 4.377988 17 H 2.290142 4.583137 5.781869 6.690600 4.767467 18 H 2.350089 3.936163 4.849653 5.816372 4.424467 19 C 2.682018 4.127267 5.293824 5.992668 4.056658 20 O 3.207782 4.762045 6.040627 6.642779 4.437550 21 O 3.279722 4.026214 4.970406 5.582064 4.016184 22 Cl 4.420243 6.293117 7.291672 8.195028 6.563368 11 12 13 14 15 11 H 0.000000 12 H 2.453808 0.000000 13 H 4.752507 2.474221 0.000000 14 H 5.176446 3.239624 1.760338 0.000000 15 H 5.493112 3.695134 1.765553 1.759090 0.000000 16 C 3.222201 5.382538 7.251100 7.679387 7.470107 17 H 3.466889 5.829385 7.849104 8.130588 8.114931 18 H 2.422351 4.475091 6.413390 6.998107 6.807342 19 C 4.338090 6.170686 7.653003 8.038017 7.550281 20 O 5.297981 7.231206 8.692366 8.910063 8.462492 21 O 4.543028 5.952115 7.131641 7.672790 6.940793 22 Cl 4.729652 6.802920 8.768055 9.489412 9.198606 16 17 18 19 20 16 C 0.000000 17 H 1.072945 0.000000 18 H 1.073865 1.848553 0.000000 19 C 1.521026 2.256628 2.254570 0.000000 20 O 2.366928 2.627151 3.323972 1.257568 0.000000 21 O 2.363477 3.323483 2.619617 1.257550 2.253390 22 Cl 2.252874 2.520187 2.522493 2.915348 3.500963 21 22 21 O 0.000000 22 Cl 3.477831 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 -4.868008 0.633032 0.802360 2 6 0 -3.494607 0.309073 0.264088 3 6 0 -2.621834 1.310480 -0.172702 4 6 0 -1.371297 1.017891 -0.706973 5 6 0 -0.907492 -0.317875 -0.833063 6 8 0 0.256850 -0.620633 -1.352276 7 6 0 -1.797316 -1.323032 -0.369371 8 6 0 -3.047386 -1.012339 0.150765 9 1 0 -3.693422 -1.820242 0.484646 10 1 0 -1.478210 -2.358248 -0.438567 11 1 0 -0.729098 1.824628 -1.046064 12 1 0 -2.930207 2.349979 -0.097226 13 1 0 -4.905423 1.643845 1.214897 14 1 0 -5.637002 0.574077 0.023603 15 1 0 -5.161863 -0.061451 1.593553 16 6 0 2.023352 0.269601 -0.422777 17 1 0 2.355277 0.292140 -1.442841 18 1 0 1.345504 1.029197 -0.081130 19 6 0 2.239596 -0.979473 0.417801 20 8 0 2.922668 -1.896681 -0.105286 21 8 0 1.718273 -0.976522 1.562198 22 17 0 3.807180 1.472507 0.245369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3657493 0.2942294 0.2698476 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 809.9654300596 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.12D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.004906 0.000682 -0.000623 Ang= -0.57 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. Inv3: Mode=1 IEnd= 11868363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1657 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1423 946. Error on total polarization charges = 0.03095 SCF Done: E(RB3LYP) = -1034.73658714 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0034 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 0.11848508D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.49D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.66D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.21D+00 1.89D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D-02 1.15D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 5.03D-05 8.16D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.35D-07 4.27D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.37D-10 1.33D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.06D-13 5.69D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.63D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 248.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016137 0.000000999 -0.000003278 2 6 0.000001157 0.000002270 -0.000008272 3 6 0.000004537 -0.000043220 -0.000012250 4 6 0.000000157 -0.000028225 -0.000017317 5 6 -0.000047726 0.000063630 0.000026982 6 8 0.000160614 -0.000050620 0.000025772 7 6 -0.000056912 -0.000017566 -0.000033752 8 6 0.000003836 0.000047901 -0.000010756 9 1 0.000000581 0.000040589 -0.000013256 10 1 -0.000030266 0.000039574 -0.000014723 11 1 -0.000023782 -0.000037872 0.000007265 12 1 0.000008466 -0.000033967 0.000009392 13 1 0.000019795 0.000006627 -0.000000014 14 1 0.000020050 0.000006369 -0.000000201 15 1 0.000017691 0.000008486 -0.000010245 16 6 0.000007957 0.000005807 -0.000048054 17 1 -0.000046557 -0.000082328 0.000063716 18 1 0.000021647 -0.000014096 -0.000011542 19 6 -0.000032409 0.000089610 0.000049532 20 8 -0.000011635 0.000062089 -0.000033942 21 8 -0.000062650 -0.000061330 0.000001792 22 17 0.000029313 -0.000004727 0.000033151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160614 RMS 0.000038629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127967 RMS 0.000029819 Search for a saddle point. Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02296 -0.00181 0.00008 0.00368 0.00712 Eigenvalues --- 0.01299 0.01424 0.01475 0.01700 0.01774 Eigenvalues --- 0.01876 0.02074 0.02148 0.02445 0.02684 Eigenvalues --- 0.02776 0.02843 0.04364 0.05366 0.05707 Eigenvalues --- 0.05814 0.06098 0.06905 0.07947 0.08521 Eigenvalues --- 0.10507 0.11014 0.11744 0.11839 0.12049 Eigenvalues --- 0.12560 0.13698 0.14549 0.17686 0.18619 Eigenvalues --- 0.19265 0.19587 0.20496 0.21673 0.22510 Eigenvalues --- 0.29775 0.29934 0.32077 0.32232 0.33051 Eigenvalues --- 0.33320 0.33534 0.34303 0.34427 0.34890 Eigenvalues --- 0.35053 0.35427 0.36033 0.38464 0.42760 Eigenvalues --- 0.43458 0.47290 0.50588 0.52387 0.71889 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 0.61456 -0.54234 0.23946 -0.23931 0.22020 D41 A34 A32 R15 R14 1 -0.22005 -0.16415 -0.16408 -0.13444 -0.12890 RFO step: Lambda0=2.431377655D-09 Lambda=-1.81481781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18443546 RMS(Int)= 0.03190501 Iteration 2 RMS(Cart)= 0.14184974 RMS(Int)= 0.00953107 Iteration 3 RMS(Cart)= 0.01157958 RMS(Int)= 0.00538475 Iteration 4 RMS(Cart)= 0.00009576 RMS(Int)= 0.00538469 Iteration 5 RMS(Cart)= 0.00000342 RMS(Int)= 0.00538469 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00538469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00000 0.00000 -0.00026 -0.00026 2.85373 R2 2.06433 0.00001 0.00000 -0.00035 -0.00035 2.06398 R3 2.07120 -0.00001 0.00000 -0.00011 -0.00011 2.07109 R4 2.06547 0.00000 0.00000 0.00011 0.00011 2.06558 R5 2.64247 -0.00001 0.00000 -0.00030 -0.00029 2.64217 R6 2.64493 0.00001 0.00000 0.00071 0.00071 2.64564 R7 2.62862 0.00001 0.00000 0.00054 0.00054 2.62916 R8 2.05394 0.00000 0.00000 -0.00025 -0.00025 2.05369 R9 2.68267 0.00002 0.00000 -0.00145 -0.00146 2.68121 R10 2.05123 -0.00002 0.00000 0.00033 0.00033 2.05156 R11 2.47615 0.00008 0.00000 0.00150 0.00150 2.47765 R12 2.68390 0.00009 0.00000 0.00091 0.00091 2.68481 R13 4.13026 -0.00002 0.00000 -0.01186 -0.01595 4.11431 R14 4.32774 0.00002 0.00000 0.04991 0.04655 4.37429 R15 4.44102 -0.00001 0.00000 -0.03970 -0.04129 4.39973 R16 2.62512 0.00003 0.00000 -0.00026 -0.00025 2.62486 R17 2.05128 0.00001 0.00000 -0.00043 -0.00043 2.05085 R18 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R19 2.02757 0.00009 0.00000 0.00137 0.01491 2.04248 R20 2.02931 0.00003 0.00000 0.00341 0.00875 2.03806 R21 2.87432 0.00013 0.00000 0.00694 0.00694 2.88126 R22 4.25732 0.00004 0.00000 0.01094 0.01094 4.26825 R23 2.37646 -0.00004 0.00000 0.00053 0.00053 2.37699 R24 2.37642 -0.00003 0.00000 -0.00155 -0.00155 2.37488 A1 1.94360 -0.00000 0.00000 -0.00009 -0.00009 1.94351 A2 1.95331 0.00000 0.00000 -0.00224 -0.00224 1.95107 A3 1.94570 0.00000 0.00000 0.00141 0.00141 1.94712 A4 1.86927 -0.00000 0.00000 0.00056 0.00056 1.86984 A5 1.88112 -0.00000 0.00000 0.00090 0.00090 1.88202 A6 1.86661 0.00000 0.00000 -0.00049 -0.00049 1.86612 A7 2.12387 -0.00002 0.00000 -0.00025 -0.00023 2.12363 A8 2.11992 0.00002 0.00000 -0.00158 -0.00156 2.11836 A9 2.03912 -0.00000 0.00000 0.00178 0.00175 2.04088 A10 2.12994 0.00001 0.00000 -0.00168 -0.00172 2.12822 A11 2.07846 -0.00000 0.00000 0.00032 0.00034 2.07880 A12 2.07477 -0.00001 0.00000 0.00136 0.00137 2.07615 A13 2.12440 0.00003 0.00000 0.00005 -0.00003 2.12437 A14 2.08926 -0.00001 0.00000 0.00599 0.00598 2.09524 A15 2.06950 -0.00002 0.00000 -0.00614 -0.00615 2.06334 A16 2.14471 -0.00001 0.00000 -0.01004 -0.01002 2.13469 A17 2.01777 -0.00004 0.00000 0.00183 0.00179 2.01956 A18 2.12066 0.00005 0.00000 0.00819 0.00821 2.12886 A19 2.04380 0.00001 0.00000 -0.03576 -0.03152 2.01228 A20 2.40058 0.00004 0.00000 -0.16653 -0.18170 2.21888 A21 1.60590 0.00001 0.00000 -0.09872 -0.07205 1.53385 A22 0.81910 0.00002 0.00000 -0.00053 0.00390 0.82301 A23 2.12675 -0.00001 0.00000 -0.00173 -0.00176 2.12498 A24 2.06004 0.00002 0.00000 0.00233 0.00234 2.06238 A25 2.09637 -0.00001 0.00000 -0.00058 -0.00056 2.09580 A26 2.12823 0.00001 0.00000 -0.00030 -0.00034 2.12789 A27 2.07937 -0.00001 0.00000 -0.00023 -0.00022 2.07915 A28 2.07557 -0.00000 0.00000 0.00057 0.00058 2.07615 A29 1.58624 -0.00002 0.00000 -0.01607 -0.01486 1.57138 A30 2.07474 -0.00001 0.00000 -0.00449 -0.00390 2.07084 A31 2.09286 -0.00003 0.00000 0.00058 0.00355 2.09641 A32 1.59659 0.00001 0.00000 -0.00185 -0.00109 1.59550 A33 2.08840 0.00004 0.00000 0.00381 -0.00004 2.08836 A34 1.59857 -0.00001 0.00000 -0.00592 -0.00525 1.59332 A35 1.73352 0.00002 0.00000 0.00768 0.00743 1.74095 A36 2.03342 0.00002 0.00000 0.01015 0.01015 2.04357 A37 2.02868 0.00005 0.00000 -0.00303 -0.00303 2.02565 A38 2.22108 -0.00007 0.00000 -0.00711 -0.00712 2.21396 A39 3.31976 -0.00000 0.00000 -0.00839 -0.00742 3.31234 A40 3.10659 0.00001 0.00000 0.02942 0.02878 3.13537 D1 -0.44687 -0.00001 0.00000 0.03888 0.03887 -0.40800 D2 2.72057 -0.00001 0.00000 0.04079 0.04080 2.76137 D3 1.64487 -0.00001 0.00000 0.03801 0.03801 1.68288 D4 -1.47087 -0.00001 0.00000 0.03992 0.03993 -1.43094 D5 -2.54852 -0.00001 0.00000 0.03682 0.03682 -2.51170 D6 0.61893 -0.00001 0.00000 0.03874 0.03874 0.65767 D7 -3.10718 -0.00002 0.00000 0.00366 0.00365 -3.10353 D8 0.02961 -0.00001 0.00000 0.00225 0.00224 0.03184 D9 0.00969 -0.00002 0.00000 0.00178 0.00177 0.01146 D10 -3.13670 -0.00001 0.00000 0.00037 0.00035 -3.13635 D11 3.11723 0.00000 0.00000 -0.01708 -0.01708 3.10015 D12 -0.03098 -0.00000 0.00000 -0.01012 -0.01012 -0.04110 D13 0.00029 0.00000 0.00000 -0.01523 -0.01522 -0.01493 D14 3.13527 -0.00000 0.00000 -0.00827 -0.00826 3.12700 D15 -0.00530 0.00002 0.00000 0.01732 0.01732 0.01202 D16 3.12802 0.00001 0.00000 0.00231 0.00226 3.13028 D17 3.14108 0.00000 0.00000 0.01873 0.01874 -3.12336 D18 -0.00878 -0.00000 0.00000 0.00371 0.00367 -0.00510 D19 3.12204 0.00001 0.00000 -0.02416 -0.02415 3.09789 D20 -0.00876 0.00001 0.00000 -0.02188 -0.02188 -0.03065 D21 -0.01138 0.00002 0.00000 -0.00937 -0.00940 -0.02078 D22 3.14100 0.00002 0.00000 -0.00708 -0.00714 3.13387 D23 0.99939 0.00006 0.00000 0.20519 0.18696 1.18635 D24 0.58470 0.00006 0.00000 0.06495 0.08873 0.67343 D25 0.81387 0.00002 0.00000 0.35683 0.35126 1.16513 D26 -2.15362 0.00006 0.00000 0.20273 0.18451 -1.96911 D27 -2.56830 0.00006 0.00000 0.06249 0.08628 -2.48203 D28 -2.33914 0.00002 0.00000 0.35436 0.34881 -1.99033 D29 0.01866 -0.00003 0.00000 0.00858 0.00856 0.02722 D30 -3.13178 0.00001 0.00000 0.01090 0.01089 -3.12088 D31 -3.11230 -0.00003 0.00000 0.01095 0.01094 -3.10137 D32 0.02045 0.00000 0.00000 0.01327 0.01327 0.03372 D33 1.67215 -0.00003 0.00000 0.36620 0.37315 2.04530 D34 -0.01499 0.00002 0.00000 0.01003 0.01003 -0.00496 D35 3.13320 0.00003 0.00000 0.00308 0.00309 3.13629 D36 3.13562 -0.00001 0.00000 0.00764 0.00764 -3.13992 D37 0.00064 -0.00001 0.00000 0.00070 0.00069 0.00133 D38 1.52400 0.00001 0.00000 -0.03750 -0.03842 1.48559 D39 -1.62220 0.00005 0.00000 -0.03582 -0.03674 -1.65894 D40 0.11314 0.00002 0.00000 -0.06434 -0.06313 0.05001 D41 -3.03306 0.00005 0.00000 -0.06267 -0.06146 -3.09452 D42 3.00362 -0.00001 0.00000 -0.06543 -0.06544 2.93818 D43 -0.14259 0.00003 0.00000 -0.06375 -0.06376 -0.20635 D44 -1.58258 0.00001 0.00000 -0.06692 -0.06720 -1.64978 D45 1.55440 0.00004 0.00000 -0.06524 -0.06552 1.48888 Item Value Threshold Converged? Maximum Force 0.000128 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 1.188883 0.000006 NO RMS Displacement 0.306989 0.000004 NO Predicted change in Energy=-5.131990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115286 0.080654 0.039515 2 6 0 0.006290 0.026612 1.543773 3 6 0 1.239705 -0.163096 2.174326 4 6 0 1.352118 -0.258269 3.557798 5 6 0 0.216850 -0.182173 4.405424 6 8 0 0.303401 -0.318341 5.706573 7 6 0 -1.026251 0.035098 3.752740 8 6 0 -1.118880 0.131784 2.370190 9 1 0 -2.094098 0.293512 1.918145 10 1 0 -1.918391 0.119517 4.364916 11 1 0 2.324219 -0.416157 4.014632 12 1 0 2.137069 -0.244443 1.566725 13 1 0 0.830629 0.366161 -0.425948 14 1 0 -0.401794 -0.890211 -0.380600 15 1 0 -0.874594 0.800617 -0.276519 16 6 0 1.343421 1.289242 6.743023 17 1 0 1.978514 0.485289 7.087286 18 1 0 1.496853 1.680284 5.749695 19 6 0 0.064089 1.630777 7.498907 20 8 0 -0.172621 0.978776 8.548216 21 8 0 -0.643393 2.543337 7.002848 22 17 0 2.732374 2.838073 7.622508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.540243 1.398177 0.000000 4 C 3.827069 2.438997 1.391290 0.000000 5 C 4.386406 2.876973 2.454464 1.418835 0.000000 6 O 5.696494 4.187621 3.657531 2.391788 1.311115 7 C 3.823607 2.438390 2.768614 2.404309 1.420741 8 C 2.538082 1.400012 2.385003 2.769184 2.454572 9 H 2.736834 2.150121 3.374665 3.856076 3.428311 10 H 4.686341 3.416413 3.853845 3.389748 2.156829 11 H 4.690369 3.416721 2.151031 1.085636 2.156030 12 H 2.740650 2.148072 1.086765 2.140259 3.427729 13 H 1.092211 2.162089 2.684936 4.065967 4.900974 14 H 1.095975 2.170324 3.122637 4.357354 4.877506 15 H 1.093057 2.165296 3.377225 4.558670 4.906906 16 C 6.966027 5.514922 4.795105 3.541261 2.983052 17 H 7.363342 5.901745 5.010331 3.660948 3.277400 18 H 6.145239 4.758801 4.030810 2.929735 2.629490 19 C 7.620865 6.167683 5.740315 4.556299 3.588839 20 O 8.556162 7.071128 6.627594 5.362778 4.319979 21 O 7.404844 6.046280 5.846833 4.868206 3.861999 22 Cl 8.556536 7.230966 6.396699 5.292855 5.079308 6 7 8 9 10 6 O 0.000000 7 C 2.389635 0.000000 8 C 3.654716 1.389019 0.000000 9 H 4.524881 2.138413 1.086992 0.000000 10 H 2.632132 1.085265 2.149024 2.459235 0.000000 11 H 2.637411 3.390850 3.854783 4.941701 4.290615 12 H 4.528371 3.855307 3.374656 4.279680 4.940556 13 H 6.193087 4.584652 3.416709 3.748877 5.529044 14 H 6.154511 4.281430 3.020849 3.090198 5.083261 15 H 6.199769 4.104138 2.740818 2.561425 4.805865 16 C 2.177199 4.016219 5.150175 6.007284 4.202745 17 H 2.314777 4.511151 5.654185 6.583537 4.767698 18 H 2.328237 3.613934 4.545433 5.431283 4.002186 19 C 2.658720 4.215306 5.472672 6.131146 4.004501 20 O 3.159754 4.961432 6.307203 6.936822 4.613679 21 O 3.281151 4.123233 5.244349 5.746343 3.802526 22 Cl 4.419690 6.079394 7.052871 7.893629 6.295399 11 12 13 14 15 11 H 0.000000 12 H 2.461049 0.000000 13 H 4.749903 2.459749 0.000000 14 H 5.193644 3.264186 1.760509 0.000000 15 H 5.488800 3.682366 1.766032 1.758770 0.000000 16 C 3.363698 5.456751 7.246322 7.651261 7.377827 17 H 3.220763 5.570838 7.601349 7.957838 7.903499 18 H 2.844299 4.648837 6.348963 6.913235 6.535506 19 C 4.630151 6.557780 8.061648 8.286076 7.875757 20 O 5.360357 7.454673 9.050825 9.125206 8.854404 21 O 5.147306 6.712237 7.880346 8.146344 7.488640 22 Cl 4.875794 6.821202 8.631606 9.368716 8.919422 16 17 18 19 20 16 C 0.000000 17 H 1.080833 0.000000 18 H 1.078497 1.857191 0.000000 19 C 1.524696 2.268611 2.261639 0.000000 20 O 2.377708 2.646739 3.333314 1.257850 0.000000 21 O 2.363830 3.334229 2.626006 1.256730 2.248920 22 Cl 2.258663 2.527915 2.524760 2.931311 3.571122 21 22 21 O 0.000000 22 Cl 3.444800 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 -4.940913 0.596878 0.724169 2 6 0 -3.543999 0.266657 0.255044 3 6 0 -2.773885 1.186719 -0.462807 4 6 0 -1.503784 0.872818 -0.936089 5 6 0 -0.925157 -0.405847 -0.728001 6 8 0 0.250344 -0.729907 -1.209878 7 6 0 -1.708724 -1.322054 0.023725 8 6 0 -2.973487 -0.989688 0.491998 9 1 0 -3.535602 -1.727681 1.058517 10 1 0 -1.295843 -2.305633 0.223480 11 1 0 -0.936625 1.607454 -1.499336 12 1 0 -3.180486 2.174566 -0.662537 13 1 0 -5.087238 1.675898 0.809195 14 1 0 -5.702248 0.221434 0.030935 15 1 0 -5.152464 0.152472 1.700143 16 6 0 1.940118 0.319475 -0.324635 17 1 0 2.125388 0.620601 -1.346005 18 1 0 1.180277 0.838587 0.237789 19 6 0 2.491084 -1.003948 0.194679 20 8 0 3.201084 -1.678115 -0.594996 21 8 0 2.186208 -1.303183 1.376575 22 17 0 3.536249 1.723875 0.437983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964766 0.2915843 0.2645094 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 805.8902066027 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.30D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999723 -0.002863 -0.005599 -0.022695 Ang= -2.70 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. Inv3: Mode=1 IEnd= 12216972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1414 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1346 1101. Error on total polarization charges = 0.03105 SCF Done: E(RB3LYP) = -1034.73641792 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0034 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 0.11905896D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.48D+02 1.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.33D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.17D+00 1.62D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.07D-02 1.18D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 5.01D-05 1.01D-03. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.18D-07 4.75D-05. 31 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.35D-10 1.37D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.53D-13 8.97D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 9.39D-16 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 69 vectors. Isotropic polarizability for W= 0.000000 250.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024923 0.000045164 -0.000010600 2 6 -0.000125769 0.000177778 -0.000002105 3 6 0.000093484 0.000136974 0.000176124 4 6 -0.000234082 -0.000502172 -0.000294286 5 6 0.000459072 -0.000200144 -0.000563181 6 8 -0.001623749 -0.000273581 0.000571592 7 6 0.000646719 0.000381040 0.000594986 8 6 0.000070950 -0.000364337 -0.000145001 9 1 0.000021573 -0.000137182 0.000005345 10 1 -0.000119267 -0.000100810 0.000060766 11 1 0.000026456 0.000175440 -0.000313163 12 1 0.000049262 0.000182955 -0.000018904 13 1 0.000038027 0.000068040 -0.000011521 14 1 0.000031092 0.000038495 -0.000028570 15 1 0.000029454 0.000048700 0.000009127 16 6 0.002382678 -0.003710587 -0.000478575 17 1 -0.003277600 0.004017552 -0.001411408 18 1 -0.000133398 -0.000832366 0.002904459 19 6 -0.000059912 0.000438351 0.000375465 20 8 0.002836810 -0.000288757 -0.000698716 21 8 -0.001005525 0.000780171 -0.001259121 22 17 -0.000131196 -0.000080726 0.000537289 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017552 RMS 0.001070122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004512873 RMS 0.000814769 Search for a saddle point. Step number 18 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02354 -0.00417 0.00007 0.00145 0.00568 Eigenvalues --- 0.00826 0.01435 0.01479 0.01611 0.01745 Eigenvalues --- 0.01889 0.02048 0.02161 0.02298 0.02440 Eigenvalues --- 0.02764 0.02775 0.04292 0.05287 0.05698 Eigenvalues --- 0.05815 0.05995 0.06766 0.07922 0.08620 Eigenvalues --- 0.10511 0.10954 0.11003 0.11742 0.11845 Eigenvalues --- 0.12554 0.13710 0.14537 0.17594 0.18548 Eigenvalues --- 0.19282 0.19560 0.20207 0.21378 0.21873 Eigenvalues --- 0.29582 0.29868 0.30718 0.32106 0.33030 Eigenvalues --- 0.33146 0.33507 0.34303 0.34438 0.34797 Eigenvalues --- 0.34908 0.35078 0.35552 0.38542 0.42729 Eigenvalues --- 0.43485 0.47190 0.50576 0.52117 0.72326 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61958 0.54665 0.24108 -0.23533 0.21834 D42 A32 A34 R14 R15 1 -0.21259 0.16766 0.15789 0.14005 0.11296 RFO step: Lambda0=6.316482062D-07 Lambda=-4.18723378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.15724300 RMS(Int)= 0.03519803 Iteration 2 RMS(Cart)= 0.13382696 RMS(Int)= 0.01244732 Iteration 3 RMS(Cart)= 0.03121672 RMS(Int)= 0.00746333 Iteration 4 RMS(Cart)= 0.00130030 RMS(Int)= 0.00745090 Iteration 5 RMS(Cart)= 0.00004383 RMS(Int)= 0.00745089 Iteration 6 RMS(Cart)= 0.00000217 RMS(Int)= 0.00745089 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00745089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85373 0.00003 0.00000 -0.00008 -0.00008 2.85365 R2 2.06398 0.00006 0.00000 0.00028 0.00028 2.06426 R3 2.07109 -0.00002 0.00000 -0.00007 -0.00007 2.07102 R4 2.06558 -0.00000 0.00000 -0.00035 -0.00035 2.06523 R5 2.64217 -0.00015 0.00000 -0.00023 -0.00023 2.64194 R6 2.64564 -0.00004 0.00000 -0.00042 -0.00043 2.64521 R7 2.62916 -0.00025 0.00000 -0.00325 -0.00325 2.62591 R8 2.05369 0.00004 0.00000 -0.00003 -0.00003 2.05365 R9 2.68121 0.00025 0.00000 -0.00059 -0.00059 2.68062 R10 2.05156 -0.00013 0.00000 -0.00071 -0.00071 2.05085 R11 2.47765 0.00044 0.00000 0.00627 0.00627 2.48391 R12 2.68481 -0.00060 0.00000 -0.00286 -0.00286 2.68195 R13 4.11431 0.00075 0.00000 -0.00692 -0.01235 4.10196 R14 4.37429 -0.00041 0.00000 0.06434 0.05978 4.43408 R15 4.39973 -0.00033 0.00000 -0.02393 -0.02644 4.37329 R16 2.62486 0.00026 0.00000 0.00371 0.00371 2.62857 R17 2.05085 0.00013 0.00000 0.00063 0.00063 2.05149 R18 2.05412 -0.00004 0.00000 -0.00018 -0.00018 2.05394 R19 2.04248 -0.00451 0.00000 -0.01483 0.00139 2.04386 R20 2.03806 -0.00266 0.00000 -0.00738 0.00256 2.04063 R21 2.88126 -0.00206 0.00000 -0.00818 -0.00818 2.87308 R22 4.26825 0.00007 0.00000 0.00910 0.00910 4.27735 R23 2.37699 -0.00098 0.00000 0.00116 0.00116 2.37815 R24 2.37488 0.00164 0.00000 0.00135 0.00135 2.37623 A1 1.94351 -0.00004 0.00000 -0.00276 -0.00276 1.94075 A2 1.95107 0.00008 0.00000 -0.00035 -0.00035 1.95073 A3 1.94712 -0.00002 0.00000 0.00271 0.00271 1.94983 A4 1.86984 -0.00001 0.00000 -0.00085 -0.00085 1.86899 A5 1.88202 -0.00002 0.00000 0.00012 0.00012 1.88214 A6 1.86612 0.00001 0.00000 0.00116 0.00115 1.86727 A7 2.12363 -0.00015 0.00000 -0.00561 -0.00560 2.11803 A8 2.11836 0.00028 0.00000 0.00584 0.00584 2.12420 A9 2.04088 -0.00013 0.00000 -0.00024 -0.00025 2.04063 A10 2.12822 -0.00001 0.00000 -0.00162 -0.00162 2.12660 A11 2.07880 0.00000 0.00000 0.00138 0.00139 2.08018 A12 2.07615 0.00001 0.00000 0.00023 0.00023 2.07638 A13 2.12437 0.00017 0.00000 0.00216 0.00215 2.12653 A14 2.09524 -0.00038 0.00000 -0.00157 -0.00157 2.09367 A15 2.06334 0.00021 0.00000 -0.00049 -0.00049 2.06285 A16 2.13469 0.00059 0.00000 -0.00813 -0.00813 2.12655 A17 2.01956 -0.00014 0.00000 0.00154 0.00153 2.02109 A18 2.12886 -0.00045 0.00000 0.00662 0.00662 2.13549 A19 2.01228 -0.00070 0.00000 -0.04850 -0.05981 1.95246 A20 2.21888 -0.00094 0.00000 -0.26309 -0.27545 1.94343 A21 1.53385 -0.00007 0.00000 -0.05831 -0.02207 1.51178 A22 0.82301 -0.00132 0.00000 -0.00880 -0.00141 0.82159 A23 2.12498 0.00003 0.00000 -0.00388 -0.00389 2.12109 A24 2.06238 -0.00000 0.00000 0.00519 0.00519 2.06757 A25 2.09580 -0.00002 0.00000 -0.00135 -0.00135 2.09445 A26 2.12789 0.00009 0.00000 0.00193 0.00192 2.12981 A27 2.07915 -0.00005 0.00000 -0.00109 -0.00109 2.07806 A28 2.07615 -0.00003 0.00000 -0.00084 -0.00083 2.07532 A29 1.57138 0.00039 0.00000 -0.01776 -0.01540 1.55599 A30 2.07084 0.00056 0.00000 -0.00063 0.00442 2.07526 A31 2.09641 -0.00056 0.00000 -0.02591 -0.02873 2.06769 A32 1.59550 -0.00005 0.00000 0.00667 0.00847 1.60397 A33 2.08836 0.00016 0.00000 0.03016 0.02731 2.11567 A34 1.59332 0.00037 0.00000 -0.01950 -0.01802 1.57530 A35 1.74095 -0.00090 0.00000 -0.00180 -0.00214 1.73881 A36 2.04357 -0.00387 0.00000 -0.03202 -0.03204 2.01154 A37 2.02565 0.00149 0.00000 0.02394 0.02392 2.04957 A38 2.21396 0.00237 0.00000 0.00811 0.00810 2.22206 A39 3.31234 -0.00051 0.00000 -0.01955 -0.01754 3.29480 A40 3.13537 -0.00015 0.00000 0.03801 0.03756 3.17293 D1 -0.40800 -0.00001 0.00000 0.00454 0.00454 -0.40346 D2 2.76137 -0.00005 0.00000 0.00512 0.00512 2.76649 D3 1.68288 0.00001 0.00000 0.00134 0.00134 1.68422 D4 -1.43094 -0.00004 0.00000 0.00192 0.00192 -1.42902 D5 -2.51170 0.00006 0.00000 0.00443 0.00443 -2.50726 D6 0.65767 0.00002 0.00000 0.00502 0.00502 0.66269 D7 -3.10353 -0.00008 0.00000 0.00416 0.00416 -3.09938 D8 0.03184 0.00001 0.00000 0.00373 0.00373 0.03557 D9 0.01146 -0.00003 0.00000 0.00369 0.00370 0.01516 D10 -3.13635 0.00005 0.00000 0.00327 0.00327 -3.13308 D11 3.10015 0.00031 0.00000 0.00095 0.00095 3.10110 D12 -0.04110 0.00011 0.00000 -0.00027 -0.00027 -0.04138 D13 -0.01493 0.00027 0.00000 0.00160 0.00160 -0.01333 D14 3.12700 0.00007 0.00000 0.00038 0.00037 3.12738 D15 0.01202 -0.00023 0.00000 -0.00326 -0.00327 0.00875 D16 3.13028 0.00016 0.00000 0.00183 0.00182 3.13210 D17 -3.12336 -0.00032 0.00000 -0.00284 -0.00284 -3.12621 D18 -0.00510 0.00007 0.00000 0.00225 0.00224 -0.00286 D19 3.09789 0.00047 0.00000 -0.00035 -0.00037 3.09752 D20 -0.03065 0.00025 0.00000 -0.00246 -0.00247 -0.03311 D21 -0.02078 0.00010 0.00000 -0.00534 -0.00536 -0.02614 D22 3.13387 -0.00012 0.00000 -0.00744 -0.00745 3.12642 D23 1.18635 -0.00087 0.00000 -0.04398 -0.06091 1.12543 D24 0.67343 0.00069 0.00000 -0.09832 -0.06218 0.61126 D25 1.16513 -0.00059 0.00000 0.17954 0.16034 1.32547 D26 -1.96911 -0.00064 0.00000 -0.04179 -0.05873 -2.02784 D27 -2.48203 0.00092 0.00000 -0.09613 -0.05999 -2.54202 D28 -1.99033 -0.00036 0.00000 0.18172 0.16252 -1.82781 D29 0.02722 -0.00002 0.00000 0.00762 0.00761 0.03483 D30 -3.12088 -0.00007 0.00000 0.00119 0.00119 -3.11970 D31 -3.10137 -0.00025 0.00000 0.00565 0.00563 -3.09574 D32 0.03372 -0.00030 0.00000 -0.00078 -0.00080 0.03292 D33 2.04530 0.00066 0.00000 0.51825 0.51820 2.56350 D34 -0.00496 -0.00024 0.00000 -0.00749 -0.00749 -0.01245 D35 3.13629 -0.00005 0.00000 -0.00627 -0.00626 3.13003 D36 -3.13992 -0.00020 0.00000 -0.00097 -0.00098 -3.14090 D37 0.00133 0.00000 0.00000 0.00026 0.00024 0.00157 D38 1.48559 0.00051 0.00000 0.03941 0.03889 1.52448 D39 -1.65894 0.00040 0.00000 0.04872 0.04820 -1.61074 D40 0.05001 -0.00008 0.00000 0.00176 0.00295 0.05296 D41 -3.09452 -0.00020 0.00000 0.01107 0.01226 -3.08225 D42 2.93818 0.00072 0.00000 0.01804 0.01742 2.95559 D43 -0.20635 0.00060 0.00000 0.02735 0.02673 -0.17962 D44 -1.64978 0.00066 0.00000 0.00140 0.00133 -1.64845 D45 1.48888 0.00055 0.00000 0.01071 0.01064 1.49952 Item Value Threshold Converged? Maximum Force 0.004513 0.000002 NO RMS Force 0.000815 0.000001 NO Maximum Displacement 1.409493 0.000006 NO RMS Displacement 0.310653 0.000004 NO Predicted change in Energy=-1.353241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033893 -0.007521 0.014503 2 6 0 0.040127 0.006556 1.524514 3 6 0 1.212398 -0.227883 2.249343 4 6 0 1.220271 -0.266244 3.638361 5 6 0 0.037406 -0.080062 4.398868 6 8 0 0.035797 -0.164668 5.710572 7 6 0 -1.140242 0.188259 3.653647 8 6 0 -1.129482 0.220855 2.263089 9 1 0 -2.058415 0.419761 1.735012 10 1 0 -2.066597 0.358456 4.193487 11 1 0 2.146494 -0.459462 4.169936 12 1 0 2.143415 -0.390936 1.713024 13 1 0 1.030397 0.191131 -0.386447 14 1 0 -0.284885 -0.978384 -0.381586 15 1 0 -0.647153 0.743212 -0.394088 16 6 0 1.240137 1.393939 6.622767 17 1 0 2.034455 0.659879 6.622238 18 1 0 1.022869 1.928514 5.710021 19 6 0 0.276880 1.418610 7.798798 20 8 0 0.531794 0.598705 8.718857 21 8 0 -0.677671 2.235613 7.748720 22 17 0 2.658337 3.038715 7.260540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.536128 1.398056 0.000000 4 C 3.821881 2.436290 1.389570 0.000000 5 C 4.384966 2.875661 2.454163 1.418522 0.000000 6 O 5.698236 4.189560 3.656295 2.389007 1.314430 7 C 3.828876 2.441208 2.771310 2.403919 1.419227 8 C 2.541994 1.399786 2.384524 2.765859 2.452291 9 H 2.742347 2.149168 3.373751 3.852677 3.426137 10 H 4.691471 3.418411 3.856851 3.391448 2.159006 11 H 4.683477 3.413534 2.148218 1.085262 2.155135 12 H 2.735336 2.148804 1.086747 2.138847 3.427197 13 H 1.092358 2.160203 2.675086 4.055160 4.894775 14 H 1.095939 2.170013 3.118798 4.351162 4.874792 15 H 1.092873 2.167037 3.374713 4.557074 4.911093 16 C 6.862089 5.418214 4.664538 3.415155 2.926597 17 H 6.936125 5.512801 4.537192 3.228641 3.078814 18 H 6.096329 4.709371 4.081943 3.024518 2.593191 19 C 7.917584 6.435572 5.863666 4.586715 3.723290 20 O 8.739633 7.235395 6.557521 5.199382 4.400846 21 O 8.084310 6.650163 6.315403 5.172671 4.134633 22 Cl 8.286876 6.996500 6.154144 5.109889 4.978475 6 7 8 9 10 6 O 0.000000 7 C 2.395530 0.000000 8 C 3.659459 1.390982 0.000000 9 H 4.531264 2.139578 1.086897 0.000000 10 H 2.644857 1.085600 2.150245 2.459252 0.000000 11 H 2.629735 3.389503 3.851092 4.937929 4.291816 12 H 4.524781 3.857965 3.374717 4.279380 4.943530 13 H 6.187848 4.586289 3.418480 3.754147 5.531290 14 H 6.154621 4.286700 3.024206 3.095190 5.088509 15 H 6.209472 4.115249 2.750653 2.574752 4.817541 16 C 2.170666 3.991935 5.098825 5.976589 4.231799 17 H 2.346412 4.371917 5.404204 6.379202 4.775806 18 H 2.314244 3.454883 4.407954 5.250842 3.782825 19 C 2.631650 4.550195 5.835798 6.574253 4.428779 20 O 3.143013 5.349815 6.676791 7.450858 5.223824 21 O 3.228689 4.601657 5.861359 6.431831 4.253530 22 Cl 4.420608 5.963554 6.874767 7.722572 6.238238 11 12 13 14 15 11 H 0.000000 12 H 2.457870 0.000000 13 H 4.735987 2.446506 0.000000 14 H 5.186255 3.260235 1.760045 0.000000 15 H 5.484634 3.676070 1.766077 1.759344 0.000000 16 C 3.205146 5.301630 7.114761 7.550800 7.295312 17 H 2.698011 5.021601 7.095740 7.557566 7.511778 18 H 3.055622 4.755151 6.339202 6.875170 6.438483 19 C 4.493468 6.617784 8.311001 8.542824 8.272447 20 O 4.941625 7.256612 9.128049 9.272121 9.190025 21 O 5.295945 7.161488 8.560277 8.751339 8.278497 22 Cl 4.695856 6.542369 8.320777 9.121498 8.648059 16 17 18 19 20 16 C 0.000000 17 H 1.081566 0.000000 18 H 1.079853 1.861420 0.000000 19 C 1.520369 2.247006 2.275850 0.000000 20 O 2.351114 2.580221 3.326055 1.258464 0.000000 21 O 2.377850 3.332795 2.672534 1.257445 2.254648 22 Cl 2.263478 2.540771 2.512252 2.930154 3.550002 21 22 21 O 0.000000 22 Cl 3.465868 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 -4.986561 0.739060 0.449944 2 6 0 -3.576941 0.280650 0.161499 3 6 0 -2.749974 0.982357 -0.720710 4 6 0 -1.468965 0.542677 -1.031518 5 6 0 -0.932034 -0.648504 -0.479253 6 8 0 0.260769 -1.090284 -0.810582 7 6 0 -1.768385 -1.335430 0.438819 8 6 0 -3.049032 -0.881326 0.736413 9 1 0 -3.657181 -1.446678 1.437752 10 1 0 -1.392083 -2.241534 0.903469 11 1 0 -0.856305 1.106791 -1.727376 12 1 0 -3.119864 1.894179 -1.181991 13 1 0 -5.104613 1.805642 0.245707 14 1 0 -5.720594 0.209697 -0.168159 15 1 0 -5.262839 0.565326 1.492948 16 6 0 1.829894 0.274926 -0.189424 17 1 0 1.752879 0.680591 -1.189069 18 1 0 1.106729 0.576841 0.553518 19 6 0 2.745004 -0.917242 0.040423 20 8 0 3.392848 -1.299167 -0.968618 21 8 0 2.769994 -1.414186 1.195236 22 17 0 3.212173 1.944425 0.462809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736840 0.2900141 0.2607416 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 804.1076298504 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999116 0.037548 -0.001757 -0.018804 Ang= 4.82 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. Inv3: Mode=1 IEnd= 11952048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1605 1267. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-15 for 1423 1398. Error on total polarization charges = 0.03134 SCF Done: E(RB3LYP) = -1034.73622527 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0034 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 0.13448721D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.23D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.86D+01 1.20D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.75D-01 2.17D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.76D-03 1.53D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.43D-05 6.56D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 8.01D-08 3.06D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.66D-10 1.23D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.45D-13 8.28D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.03D-16 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 247.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132660 0.000057873 -0.000013010 2 6 -0.000135055 0.000081661 -0.000028580 3 6 0.000031701 0.000104061 0.000143305 4 6 -0.000033558 -0.000343309 0.000014364 5 6 0.001817399 -0.001264702 0.001038447 6 8 -0.001441155 0.000685491 -0.001409317 7 6 0.000594369 -0.000085685 -0.000197744 8 6 0.000004481 -0.000219892 -0.000038495 9 1 -0.000073644 -0.000052559 0.000066908 10 1 0.000188305 -0.000092609 0.000147847 11 1 0.000058288 -0.000049316 -0.000153829 12 1 -0.000009297 0.000139241 -0.000080659 13 1 -0.000116517 0.000111470 -0.000053243 14 1 -0.000084716 0.000078317 -0.000042619 15 1 -0.000110510 0.000087755 0.000030680 16 6 0.002031499 -0.002847285 -0.004971546 17 1 -0.003930849 0.004582763 -0.000831963 18 1 0.000211737 -0.001850820 0.004011142 19 6 -0.000058841 -0.000186322 0.001234707 20 8 -0.000975498 0.001247388 0.000695237 21 8 0.001430966 -0.000412776 -0.000442811 22 17 0.000733555 0.000229255 0.000881178 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971546 RMS 0.001310510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004918349 RMS 0.001000135 Search for a saddle point. Step number 19 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02382 -0.01258 -0.00079 0.00009 0.00621 Eigenvalues --- 0.01431 0.01454 0.01536 0.01668 0.01742 Eigenvalues --- 0.01903 0.02101 0.02143 0.02440 0.02733 Eigenvalues --- 0.02790 0.02849 0.04328 0.05356 0.05702 Eigenvalues --- 0.05814 0.06037 0.06543 0.08072 0.08757 Eigenvalues --- 0.10441 0.10934 0.11038 0.11751 0.11851 Eigenvalues --- 0.12565 0.13710 0.14547 0.17480 0.18384 Eigenvalues --- 0.19280 0.19535 0.20498 0.21296 0.22083 Eigenvalues --- 0.29357 0.29839 0.30574 0.32119 0.33011 Eigenvalues --- 0.33094 0.33513 0.34313 0.34438 0.34548 Eigenvalues --- 0.34924 0.35042 0.35487 0.38428 0.42754 Eigenvalues --- 0.43554 0.47118 0.50339 0.51722 0.71836 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 0.61189 -0.55545 0.23857 -0.23657 0.21490 D41 A32 A34 R14 R15 1 -0.21291 -0.16341 -0.15974 -0.14722 -0.11834 RFO step: Lambda0=1.024011447D-05 Lambda=-1.26198146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.16701489 RMS(Int)= 0.02608765 Iteration 2 RMS(Cart)= 0.11824316 RMS(Int)= 0.00733178 Iteration 3 RMS(Cart)= 0.00893001 RMS(Int)= 0.00424159 Iteration 4 RMS(Cart)= 0.00003363 RMS(Int)= 0.00424153 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00424153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85365 0.00008 0.00000 -0.00027 -0.00027 2.85338 R2 2.06426 -0.00007 0.00000 -0.00066 -0.00066 2.06360 R3 2.07102 -0.00004 0.00000 0.00022 0.00022 2.07125 R4 2.06523 0.00013 0.00000 0.00050 0.00050 2.06573 R5 2.64194 0.00064 0.00000 0.00060 0.00060 2.64254 R6 2.64521 -0.00072 0.00000 0.00053 0.00052 2.64573 R7 2.62591 0.00076 0.00000 0.00555 0.00555 2.63146 R8 2.05365 0.00001 0.00000 0.00004 0.00004 2.05369 R9 2.68062 0.00031 0.00000 -0.00255 -0.00254 2.67808 R10 2.05085 -0.00002 0.00000 0.00105 0.00105 2.05190 R11 2.48391 -0.00091 0.00000 -0.00593 -0.00593 2.47798 R12 2.68195 -0.00066 0.00000 0.00233 0.00233 2.68428 R13 4.10196 0.00149 0.00000 0.00850 0.00502 4.10699 R14 4.43408 -0.00122 0.00000 -0.05238 -0.05429 4.37978 R15 4.37329 -0.00057 0.00000 0.05617 0.05448 4.42777 R16 2.62857 -0.00073 0.00000 -0.00632 -0.00632 2.62226 R17 2.05149 -0.00010 0.00000 0.00033 0.00033 2.05181 R18 2.05394 0.00002 0.00000 0.00009 0.00009 2.05402 R19 2.04386 -0.00492 0.00000 -0.01006 -0.00124 2.04262 R20 2.04063 -0.00363 0.00000 -0.00341 0.00252 2.04314 R21 2.87308 0.00090 0.00000 0.00550 0.00550 2.87858 R22 4.27735 0.00087 0.00000 -0.00642 -0.00642 4.27093 R23 2.37815 -0.00049 0.00000 -0.00053 -0.00053 2.37762 R24 2.37623 -0.00135 0.00000 0.00362 0.00362 2.37985 A1 1.94075 0.00016 0.00000 0.00442 0.00442 1.94516 A2 1.95073 0.00012 0.00000 -0.00160 -0.00160 1.94912 A3 1.94983 -0.00022 0.00000 -0.00300 -0.00300 1.94682 A4 1.86899 0.00001 0.00000 0.00135 0.00135 1.87034 A5 1.88214 -0.00004 0.00000 0.00070 0.00070 1.88284 A6 1.86727 -0.00003 0.00000 -0.00185 -0.00186 1.86542 A7 2.11803 0.00103 0.00000 0.00892 0.00892 2.12695 A8 2.12420 -0.00087 0.00000 -0.01026 -0.01026 2.11394 A9 2.04063 -0.00016 0.00000 0.00129 0.00128 2.04191 A10 2.12660 0.00013 0.00000 0.00262 0.00261 2.12921 A11 2.08018 -0.00016 0.00000 -0.00262 -0.00261 2.07757 A12 2.07638 0.00003 0.00000 -0.00002 -0.00002 2.07636 A13 2.12653 -0.00053 0.00000 -0.00619 -0.00619 2.12034 A14 2.09367 0.00010 0.00000 0.00481 0.00481 2.09848 A15 2.06285 0.00043 0.00000 0.00136 0.00136 2.06421 A16 2.12655 0.00308 0.00000 0.02146 0.02144 2.14799 A17 2.02109 -0.00023 0.00000 0.00153 0.00152 2.02261 A18 2.13549 -0.00284 0.00000 -0.02307 -0.02308 2.11241 A19 1.95246 -0.00014 0.00000 0.08329 0.07581 2.02828 A20 1.94343 -0.00038 0.00000 0.25577 0.24595 2.18938 A21 1.51178 0.00089 0.00000 0.01141 0.03916 1.55094 A22 0.82159 -0.00158 0.00000 -0.00537 -0.00165 0.81994 A23 2.12109 0.00090 0.00000 0.00471 0.00470 2.12579 A24 2.06757 -0.00068 0.00000 -0.00832 -0.00833 2.05923 A25 2.09445 -0.00021 0.00000 0.00349 0.00347 2.09792 A26 2.12981 -0.00010 0.00000 -0.00425 -0.00425 2.12556 A27 2.07806 0.00014 0.00000 0.00222 0.00222 2.08028 A28 2.07532 -0.00005 0.00000 0.00203 0.00203 2.07735 A29 1.55599 0.00184 0.00000 -0.00650 -0.00514 1.55085 A30 2.07526 0.00024 0.00000 -0.00976 -0.00754 2.06772 A31 2.06769 0.00173 0.00000 0.03098 0.03313 2.10081 A32 1.60397 -0.00060 0.00000 -0.01410 -0.01298 1.59099 A33 2.11567 -0.00167 0.00000 -0.02318 -0.02785 2.08782 A34 1.57530 0.00096 0.00000 0.03256 0.03359 1.60889 A35 1.73881 -0.00159 0.00000 -0.01168 -0.01181 1.72700 A36 2.01154 0.00300 0.00000 0.01848 0.01848 2.03001 A37 2.04957 -0.00235 0.00000 -0.01765 -0.01766 2.03191 A38 2.22206 -0.00064 0.00000 -0.00080 -0.00080 2.22126 A39 3.29480 0.00024 0.00000 -0.01818 -0.01695 3.27784 A40 3.17293 -0.00069 0.00000 -0.05512 -0.05557 3.11736 D1 -0.40346 -0.00007 0.00000 0.01597 0.01597 -0.38750 D2 2.76649 -0.00015 0.00000 0.01831 0.01831 2.78480 D3 1.68422 0.00013 0.00000 0.01961 0.01960 1.70382 D4 -1.42902 0.00005 0.00000 0.02194 0.02194 -1.40707 D5 -2.50726 0.00002 0.00000 0.01408 0.01408 -2.49318 D6 0.66269 -0.00006 0.00000 0.01642 0.01643 0.67911 D7 -3.09938 -0.00021 0.00000 0.00837 0.00839 -3.09098 D8 0.03557 -0.00007 0.00000 0.00530 0.00530 0.04087 D9 0.01516 -0.00015 0.00000 0.00595 0.00596 0.02111 D10 -3.13308 -0.00000 0.00000 0.00287 0.00286 -3.13022 D11 3.10110 0.00037 0.00000 -0.00588 -0.00586 3.09525 D12 -0.04138 0.00014 0.00000 -0.00167 -0.00166 -0.04303 D13 -0.01333 0.00027 0.00000 -0.00377 -0.00375 -0.01708 D14 3.12738 0.00004 0.00000 0.00044 0.00044 3.12782 D15 0.00875 -0.00017 0.00000 -0.00087 -0.00089 0.00786 D16 3.13210 0.00016 0.00000 -0.00156 -0.00159 3.13051 D17 -3.12621 -0.00031 0.00000 0.00220 0.00221 -3.12400 D18 -0.00286 0.00002 0.00000 0.00152 0.00151 -0.00135 D19 3.09752 0.00058 0.00000 -0.01488 -0.01497 3.08255 D20 -0.03311 0.00035 0.00000 -0.00617 -0.00614 -0.03925 D21 -0.02614 0.00026 0.00000 -0.01425 -0.01432 -0.04046 D22 3.12642 0.00003 0.00000 -0.00554 -0.00549 3.12092 D23 1.12543 -0.00066 0.00000 0.15697 0.14972 1.27515 D24 0.61126 0.00061 0.00000 0.11571 0.13206 0.74331 D25 1.32547 -0.00049 0.00000 -0.02155 -0.03065 1.29482 D26 -2.02784 -0.00039 0.00000 0.14787 0.14062 -1.88722 D27 -2.54202 0.00088 0.00000 0.10661 0.12296 -2.41906 D28 -1.82781 -0.00022 0.00000 -0.03066 -0.03975 -1.86755 D29 0.03483 -0.00019 0.00000 0.00849 0.00851 0.04334 D30 -3.11970 -0.00004 0.00000 -0.00181 -0.00174 -3.12144 D31 -3.09574 -0.00047 0.00000 0.01694 0.01684 -3.07890 D32 0.03292 -0.00031 0.00000 0.00664 0.00659 0.03951 D33 2.56350 -0.00072 0.00000 -0.43567 -0.42872 2.13478 D34 -0.01245 -0.00011 0.00000 -0.00355 -0.00356 -0.01601 D35 3.13003 0.00013 0.00000 -0.00775 -0.00775 3.12228 D36 -3.14090 -0.00026 0.00000 0.00699 0.00699 -3.13391 D37 0.00157 -0.00003 0.00000 0.00279 0.00280 0.00437 D38 1.52448 0.00004 0.00000 -0.01023 -0.01087 1.51361 D39 -1.61074 -0.00046 0.00000 -0.01471 -0.01536 -1.62610 D40 0.05296 -0.00045 0.00000 0.02934 0.03031 0.08328 D41 -3.08225 -0.00096 0.00000 0.02486 0.02583 -3.05643 D42 2.95559 0.00099 0.00000 0.01887 0.01874 2.97434 D43 -0.17962 0.00048 0.00000 0.01439 0.01426 -0.16537 D44 -1.64845 0.00073 0.00000 0.04489 0.04470 -1.60375 D45 1.49952 0.00023 0.00000 0.04040 0.04021 1.53973 Item Value Threshold Converged? Maximum Force 0.004918 0.000002 NO RMS Force 0.001000 0.000001 NO Maximum Displacement 1.172506 0.000006 NO RMS Displacement 0.270498 0.000004 NO Predicted change in Energy=-2.215692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132860 0.023403 0.020872 2 6 0 0.017587 0.010570 1.523248 3 6 0 1.250834 -0.222933 2.139708 4 6 0 1.381885 -0.294151 3.524206 5 6 0 0.264322 -0.142043 4.382288 6 8 0 0.340460 -0.267092 5.685382 7 6 0 -0.974316 0.134510 3.744321 8 6 0 -1.087183 0.197524 2.362716 9 1 0 -2.060878 0.394437 1.921594 10 1 0 -1.849628 0.276444 4.370888 11 1 0 2.351901 -0.487075 3.972373 12 1 0 2.132518 -0.361948 1.519731 13 1 0 0.819674 0.223703 -0.474145 14 1 0 -0.498150 -0.938171 -0.357646 15 1 0 -0.846783 0.784545 -0.304588 16 6 0 1.318212 1.355866 6.749969 17 1 0 2.029944 0.588920 7.021248 18 1 0 1.404788 1.818308 5.776513 19 6 0 0.045259 1.547920 7.564269 20 8 0 -0.068681 0.838058 8.596811 21 8 0 -0.776063 2.397222 7.128256 22 17 0 2.597382 2.949026 7.716162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509945 0.000000 3 C 2.542589 1.398372 0.000000 4 C 3.829967 2.440901 1.392508 0.000000 5 C 4.382588 2.873722 2.451308 1.417177 0.000000 6 O 5.691669 4.183862 3.660947 2.399163 1.311293 7 C 3.818962 2.435652 2.766557 2.404971 1.420460 8 C 2.534814 1.400063 2.385967 2.772563 2.453680 9 H 2.732702 2.150825 3.375819 3.859422 3.427737 10 H 4.683371 3.415587 3.852325 3.388972 2.155005 11 H 4.695635 3.419778 2.154247 1.085819 2.155240 12 H 2.743540 2.147491 1.086768 2.141487 3.425310 13 H 1.092009 2.162949 2.686562 4.070757 4.901748 14 H 1.096056 2.168838 3.131660 4.360971 4.866432 15 H 1.093136 2.164984 3.374847 4.559628 4.905091 16 C 7.011548 5.551582 4.873566 3.623832 2.993381 17 H 7.348659 5.883203 5.009545 3.664573 3.258195 18 H 6.222014 4.825195 4.173334 3.088025 2.662236 19 C 7.697969 6.233631 5.832254 4.637015 3.609566 20 O 8.614784 7.122322 6.675402 5.396051 4.339780 21 O 7.520880 6.143461 5.988250 4.988929 3.882088 22 Cl 8.673579 7.324073 6.555254 5.437658 5.110048 6 7 8 9 10 6 O 0.000000 7 C 2.378579 0.000000 8 C 3.646114 1.387640 0.000000 9 H 4.513330 2.137876 1.086943 0.000000 10 H 2.611477 1.085773 2.149490 2.461218 0.000000 11 H 2.651167 3.391473 3.858363 4.945237 4.288895 12 H 4.535760 3.853270 3.374924 4.279974 4.939042 13 H 6.197605 4.584956 3.418270 3.750506 5.531935 14 H 6.137736 4.266558 3.006182 3.068044 5.065651 15 H 6.196388 4.102740 2.741696 2.565559 4.808736 16 C 2.173324 3.972570 5.135725 5.971247 4.106140 17 H 2.317682 4.468816 5.618861 6.540575 4.708835 18 H 2.343073 3.553184 4.526685 5.375747 3.865792 19 C 2.628998 4.198722 5.492008 6.132383 3.924912 20 O 3.140887 4.986161 6.349139 6.980270 4.620130 21 O 3.229099 4.075560 5.257932 5.724616 3.640511 22 Cl 4.422802 6.037718 7.057349 7.861446 6.173285 11 12 13 14 15 11 H 0.000000 12 H 2.465611 0.000000 13 H 4.756516 2.458066 0.000000 14 H 5.203398 3.282834 1.760734 0.000000 15 H 5.490081 3.676794 1.766458 1.758440 0.000000 16 C 3.489983 5.565013 7.329267 7.686350 7.401376 17 H 3.249163 5.584027 7.601254 7.948041 7.872845 18 H 3.076806 4.837696 6.477334 6.989082 6.566432 19 C 4.729008 6.673881 8.183482 8.320618 7.955965 20 O 5.385222 7.508019 9.135034 9.139023 8.935502 21 O 5.297445 6.894086 8.066417 8.200050 7.606109 22 Cl 5.087534 7.040909 8.812988 9.480454 8.993312 16 17 18 19 20 16 C 0.000000 17 H 1.080908 0.000000 18 H 1.081186 1.857843 0.000000 19 C 1.523279 2.270138 2.262189 0.000000 20 O 2.366944 2.636038 3.329576 1.258185 0.000000 21 O 2.369285 3.339922 2.630297 1.259361 2.255667 22 Cl 2.260080 2.524875 2.542251 2.915390 3.512780 21 22 21 O 0.000000 22 Cl 3.468465 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 -5.003508 0.518115 0.696913 2 6 0 -3.586487 0.243144 0.253771 3 6 0 -2.861646 1.160663 -0.513178 4 6 0 -1.576509 0.885307 -0.973264 5 6 0 -0.938865 -0.349051 -0.693690 6 8 0 0.243100 -0.666615 -1.164435 7 6 0 -1.670666 -1.254876 0.119732 8 6 0 -2.952411 -0.965489 0.565746 9 1 0 -3.478337 -1.699239 1.171104 10 1 0 -1.206043 -2.203478 0.371094 11 1 0 -1.043436 1.614713 -1.575595 12 1 0 -3.318027 2.114110 -0.765609 13 1 0 -5.220631 1.588319 0.699223 14 1 0 -5.734706 0.041186 0.034172 15 1 0 -5.190660 0.135542 1.703669 16 6 0 1.939097 0.357122 -0.270626 17 1 0 2.073712 0.751042 -1.268157 18 1 0 1.202636 0.820198 0.371362 19 6 0 2.520260 -0.999482 0.106539 20 8 0 3.226066 -1.566269 -0.767314 21 8 0 2.239278 -1.429356 1.256429 22 17 0 3.590138 1.680165 0.524097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3355060 0.2847268 0.2606432 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 804.6369944464 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998408 -0.053784 -0.001236 0.016970 Ang= -6.47 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. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1542 1402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1448 949. Error on total polarization charges = 0.03108 SCF Done: E(RB3LYP) = -1034.73622430 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0034 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 0.11447117D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.60D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.44D+01 1.08D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.27D+00 1.84D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.20D-02 1.20D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 5.34D-05 1.08D-03. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.21D-07 4.76D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.39D-10 1.35D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.42D-13 1.05D-07. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 9.18D-16 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 251.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169257 -0.000018134 -0.000061323 2 6 0.000134438 0.000173615 -0.000013914 3 6 0.000026825 -0.000129602 0.000063232 4 6 -0.000089083 0.000254657 -0.000180512 5 6 -0.002658666 0.000249578 0.000454595 6 8 0.001945543 -0.000967312 0.000841708 7 6 0.000024693 -0.000446763 -0.000156460 8 6 -0.000017410 -0.000092338 -0.000101245 9 1 0.000045518 0.000018457 -0.000097124 10 1 0.000216341 -0.000034487 -0.000246711 11 1 0.000019068 -0.000045782 -0.000569688 12 1 0.000071422 0.000071371 0.000044650 13 1 0.000148534 0.000106285 -0.000030353 14 1 0.000107997 0.000092176 -0.000070425 15 1 0.000118791 0.000079692 -0.000036884 16 6 0.002322019 -0.002112533 -0.002946319 17 1 -0.004203670 0.003713461 -0.000883206 18 1 0.000099857 -0.001365233 0.004181670 19 6 -0.000594413 0.000032134 -0.000077429 20 8 0.000261670 0.001279857 -0.000850483 21 8 0.001510744 -0.001225388 0.001086696 22 17 0.000340526 0.000366289 -0.000350475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203670 RMS 0.001180805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004435707 RMS 0.000918176 Search for a saddle point. Step number 20 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02291 0.00009 0.00071 0.00724 0.01173 Eigenvalues --- 0.01425 0.01458 0.01551 0.01737 0.01841 Eigenvalues --- 0.01909 0.02105 0.02156 0.02394 0.02592 Eigenvalues --- 0.02771 0.02785 0.04402 0.05690 0.05698 Eigenvalues --- 0.05827 0.05983 0.06985 0.08311 0.08650 Eigenvalues --- 0.10531 0.10952 0.11741 0.11852 0.12545 Eigenvalues --- 0.12855 0.13727 0.14551 0.17735 0.18808 Eigenvalues --- 0.19285 0.19590 0.20303 0.21883 0.22580 Eigenvalues --- 0.29849 0.30137 0.30585 0.32106 0.33084 Eigenvalues --- 0.33352 0.33598 0.34281 0.34459 0.34483 Eigenvalues --- 0.34915 0.35068 0.35560 0.38827 0.42803 Eigenvalues --- 0.43464 0.47267 0.50067 0.52356 0.71452 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.62278 0.53567 0.24927 -0.23414 0.22452 D42 A32 A34 R14 R15 1 -0.20939 0.16413 0.15535 0.13525 0.13013 RFO step: Lambda0=6.233635833D-07 Lambda=-9.48303987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13245496 RMS(Int)= 0.00454896 Iteration 2 RMS(Cart)= 0.00731927 RMS(Int)= 0.00013148 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00013128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85338 0.00014 0.00000 0.00043 0.00043 2.85381 R2 2.06360 0.00016 0.00000 0.00042 0.00042 2.06402 R3 2.07125 -0.00009 0.00000 -0.00036 -0.00036 2.07088 R4 2.06573 -0.00001 0.00000 0.00006 0.00006 2.06579 R5 2.64254 -0.00077 0.00000 -0.00061 -0.00061 2.64193 R6 2.64573 0.00043 0.00000 -0.00026 -0.00025 2.64548 R7 2.63146 -0.00069 0.00000 -0.00257 -0.00257 2.62889 R8 2.05369 0.00002 0.00000 0.00003 0.00003 2.05372 R9 2.67808 0.00055 0.00000 0.00286 0.00286 2.68093 R10 2.05190 -0.00021 0.00000 -0.00091 -0.00091 2.05099 R11 2.47798 0.00111 0.00000 0.00118 0.00118 2.47916 R12 2.68428 0.00029 0.00000 -0.00145 -0.00145 2.68283 R13 4.10699 0.00157 0.00000 0.02553 0.02543 4.13241 R14 4.37978 -0.00106 0.00000 0.00728 0.00753 4.38731 R15 4.42777 -0.00068 0.00000 -0.01137 -0.01143 4.41634 R16 2.62226 0.00093 0.00000 0.00322 0.00322 2.62548 R17 2.05181 -0.00032 0.00000 -0.00050 -0.00050 2.05131 R18 2.05402 0.00001 0.00000 0.00003 0.00003 2.05406 R19 2.04262 -0.00444 0.00000 -0.01597 -0.01626 2.02636 R20 2.04314 -0.00393 0.00000 -0.01320 -0.01313 2.03001 R21 2.87858 -0.00090 0.00000 -0.00481 -0.00481 2.87377 R22 4.27093 0.00030 0.00000 -0.00683 -0.00683 4.26410 R23 2.37762 -0.00145 0.00000 -0.00143 -0.00143 2.37619 R24 2.37985 -0.00218 0.00000 -0.00326 -0.00326 2.37658 A1 1.94516 -0.00015 0.00000 -0.00313 -0.00313 1.94204 A2 1.94912 0.00020 0.00000 0.00317 0.00317 1.95229 A3 1.94682 0.00004 0.00000 0.00062 0.00062 1.94744 A4 1.87034 -0.00003 0.00000 0.00007 0.00007 1.87040 A5 1.88284 -0.00007 0.00000 -0.00162 -0.00162 1.88122 A6 1.86542 0.00001 0.00000 0.00088 0.00087 1.86629 A7 2.12695 -0.00076 0.00000 -0.00376 -0.00375 2.12320 A8 2.11394 0.00098 0.00000 0.00571 0.00572 2.11966 A9 2.04191 -0.00022 0.00000 -0.00178 -0.00181 2.04010 A10 2.12921 0.00009 0.00000 -0.00059 -0.00063 2.12859 A11 2.07757 0.00003 0.00000 0.00124 0.00124 2.07881 A12 2.07636 -0.00011 0.00000 -0.00059 -0.00058 2.07578 A13 2.12034 0.00091 0.00000 0.00435 0.00429 2.12464 A14 2.09848 -0.00098 0.00000 -0.00624 -0.00625 2.09223 A15 2.06421 0.00008 0.00000 0.00210 0.00209 2.06630 A16 2.14799 -0.00224 0.00000 -0.00913 -0.00916 2.13883 A17 2.02261 -0.00083 0.00000 -0.00312 -0.00320 2.01941 A18 2.11241 0.00307 0.00000 0.01257 0.01253 2.12494 A19 2.02828 -0.00137 0.00000 -0.06369 -0.06367 1.96460 A20 2.18938 -0.00092 0.00000 -0.03962 -0.04019 2.14919 A21 1.55094 -0.00044 0.00000 -0.06144 -0.06126 1.48969 A22 0.81994 -0.00135 0.00000 -0.00419 -0.00425 0.81569 A23 2.12579 -0.00012 0.00000 -0.00040 -0.00045 2.12534 A24 2.05923 0.00014 0.00000 0.00355 0.00353 2.06276 A25 2.09792 -0.00002 0.00000 -0.00284 -0.00286 2.09506 A26 2.12556 0.00018 0.00000 0.00256 0.00253 2.12809 A27 2.08028 -0.00020 0.00000 -0.00120 -0.00120 2.07908 A28 2.07735 0.00002 0.00000 -0.00134 -0.00134 2.07601 A29 1.55085 0.00166 0.00000 0.02193 0.02201 1.57285 A30 2.06772 0.00101 0.00000 0.00605 0.00614 2.07386 A31 2.10081 -0.00101 0.00000 -0.01326 -0.01356 2.08725 A32 1.59099 0.00008 0.00000 0.00299 0.00320 1.59419 A33 2.08782 0.00022 0.00000 0.00763 0.00783 2.09565 A34 1.60889 -0.00076 0.00000 -0.01379 -0.01383 1.59506 A35 1.72700 -0.00015 0.00000 0.00919 0.00920 1.73619 A36 2.03001 0.00013 0.00000 -0.00335 -0.00335 2.02666 A37 2.03191 0.00010 0.00000 0.00447 0.00447 2.03638 A38 2.22126 -0.00023 0.00000 -0.00112 -0.00112 2.22014 A39 3.27784 0.00151 0.00000 0.03112 0.03120 3.30905 A40 3.11736 0.00035 0.00000 0.01468 0.01455 3.13191 D1 -0.38750 -0.00000 0.00000 0.01233 0.01233 -0.37517 D2 2.78480 -0.00009 0.00000 0.00518 0.00518 2.78998 D3 1.70382 -0.00001 0.00000 0.01244 0.01243 1.71625 D4 -1.40707 -0.00010 0.00000 0.00528 0.00529 -1.40179 D5 -2.49318 0.00016 0.00000 0.01613 0.01613 -2.47705 D6 0.67911 0.00007 0.00000 0.00898 0.00898 0.68809 D7 -3.09098 -0.00039 0.00000 -0.01863 -0.01860 -3.10959 D8 0.04087 -0.00012 0.00000 -0.01176 -0.01176 0.02911 D9 0.02111 -0.00028 0.00000 -0.01163 -0.01164 0.00947 D10 -3.13022 -0.00001 0.00000 -0.00476 -0.00479 -3.13501 D11 3.09525 0.00035 0.00000 0.01955 0.01957 3.11482 D12 -0.04303 0.00010 0.00000 0.01069 0.01071 -0.03232 D13 -0.01708 0.00028 0.00000 0.01277 0.01280 -0.00429 D14 3.12782 0.00002 0.00000 0.00391 0.00393 3.13175 D15 0.00786 -0.00001 0.00000 -0.00643 -0.00646 0.00141 D16 3.13051 0.00029 0.00000 0.00646 0.00640 3.13691 D17 -3.12400 -0.00028 0.00000 -0.01331 -0.01330 -3.13730 D18 -0.00135 0.00003 0.00000 -0.00042 -0.00045 -0.00180 D19 3.08255 0.00074 0.00000 0.04083 0.04074 3.12329 D20 -0.03925 0.00031 0.00000 0.02247 0.02251 -0.01674 D21 -0.04046 0.00045 0.00000 0.02828 0.02816 -0.01230 D22 3.12092 0.00002 0.00000 0.00992 0.00994 3.13086 D23 1.27515 -0.00104 0.00000 -0.14019 -0.13987 1.13529 D24 0.74331 0.00081 0.00000 -0.10698 -0.10749 0.63582 D25 1.29482 -0.00102 0.00000 -0.15226 -0.15213 1.14269 D26 -1.88722 -0.00064 0.00000 -0.12111 -0.12074 -2.00796 D27 -2.41906 0.00122 0.00000 -0.08790 -0.08837 -2.50743 D28 -1.86755 -0.00061 0.00000 -0.13317 -0.13301 -2.00056 D29 0.04334 -0.00034 0.00000 -0.02148 -0.02146 0.02188 D30 -3.12144 -0.00001 0.00000 -0.00582 -0.00575 -3.12718 D31 -3.07890 -0.00069 0.00000 -0.03917 -0.03926 -3.11816 D32 0.03951 -0.00036 0.00000 -0.02351 -0.02355 0.01596 D33 2.13478 0.00019 0.00000 -0.01973 -0.02026 2.11452 D34 -0.01601 0.00002 0.00000 0.00405 0.00407 -0.01194 D35 3.12228 0.00027 0.00000 0.01290 0.01292 3.13520 D36 -3.13391 -0.00032 0.00000 -0.01203 -0.01202 3.13726 D37 0.00437 -0.00007 0.00000 -0.00318 -0.00316 0.00121 D38 1.51361 0.00039 0.00000 0.01235 0.01225 1.52586 D39 -1.62610 -0.00013 0.00000 0.00996 0.00987 -1.61623 D40 0.08328 -0.00018 0.00000 0.00378 0.00384 0.08711 D41 -3.05643 -0.00071 0.00000 0.00139 0.00145 -3.05498 D42 2.97434 0.00098 0.00000 0.00659 0.00660 2.98093 D43 -0.16537 0.00045 0.00000 0.00420 0.00421 -0.16116 D44 -1.60375 0.00005 0.00000 -0.00234 -0.00230 -1.60605 D45 1.53973 -0.00048 0.00000 -0.00472 -0.00469 1.53504 Item Value Threshold Converged? Maximum Force 0.004436 0.000002 NO RMS Force 0.000918 0.000001 NO Maximum Displacement 0.479159 0.000006 NO RMS Displacement 0.134679 0.000004 NO Predicted change in Energy=-5.292509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078078 0.109029 0.057873 2 6 0 0.013015 0.025364 1.562971 3 6 0 1.236480 -0.155152 2.214962 4 6 0 1.323542 -0.270561 3.598578 5 6 0 0.172595 -0.212964 4.426035 6 8 0 0.233985 -0.339990 5.730344 7 6 0 -1.060506 -0.009864 3.752433 8 6 0 -1.129363 0.097336 2.368942 9 1 0 -2.098765 0.246507 1.900444 10 1 0 -1.965678 0.054355 4.348138 11 1 0 2.290867 -0.414297 4.069297 12 1 0 2.147205 -0.209778 1.624457 13 1 0 0.881442 0.389475 -0.382179 14 1 0 -0.370338 -0.848854 -0.387055 15 1 0 -0.819483 0.846937 -0.259663 16 6 0 1.328925 1.296226 6.682133 17 1 0 1.978054 0.507114 7.007360 18 1 0 1.428123 1.668270 5.679275 19 6 0 0.098924 1.644339 7.505869 20 8 0 -0.029542 1.030176 8.595557 21 8 0 -0.675244 2.511426 7.025801 22 17 0 2.754064 2.861948 7.462602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510171 0.000000 3 C 2.539859 1.398050 0.000000 4 C 3.826907 2.439006 1.391148 0.000000 5 C 4.387180 2.877395 2.454391 1.418689 0.000000 6 O 5.698765 4.189190 3.660201 2.395074 1.311917 7 C 3.824797 2.438736 2.767864 2.403189 1.419693 8 C 2.538972 1.399928 2.384256 2.768410 2.454182 9 H 2.738092 2.149979 3.374035 3.855282 3.427652 10 H 4.687472 3.416610 3.853329 3.389156 2.156325 11 H 4.687994 3.415199 2.148825 1.085336 2.157515 12 H 2.740019 2.147984 1.086784 2.139922 3.427525 13 H 1.092233 2.161099 2.677277 4.059252 4.897379 14 H 1.095864 2.171133 3.135854 4.369087 4.885178 15 H 1.093169 2.165647 3.369708 4.552733 4.905443 16 C 6.875312 5.436225 4.697943 3.458781 2.950379 17 H 7.258203 5.808170 4.894447 3.557100 3.231321 18 H 6.024950 4.652486 3.919574 2.845927 2.585731 19 C 7.606651 6.160073 5.703148 4.520338 3.597274 20 O 8.587369 7.104135 6.612096 5.337842 4.355591 21 O 7.394602 6.041252 5.823187 4.845664 3.860042 22 Cl 8.392234 7.096845 6.240487 5.175875 5.033866 6 7 8 9 10 6 O 0.000000 7 C 2.386801 0.000000 8 C 3.653627 1.389345 0.000000 9 H 4.522591 2.138591 1.086960 0.000000 10 H 2.627645 1.085507 2.149066 2.458829 0.000000 11 H 2.644875 3.390527 3.853693 4.940593 4.291336 12 H 4.531630 3.854562 3.374088 4.279325 4.940041 13 H 6.189851 4.585373 3.420139 3.756653 5.531211 14 H 6.168202 4.279672 3.011132 3.069190 5.077691 15 H 6.196674 4.109637 2.750908 2.581307 4.813915 16 C 2.186779 3.999800 5.107263 5.976247 4.224238 17 H 2.321667 4.482707 5.598114 6.539798 4.778020 18 H 2.337025 3.566809 4.468430 5.360962 3.986795 19 C 2.666139 4.262505 5.503628 6.180984 4.094130 20 O 3.186888 5.059686 6.391442 7.051266 4.768797 21 O 3.261209 4.149732 5.265016 5.781484 3.856462 22 Cl 4.427632 6.046784 6.976349 7.831224 6.313353 11 12 13 14 15 11 H 0.000000 12 H 2.457582 0.000000 13 H 4.737950 2.447008 0.000000 14 H 5.208640 3.285213 1.760805 0.000000 15 H 5.477671 3.669848 1.765623 1.758882 0.000000 16 C 3.267742 5.340198 7.136312 7.580389 7.280526 17 H 3.095007 5.433064 7.471391 7.875974 7.794313 18 H 2.770098 4.526112 6.218955 6.809606 6.402913 19 C 4.566468 6.498016 8.025479 8.290625 7.860204 20 O 5.287517 7.407560 9.046554 9.183367 8.892272 21 O 5.108678 6.674255 7.861560 8.144623 7.474578 22 Cl 4.739499 6.624780 8.435664 9.227624 8.744362 16 17 18 19 20 16 C 0.000000 17 H 1.072305 0.000000 18 H 1.074236 1.847841 0.000000 19 C 1.520732 2.252315 2.259157 0.000000 20 O 2.361654 2.612740 3.322146 1.257427 0.000000 21 O 2.368864 3.325297 2.635944 1.257633 2.252814 22 Cl 2.256465 2.520848 2.522547 2.921337 3.519580 21 22 21 O 0.000000 22 Cl 3.474740 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 -4.889832 0.675524 0.720256 2 6 0 -3.511027 0.284809 0.243963 3 6 0 -2.718395 1.159577 -0.505075 4 6 0 -1.462846 0.793015 -0.978915 5 6 0 -0.917030 -0.492393 -0.728937 6 8 0 0.256320 -0.861798 -1.184915 7 6 0 -1.724141 -1.363382 0.049187 8 6 0 -2.978538 -0.982427 0.509231 9 1 0 -3.560209 -1.688306 1.096492 10 1 0 -1.339419 -2.352669 0.276398 11 1 0 -0.877768 1.497801 -1.561080 12 1 0 -3.094031 2.154981 -0.726814 13 1 0 -5.006652 1.761142 0.747846 14 1 0 -5.674713 0.282325 0.064303 15 1 0 -5.092120 0.292298 1.723867 16 6 0 1.895973 0.297263 -0.318822 17 1 0 2.069607 0.579913 -1.338527 18 1 0 1.113982 0.789483 0.229076 19 6 0 2.517614 -0.980705 0.222461 20 8 0 3.294097 -1.591279 -0.555610 21 8 0 2.201211 -1.310189 1.394200 22 17 0 3.422214 1.790674 0.410526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708358 0.2971790 0.2680777 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 807.6014133139 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.30D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999458 0.032727 0.003369 -0.001424 Ang= 3.77 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. Inv3: Mode=1 IEnd= 12024012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1728 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1451 892. Error on total polarization charges = 0.03103 SCF Done: E(RB3LYP) = -1034.73673358 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0034 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 0.12136101D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.34D+02 1.24D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.47D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.07D+00 1.65D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 8.15D-03 1.21D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.32D-05 9.34D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 7.52D-08 4.35D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.46D-10 1.13D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.71D-13 6.32D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 5.32D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 248.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005997 0.000038943 -0.000005583 2 6 0.000072508 -0.000038567 0.000025447 3 6 -0.000090332 0.000013562 -0.000042838 4 6 0.000017107 0.000113566 -0.000126380 5 6 -0.000164007 -0.000205761 0.000106569 6 8 0.000116917 0.000121925 -0.000280233 7 6 -0.000141399 -0.000240699 -0.000353699 8 6 -0.000008683 -0.000021995 0.000014130 9 1 -0.000017232 -0.000037320 0.000016089 10 1 0.000044280 -0.000025117 -0.000020923 11 1 0.000032773 -0.000046784 -0.000000014 12 1 0.000012242 0.000035436 -0.000007852 13 1 -0.000007634 0.000017266 -0.000003466 14 1 0.000006402 0.000012037 -0.000019838 15 1 -0.000008110 0.000010749 -0.000000419 16 6 -0.000016052 0.000149179 0.000035465 17 1 0.000160875 -0.000312972 0.000151485 18 1 0.000062950 0.000047228 -0.000058760 19 6 0.000028050 -0.000035477 0.000112593 20 8 -0.000019612 0.000210296 0.000509355 21 8 0.000101666 0.000132747 -0.000012653 22 17 -0.000176713 0.000061759 -0.000038478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509355 RMS 0.000123963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001113083 RMS 0.000198593 Search for a saddle point. Step number 21 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02297 -0.00007 0.00012 0.00262 0.00741 Eigenvalues --- 0.01405 0.01445 0.01553 0.01745 0.01855 Eigenvalues --- 0.01913 0.02095 0.02148 0.02454 0.02760 Eigenvalues --- 0.02782 0.03196 0.04437 0.05269 0.05706 Eigenvalues --- 0.05811 0.06012 0.06768 0.08250 0.08637 Eigenvalues --- 0.10528 0.10951 0.11742 0.11846 0.12166 Eigenvalues --- 0.12556 0.13735 0.14541 0.17675 0.18662 Eigenvalues --- 0.19287 0.19570 0.20548 0.21680 0.22548 Eigenvalues --- 0.29710 0.29948 0.32043 0.32137 0.33039 Eigenvalues --- 0.33456 0.33712 0.34338 0.34448 0.34910 Eigenvalues --- 0.35069 0.35490 0.35937 0.38567 0.42749 Eigenvalues --- 0.43498 0.47135 0.50624 0.51985 0.72118 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.61977 0.54503 -0.23981 0.23797 -0.21979 D41 A32 A34 R15 R14 1 0.21794 0.16201 0.16198 0.13241 0.12836 RFO step: Lambda0=4.228639908D-06 Lambda=-3.94076426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14252252 RMS(Int)= 0.04589466 Iteration 2 RMS(Cart)= 0.12771369 RMS(Int)= 0.00515368 Iteration 3 RMS(Cart)= 0.00670455 RMS(Int)= 0.00003151 Iteration 4 RMS(Cart)= 0.00002019 RMS(Int)= 0.00003049 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85381 0.00004 0.00000 0.00028 0.00028 2.85408 R2 2.06402 0.00001 0.00000 0.00040 0.00040 2.06442 R3 2.07088 -0.00001 0.00000 0.00031 0.00031 2.07119 R4 2.06579 0.00001 0.00000 -0.00046 -0.00046 2.06533 R5 2.64193 -0.00009 0.00000 -0.00052 -0.00052 2.64141 R6 2.64548 -0.00000 0.00000 -0.00040 -0.00040 2.64508 R7 2.62889 0.00004 0.00000 0.00029 0.00028 2.62917 R8 2.05372 0.00001 0.00000 0.00022 0.00022 2.05395 R9 2.68093 0.00014 0.00000 0.00346 0.00345 2.68439 R10 2.05099 0.00003 0.00000 -0.00050 -0.00050 2.05049 R11 2.47916 0.00041 0.00000 -0.00066 -0.00066 2.47850 R12 2.68283 0.00027 0.00000 0.00028 0.00027 2.68311 R13 4.13241 0.00073 0.00000 0.00072 0.00070 4.13311 R14 4.38731 0.00005 0.00000 0.01082 0.01085 4.39817 R15 4.41634 -0.00019 0.00000 -0.02363 -0.02362 4.39272 R16 2.62548 -0.00000 0.00000 -0.00054 -0.00054 2.62495 R17 2.05131 -0.00005 0.00000 -0.00004 -0.00004 2.05127 R18 2.05406 0.00001 0.00000 -0.00010 -0.00010 2.05396 R19 2.02636 0.00024 0.00000 0.00018 0.00013 2.02650 R20 2.03001 0.00015 0.00000 -0.00124 -0.00122 2.02879 R21 2.87377 0.00031 0.00000 0.00373 0.00373 2.87750 R22 4.26410 -0.00009 0.00000 0.00782 0.00782 4.27193 R23 2.37619 0.00034 0.00000 -0.00005 -0.00005 2.37614 R24 2.37658 0.00004 0.00000 -0.00079 -0.00079 2.37579 A1 1.94204 -0.00001 0.00000 0.00122 0.00122 1.94326 A2 1.95229 0.00005 0.00000 0.00178 0.00178 1.95407 A3 1.94744 -0.00001 0.00000 -0.00214 -0.00214 1.94530 A4 1.87040 -0.00001 0.00000 -0.00133 -0.00133 1.86908 A5 1.88122 -0.00001 0.00000 -0.00029 -0.00029 1.88093 A6 1.86629 -0.00001 0.00000 0.00070 0.00070 1.86700 A7 2.12320 -0.00000 0.00000 0.00077 0.00078 2.12398 A8 2.11966 0.00003 0.00000 0.00106 0.00107 2.12073 A9 2.04010 -0.00003 0.00000 -0.00185 -0.00186 2.03824 A10 2.12859 0.00006 0.00000 0.00247 0.00244 2.13102 A11 2.07881 -0.00003 0.00000 -0.00022 -0.00020 2.07861 A12 2.07578 -0.00003 0.00000 -0.00225 -0.00224 2.07354 A13 2.12464 0.00009 0.00000 -0.00059 -0.00063 2.12400 A14 2.09223 -0.00005 0.00000 -0.00543 -0.00542 2.08682 A15 2.06630 -0.00004 0.00000 0.00605 0.00606 2.07237 A16 2.13883 -0.00008 0.00000 0.00866 0.00867 2.14751 A17 2.01941 -0.00023 0.00000 -0.00270 -0.00274 2.01667 A18 2.12494 0.00032 0.00000 -0.00596 -0.00594 2.11899 A19 1.96460 0.00018 0.00000 0.02176 0.02174 1.98634 A20 2.14919 0.00022 0.00000 0.02661 0.02652 2.17570 A21 1.48969 0.00014 0.00000 0.01990 0.01994 1.50962 A22 0.81569 0.00010 0.00000 0.00247 0.00241 0.81810 A23 2.12534 0.00010 0.00000 0.00251 0.00249 2.12783 A24 2.06276 -0.00005 0.00000 -0.00352 -0.00351 2.05925 A25 2.09506 -0.00005 0.00000 0.00103 0.00104 2.09610 A26 2.12809 0.00002 0.00000 0.00039 0.00037 2.12846 A27 2.07908 0.00001 0.00000 0.00076 0.00077 2.07985 A28 2.07601 -0.00003 0.00000 -0.00118 -0.00118 2.07483 A29 1.57285 0.00111 0.00000 0.02563 0.02565 1.59850 A30 2.07386 0.00001 0.00000 0.00539 0.00535 2.07921 A31 2.08725 -0.00003 0.00000 0.00004 -0.00009 2.08716 A32 1.59419 0.00031 0.00000 -0.00575 -0.00573 1.58846 A33 2.09565 0.00008 0.00000 -0.00099 -0.00100 2.09466 A34 1.59506 0.00011 0.00000 -0.01166 -0.01166 1.58340 A35 1.73619 -0.00070 0.00000 -0.00041 -0.00041 1.73578 A36 2.02666 0.00042 0.00000 0.00153 0.00153 2.02819 A37 2.03638 -0.00032 0.00000 -0.00313 -0.00313 2.03326 A38 2.22014 -0.00010 0.00000 0.00160 0.00160 2.22174 A39 3.30905 0.00042 0.00000 0.02522 0.02523 3.33428 A40 3.13191 0.00018 0.00000 0.01383 0.01383 3.14574 D1 -0.37517 -0.00000 0.00000 -0.08742 -0.08742 -0.46259 D2 2.78998 -0.00002 0.00000 -0.08702 -0.08701 2.70297 D3 1.71625 0.00001 0.00000 -0.08706 -0.08706 1.62918 D4 -1.40179 -0.00001 0.00000 -0.08666 -0.08666 -1.48845 D5 -2.47705 0.00003 0.00000 -0.08642 -0.08642 -2.56348 D6 0.68809 0.00000 0.00000 -0.08602 -0.08602 0.60208 D7 -3.10959 -0.00007 0.00000 -0.00131 -0.00131 -3.11090 D8 0.02911 -0.00004 0.00000 -0.00253 -0.00254 0.02658 D9 0.00947 -0.00005 0.00000 -0.00166 -0.00166 0.00781 D10 -3.13501 -0.00001 0.00000 -0.00288 -0.00289 -3.13790 D11 3.11482 0.00009 0.00000 0.01093 0.01094 3.12576 D12 -0.03232 0.00005 0.00000 0.00577 0.00577 -0.02655 D13 -0.00429 0.00007 0.00000 0.01129 0.01129 0.00700 D14 3.13175 0.00002 0.00000 0.00613 0.00613 3.13788 D15 0.00141 -0.00003 0.00000 -0.01417 -0.01418 -0.01277 D16 3.13691 0.00002 0.00000 -0.01003 -0.01007 3.12684 D17 -3.13730 -0.00007 0.00000 -0.01296 -0.01296 3.13292 D18 -0.00180 -0.00002 0.00000 -0.00883 -0.00885 -0.01065 D19 3.12329 0.00010 0.00000 0.01506 0.01503 3.13832 D20 -0.01674 0.00010 0.00000 0.01941 0.01940 0.00266 D21 -0.01230 0.00005 0.00000 0.01102 0.01099 -0.00131 D22 3.13086 0.00005 0.00000 0.01537 0.01535 -3.13698 D23 1.13529 -0.00012 0.00000 -0.38401 -0.38396 0.75133 D24 0.63582 -0.00020 0.00000 -0.38722 -0.38732 0.24850 D25 1.14269 -0.00010 0.00000 -0.38884 -0.38879 0.75390 D26 -2.00796 -0.00012 0.00000 -0.38862 -0.38857 -2.39653 D27 -2.50743 -0.00019 0.00000 -0.39182 -0.39193 -2.89936 D28 -2.00056 -0.00010 0.00000 -0.39345 -0.39340 -2.39396 D29 0.02188 -0.00008 0.00000 -0.00986 -0.00987 0.01201 D30 -3.12718 -0.00003 0.00000 -0.00671 -0.00671 -3.13389 D31 -3.11816 -0.00009 0.00000 -0.00556 -0.00560 -3.12376 D32 0.01596 -0.00004 0.00000 -0.00241 -0.00244 0.01352 D33 2.11452 0.00002 0.00000 -0.01383 -0.01395 2.10057 D34 -0.01194 -0.00000 0.00000 -0.00541 -0.00541 -0.01735 D35 3.13520 0.00004 0.00000 -0.00026 -0.00026 3.13494 D36 3.13726 -0.00005 0.00000 -0.00860 -0.00861 3.12864 D37 0.00121 -0.00001 0.00000 -0.00346 -0.00347 -0.00226 D38 1.52586 0.00028 0.00000 -0.00548 -0.00548 1.52038 D39 -1.61623 -0.00000 0.00000 -0.00375 -0.00375 -1.61998 D40 0.08711 0.00005 0.00000 -0.02630 -0.02630 0.06082 D41 -3.05498 -0.00023 0.00000 -0.02457 -0.02457 -3.07955 D42 2.98093 0.00037 0.00000 -0.00507 -0.00508 2.97586 D43 -0.16116 0.00009 0.00000 -0.00334 -0.00335 -0.16451 D44 -1.60605 0.00010 0.00000 -0.01931 -0.01931 -1.62536 D45 1.53504 -0.00018 0.00000 -0.01759 -0.01758 1.51746 Item Value Threshold Converged? Maximum Force 0.001113 0.000002 NO RMS Force 0.000199 0.000001 NO Maximum Displacement 0.875006 0.000006 NO RMS Displacement 0.265681 0.000004 NO Predicted change in Energy=-3.843970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038707 0.089202 0.044581 2 6 0 -0.019434 0.030246 1.553624 3 6 0 1.176850 0.075993 2.275140 4 6 0 1.206915 -0.013740 3.663216 5 6 0 0.017251 -0.142102 4.428782 6 8 0 0.015064 -0.232291 5.737243 7 6 0 -1.190359 -0.175199 3.682777 8 6 0 -1.198919 -0.101470 2.295700 9 1 0 -2.151744 -0.137520 1.773979 10 1 0 -2.124151 -0.265044 4.228889 11 1 0 2.160165 0.012518 4.180905 12 1 0 2.115125 0.181206 1.736695 13 1 0 0.836780 0.614554 -0.343963 14 1 0 -0.040103 -0.910519 -0.404673 15 1 0 -0.928496 0.605824 -0.324011 16 6 0 1.386458 1.159172 6.720467 17 1 0 1.834928 0.262518 7.101095 18 1 0 1.602793 1.465359 5.714466 19 6 0 0.243115 1.811397 7.485979 20 8 0 -0.067199 1.277965 8.581519 21 8 0 -0.285291 2.820062 6.953094 22 17 0 3.109182 2.398915 7.498670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510317 0.000000 3 C 2.540304 1.397774 0.000000 4 C 3.828405 2.440542 1.391298 0.000000 5 C 4.390655 2.880553 2.455689 1.420517 0.000000 6 O 5.701986 4.191990 3.664825 2.402054 1.311567 7 C 3.825268 2.438558 2.765540 2.402785 1.419838 8 C 2.539682 1.399718 2.382476 2.768724 2.455760 9 H 2.739917 2.150220 3.372875 3.855533 3.428198 10 H 4.688603 3.416735 3.850980 3.388089 2.154223 11 H 4.685093 3.413733 2.145433 1.085070 2.162737 12 H 2.740567 2.147707 1.086901 2.138769 3.428256 13 H 1.092446 2.162257 2.695440 4.072989 4.901352 14 H 1.096026 2.172646 3.104122 4.348216 4.894491 15 H 1.092924 2.164070 3.386560 4.565284 4.903353 16 C 6.909659 5.472411 4.580191 3.279443 2.969825 17 H 7.303077 5.853807 4.874188 3.505672 3.257134 18 H 6.061016 4.690818 3.733729 2.559703 2.598240 19 C 7.643283 6.199538 5.571026 4.344370 3.635055 20 O 8.619355 7.137955 6.539328 5.242287 4.389641 21 O 7.432762 6.083423 5.617030 4.591341 3.903600 22 Cl 8.414714 7.123371 6.034496 4.914288 5.043908 6 7 8 9 10 6 O 0.000000 7 C 2.382673 0.000000 8 C 3.651723 1.389061 0.000000 9 H 4.517909 2.137567 1.086908 0.000000 10 H 2.617718 1.085486 2.149426 2.458376 0.000000 11 H 2.661499 3.392548 3.853627 4.940483 4.293566 12 H 4.537138 3.852335 3.372726 4.278919 4.937776 13 H 6.194629 4.576859 3.409485 3.739327 5.518314 14 H 6.179495 4.309412 3.047856 3.130986 5.121503 15 H 6.191247 4.090589 2.726955 2.539775 4.787161 16 C 2.187149 4.200963 5.277495 6.218363 4.534394 17 H 2.327410 4.585723 5.694606 6.665715 4.919573 18 H 2.324525 3.823726 4.689616 5.673906 4.369364 19 C 2.699397 4.523909 5.716425 6.493118 4.530363 20 O 3.221420 5.231715 6.534153 7.258893 5.055424 21 O 3.299298 4.526114 5.573274 6.249334 4.507835 22 Cl 4.427125 6.298662 7.202955 8.178199 6.721303 11 12 13 14 15 11 H 0.000000 12 H 2.450439 0.000000 13 H 4.752708 2.480140 0.000000 14 H 5.169207 3.228363 1.760243 0.000000 15 H 5.494189 3.700059 1.765410 1.759274 0.000000 16 C 2.891853 5.130825 7.106683 7.555549 7.435717 17 H 2.948862 5.372329 7.519916 7.824852 7.930106 18 H 2.184770 4.211199 6.165647 6.766665 6.603743 19 C 4.223098 6.262285 7.943102 8.351732 7.988869 20 O 5.091946 7.267533 8.995640 9.248883 8.972295 21 O 4.641938 6.319524 7.705216 8.253126 7.633664 22 Cl 4.195603 6.253538 8.357910 9.128701 8.984006 16 17 18 19 20 16 C 0.000000 17 H 1.072376 0.000000 18 H 1.073588 1.850258 0.000000 19 C 1.522707 2.254113 2.259806 0.000000 20 O 2.364476 2.615506 3.323249 1.257399 0.000000 21 O 2.367998 3.325396 2.633302 1.257213 2.253308 22 Cl 2.260606 2.519122 2.514780 2.925692 3.538147 21 22 21 O 0.000000 22 Cl 3.463735 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 -4.893500 0.823920 0.631972 2 6 0 -3.524152 0.348143 0.208206 3 6 0 -2.546067 1.237087 -0.246659 4 6 0 -1.294382 0.804272 -0.672884 5 6 0 -0.933786 -0.569600 -0.655122 6 8 0 0.236641 -1.006993 -1.053864 7 6 0 -1.933251 -1.458866 -0.179502 8 6 0 -3.183545 -1.009388 0.225747 9 1 0 -3.913931 -1.734286 0.575643 10 1 0 -1.697038 -2.517682 -0.142190 11 1 0 -0.570621 1.529024 -1.031050 12 1 0 -2.769351 2.300487 -0.272707 13 1 0 -4.864933 1.859593 0.978390 14 1 0 -5.615766 0.779432 -0.191208 15 1 0 -5.296104 0.211909 1.443044 16 6 0 1.916478 0.212455 -0.364868 17 1 0 2.100486 0.339658 -1.413654 18 1 0 1.144428 0.792397 0.104383 19 6 0 2.530993 -0.972455 0.367932 20 8 0 3.290783 -1.710808 -0.309274 21 8 0 2.222001 -1.104270 1.579433 22 17 0 3.450277 1.795448 0.137062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842448 0.2969217 0.2630467 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 806.5435905646 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.97D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999644 0.025119 0.002349 0.008665 Ang= 3.06 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. Inv3: Mode=1 IEnd= 11737452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1571 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 214 32. Error on total polarization charges = 0.03109 SCF Done: E(RB3LYP) = -1034.73624441 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0034 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 0.12170711D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.05D+02 9.27D+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= 5.21D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.54D-01 1.59D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 5.73D-03 1.22D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.37D-05 8.14D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.52D-08 4.22D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.07D-10 9.76D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.93D-13 5.28D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.99D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028629 -0.000074546 -0.000011527 2 6 -0.000026755 -0.000015913 -0.000039606 3 6 -0.000117869 -0.000165780 -0.000061401 4 6 -0.000052986 -0.000203490 -0.000274791 5 6 0.000680140 -0.000026610 0.000075070 6 8 0.000444997 0.001033631 0.000124441 7 6 -0.000523242 -0.000093519 0.000301701 8 6 0.000165683 0.000246656 0.000160797 9 1 -0.000012501 0.000070468 0.000009892 10 1 -0.000158476 0.000026873 -0.000094850 11 1 -0.000157188 -0.000562620 -0.000758772 12 1 0.000012860 -0.000115018 0.000026492 13 1 0.000010615 -0.000006902 -0.000011478 14 1 0.000000491 0.000001795 -0.000003894 15 1 0.000008266 0.000004002 -0.000021367 16 6 -0.000535602 0.000179913 -0.000890897 17 1 0.000209217 -0.000500443 -0.000207152 18 1 -0.000153877 0.000678871 0.001108170 19 6 0.000074698 -0.000637518 -0.000487749 20 8 0.000037786 0.000108571 0.000234214 21 8 -0.000180662 -0.000386719 0.000114932 22 17 0.000245775 0.000438298 0.000707775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108170 RMS 0.000352779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002705063 RMS 0.000661956 Search for a saddle point. Step number 22 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02431 -0.00001 0.00050 0.00231 0.00617 Eigenvalues --- 0.01363 0.01430 0.01473 0.01696 0.01794 Eigenvalues --- 0.01874 0.02066 0.02133 0.02421 0.02738 Eigenvalues --- 0.02779 0.04321 0.04519 0.05229 0.05711 Eigenvalues --- 0.05815 0.06034 0.06425 0.08163 0.08723 Eigenvalues --- 0.10640 0.10702 0.11224 0.11772 0.11842 Eigenvalues --- 0.12586 0.13706 0.14558 0.17756 0.18628 Eigenvalues --- 0.19262 0.19599 0.20423 0.21970 0.22425 Eigenvalues --- 0.29765 0.30409 0.32024 0.32096 0.33022 Eigenvalues --- 0.33131 0.33444 0.34292 0.34444 0.34906 Eigenvalues --- 0.35160 0.35527 0.36110 0.38489 0.42831 Eigenvalues --- 0.43596 0.47297 0.50659 0.52271 0.72125 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D42 D40 1 -0.60377 0.57090 -0.24483 -0.22402 0.22193 D41 A34 A32 R14 R15 1 0.20112 0.16351 0.16186 0.12792 0.12480 RFO step: Lambda0=3.211035881D-05 Lambda=-1.40153290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16113579 RMS(Int)= 0.01141242 Iteration 2 RMS(Cart)= 0.02373164 RMS(Int)= 0.00083156 Iteration 3 RMS(Cart)= 0.00040429 RMS(Int)= 0.00080650 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00080650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85408 0.00004 0.00000 -0.00006 -0.00006 2.85402 R2 2.06442 0.00001 0.00000 -0.00017 -0.00017 2.06426 R3 2.07119 0.00002 0.00000 0.00000 0.00000 2.07119 R4 2.06533 -0.00002 0.00000 0.00020 0.00020 2.06553 R5 2.64141 -0.00028 0.00000 0.00069 0.00069 2.64210 R6 2.64508 -0.00007 0.00000 0.00022 0.00023 2.64532 R7 2.62917 -0.00009 0.00000 -0.00045 -0.00045 2.62872 R8 2.05395 -0.00001 0.00000 -0.00009 -0.00009 2.05386 R9 2.68439 0.00038 0.00000 -0.00142 -0.00143 2.68296 R10 2.05049 -0.00051 0.00000 0.00062 0.00062 2.05111 R11 2.47850 0.00061 0.00000 -0.00087 -0.00087 2.47763 R12 2.68311 0.00049 0.00000 0.00091 0.00091 2.68401 R13 4.13311 -0.00104 0.00000 0.00687 0.00621 4.13933 R14 4.39817 0.00021 0.00000 0.00775 0.00732 4.40549 R15 4.39272 0.00072 0.00000 0.02090 0.02064 4.41336 R16 2.62495 0.00001 0.00000 0.00057 0.00058 2.62552 R17 2.05127 0.00009 0.00000 0.00018 0.00018 2.05145 R18 2.05396 0.00000 0.00000 0.00011 0.00011 2.05407 R19 2.02650 0.00018 0.00000 0.00117 0.00305 2.02954 R20 2.02879 -0.00051 0.00000 0.00343 0.00438 2.03317 R21 2.87750 -0.00037 0.00000 0.00225 0.00225 2.87975 R22 4.27193 0.00067 0.00000 -0.01850 -0.01850 4.25343 R23 2.37614 0.00013 0.00000 0.00029 0.00029 2.37643 R24 2.37579 -0.00026 0.00000 -0.00098 -0.00098 2.37481 A1 1.94326 -0.00000 0.00000 -0.00030 -0.00030 1.94296 A2 1.95407 -0.00004 0.00000 -0.00149 -0.00149 1.95258 A3 1.94530 0.00007 0.00000 0.00159 0.00159 1.94689 A4 1.86908 -0.00002 0.00000 0.00024 0.00024 1.86931 A5 1.88093 -0.00001 0.00000 0.00044 0.00044 1.88136 A6 1.86700 -0.00001 0.00000 -0.00047 -0.00047 1.86653 A7 2.12398 -0.00014 0.00000 -0.00085 -0.00084 2.12314 A8 2.12073 0.00025 0.00000 -0.00013 -0.00011 2.12062 A9 2.03824 -0.00011 0.00000 0.00093 0.00090 2.03914 A10 2.13102 0.00018 0.00000 -0.00111 -0.00115 2.12987 A11 2.07861 -0.00004 0.00000 0.00007 0.00009 2.07870 A12 2.07354 -0.00014 0.00000 0.00103 0.00105 2.07460 A13 2.12400 0.00014 0.00000 0.00005 -0.00002 2.12398 A14 2.08682 -0.00061 0.00000 0.00574 0.00575 2.09257 A15 2.07237 0.00047 0.00000 -0.00582 -0.00581 2.06656 A16 2.14751 0.00205 0.00000 -0.00754 -0.00752 2.13999 A17 2.01667 -0.00040 0.00000 0.00223 0.00218 2.01885 A18 2.11899 -0.00165 0.00000 0.00530 0.00532 2.12432 A19 1.98634 0.00254 0.00000 -0.01421 -0.01465 1.97169 A20 2.17570 0.00117 0.00000 -0.08313 -0.08506 2.09064 A21 1.50962 0.00271 0.00000 -0.01269 -0.00846 1.50116 A22 0.81810 -0.00027 0.00000 -0.00361 -0.00288 0.81523 A23 2.12783 0.00003 0.00000 -0.00253 -0.00257 2.12526 A24 2.05925 0.00016 0.00000 0.00357 0.00359 2.06283 A25 2.09610 -0.00020 0.00000 -0.00104 -0.00102 2.09508 A26 2.12846 0.00016 0.00000 0.00055 0.00052 2.12898 A27 2.07985 -0.00008 0.00000 -0.00062 -0.00061 2.07924 A28 2.07483 -0.00008 0.00000 0.00011 0.00012 2.07495 A29 1.59850 -0.00178 0.00000 -0.03540 -0.03515 1.56335 A30 2.07921 -0.00044 0.00000 -0.00696 -0.00670 2.07250 A31 2.08716 0.00050 0.00000 0.00084 0.00089 2.08805 A32 1.58846 -0.00003 0.00000 0.00948 0.00965 1.59812 A33 2.09466 -0.00010 0.00000 0.00003 -0.00075 2.09390 A34 1.58340 0.00028 0.00000 0.01602 0.01617 1.59957 A35 1.73578 -0.00008 0.00000 0.00118 0.00113 1.73691 A36 2.02819 0.00005 0.00000 0.00456 0.00456 2.03275 A37 2.03326 0.00016 0.00000 -0.00143 -0.00143 2.03182 A38 2.22174 -0.00022 0.00000 -0.00313 -0.00313 2.21861 A39 3.33428 -0.00186 0.00000 -0.03423 -0.03402 3.30026 A40 3.14574 -0.00034 0.00000 -0.00739 -0.00748 3.13826 D1 -0.46259 -0.00001 0.00000 0.03462 0.03461 -0.42798 D2 2.70297 0.00010 0.00000 0.03679 0.03680 2.73976 D3 1.62918 -0.00006 0.00000 0.03370 0.03370 1.66288 D4 -1.48845 0.00004 0.00000 0.03588 0.03588 -1.45256 D5 -2.56348 -0.00005 0.00000 0.03318 0.03318 -2.53030 D6 0.60208 0.00006 0.00000 0.03536 0.03536 0.63744 D7 -3.11090 0.00007 0.00000 0.00457 0.00456 -3.10633 D8 0.02658 -0.00006 0.00000 0.00385 0.00384 0.03042 D9 0.00781 -0.00003 0.00000 0.00248 0.00246 0.01027 D10 -3.13790 -0.00016 0.00000 0.00176 0.00174 -3.13616 D11 3.12576 -0.00027 0.00000 -0.01561 -0.01562 3.11014 D12 -0.02655 -0.00008 0.00000 -0.01106 -0.01106 -0.03761 D13 0.00700 -0.00017 0.00000 -0.01351 -0.01351 -0.00651 D14 3.13788 0.00002 0.00000 -0.00896 -0.00895 3.12893 D15 -0.01277 0.00016 0.00000 0.01685 0.01684 0.00407 D16 3.12684 -0.00038 0.00000 0.00544 0.00540 3.13224 D17 3.13292 0.00028 0.00000 0.01757 0.01757 -3.13269 D18 -0.01065 -0.00026 0.00000 0.00616 0.00613 -0.00452 D19 3.13832 -0.00054 0.00000 -0.02674 -0.02673 3.11159 D20 0.00266 -0.00008 0.00000 -0.02387 -0.02388 -0.02122 D21 -0.00131 -0.00001 0.00000 -0.01544 -0.01547 -0.01678 D22 -3.13698 0.00046 0.00000 -0.01256 -0.01261 3.13360 D23 0.75133 0.00124 0.00000 0.16921 0.16715 0.91847 D24 0.24850 -0.00004 0.00000 0.15054 0.15426 0.40275 D25 0.75390 0.00201 0.00000 0.23877 0.23710 0.99100 D26 -2.39653 0.00075 0.00000 0.16616 0.16410 -2.23242 D27 -2.89936 -0.00053 0.00000 0.14749 0.15122 -2.74814 D28 -2.39396 0.00152 0.00000 0.23571 0.23406 -2.15990 D29 0.01201 -0.00012 0.00000 0.01296 0.01295 0.02496 D30 -3.13389 -0.00007 0.00000 0.01276 0.01276 -3.12114 D31 -3.12376 0.00032 0.00000 0.01583 0.01583 -3.10794 D32 0.01352 0.00037 0.00000 0.01563 0.01563 0.02915 D33 2.10057 0.00175 0.00000 0.15518 0.15603 2.25661 D34 -0.01735 0.00025 0.00000 0.00561 0.00562 -0.01173 D35 3.13494 0.00006 0.00000 0.00107 0.00108 3.13601 D36 3.12864 0.00020 0.00000 0.00581 0.00581 3.13445 D37 -0.00226 0.00001 0.00000 0.00127 0.00126 -0.00099 D38 1.52038 -0.00009 0.00000 0.02239 0.02226 1.54264 D39 -1.61998 -0.00005 0.00000 0.02394 0.02382 -1.59617 D40 0.06082 0.00029 0.00000 0.04179 0.04196 0.10278 D41 -3.07955 0.00033 0.00000 0.04334 0.04352 -3.03603 D42 2.97586 -0.00001 0.00000 0.01019 0.01017 2.98603 D43 -0.16451 0.00003 0.00000 0.01174 0.01173 -0.15278 D44 -1.62536 0.00025 0.00000 0.02978 0.02974 -1.59562 D45 1.51746 0.00030 0.00000 0.03133 0.03130 1.54876 Item Value Threshold Converged? Maximum Force 0.002705 0.000002 NO RMS Force 0.000662 0.000001 NO Maximum Displacement 0.529298 0.000006 NO RMS Displacement 0.178478 0.000004 NO Predicted change in Energy=-8.704127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026777 0.041668 0.033311 2 6 0 0.002415 0.015993 1.543095 3 6 0 1.205328 -0.051116 2.252524 4 6 0 1.240016 -0.116722 3.641602 5 6 0 0.051337 -0.124058 4.417945 6 8 0 0.061981 -0.218458 5.725606 7 6 0 -1.162327 -0.033257 3.685771 8 6 0 -1.176511 0.027163 2.297790 9 1 0 -2.132666 0.090635 1.784723 10 1 0 -2.095581 -0.015832 4.240046 11 1 0 2.193520 -0.176531 4.156718 12 1 0 2.143242 -0.056767 1.703401 13 1 0 0.909708 0.427740 -0.375575 14 1 0 -0.174906 -0.958687 -0.389328 15 1 0 -0.839045 0.669484 -0.341896 16 6 0 1.357219 1.268339 6.679443 17 1 0 1.963419 0.414181 6.916903 18 1 0 1.415120 1.684696 5.689056 19 6 0 0.209860 1.658414 7.603386 20 8 0 0.106983 1.007918 8.674696 21 8 0 -0.531974 2.593234 7.209588 22 17 0 2.939864 2.679007 7.435369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510284 0.000000 3 C 2.539999 1.398139 0.000000 4 C 3.827481 2.439877 1.391059 0.000000 5 C 4.388460 2.878675 2.454804 1.419761 0.000000 6 O 5.698927 4.189501 3.660266 2.396078 1.311107 7 C 3.825644 2.439285 2.767726 2.404199 1.420319 8 C 2.539678 1.399841 2.383554 2.768778 2.454697 9 H 2.739454 2.150006 3.373593 3.855642 3.427801 10 H 4.688270 3.417037 3.853244 3.390357 2.156993 11 H 4.688263 3.415996 2.149001 1.085399 2.158689 12 H 2.740049 2.148053 1.086854 2.139167 3.427732 13 H 1.092357 2.161946 2.687676 4.067340 4.900931 14 H 1.096028 2.171568 3.115785 4.354229 4.884432 15 H 1.093030 2.165248 3.380791 4.561675 4.906993 16 C 6.898640 5.457649 4.621866 3.340750 2.959471 17 H 7.175199 5.734274 4.748435 3.395993 3.192264 18 H 6.063502 4.687142 3.855750 2.732734 2.597541 19 C 7.744411 6.282333 5.704838 4.461845 3.653679 20 O 8.696267 7.201012 6.600925 5.280210 4.405042 21 O 7.633129 6.247950 5.880756 4.818126 3.939188 22 Cl 8.399224 7.102052 6.109343 5.009815 5.030468 6 7 8 9 10 6 O 0.000000 7 C 2.386244 0.000000 8 C 3.652960 1.389368 0.000000 9 H 4.521347 2.137964 1.086968 0.000000 10 H 2.627360 1.085581 2.149162 2.457910 0.000000 11 H 2.647003 3.391759 3.854115 4.941014 4.292919 12 H 4.531659 3.854496 3.373589 4.279221 4.940027 13 H 6.193596 4.582617 3.414623 3.746540 5.525620 14 H 6.164129 4.293933 3.032445 3.108118 5.099909 15 H 6.197974 4.101276 2.737591 2.555588 4.800285 16 C 2.190437 4.123632 5.211447 6.125730 4.418323 17 H 2.331284 4.517821 5.598673 6.574334 4.881184 18 H 2.335448 3.688868 4.578717 5.511047 4.161304 19 C 2.659055 4.482450 5.721219 6.465462 4.407972 20 O 3.194238 5.252101 6.578310 7.302682 5.056231 21 O 3.234285 4.439942 5.579060 6.185012 4.250914 22 Cl 4.427280 6.184160 7.097290 8.022470 6.544307 11 12 13 14 15 11 H 0.000000 12 H 2.456753 0.000000 13 H 4.749210 2.465460 0.000000 14 H 5.185339 3.250659 1.760328 0.000000 15 H 5.490876 3.688458 1.765705 1.759055 0.000000 16 C 3.025094 5.209101 7.119000 7.567997 7.381152 17 H 2.832051 5.237818 7.368224 7.735517 7.785188 18 H 2.533404 4.410024 6.214108 6.816335 6.517999 19 C 4.379664 6.441246 8.103590 8.419071 8.075005 20 O 5.115534 7.340222 9.104306 9.279199 9.072400 21 O 4.941653 6.670637 8.018885 8.395664 7.798719 22 Cl 4.411426 6.401135 8.378579 9.173903 8.877172 16 17 18 19 20 16 C 0.000000 17 H 1.073989 0.000000 18 H 1.075905 1.849986 0.000000 19 C 1.523897 2.257066 2.262300 0.000000 20 O 2.368954 2.624636 3.329158 1.257551 0.000000 21 O 2.367584 3.325797 2.632230 1.256696 2.251230 22 Cl 2.250816 2.520256 2.522520 2.919378 3.514781 21 22 21 O 0.000000 22 Cl 3.480229 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 -4.938410 0.762832 0.585279 2 6 0 -3.548519 0.314676 0.200157 3 6 0 -2.643169 1.182023 -0.418587 4 6 0 -1.375855 0.766501 -0.813937 5 6 0 -0.932205 -0.567340 -0.614532 6 8 0 0.245552 -0.986783 -1.009447 7 6 0 -1.853487 -1.431637 0.034725 8 6 0 -3.116776 -0.998917 0.418390 9 1 0 -3.786370 -1.701615 0.907633 10 1 0 -1.548776 -2.455979 0.225409 11 1 0 -0.703821 1.467035 -1.299439 12 1 0 -2.938366 2.211956 -0.601202 13 1 0 -4.981242 1.844800 0.729343 14 1 0 -5.676745 0.510657 -0.184491 15 1 0 -5.270483 0.288980 1.512590 16 6 0 1.886786 0.273731 -0.291484 17 1 0 1.973866 0.545215 -1.326938 18 1 0 1.118423 0.737235 0.302109 19 6 0 2.601071 -0.969716 0.224172 20 8 0 3.360025 -1.557522 -0.588175 21 8 0 2.364587 -1.297226 1.414170 22 17 0 3.386799 1.840650 0.309265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2875012 0.2945083 0.2613839 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 805.8825644729 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999859 -0.014275 -0.002447 -0.008488 Ang= -1.92 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. Inv3: Mode=1 IEnd= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1560 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1756 239. Error on total polarization charges = 0.03109 SCF Done: E(RB3LYP) = -1034.73673402 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0034 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 0.11083230D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.15D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.04D+01 1.16D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.34D-01 1.79D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.28D-03 1.37D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.47D-05 7.58D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.20D-08 3.93D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 9.30D-11 8.74D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.63D-13 5.07D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.38D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 245.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004621 -0.000000067 0.000019218 2 6 0.000059582 -0.000050457 0.000074996 3 6 -0.000012658 0.000109742 0.000049780 4 6 -0.000181795 -0.000379735 -0.000267267 5 6 0.000252160 -0.000652087 0.000167601 6 8 -0.000227851 0.000474922 -0.000150301 7 6 0.000100673 0.000285696 0.000100165 8 6 0.000059687 -0.000012897 -0.000026941 9 1 -0.000012447 -0.000083765 -0.000014472 10 1 0.000047166 -0.000155232 0.000019379 11 1 -0.000102819 -0.000179641 -0.000473489 12 1 0.000017309 0.000102633 -0.000026108 13 1 -0.000004777 0.000038054 -0.000012124 14 1 -0.000007552 0.000033302 -0.000021768 15 1 0.000002475 0.000027907 0.000008649 16 6 -0.000110775 -0.000415099 0.000435083 17 1 -0.000413663 0.000618986 -0.000098522 18 1 -0.000075435 -0.000151839 0.001364135 19 6 0.000266598 -0.000295072 -0.000082433 20 8 0.001020885 -0.000109927 -0.000509536 21 8 -0.000197185 0.000925101 -0.000507262 22 17 -0.000474956 -0.000130526 -0.000048784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364135 RMS 0.000330718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001335267 RMS 0.000357918 Search for a saddle point. Step number 23 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02296 0.00006 0.00040 0.00604 0.01081 Eigenvalues --- 0.01431 0.01455 0.01589 0.01698 0.01769 Eigenvalues --- 0.01899 0.02126 0.02141 0.02496 0.02747 Eigenvalues --- 0.02794 0.04254 0.04813 0.05711 0.05801 Eigenvalues --- 0.05827 0.06051 0.07033 0.08411 0.08787 Eigenvalues --- 0.10600 0.11025 0.11284 0.11752 0.11841 Eigenvalues --- 0.12563 0.13708 0.14551 0.17703 0.18686 Eigenvalues --- 0.19254 0.19551 0.20341 0.21741 0.22519 Eigenvalues --- 0.29786 0.30192 0.31724 0.32080 0.33067 Eigenvalues --- 0.33307 0.33500 0.34298 0.34436 0.34898 Eigenvalues --- 0.35093 0.35488 0.35685 0.38577 0.42775 Eigenvalues --- 0.43488 0.47235 0.50823 0.52183 0.72501 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61685 0.54894 0.24487 -0.23396 0.22044 D42 A32 A34 R14 R15 1 -0.20952 0.16571 0.16064 0.13372 0.12466 RFO step: Lambda0=4.182496081D-06 Lambda=-1.39861540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07005859 RMS(Int)= 0.00177366 Iteration 2 RMS(Cart)= 0.00219521 RMS(Int)= 0.00005364 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00005363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85402 0.00002 0.00000 -0.00002 -0.00002 2.85400 R2 2.06426 0.00003 0.00000 -0.00011 -0.00011 2.06415 R3 2.07119 -0.00003 0.00000 -0.00023 -0.00023 2.07096 R4 2.06553 0.00001 0.00000 0.00014 0.00014 2.06567 R5 2.64210 -0.00022 0.00000 -0.00051 -0.00051 2.64159 R6 2.64532 -0.00012 0.00000 0.00010 0.00010 2.64541 R7 2.62872 -0.00007 0.00000 -0.00006 -0.00006 2.62866 R8 2.05386 0.00003 0.00000 -0.00003 -0.00003 2.05383 R9 2.68296 0.00032 0.00000 -0.00117 -0.00117 2.68179 R10 2.05111 -0.00030 0.00000 -0.00034 -0.00034 2.05077 R11 2.47763 0.00037 0.00000 0.00143 0.00143 2.47906 R12 2.68401 -0.00008 0.00000 -0.00071 -0.00071 2.68330 R13 4.13933 0.00048 0.00000 -0.00538 -0.00542 4.13391 R14 4.40549 -0.00009 0.00000 -0.00619 -0.00621 4.39928 R15 4.41336 -0.00007 0.00000 -0.00666 -0.00669 4.40667 R16 2.62552 0.00005 0.00000 0.00010 0.00010 2.62563 R17 2.05145 -0.00004 0.00000 -0.00018 -0.00018 2.05127 R18 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R19 2.02954 -0.00060 0.00000 -0.00214 -0.00202 2.02753 R20 2.03317 -0.00111 0.00000 -0.00334 -0.00328 2.02989 R21 2.87975 -0.00134 0.00000 -0.00428 -0.00428 2.87547 R22 4.25343 -0.00044 0.00000 0.01453 0.01453 4.26795 R23 2.37643 -0.00045 0.00000 -0.00016 -0.00016 2.37626 R24 2.37481 0.00096 0.00000 0.00128 0.00128 2.37609 A1 1.94296 -0.00001 0.00000 -0.00105 -0.00105 1.94190 A2 1.95258 0.00008 0.00000 0.00068 0.00068 1.95326 A3 1.94689 -0.00004 0.00000 0.00022 0.00022 1.94710 A4 1.86931 -0.00001 0.00000 0.00064 0.00064 1.86996 A5 1.88136 -0.00002 0.00000 -0.00034 -0.00034 1.88102 A6 1.86653 -0.00000 0.00000 -0.00012 -0.00012 1.86640 A7 2.12314 0.00002 0.00000 -0.00015 -0.00015 2.12299 A8 2.12062 0.00005 0.00000 -0.00012 -0.00012 2.12050 A9 2.03914 -0.00008 0.00000 0.00036 0.00036 2.03950 A10 2.12987 0.00004 0.00000 -0.00061 -0.00061 2.12926 A11 2.07870 -0.00004 0.00000 0.00009 0.00009 2.07880 A12 2.07460 -0.00000 0.00000 0.00052 0.00052 2.07512 A13 2.12398 0.00019 0.00000 0.00079 0.00077 2.12475 A14 2.09257 -0.00046 0.00000 -0.00108 -0.00108 2.09148 A15 2.06656 0.00028 0.00000 0.00038 0.00037 2.06693 A16 2.13999 0.00119 0.00000 -0.00011 -0.00011 2.13987 A17 2.01885 -0.00040 0.00000 -0.00021 -0.00022 2.01863 A18 2.12432 -0.00079 0.00000 0.00037 0.00037 2.12468 A19 1.97169 0.00042 0.00000 -0.00592 -0.00593 1.96576 A20 2.09064 0.00036 0.00000 0.01264 0.01252 2.10316 A21 1.50116 0.00070 0.00000 -0.00826 -0.00800 1.49316 A22 0.81523 -0.00031 0.00000 0.00072 0.00076 0.81599 A23 2.12526 0.00021 0.00000 0.00036 0.00036 2.12562 A24 2.06283 -0.00015 0.00000 -0.00051 -0.00051 2.06233 A25 2.09508 -0.00006 0.00000 0.00015 0.00015 2.09524 A26 2.12898 0.00004 0.00000 -0.00051 -0.00052 2.12846 A27 2.07924 -0.00003 0.00000 0.00001 0.00001 2.07925 A28 2.07495 -0.00001 0.00000 0.00049 0.00050 2.07544 A29 1.56335 0.00062 0.00000 0.01653 0.01655 1.57990 A30 2.07250 0.00014 0.00000 0.00246 0.00244 2.07494 A31 2.08805 0.00019 0.00000 -0.00024 -0.00026 2.08779 A32 1.59812 0.00025 0.00000 -0.00149 -0.00148 1.59664 A33 2.09390 -0.00023 0.00000 0.00183 0.00172 2.09563 A34 1.59957 0.00010 0.00000 -0.00910 -0.00909 1.59049 A35 1.73691 -0.00073 0.00000 -0.00508 -0.00508 1.73183 A36 2.03275 -0.00129 0.00000 -0.00517 -0.00517 2.02758 A37 2.03182 0.00019 0.00000 0.00318 0.00318 2.03500 A38 2.21861 0.00110 0.00000 0.00199 0.00199 2.22060 A39 3.30026 -0.00011 0.00000 0.01145 0.01147 3.31173 A40 3.13826 0.00005 0.00000 0.00429 0.00428 3.14254 D1 -0.42798 -0.00002 0.00000 0.03374 0.03374 -0.39423 D2 2.73976 -0.00005 0.00000 0.02914 0.02915 2.76891 D3 1.66288 0.00002 0.00000 0.03430 0.03430 1.69718 D4 -1.45256 -0.00001 0.00000 0.02970 0.02970 -1.42286 D5 -2.53030 0.00004 0.00000 0.03476 0.03475 -2.49555 D6 0.63744 0.00001 0.00000 0.03016 0.03016 0.66760 D7 -3.10633 -0.00009 0.00000 -0.00616 -0.00616 -3.11249 D8 0.03042 -0.00004 0.00000 -0.00408 -0.00408 0.02634 D9 0.01027 -0.00006 0.00000 -0.00177 -0.00177 0.00851 D10 -3.13616 -0.00001 0.00000 0.00031 0.00031 -3.13585 D11 3.11014 0.00019 0.00000 0.00924 0.00924 3.11938 D12 -0.03761 0.00011 0.00000 0.00803 0.00803 -0.02958 D13 -0.00651 0.00016 0.00000 0.00486 0.00486 -0.00165 D14 3.12893 0.00008 0.00000 0.00365 0.00365 3.13258 D15 0.00407 -0.00015 0.00000 -0.00578 -0.00578 -0.00171 D16 3.13224 -0.00000 0.00000 0.00193 0.00192 3.13416 D17 -3.13269 -0.00020 0.00000 -0.00785 -0.00785 -3.14055 D18 -0.00452 -0.00005 0.00000 -0.00015 -0.00015 -0.00467 D19 3.11159 0.00034 0.00000 0.01668 0.01668 3.12827 D20 -0.02122 0.00025 0.00000 0.00975 0.00975 -0.01147 D21 -0.01678 0.00020 0.00000 0.00909 0.00909 -0.00769 D22 3.13360 0.00011 0.00000 0.00217 0.00217 3.13576 D23 0.91847 0.00004 0.00000 0.10523 0.10510 1.02357 D24 0.40275 0.00009 0.00000 0.10939 0.10964 0.51239 D25 0.99100 0.00006 0.00000 0.08867 0.08855 1.07955 D26 -2.23242 0.00014 0.00000 0.11257 0.11243 -2.11999 D27 -2.74814 0.00019 0.00000 0.11672 0.11698 -2.63117 D28 -2.15990 0.00016 0.00000 0.09600 0.09589 -2.06401 D29 0.02496 -0.00015 0.00000 -0.00670 -0.00670 0.01826 D30 -3.12114 -0.00013 0.00000 -0.00608 -0.00608 -3.12722 D31 -3.10794 -0.00025 0.00000 -0.01356 -0.01356 -3.12149 D32 0.02915 -0.00023 0.00000 -0.01294 -0.01294 0.01622 D33 2.25661 -0.00016 0.00000 -0.03674 -0.03666 2.21995 D34 -0.01173 -0.00006 0.00000 -0.00050 -0.00050 -0.01222 D35 3.13601 0.00002 0.00000 0.00071 0.00071 3.13672 D36 3.13445 -0.00008 0.00000 -0.00113 -0.00113 3.13333 D37 -0.00099 0.00001 0.00000 0.00008 0.00008 -0.00092 D38 1.54264 0.00012 0.00000 0.01482 0.01480 1.55745 D39 -1.59617 -0.00016 0.00000 0.01311 0.01309 -1.58307 D40 0.10278 -0.00003 0.00000 0.00569 0.00571 0.10848 D41 -3.03603 -0.00031 0.00000 0.00398 0.00400 -3.03204 D42 2.98603 0.00044 0.00000 0.02388 0.02389 3.00993 D43 -0.15278 0.00016 0.00000 0.02217 0.02218 -0.13059 D44 -1.59562 0.00007 0.00000 0.01053 0.01052 -1.58509 D45 1.54876 -0.00022 0.00000 0.00882 0.00881 1.55757 Item Value Threshold Converged? Maximum Force 0.001335 0.000002 NO RMS Force 0.000358 0.000001 NO Maximum Displacement 0.262891 0.000006 NO RMS Displacement 0.070232 0.000004 NO Predicted change in Energy=-7.329071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040843 0.079784 0.044047 2 6 0 0.010441 0.015405 1.552074 3 6 0 1.220510 -0.114559 2.239731 4 6 0 1.273779 -0.208756 3.626542 5 6 0 0.099455 -0.176008 4.422692 6 8 0 0.128808 -0.278112 5.730245 7 6 0 -1.120994 -0.027034 3.712376 8 6 0 -1.155328 0.057601 2.325960 9 1 0 -2.116261 0.166523 1.829716 10 1 0 -2.043607 0.016663 4.282604 11 1 0 2.232337 -0.315647 4.123975 12 1 0 2.148708 -0.145661 1.675192 13 1 0 0.914669 0.408005 -0.371145 14 1 0 -0.267495 -0.896372 -0.399526 15 1 0 -0.811194 0.773604 -0.302438 16 6 0 1.331145 1.289199 6.670127 17 1 0 1.975367 0.472453 6.932929 18 1 0 1.379976 1.688929 5.674299 19 6 0 0.168648 1.653600 7.581816 20 8 0 0.104857 1.033620 8.673957 21 8 0 -0.620685 2.537541 7.161591 22 17 0 2.847934 2.796265 7.397411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510272 0.000000 3 C 2.539648 1.397867 0.000000 4 C 3.826977 2.439198 1.391026 0.000000 5 C 4.388353 2.878369 2.454762 1.419142 0.000000 6 O 5.699975 4.190140 3.660908 2.396108 1.311861 7 C 3.825542 2.439026 2.767487 2.403191 1.419943 8 C 2.539625 1.399892 2.383628 2.768216 2.454657 9 H 2.739251 2.150065 3.373598 3.855099 3.427864 10 H 4.688327 3.416856 3.852922 3.389141 2.156261 11 H 4.687166 3.414834 2.148163 1.085219 2.158220 12 H 2.739634 2.147857 1.086841 2.139450 3.427698 13 H 1.092300 2.161143 2.680166 4.060893 4.897604 14 H 1.095905 2.171941 3.129068 4.365496 4.889515 15 H 1.093105 2.165447 3.373319 4.555109 4.904885 16 C 6.873862 5.437028 4.648783 3.392723 2.952093 17 H 7.188601 5.746601 4.789624 3.447966 3.200131 18 H 6.025597 4.655002 3.882558 2.793886 2.585390 19 C 7.703165 6.250320 5.724567 4.509310 3.651344 20 O 8.683684 7.194921 6.630404 5.327877 4.420009 21 O 7.552233 6.182731 5.886284 4.860834 3.922182 22 Cl 8.354416 7.067709 6.141910 5.072235 5.023693 6 7 8 9 10 6 O 0.000000 7 C 2.386805 0.000000 8 C 3.653883 1.389421 0.000000 9 H 4.522406 2.138324 1.086974 0.000000 10 H 2.627155 1.085487 2.149225 2.458535 0.000000 11 H 2.646950 3.390802 3.853368 4.940285 4.291769 12 H 4.532217 3.854237 3.373643 4.279170 4.939681 13 H 6.189935 4.583485 3.417902 3.753484 5.528284 14 H 6.173604 4.288583 3.021024 3.084997 5.090240 15 H 6.195399 4.105573 2.745827 2.572514 4.807744 16 C 2.187569 4.061250 5.154723 6.047693 4.325340 17 H 2.327999 4.495431 5.585474 6.548114 4.835713 18 H 2.331910 3.612274 4.505594 5.414998 4.056379 19 C 2.676082 4.411380 5.650146 6.365442 4.296328 20 O 3.222833 5.219673 6.545055 7.247679 4.993404 21 O 3.246289 4.327175 5.460703 6.023899 4.082659 22 Cl 4.429998 6.107609 7.017549 7.909361 6.430815 11 12 13 14 15 11 H 0.000000 12 H 2.456100 0.000000 13 H 4.739834 2.452936 0.000000 14 H 5.200813 3.272011 1.760600 0.000000 15 H 5.481120 3.676559 1.765499 1.758936 0.000000 16 C 3.141746 5.260856 7.108409 7.570493 7.312463 17 H 2.928712 5.296783 7.380971 7.789031 7.759262 18 H 2.673640 4.466489 6.197151 6.803623 6.431207 19 C 4.482567 6.484303 8.084408 8.390136 7.993493 20 O 5.200867 7.385847 9.102805 9.283943 9.026761 21 O 5.050497 6.705944 7.977115 8.311858 7.671994 22 Cl 4.558326 6.472065 8.354146 9.172441 8.761737 16 17 18 19 20 16 C 0.000000 17 H 1.072922 0.000000 18 H 1.074171 1.848906 0.000000 19 C 1.521632 2.253973 2.259908 0.000000 20 O 2.363141 2.616275 3.324651 1.257464 0.000000 21 O 2.368445 3.325111 2.633405 1.257373 2.252874 22 Cl 2.258503 2.525315 2.519962 2.918606 3.501565 21 22 21 O 0.000000 22 Cl 3.486239 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 -4.911023 0.734714 0.650540 2 6 0 -3.531159 0.299847 0.217193 3 6 0 -2.679481 1.156575 -0.486152 4 6 0 -1.420540 0.752749 -0.918523 5 6 0 -0.928635 -0.554461 -0.667133 6 8 0 0.249572 -0.957845 -1.079552 7 6 0 -1.797275 -1.408528 0.062436 8 6 0 -3.054877 -0.990146 0.479431 9 1 0 -3.683435 -1.684275 1.031350 10 1 0 -1.455929 -2.413660 0.289319 11 1 0 -0.790739 1.444896 -1.468052 12 1 0 -3.010311 2.168463 -0.704914 13 1 0 -4.982126 1.822927 0.712634 14 1 0 -5.684246 0.399982 -0.050237 15 1 0 -5.171422 0.326822 1.630690 16 6 0 1.881041 0.274185 -0.301177 17 1 0 1.997459 0.559488 -1.328898 18 1 0 1.103167 0.733584 0.279949 19 6 0 2.589238 -0.967918 0.219400 20 8 0 3.381405 -1.530300 -0.578982 21 8 0 2.318305 -1.318898 1.396003 22 17 0 3.364682 1.842118 0.363077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723405 0.2957897 0.2642884 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 806.2215453729 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.28D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002289 -0.000273 -0.002214 Ang= -0.37 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. Inv3: Mode=1 IEnd= 11856432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1529 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1667 362. Error on total polarization charges = 0.03103 SCF Done: E(RB3LYP) = -1034.73679472 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0034 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 0.11381398D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.24D+02 1.15D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.84D+01 1.05D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.80D-01 1.79D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.37D-03 1.33D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.56D-05 8.28D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.67D-08 4.08D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.09D-10 8.98D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.96D-13 4.88D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.86D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013366 -0.000008345 -0.000000273 2 6 -0.000034025 0.000021342 -0.000031040 3 6 0.000020653 -0.000013485 -0.000016710 4 6 -0.000005965 -0.000032582 -0.000019632 5 6 0.000071698 -0.000086074 0.000046026 6 8 -0.000026230 0.000147977 0.000115248 7 6 -0.000011979 -0.000030481 -0.000068919 8 6 -0.000012088 -0.000000579 0.000026443 9 1 -0.000002004 -0.000024369 0.000013805 10 1 0.000023541 -0.000046385 0.000015964 11 1 0.000000712 -0.000017244 -0.000037911 12 1 -0.000005548 0.000014246 -0.000001584 13 1 -0.000016872 0.000003869 -0.000008315 14 1 -0.000006172 -0.000006104 0.000009745 15 1 -0.000019346 0.000007849 0.000010133 16 6 -0.000054788 -0.000023861 -0.000089846 17 1 -0.000011862 0.000096130 -0.000014710 18 1 -0.000010595 0.000026685 0.000070395 19 6 0.000003908 0.000012024 -0.000076734 20 8 0.000021446 -0.000128398 -0.000015314 21 8 0.000249914 0.000115737 0.000025722 22 17 -0.000161030 -0.000027953 0.000047507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249914 RMS 0.000058378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000269778 RMS 0.000072718 Search for a saddle point. Step number 24 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02284 0.00008 0.00111 0.00594 0.00967 Eigenvalues --- 0.01403 0.01468 0.01620 0.01743 0.01850 Eigenvalues --- 0.01940 0.02133 0.02154 0.02478 0.02767 Eigenvalues --- 0.02790 0.04343 0.04655 0.05712 0.05726 Eigenvalues --- 0.05815 0.06113 0.07338 0.08481 0.08705 Eigenvalues --- 0.10473 0.10936 0.11747 0.11842 0.12088 Eigenvalues --- 0.12553 0.13763 0.14550 0.17674 0.18682 Eigenvalues --- 0.19273 0.19589 0.20518 0.21671 0.22846 Eigenvalues --- 0.29753 0.29931 0.31951 0.32119 0.33052 Eigenvalues --- 0.33416 0.33636 0.34319 0.34444 0.34906 Eigenvalues --- 0.35095 0.35498 0.35949 0.38549 0.42802 Eigenvalues --- 0.43525 0.47184 0.50804 0.52029 0.72314 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61482 0.54572 0.24296 -0.23730 0.22256 D42 A34 A32 R14 R15 1 -0.21690 0.16426 0.16320 0.13769 0.12882 RFO step: Lambda0=7.182144705D-10 Lambda=-1.59717001D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01314035 RMS(Int)= 0.00007681 Iteration 2 RMS(Cart)= 0.00011349 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 -0.00000 0.00000 0.00001 0.00001 2.85401 R2 2.06415 0.00000 0.00000 0.00002 0.00002 2.06416 R3 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 R4 2.06567 0.00001 0.00000 0.00004 0.00004 2.06570 R5 2.64159 0.00004 0.00000 -0.00003 -0.00003 2.64156 R6 2.64541 -0.00002 0.00000 0.00006 0.00006 2.64547 R7 2.62866 0.00005 0.00000 0.00019 0.00019 2.62885 R8 2.05383 -0.00000 0.00000 0.00001 0.00001 2.05384 R9 2.68179 0.00005 0.00000 0.00017 0.00017 2.68196 R10 2.05077 -0.00001 0.00000 -0.00009 -0.00009 2.05068 R11 2.47906 0.00006 0.00000 -0.00019 -0.00019 2.47887 R12 2.68330 0.00002 0.00000 0.00032 0.00032 2.68363 R13 4.13391 -0.00002 0.00000 -0.00184 -0.00184 4.13207 R14 4.39928 -0.00009 0.00000 -0.00128 -0.00128 4.39800 R15 4.40667 0.00011 0.00000 0.00366 0.00366 4.41033 R16 2.62563 -0.00004 0.00000 -0.00020 -0.00020 2.62543 R17 2.05127 -0.00002 0.00000 -0.00001 -0.00001 2.05126 R18 2.05408 -0.00001 0.00000 -0.00000 -0.00000 2.05408 R19 2.02753 -0.00008 0.00000 -0.00020 -0.00020 2.02733 R20 2.02989 -0.00005 0.00000 -0.00001 -0.00001 2.02988 R21 2.87547 -0.00023 0.00000 -0.00056 -0.00056 2.87491 R22 4.26795 -0.00012 0.00000 -0.00394 -0.00394 4.26401 R23 2.37626 0.00005 0.00000 -0.00000 -0.00000 2.37626 R24 2.37609 -0.00008 0.00000 -0.00002 -0.00002 2.37607 A1 1.94190 0.00001 0.00000 0.00005 0.00005 1.94196 A2 1.95326 -0.00001 0.00000 0.00012 0.00012 1.95338 A3 1.94710 -0.00002 0.00000 -0.00015 -0.00015 1.94695 A4 1.86996 0.00000 0.00000 0.00001 0.00001 1.86997 A5 1.88102 -0.00000 0.00000 -0.00012 -0.00012 1.88090 A6 1.86640 0.00001 0.00000 0.00009 0.00009 1.86649 A7 2.12299 0.00004 0.00000 0.00022 0.00022 2.12321 A8 2.12050 -0.00002 0.00000 -0.00000 -0.00000 2.12050 A9 2.03950 -0.00002 0.00000 -0.00022 -0.00022 2.03928 A10 2.12926 0.00001 0.00000 0.00026 0.00026 2.12953 A11 2.07880 -0.00000 0.00000 -0.00002 -0.00002 2.07878 A12 2.07512 -0.00001 0.00000 -0.00025 -0.00025 2.07487 A13 2.12475 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A14 2.09148 -0.00003 0.00000 -0.00055 -0.00055 2.09093 A15 2.06693 0.00003 0.00000 0.00056 0.00056 2.06750 A16 2.13987 0.00019 0.00000 0.00124 0.00124 2.14112 A17 2.01863 -0.00006 0.00000 -0.00037 -0.00037 2.01826 A18 2.12468 -0.00013 0.00000 -0.00087 -0.00087 2.12381 A19 1.96576 0.00018 0.00000 0.00622 0.00622 1.97197 A20 2.10316 0.00010 0.00000 0.00258 0.00257 2.10574 A21 1.49316 0.00020 0.00000 0.00678 0.00679 1.49995 A22 0.81599 -0.00003 0.00000 -0.00028 -0.00028 0.81571 A23 2.12562 0.00006 0.00000 0.00034 0.00034 2.12596 A24 2.06233 -0.00005 0.00000 -0.00042 -0.00042 2.06191 A25 2.09524 -0.00001 0.00000 0.00007 0.00007 2.09531 A26 2.12846 0.00000 0.00000 0.00002 0.00002 2.12849 A27 2.07925 0.00000 0.00000 0.00005 0.00005 2.07931 A28 2.07544 -0.00001 0.00000 -0.00008 -0.00008 2.07537 A29 1.57990 0.00005 0.00000 -0.00285 -0.00285 1.57705 A30 2.07494 -0.00000 0.00000 0.00001 0.00001 2.07495 A31 2.08779 0.00006 0.00000 0.00096 0.00096 2.08875 A32 1.59664 0.00005 0.00000 0.00033 0.00033 1.59697 A33 2.09563 -0.00003 0.00000 -0.00093 -0.00093 2.09469 A34 1.59049 0.00012 0.00000 0.00218 0.00218 1.59267 A35 1.73183 -0.00027 0.00000 -0.00265 -0.00265 1.72918 A36 2.02758 -0.00002 0.00000 0.00033 0.00033 2.02791 A37 2.03500 -0.00013 0.00000 -0.00086 -0.00086 2.03414 A38 2.22060 0.00016 0.00000 0.00053 0.00053 2.22113 A39 3.31173 -0.00022 0.00000 -0.00551 -0.00551 3.30622 A40 3.14254 -0.00008 0.00000 -0.00239 -0.00239 3.14015 D1 -0.39423 -0.00001 0.00000 -0.00022 -0.00022 -0.39446 D2 2.76891 0.00000 0.00000 -0.00010 -0.00010 2.76881 D3 1.69718 -0.00000 0.00000 -0.00009 -0.00009 1.69709 D4 -1.42286 0.00001 0.00000 0.00003 0.00003 -1.42283 D5 -2.49555 -0.00000 0.00000 -0.00001 -0.00001 -2.49555 D6 0.66760 0.00000 0.00000 0.00012 0.00012 0.66771 D7 -3.11249 -0.00001 0.00000 -0.00075 -0.00075 -3.11324 D8 0.02634 -0.00000 0.00000 -0.00056 -0.00056 0.02578 D9 0.00851 -0.00001 0.00000 -0.00086 -0.00086 0.00764 D10 -3.13585 -0.00001 0.00000 -0.00067 -0.00067 -3.13652 D11 3.11938 0.00001 0.00000 0.00113 0.00113 3.12051 D12 -0.02958 0.00001 0.00000 0.00112 0.00112 -0.02846 D13 -0.00165 0.00002 0.00000 0.00124 0.00124 -0.00041 D14 3.13258 0.00002 0.00000 0.00123 0.00123 3.13381 D15 -0.00171 -0.00001 0.00000 -0.00101 -0.00101 -0.00272 D16 3.13416 -0.00001 0.00000 -0.00049 -0.00049 3.13368 D17 -3.14055 -0.00002 0.00000 -0.00120 -0.00120 3.14144 D18 -0.00467 -0.00001 0.00000 -0.00067 -0.00067 -0.00535 D19 3.12827 0.00001 0.00000 0.00185 0.00185 3.13012 D20 -0.01147 0.00003 0.00000 0.00240 0.00240 -0.00907 D21 -0.00769 0.00000 0.00000 0.00133 0.00133 -0.00635 D22 3.13576 0.00003 0.00000 0.00188 0.00188 3.13765 D23 1.02357 -0.00000 0.00000 -0.01989 -0.01989 1.00368 D24 0.51239 -0.00005 0.00000 -0.02237 -0.02237 0.49002 D25 1.07955 0.00004 0.00000 -0.01731 -0.01731 1.06224 D26 -2.11999 -0.00003 0.00000 -0.02047 -0.02047 -2.14046 D27 -2.63117 -0.00008 0.00000 -0.02296 -0.02295 -2.65412 D28 -2.06401 0.00002 0.00000 -0.01789 -0.01789 -2.08190 D29 0.01826 -0.00003 0.00000 -0.00202 -0.00202 0.01624 D30 -3.12722 -0.00004 0.00000 -0.00198 -0.00198 -3.12920 D31 -3.12149 -0.00001 0.00000 -0.00148 -0.00148 -3.12297 D32 0.01622 -0.00001 0.00000 -0.00144 -0.00144 0.01478 D33 2.21995 0.00007 0.00000 0.00503 0.00503 2.22498 D34 -0.01222 0.00000 0.00000 0.00024 0.00024 -0.01199 D35 3.13672 -0.00000 0.00000 0.00025 0.00025 3.13697 D36 3.13333 0.00001 0.00000 0.00020 0.00020 3.13352 D37 -0.00092 0.00001 0.00000 0.00020 0.00020 -0.00071 D38 1.55745 -0.00010 0.00000 -0.00867 -0.00867 1.54878 D39 -1.58307 -0.00017 0.00000 -0.00968 -0.00968 -1.59275 D40 0.10848 -0.00010 0.00000 -0.00724 -0.00723 0.10125 D41 -3.03204 -0.00017 0.00000 -0.00825 -0.00825 -3.04028 D42 3.00993 0.00002 0.00000 -0.00704 -0.00704 3.00289 D43 -0.13059 -0.00006 0.00000 -0.00805 -0.00805 -0.13864 D44 -1.58509 -0.00002 0.00000 -0.00628 -0.00628 -1.59137 D45 1.55757 -0.00009 0.00000 -0.00729 -0.00729 1.55029 Item Value Threshold Converged? Maximum Force 0.000270 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.041913 0.000006 NO RMS Displacement 0.013141 0.000004 NO Predicted change in Energy=-8.011203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040844 0.074425 0.040889 2 6 0 0.008210 0.013658 1.549143 3 6 0 1.217849 -0.105348 2.239508 4 6 0 1.269459 -0.195303 3.626763 5 6 0 0.093565 -0.167914 4.420957 6 8 0 0.119944 -0.263993 5.728927 7 6 0 -1.126748 -0.031869 3.707480 8 6 0 -1.159288 0.048212 2.320854 9 1 0 -2.120252 0.147364 1.822632 10 1 0 -2.050701 0.005461 4.275972 11 1 0 2.228145 -0.294077 4.125525 12 1 0 2.147368 -0.130914 1.676860 13 1 0 0.912731 0.409459 -0.373337 14 1 0 -0.258935 -0.904384 -0.401123 15 1 0 -0.816037 0.761487 -0.308313 16 6 0 1.336990 1.287003 6.674658 17 1 0 1.972920 0.463093 6.934850 18 1 0 1.392519 1.691795 5.681232 19 6 0 0.174920 1.657934 7.583764 20 8 0 0.096245 1.027758 8.669076 21 8 0 -0.598544 2.557979 7.168268 22 17 0 2.860707 2.775218 7.419590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510275 0.000000 3 C 2.539794 1.397853 0.000000 4 C 3.827289 2.439450 1.391126 0.000000 5 C 4.388826 2.878813 2.454922 1.419231 0.000000 6 O 5.700364 4.190485 3.661503 2.396913 1.311759 7 C 3.825490 2.438979 2.767214 2.403129 1.420113 8 C 2.539654 1.399922 2.383480 2.768304 2.454951 9 H 2.739319 2.150122 3.373510 3.855185 3.428072 10 H 4.688306 3.416838 3.852646 3.388988 2.156145 11 H 4.687041 3.414755 2.147877 1.085172 2.158617 12 H 2.739861 2.147838 1.086845 2.139391 3.427760 13 H 1.092308 2.161191 2.680501 4.061255 4.897922 14 H 1.095904 2.172028 3.129262 4.366080 4.890715 15 H 1.093124 2.165358 3.373349 4.555169 4.904809 16 C 6.882999 5.445913 4.650096 3.389905 2.956698 17 H 7.192567 5.750471 4.789519 3.445545 3.201532 18 H 6.040190 4.669755 3.886605 2.792334 2.595013 19 C 7.710319 6.256842 5.723454 4.504482 3.652901 20 O 8.681777 7.192329 6.624293 5.319514 4.413180 21 O 7.568263 6.198087 5.889419 4.859244 3.931568 22 Cl 8.376068 7.086967 6.150601 5.073618 5.030994 6 7 8 9 10 6 O 0.000000 7 C 2.386288 0.000000 8 C 3.653610 1.389318 0.000000 9 H 4.521817 2.138183 1.086972 0.000000 10 H 2.625907 1.085480 2.149171 2.458424 0.000000 11 H 2.648832 3.390991 3.853401 4.940318 4.291956 12 H 4.532924 3.853967 3.373542 4.279167 4.939410 13 H 6.190288 4.583373 3.417956 3.753660 5.528221 14 H 6.175043 4.288939 3.021131 3.084763 5.090527 15 H 6.194831 4.105185 2.745742 2.572752 4.807457 16 C 2.186595 4.075976 5.169296 6.065762 4.344249 17 H 2.327321 4.502094 5.592121 6.556563 4.844439 18 H 2.333844 3.635027 4.528270 5.441840 4.083411 19 C 2.671563 4.424404 5.662997 6.382811 4.315732 20 O 3.211489 5.218808 6.544907 7.249948 4.995381 21 O 3.248300 4.354695 5.487330 6.058257 4.121830 22 Cl 4.427971 6.128564 7.042303 7.939869 6.455681 11 12 13 14 15 11 H 0.000000 12 H 2.455424 0.000000 13 H 4.739729 2.453495 0.000000 14 H 5.200825 3.272088 1.760613 0.000000 15 H 5.480892 3.676827 1.765444 1.759006 0.000000 16 C 3.129226 5.257869 7.115077 7.577324 7.326226 17 H 2.920746 5.294312 7.384882 7.788946 7.767286 18 H 2.657478 4.463974 6.207446 6.816340 6.451189 19 C 4.470514 6.479355 8.088171 8.397150 8.004404 20 O 5.190000 7.378395 9.100230 9.280508 9.027551 21 O 5.038123 6.702666 7.985981 8.330604 7.692461 22 Cl 4.546600 6.475601 8.373837 9.188862 8.791703 16 17 18 19 20 16 C 0.000000 17 H 1.072817 0.000000 18 H 1.074167 1.848820 0.000000 19 C 1.521338 2.254227 2.259052 0.000000 20 O 2.363125 2.616925 3.323926 1.257464 0.000000 21 O 2.367556 3.324975 2.631706 1.257364 2.253161 22 Cl 2.256417 2.523700 2.520173 2.913541 3.501011 21 22 21 O 0.000000 22 Cl 3.475165 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 -4.918328 0.738053 0.644499 2 6 0 -3.537564 0.302269 0.214948 3 6 0 -2.677430 1.163259 -0.472698 4 6 0 -1.417013 0.759327 -0.900973 5 6 0 -0.931485 -0.552324 -0.660030 6 8 0 0.248431 -0.956517 -1.066403 7 6 0 -1.809737 -1.411428 0.052246 8 6 0 -3.068621 -0.992886 0.464842 9 1 0 -3.704172 -1.691119 1.003410 10 1 0 -1.474314 -2.420752 0.269094 11 1 0 -0.781338 1.455411 -1.438542 12 1 0 -3.002468 2.178991 -0.682156 13 1 0 -4.985125 1.825752 0.719248 14 1 0 -5.688498 0.415162 -0.065138 15 1 0 -5.186718 0.319677 1.618074 16 6 0 1.883912 0.275782 -0.299696 17 1 0 1.995956 0.558017 -1.328640 18 1 0 1.111122 0.739869 0.284473 19 6 0 2.589084 -0.967459 0.221413 20 8 0 3.368850 -1.540803 -0.581369 21 8 0 2.328656 -1.307319 1.403629 22 17 0 3.380657 1.833444 0.352119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785677 0.2949337 0.2634645 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 806.0903947259 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000125 0.000830 Ang= 0.10 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. Inv3: Mode=1 IEnd= 11928108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1130 541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1685 248. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680319 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0034 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 0.11421559D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.22D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.85D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.74D-01 1.79D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.29D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.50D-05 8.27D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.64D-08 4.12D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D-10 8.97D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.92D-13 4.85D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.81D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012120 -0.000004768 0.000002166 2 6 -0.000002641 -0.000008047 0.000004185 3 6 -0.000007964 0.000000816 -0.000003144 4 6 0.000003092 0.000002690 -0.000003281 5 6 0.000001142 0.000001069 -0.000002816 6 8 0.000008446 -0.000019147 0.000003103 7 6 0.000002337 0.000000005 0.000008055 8 6 -0.000003345 -0.000002901 0.000005740 9 1 -0.000006855 -0.000007362 0.000008833 10 1 -0.000001324 -0.000004690 0.000004273 11 1 0.000004887 0.000006150 -0.000010145 12 1 -0.000005719 0.000002567 -0.000005948 13 1 -0.000014337 -0.000002780 -0.000001882 14 1 -0.000011489 -0.000005625 0.000003072 15 1 -0.000014931 -0.000007544 0.000003401 16 6 0.000001532 0.000010926 -0.000009689 17 1 0.000001650 0.000016121 0.000004713 18 1 0.000003444 0.000002130 0.000000565 19 6 0.000018740 -0.000014826 -0.000003917 20 8 -0.000009573 0.000008923 -0.000016349 21 8 0.000007932 0.000018339 0.000021234 22 17 0.000037098 0.000007951 -0.000012170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037098 RMS 0.000009588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042431 RMS 0.000010147 Search for a saddle point. Step number 25 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02303 0.00007 0.00056 0.00455 0.00814 Eigenvalues --- 0.01401 0.01460 0.01589 0.01731 0.01778 Eigenvalues --- 0.01910 0.02115 0.02145 0.02464 0.02761 Eigenvalues --- 0.02786 0.04157 0.04588 0.05713 0.05740 Eigenvalues --- 0.05815 0.06063 0.07155 0.08413 0.08706 Eigenvalues --- 0.10449 0.10934 0.11678 0.11745 0.11843 Eigenvalues --- 0.12551 0.13749 0.14551 0.17640 0.18633 Eigenvalues --- 0.19271 0.19593 0.20543 0.21596 0.22689 Eigenvalues --- 0.29703 0.29885 0.31945 0.32115 0.33045 Eigenvalues --- 0.33404 0.33623 0.34312 0.34440 0.34904 Eigenvalues --- 0.35098 0.35510 0.35948 0.38517 0.42793 Eigenvalues --- 0.43518 0.47186 0.50801 0.52027 0.72319 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61585 0.54822 0.24388 -0.23481 0.22158 D42 A32 A34 R14 R15 1 -0.21251 0.16392 0.16271 0.13660 0.12603 RFO step: Lambda0=1.438239874D-10 Lambda=-1.23544842D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115545 RMS(Int)= 0.00008213 Iteration 2 RMS(Cart)= 0.00008637 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85401 0.00000 0.00000 -0.00000 -0.00000 2.85401 R2 2.06416 -0.00000 0.00000 0.00007 0.00007 2.06424 R3 2.07096 0.00000 0.00000 0.00006 0.00006 2.07102 R4 2.06570 0.00000 0.00000 -0.00012 -0.00012 2.06559 R5 2.64156 -0.00000 0.00000 0.00009 0.00009 2.64164 R6 2.64547 -0.00000 0.00000 -0.00013 -0.00013 2.64534 R7 2.62885 0.00000 0.00000 -0.00013 -0.00013 2.62872 R8 2.05384 0.00000 0.00000 0.00002 0.00002 2.05386 R9 2.68196 0.00001 0.00000 0.00025 0.00025 2.68221 R10 2.05068 0.00000 0.00000 -0.00004 -0.00004 2.05064 R11 2.47887 0.00001 0.00000 -0.00013 -0.00013 2.47873 R12 2.68363 0.00000 0.00000 -0.00003 -0.00003 2.68359 R13 4.13207 0.00002 0.00000 0.00038 0.00038 4.13245 R14 4.39800 -0.00001 0.00000 -0.00019 -0.00019 4.39781 R15 4.41033 0.00001 0.00000 0.00117 0.00117 4.41150 R16 2.62543 -0.00001 0.00000 0.00012 0.00012 2.62554 R17 2.05126 0.00000 0.00000 0.00001 0.00001 2.05127 R18 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R19 2.02733 -0.00001 0.00000 -0.00001 -0.00001 2.02732 R20 2.02988 -0.00001 0.00000 0.00002 0.00002 2.02990 R21 2.87491 0.00001 0.00000 0.00006 0.00006 2.87498 R22 4.26401 0.00002 0.00000 -0.00074 -0.00074 4.26327 R23 2.37626 -0.00001 0.00000 -0.00006 -0.00006 2.37620 R24 2.37607 0.00000 0.00000 0.00001 0.00001 2.37608 A1 1.94196 0.00000 0.00000 0.00029 0.00029 1.94225 A2 1.95338 -0.00000 0.00000 -0.00001 -0.00001 1.95337 A3 1.94695 -0.00000 0.00000 -0.00023 -0.00023 1.94672 A4 1.86997 0.00000 0.00000 -0.00029 -0.00029 1.86968 A5 1.88090 0.00000 0.00000 0.00010 0.00010 1.88100 A6 1.86649 -0.00000 0.00000 0.00013 0.00013 1.86662 A7 2.12321 0.00001 0.00000 -0.00017 -0.00017 2.12305 A8 2.12050 -0.00001 0.00000 0.00023 0.00023 2.12073 A9 2.03928 0.00000 0.00000 -0.00007 -0.00007 2.03921 A10 2.12953 0.00000 0.00000 0.00006 0.00006 2.12959 A11 2.07878 -0.00000 0.00000 0.00002 0.00002 2.07880 A12 2.07487 0.00000 0.00000 -0.00009 -0.00009 2.07479 A13 2.12475 -0.00000 0.00000 0.00001 0.00001 2.12476 A14 2.09093 -0.00000 0.00000 -0.00022 -0.00022 2.09071 A15 2.06750 0.00001 0.00000 0.00020 0.00020 2.06770 A16 2.14112 0.00002 0.00000 0.00026 0.00026 2.14138 A17 2.01826 -0.00000 0.00000 -0.00010 -0.00010 2.01815 A18 2.12381 -0.00002 0.00000 -0.00016 -0.00016 2.12365 A19 1.97197 0.00001 0.00000 0.00246 0.00246 1.97444 A20 2.10574 0.00002 0.00000 0.00289 0.00289 2.10863 A21 1.49995 0.00001 0.00000 0.00248 0.00248 1.50243 A22 0.81571 -0.00000 0.00000 -0.00008 -0.00008 0.81563 A23 2.12596 0.00000 0.00000 0.00001 0.00001 2.12598 A24 2.06191 0.00000 0.00000 0.00006 0.00006 2.06197 A25 2.09531 -0.00001 0.00000 -0.00008 -0.00008 2.09523 A26 2.12849 0.00000 0.00000 0.00007 0.00007 2.12856 A27 2.07931 0.00000 0.00000 -0.00002 -0.00002 2.07928 A28 2.07537 -0.00000 0.00000 -0.00005 -0.00005 2.07532 A29 1.57705 0.00001 0.00000 -0.00070 -0.00070 1.57634 A30 2.07495 0.00001 0.00000 0.00005 0.00005 2.07501 A31 2.08875 -0.00000 0.00000 0.00001 0.00001 2.08876 A32 1.59697 -0.00002 0.00000 -0.00014 -0.00014 1.59683 A33 2.09469 -0.00001 0.00000 -0.00020 -0.00020 2.09450 A34 1.59267 -0.00000 0.00000 0.00047 0.00047 1.59314 A35 1.72918 0.00003 0.00000 0.00022 0.00022 1.72940 A36 2.02791 0.00002 0.00000 0.00003 0.00003 2.02795 A37 2.03414 0.00001 0.00000 -0.00005 -0.00005 2.03409 A38 2.22113 -0.00003 0.00000 0.00002 0.00002 2.22115 A39 3.30622 0.00004 0.00000 -0.00048 -0.00048 3.30574 A40 3.14015 -0.00002 0.00000 -0.00075 -0.00075 3.13939 D1 -0.39446 -0.00000 0.00000 -0.01755 -0.01755 -0.41201 D2 2.76881 -0.00000 0.00000 -0.01685 -0.01685 2.75195 D3 1.69709 -0.00000 0.00000 -0.01772 -0.01772 1.67936 D4 -1.42283 -0.00000 0.00000 -0.01703 -0.01703 -1.43986 D5 -2.49555 -0.00000 0.00000 -0.01772 -0.01772 -2.51327 D6 0.66771 -0.00000 0.00000 -0.01703 -0.01703 0.65069 D7 -3.11324 0.00000 0.00000 0.00116 0.00116 -3.11208 D8 0.02578 0.00000 0.00000 0.00097 0.00097 0.02675 D9 0.00764 0.00000 0.00000 0.00050 0.00050 0.00815 D10 -3.13652 0.00000 0.00000 0.00031 0.00031 -3.13621 D11 3.12051 -0.00000 0.00000 -0.00097 -0.00097 3.11954 D12 -0.02846 0.00000 0.00000 -0.00088 -0.00088 -0.02933 D13 -0.00041 -0.00000 0.00000 -0.00030 -0.00030 -0.00071 D14 3.13381 0.00000 0.00000 -0.00021 -0.00021 3.13360 D15 -0.00272 -0.00000 0.00000 -0.00009 -0.00009 -0.00281 D16 3.13368 -0.00000 0.00000 -0.00032 -0.00032 3.13336 D17 3.14144 -0.00000 0.00000 0.00011 0.00011 3.14154 D18 -0.00535 0.00000 0.00000 -0.00012 -0.00012 -0.00547 D19 3.13012 -0.00000 0.00000 -0.00110 -0.00110 3.12902 D20 -0.00907 -0.00000 0.00000 -0.00051 -0.00051 -0.00958 D21 -0.00635 -0.00001 0.00000 -0.00087 -0.00087 -0.00722 D22 3.13765 -0.00000 0.00000 -0.00028 -0.00028 3.13736 D23 1.00368 -0.00001 0.00000 -0.01156 -0.01156 0.99212 D24 0.49002 -0.00001 0.00000 -0.01214 -0.01214 0.47788 D25 1.06224 -0.00001 0.00000 -0.01232 -0.01232 1.04992 D26 -2.14046 -0.00001 0.00000 -0.01218 -0.01218 -2.15264 D27 -2.65412 -0.00001 0.00000 -0.01276 -0.01277 -2.66689 D28 -2.08190 -0.00002 0.00000 -0.01294 -0.01294 -2.09485 D29 0.01624 0.00000 0.00000 0.00071 0.00071 0.01695 D30 -3.12920 -0.00000 0.00000 0.00029 0.00029 -3.12891 D31 -3.12297 0.00001 0.00000 0.00129 0.00129 -3.12168 D32 0.01478 0.00000 0.00000 0.00087 0.00087 0.01564 D33 2.22498 -0.00002 0.00000 -0.00176 -0.00176 2.22321 D34 -0.01199 -0.00000 0.00000 -0.00032 -0.00032 -0.01231 D35 3.13697 -0.00000 0.00000 -0.00041 -0.00041 3.13656 D36 3.13352 0.00000 0.00000 0.00011 0.00011 3.13363 D37 -0.00071 0.00000 0.00000 0.00002 0.00002 -0.00069 D38 1.54878 -0.00002 0.00000 -0.00187 -0.00187 1.54690 D39 -1.59275 -0.00002 0.00000 -0.00196 -0.00196 -1.59472 D40 0.10125 -0.00001 0.00000 -0.00115 -0.00115 0.10010 D41 -3.04028 -0.00001 0.00000 -0.00124 -0.00124 -3.04152 D42 3.00289 -0.00001 0.00000 -0.00177 -0.00177 3.00112 D43 -0.13864 -0.00001 0.00000 -0.00185 -0.00185 -0.14049 D44 -1.59137 -0.00000 0.00000 -0.00112 -0.00112 -1.59249 D45 1.55029 -0.00000 0.00000 -0.00121 -0.00121 1.54908 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.042609 0.000006 NO RMS Displacement 0.011159 0.000004 NO Predicted change in Energy=-6.176310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040833 0.070815 0.039334 2 6 0 0.006509 0.013967 1.547796 3 6 0 1.215906 -0.098061 2.239842 4 6 0 1.266329 -0.185765 3.627216 5 6 0 0.089292 -0.162959 4.420093 6 8 0 0.114202 -0.258211 5.728082 7 6 0 -1.130713 -0.033224 3.704951 8 6 0 -1.161949 0.044465 2.318098 9 1 0 -2.122780 0.138362 1.818609 10 1 0 -2.055565 0.000737 4.272200 11 1 0 2.224979 -0.279364 4.126998 12 1 0 2.146247 -0.120021 1.678378 13 1 0 0.905925 0.425855 -0.373966 14 1 0 -0.236387 -0.913428 -0.401237 15 1 0 -0.830310 0.739962 -0.312450 16 6 0 1.340909 1.282701 6.678273 17 1 0 1.969068 0.453381 6.940131 18 1 0 1.403184 1.687661 5.685303 19 6 0 0.178292 1.662223 7.583179 20 8 0 0.089415 1.030798 8.666941 21 8 0 -0.585327 2.569920 7.166110 22 17 0 2.873834 2.757231 7.430297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510275 0.000000 3 C 2.539714 1.397898 0.000000 4 C 3.827193 2.439473 1.391058 0.000000 5 C 4.388922 2.878932 2.454988 1.419363 0.000000 6 O 5.700363 4.190521 3.661587 2.397140 1.311689 7 C 3.825625 2.439020 2.767195 2.403148 1.420095 8 C 2.539756 1.399853 2.383407 2.768273 2.454998 9 H 2.739504 2.150043 3.373449 3.855150 3.428087 10 H 4.688412 3.416826 3.852631 3.389066 2.156173 11 H 4.686740 3.414665 2.147664 1.085151 2.158846 12 H 2.739745 2.147902 1.086857 2.139287 3.427815 13 H 1.092347 2.161428 2.683760 4.063672 4.898632 14 H 1.095937 2.172047 3.122383 4.360743 4.890245 15 H 1.093061 2.165144 3.376903 4.557832 4.904885 16 C 6.888642 5.450881 4.649925 3.386872 2.959029 17 H 7.197712 5.755171 4.792083 3.446411 3.203751 18 H 6.047838 4.676636 3.885239 2.786427 2.598435 19 C 7.712989 6.258763 5.720708 4.499837 3.652988 20 O 8.681828 7.191874 6.622002 5.316388 4.411436 21 O 7.571851 6.200695 5.884784 4.852443 3.932473 22 Cl 8.386802 7.095835 6.151605 5.070377 5.034135 6 7 8 9 10 6 O 0.000000 7 C 2.386103 0.000000 8 C 3.653514 1.389379 0.000000 9 H 4.521652 2.138206 1.086969 0.000000 10 H 2.625745 1.085485 2.149180 2.458367 0.000000 11 H 2.649396 3.391073 3.853345 4.940260 4.292156 12 H 4.533035 3.853959 3.373493 4.279137 4.939405 13 H 6.191103 4.582162 3.415958 3.750079 5.526120 14 H 6.174202 4.293641 3.028036 3.097169 5.097658 15 H 6.194875 4.102142 2.741073 2.563945 4.802782 16 C 2.186797 4.084264 5.177707 6.076429 4.355302 17 H 2.327220 4.506863 5.597649 6.562960 4.849785 18 H 2.334465 3.647448 4.540713 5.457479 4.099454 19 C 2.670873 4.430428 5.668728 6.391194 4.325881 20 O 3.209214 5.219406 6.545730 7.251890 4.997571 21 O 3.248937 4.365023 5.496694 6.072232 4.139689 22 Cl 4.427866 6.140133 7.055581 7.957114 6.470766 11 12 13 14 15 11 H 0.000000 12 H 2.455062 0.000000 13 H 4.742986 2.459369 0.000000 14 H 5.192809 3.260558 1.760483 0.000000 15 H 5.484753 3.682778 1.765491 1.759070 0.000000 16 C 3.119396 5.255012 7.117406 7.578278 7.340229 17 H 2.918239 5.295869 7.391011 7.786390 7.779368 18 H 2.640616 4.458173 6.209200 6.819078 6.469905 19 C 4.461377 6.474251 8.085433 8.399812 8.013039 20 O 5.185387 7.375294 9.097837 9.279979 9.031054 21 O 5.025181 6.694212 7.979573 8.337878 7.703092 22 Cl 4.533620 6.472445 8.379409 9.191307 8.817039 16 17 18 19 20 16 C 0.000000 17 H 1.072812 0.000000 18 H 1.074179 1.848856 0.000000 19 C 1.521371 2.254261 2.258969 0.000000 20 O 2.363153 2.616941 3.323797 1.257433 0.000000 21 O 2.367551 3.325017 2.631605 1.257367 2.253145 22 Cl 2.256023 2.523211 2.520276 2.913479 3.501835 21 22 21 O 0.000000 22 Cl 3.474287 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 -4.921947 0.739639 0.639982 2 6 0 -3.540061 0.303777 0.214134 3 6 0 -2.674067 1.168455 -0.461517 4 6 0 -1.412990 0.764671 -0.887761 5 6 0 -0.932468 -0.550752 -0.656776 6 8 0 0.247464 -0.955408 -1.062413 7 6 0 -1.816368 -1.413424 0.044071 8 6 0 -3.075990 -0.994844 0.454577 9 1 0 -3.716061 -1.696025 0.983875 10 1 0 -1.485009 -2.425678 0.253406 11 1 0 -0.773031 1.463844 -1.416118 12 1 0 -2.995039 2.187071 -0.663155 13 1 0 -4.981630 1.825676 0.740890 14 1 0 -5.687006 0.440421 -0.085436 15 1 0 -5.203551 0.299362 1.600002 16 6 0 1.886431 0.275366 -0.300137 17 1 0 1.998428 0.554046 -1.330050 18 1 0 1.115358 0.743349 0.283213 19 6 0 2.587993 -0.968611 0.224177 20 8 0 3.364102 -1.547768 -0.577924 21 8 0 2.328574 -1.303105 1.408149 22 17 0 3.388425 1.830148 0.345081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2809652 0.2946340 0.2630647 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 805.9989896805 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000235 0.000061 0.000514 Ang= -0.07 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. Inv3: Mode=1 IEnd= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1686 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1687 247. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680346 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0034 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 0.11243186D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.22D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.86D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.72D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.24D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.48D-05 8.26D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.61D-08 4.13D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.07D-10 8.93D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.89D-13 4.82D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.76D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 9.19D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011198 -0.000004111 0.000001915 2 6 -0.000005408 -0.000006728 0.000004731 3 6 -0.000007888 -0.000000953 -0.000002411 4 6 0.000002127 0.000002425 -0.000004667 5 6 0.000000583 0.000001917 -0.000005651 6 8 0.000010107 -0.000021079 0.000006602 7 6 0.000002904 0.000001979 0.000007280 8 6 -0.000003316 -0.000001517 0.000004406 9 1 -0.000006573 -0.000003878 0.000008371 10 1 -0.000001064 -0.000002000 0.000004600 11 1 0.000004493 0.000001146 -0.000009502 12 1 -0.000006248 0.000000139 -0.000005706 13 1 -0.000013846 -0.000002188 -0.000002702 14 1 -0.000012986 -0.000002801 0.000003599 15 1 -0.000014044 -0.000004363 0.000003404 16 6 0.000005685 0.000009910 -0.000003541 17 1 -0.000000171 0.000009572 0.000002533 18 1 0.000005991 0.000002323 -0.000000206 19 6 0.000015765 -0.000012121 -0.000005576 20 8 0.000002126 0.000017125 -0.000002821 21 8 -0.000000654 0.000007553 0.000012103 22 17 0.000033616 0.000007648 -0.000016759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033616 RMS 0.000008452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042076 RMS 0.000008193 Search for a saddle point. Step number 26 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02308 0.00007 0.00035 0.00288 0.00742 Eigenvalues --- 0.01404 0.01456 0.01570 0.01719 0.01763 Eigenvalues --- 0.01904 0.02108 0.02141 0.02458 0.02758 Eigenvalues --- 0.02787 0.04106 0.04585 0.05712 0.05733 Eigenvalues --- 0.05817 0.06044 0.07108 0.08348 0.08710 Eigenvalues --- 0.10453 0.10946 0.11608 0.11744 0.11842 Eigenvalues --- 0.12552 0.13731 0.14552 0.17622 0.18604 Eigenvalues --- 0.19269 0.19594 0.20542 0.21574 0.22542 Eigenvalues --- 0.29693 0.29862 0.31940 0.32107 0.33055 Eigenvalues --- 0.33386 0.33601 0.34310 0.34437 0.34902 Eigenvalues --- 0.35102 0.35520 0.35943 0.38503 0.42794 Eigenvalues --- 0.43514 0.47192 0.50780 0.52043 0.72314 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61664 0.54838 0.24352 -0.23463 0.22093 D42 A32 A34 R14 R15 1 -0.21204 0.16446 0.16200 0.13602 0.12489 RFO step: Lambda0=1.243418285D-10 Lambda=-4.27244776D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498891 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85401 0.00000 0.00000 -0.00001 -0.00001 2.85400 R2 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06422 R3 2.07102 -0.00000 0.00000 -0.00001 -0.00001 2.07101 R4 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R5 2.64164 -0.00000 0.00000 -0.00002 -0.00002 2.64163 R6 2.64534 -0.00000 0.00000 0.00001 0.00001 2.64535 R7 2.62872 0.00000 0.00000 0.00002 0.00002 2.62874 R8 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05386 R9 2.68221 0.00001 0.00000 -0.00003 -0.00003 2.68218 R10 2.05064 0.00000 0.00000 0.00003 0.00003 2.05066 R11 2.47873 0.00001 0.00000 0.00009 0.00009 2.47882 R12 2.68359 0.00000 0.00000 -0.00002 -0.00002 2.68358 R13 4.13245 0.00002 0.00000 0.00032 0.00032 4.13277 R14 4.39781 -0.00001 0.00000 -0.00106 -0.00106 4.39675 R15 4.41150 -0.00000 0.00000 -0.00003 -0.00003 4.41147 R16 2.62554 -0.00000 0.00000 -0.00002 -0.00002 2.62552 R17 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05126 R18 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02732 -0.00000 0.00000 -0.00008 -0.00007 2.02725 R20 2.02990 -0.00001 0.00000 0.00000 0.00000 2.02991 R21 2.87498 0.00002 0.00000 0.00006 0.00006 2.87503 R22 4.26327 0.00002 0.00000 0.00101 0.00101 4.26427 R23 2.37620 -0.00001 0.00000 0.00001 0.00001 2.37621 R24 2.37608 0.00001 0.00000 -0.00001 -0.00001 2.37607 A1 1.94225 0.00000 0.00000 -0.00001 -0.00001 1.94224 A2 1.95337 0.00000 0.00000 -0.00004 -0.00004 1.95333 A3 1.94672 -0.00000 0.00000 0.00003 0.00003 1.94675 A4 1.86968 0.00000 0.00000 0.00005 0.00005 1.86972 A5 1.88100 -0.00000 0.00000 0.00000 0.00000 1.88101 A6 1.86662 -0.00000 0.00000 -0.00002 -0.00002 1.86660 A7 2.12305 0.00000 0.00000 0.00003 0.00003 2.12308 A8 2.12073 -0.00000 0.00000 -0.00006 -0.00006 2.12066 A9 2.03921 0.00000 0.00000 0.00004 0.00004 2.03924 A10 2.12959 0.00000 0.00000 -0.00002 -0.00002 2.12957 A11 2.07880 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A12 2.07479 -0.00000 0.00000 0.00003 0.00003 2.07481 A13 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A14 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A15 2.06770 0.00001 0.00000 0.00001 0.00001 2.06771 A16 2.14138 0.00002 0.00000 -0.00010 -0.00010 2.14128 A17 2.01815 -0.00000 0.00000 0.00001 0.00001 2.01817 A18 2.12365 -0.00001 0.00000 0.00009 0.00009 2.12374 A19 1.97444 -0.00001 0.00000 -0.00002 -0.00002 1.97442 A20 2.10863 0.00001 0.00000 0.00405 0.00404 2.11267 A21 1.50243 -0.00001 0.00000 -0.00047 -0.00046 1.50197 A22 0.81563 0.00000 0.00000 0.00014 0.00014 0.81577 A23 2.12598 0.00000 0.00000 0.00001 0.00001 2.12599 A24 2.06197 0.00000 0.00000 0.00003 0.00003 2.06201 A25 2.09523 -0.00001 0.00000 -0.00004 -0.00004 2.09518 A26 2.12856 0.00000 0.00000 -0.00003 -0.00003 2.12853 A27 2.07928 -0.00000 0.00000 0.00001 0.00001 2.07929 A28 2.07532 -0.00000 0.00000 0.00002 0.00002 2.07534 A29 1.57634 0.00001 0.00000 0.00118 0.00118 1.57753 A30 2.07501 0.00001 0.00000 0.00019 0.00019 2.07520 A31 2.08876 -0.00001 0.00000 -0.00034 -0.00033 2.08843 A32 1.59683 -0.00001 0.00000 -0.00046 -0.00046 1.59637 A33 2.09450 -0.00000 0.00000 0.00022 0.00021 2.09471 A34 1.59314 -0.00001 0.00000 -0.00034 -0.00034 1.59280 A35 1.72940 0.00003 0.00000 0.00050 0.00050 1.72990 A36 2.02795 0.00001 0.00000 -0.00005 -0.00005 2.02789 A37 2.03409 0.00001 0.00000 0.00019 0.00019 2.03428 A38 2.22115 -0.00002 0.00000 -0.00014 -0.00014 2.22101 A39 3.30574 0.00004 0.00000 0.00168 0.00169 3.30743 A40 3.13939 -0.00000 0.00000 -0.00043 -0.00043 3.13897 D1 -0.41201 -0.00000 0.00000 0.00237 0.00237 -0.40964 D2 2.75195 -0.00000 0.00000 0.00231 0.00231 2.75426 D3 1.67936 0.00000 0.00000 0.00239 0.00239 1.68175 D4 -1.43986 -0.00000 0.00000 0.00233 0.00233 -1.43753 D5 -2.51327 0.00000 0.00000 0.00235 0.00235 -2.51092 D6 0.65069 -0.00000 0.00000 0.00229 0.00229 0.65297 D7 -3.11208 -0.00000 0.00000 0.00001 0.00001 -3.11207 D8 0.02675 -0.00000 0.00000 -0.00001 -0.00001 0.02674 D9 0.00815 -0.00000 0.00000 0.00006 0.00006 0.00821 D10 -3.13621 0.00000 0.00000 0.00004 0.00004 -3.13617 D11 3.11954 0.00000 0.00000 -0.00009 -0.00009 3.11946 D12 -0.02933 0.00000 0.00000 0.00001 0.00001 -0.02932 D13 -0.00071 0.00000 0.00000 -0.00015 -0.00015 -0.00085 D14 3.13360 0.00000 0.00000 -0.00005 -0.00005 3.13355 D15 -0.00281 -0.00000 0.00000 0.00013 0.00013 -0.00268 D16 3.13336 0.00000 0.00000 -0.00002 -0.00002 3.13334 D17 3.14154 -0.00000 0.00000 0.00015 0.00015 -3.14149 D18 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D19 3.12902 0.00000 0.00000 -0.00031 -0.00031 3.12871 D20 -0.00958 0.00000 0.00000 -0.00024 -0.00024 -0.00982 D21 -0.00722 0.00000 0.00000 -0.00015 -0.00015 -0.00738 D22 3.13736 -0.00000 0.00000 -0.00008 -0.00008 3.13728 D23 0.99212 -0.00000 0.00000 0.00636 0.00636 0.99848 D24 0.47788 0.00000 0.00000 0.00706 0.00707 0.48495 D25 1.04992 -0.00001 0.00000 0.00244 0.00244 1.05236 D26 -2.15264 0.00000 0.00000 0.00629 0.00628 -2.14636 D27 -2.66689 0.00001 0.00000 0.00698 0.00699 -2.65989 D28 -2.09485 -0.00001 0.00000 0.00237 0.00236 -2.09248 D29 0.01695 -0.00000 0.00000 0.00016 0.00016 0.01711 D30 -3.12891 -0.00000 0.00000 0.00004 0.00004 -3.12887 D31 -3.12168 -0.00000 0.00000 0.00023 0.00023 -3.12145 D32 0.01564 -0.00000 0.00000 0.00011 0.00011 0.01576 D33 2.22321 -0.00003 0.00000 -0.00851 -0.00851 2.21470 D34 -0.01231 -0.00000 0.00000 0.00003 0.00003 -0.01227 D35 3.13656 0.00000 0.00000 -0.00007 -0.00007 3.13649 D36 3.13363 -0.00000 0.00000 0.00015 0.00015 3.13378 D37 -0.00069 0.00000 0.00000 0.00005 0.00005 -0.00064 D38 1.54690 -0.00000 0.00000 -0.00144 -0.00144 1.54546 D39 -1.59472 -0.00000 0.00000 -0.00158 -0.00158 -1.59630 D40 0.10010 0.00000 0.00000 -0.00134 -0.00134 0.09876 D41 -3.04152 0.00000 0.00000 -0.00148 -0.00148 -3.04300 D42 3.00112 -0.00000 0.00000 -0.00096 -0.00096 3.00016 D43 -0.14049 -0.00000 0.00000 -0.00110 -0.00110 -0.14160 D44 -1.59249 0.00000 0.00000 -0.00101 -0.00101 -1.59350 D45 1.54908 -0.00000 0.00000 -0.00115 -0.00115 1.54792 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.018877 0.000006 NO RMS Displacement 0.004991 0.000004 NO Predicted change in Energy=-2.135601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043266 0.073261 0.040144 2 6 0 0.006510 0.014471 1.548448 3 6 0 1.216905 -0.099649 2.238386 4 6 0 1.269456 -0.189148 3.625579 5 6 0 0.093706 -0.166305 4.420337 6 8 0 0.120712 -0.263579 5.728183 7 6 0 -1.127296 -0.034294 3.707333 8 6 0 -1.160692 0.045265 2.320648 9 1 0 -2.122220 0.140809 1.822818 10 1 0 -2.051223 -0.000180 4.276075 11 1 0 2.228820 -0.284368 4.123711 12 1 0 2.146306 -0.121861 1.675382 13 1 0 0.903964 0.425587 -0.374376 14 1 0 -0.242935 -0.909805 -0.401194 15 1 0 -0.831097 0.745470 -0.309509 16 6 0 1.340510 1.282379 6.679464 17 1 0 1.967989 0.454393 6.946963 18 1 0 1.406863 1.684146 5.685460 19 6 0 0.173966 1.664144 7.578407 20 8 0 0.080379 1.035282 8.663268 21 8 0 -0.587807 2.570969 7.156121 22 17 0 2.870675 2.760058 7.432528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.539724 1.397888 0.000000 4 C 3.827198 2.439460 1.391070 0.000000 5 C 4.388878 2.878894 2.454981 1.419349 0.000000 6 O 5.700363 4.190529 3.661584 2.397102 1.311736 7 C 3.825567 2.438991 2.767193 2.403140 1.420087 8 C 2.539709 1.399857 2.383429 2.768286 2.454989 9 H 2.739441 2.150054 3.373466 3.855163 3.428083 10 H 4.688325 3.416786 3.852626 3.389065 2.156184 11 H 4.686769 3.414666 2.147684 1.085165 2.158851 12 H 2.739764 2.147889 1.086855 2.139313 3.427816 13 H 1.092340 2.161410 2.683342 4.063388 4.898584 14 H 1.095931 2.172007 3.123278 4.361373 4.890121 15 H 1.093068 2.165168 3.376434 4.557494 4.904900 16 C 6.888932 5.451098 4.652790 3.390672 2.959199 17 H 7.203788 5.760632 4.800186 3.454516 3.206562 18 H 6.047100 4.675860 3.885914 2.787691 2.597901 19 C 7.707367 6.253788 5.719660 4.501071 3.651081 20 O 8.677503 7.188058 6.622604 5.318971 4.409813 21 O 7.561230 6.191517 5.879907 4.851020 3.929585 22 Cl 8.387924 7.096765 6.155647 5.074897 5.034724 6 7 8 9 10 6 O 0.000000 7 C 2.386196 0.000000 8 C 3.653584 1.389367 0.000000 9 H 4.521742 2.138208 1.086969 0.000000 10 H 2.625890 1.085482 2.149141 2.458331 0.000000 11 H 2.649317 3.391080 3.853373 4.940287 4.292172 12 H 4.533024 3.853954 3.373505 4.279141 4.939398 13 H 6.191095 4.582342 3.416226 3.750540 5.526400 14 H 6.174068 4.292856 3.027022 3.095437 5.096486 15 H 6.194986 4.102534 2.741650 2.565040 4.803362 16 C 2.186967 4.081330 5.175494 6.072948 4.350297 17 H 2.326658 4.507194 5.599894 6.563917 4.847096 18 H 2.334447 3.645269 4.538747 5.454936 4.096545 19 C 2.672504 4.423029 5.660928 6.381209 4.315882 20 O 3.209890 5.211887 6.538289 7.241774 4.986319 21 O 3.252025 4.355752 5.485360 6.058401 4.128808 22 Cl 4.428257 6.137528 7.053604 7.953509 6.465847 11 12 13 14 15 11 H 0.000000 12 H 2.455103 0.000000 13 H 4.742580 2.458581 0.000000 14 H 5.193795 3.262131 1.760503 0.000000 15 H 5.484259 3.681982 1.765494 1.759055 0.000000 16 C 3.126606 5.259471 7.119081 7.579491 7.338249 17 H 2.929940 5.305980 7.398309 7.793884 7.783058 18 H 2.643808 4.459726 6.209548 6.818927 6.467552 19 C 4.466995 6.475001 8.081687 8.394823 8.004582 20 O 5.192770 7.378183 9.095550 9.276442 9.023609 21 O 5.028106 6.690680 7.970973 8.327529 7.689426 22 Cl 4.541891 6.478803 8.382449 9.194001 8.814807 16 17 18 19 20 16 C 0.000000 17 H 1.072775 0.000000 18 H 1.074181 1.848931 0.000000 19 C 1.521403 2.254049 2.259134 0.000000 20 O 2.363147 2.616526 3.323843 1.257438 0.000000 21 O 2.367714 3.325016 2.632111 1.257361 2.253065 22 Cl 2.256556 2.523233 2.520432 2.914540 3.503616 21 22 21 O 0.000000 22 Cl 3.474658 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 -4.920211 0.736557 0.645327 2 6 0 -3.538692 0.302991 0.215977 3 6 0 -2.675682 1.169190 -0.461522 4 6 0 -1.415022 0.767436 -0.890946 5 6 0 -0.932022 -0.547357 -0.661641 6 8 0 0.247460 -0.950111 -1.070618 7 6 0 -1.812839 -1.411527 0.041225 8 6 0 -3.072051 -0.994975 0.454999 9 1 0 -3.709751 -1.697263 0.985689 10 1 0 -1.479489 -2.423360 0.249414 11 1 0 -0.777411 1.467734 -1.420681 12 1 0 -2.998720 2.187361 -0.662093 13 1 0 -4.982000 1.822639 0.744393 14 1 0 -5.686823 0.434237 -0.077151 15 1 0 -5.197869 0.297446 1.607037 16 6 0 1.887666 0.275389 -0.302047 17 1 0 2.004503 0.552527 -1.331799 18 1 0 1.115708 0.746154 0.277889 19 6 0 2.584193 -0.969818 0.226136 20 8 0 3.360813 -1.552424 -0.572976 21 8 0 2.320826 -1.301815 1.409932 22 17 0 3.391001 1.828236 0.346562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799829 0.2947298 0.2632659 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 806.0104313793 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000350 0.000015 0.000124 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1727 205. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1626 1229. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680412 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0034 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 0.11332049D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.23D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.84D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.76D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.31D-03 1.33D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.47D-05 8.34D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.67D-08 4.16D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D-10 8.88D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.92D-13 4.78D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.09D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011598 -0.000002973 0.000001531 2 6 -0.000006558 -0.000002230 0.000001568 3 6 -0.000004457 -0.000000095 -0.000002738 4 6 0.000000056 0.000000810 -0.000003362 5 6 0.000002973 -0.000001390 -0.000001056 6 8 0.000003996 0.000000815 0.000010953 7 6 0.000000545 -0.000002284 0.000003927 8 6 -0.000004457 -0.000002181 0.000005177 9 1 -0.000006016 -0.000004193 0.000008138 10 1 0.000001933 -0.000002647 0.000007635 11 1 0.000002667 0.000002943 -0.000005371 12 1 -0.000006175 0.000000802 -0.000005269 13 1 -0.000013351 -0.000002115 -0.000001773 14 1 -0.000011801 -0.000003412 0.000002792 15 1 -0.000013513 -0.000003969 0.000003580 16 6 0.000009158 0.000002927 -0.000004056 17 1 0.000009046 0.000004576 -0.000005974 18 1 0.000004728 0.000001229 -0.000001529 19 6 0.000014965 -0.000001632 0.000001710 20 8 0.000012596 0.000005172 -0.000000505 21 8 0.000006433 0.000004639 -0.000006530 22 17 0.000008828 0.000005208 -0.000008848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014965 RMS 0.000005890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021264 RMS 0.000003577 Search for a saddle point. Step number 27 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02307 0.00007 0.00015 0.00041 0.00730 Eigenvalues --- 0.01403 0.01454 0.01563 0.01725 0.01768 Eigenvalues --- 0.01903 0.02106 0.02140 0.02454 0.02758 Eigenvalues --- 0.02785 0.04089 0.04566 0.05709 0.05715 Eigenvalues --- 0.05815 0.06033 0.07118 0.08267 0.08705 Eigenvalues --- 0.10441 0.10946 0.11670 0.11743 0.11842 Eigenvalues --- 0.12551 0.13728 0.14551 0.17609 0.18575 Eigenvalues --- 0.19269 0.19595 0.20544 0.21549 0.22403 Eigenvalues --- 0.29645 0.29847 0.31943 0.32109 0.33052 Eigenvalues --- 0.33378 0.33590 0.34309 0.34435 0.34902 Eigenvalues --- 0.35100 0.35517 0.35940 0.38481 0.42788 Eigenvalues --- 0.43516 0.47188 0.50740 0.52033 0.72287 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61723 0.54761 0.24270 -0.23525 0.22074 D42 A32 A34 R14 R15 1 -0.21329 0.16460 0.16208 0.13550 0.12525 RFO step: Lambda0=4.206955964D-12 Lambda=-2.08869022D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04978942 RMS(Int)= 0.00119418 Iteration 2 RMS(Cart)= 0.00167807 RMS(Int)= 0.00017099 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00017099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00000 0.00000 -0.00004 -0.00004 2.85396 R2 2.06422 -0.00000 0.00000 0.00001 0.00001 2.06423 R3 2.07101 -0.00000 0.00000 0.00005 0.00005 2.07106 R4 2.06560 0.00000 0.00000 -0.00005 -0.00005 2.06555 R5 2.64163 0.00000 0.00000 -0.00005 -0.00005 2.64158 R6 2.64535 -0.00000 0.00000 -0.00003 -0.00003 2.64532 R7 2.62874 0.00000 0.00000 0.00008 0.00008 2.62882 R8 2.05386 0.00000 0.00000 0.00001 0.00001 2.05386 R9 2.68218 0.00000 0.00000 0.00031 0.00031 2.68249 R10 2.05066 0.00000 0.00000 0.00006 0.00006 2.05073 R11 2.47882 0.00001 0.00000 -0.00018 -0.00018 2.47864 R12 2.68358 -0.00000 0.00000 0.00013 0.00013 2.68371 R13 4.13277 -0.00000 0.00000 0.00004 -0.00009 4.13268 R14 4.39675 0.00000 0.00000 -0.00906 -0.00916 4.38759 R15 4.41147 0.00000 0.00000 0.00379 0.00373 4.41520 R16 2.62552 -0.00000 0.00000 -0.00014 -0.00014 2.62539 R17 2.05126 -0.00000 0.00000 -0.00002 -0.00002 2.05125 R18 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02725 0.00000 0.00000 -0.00014 0.00025 2.02750 R20 2.02991 -0.00000 0.00000 0.00022 0.00043 2.03034 R21 2.87503 -0.00000 0.00000 0.00085 0.00085 2.87589 R22 4.26427 0.00000 0.00000 0.00041 0.00041 4.26468 R23 2.37621 -0.00000 0.00000 0.00002 0.00002 2.37623 R24 2.37607 0.00001 0.00000 -0.00015 -0.00015 2.37591 A1 1.94224 0.00000 0.00000 0.00029 0.00029 1.94252 A2 1.95333 0.00000 0.00000 -0.00030 -0.00030 1.95302 A3 1.94675 -0.00000 0.00000 0.00000 0.00000 1.94675 A4 1.86972 0.00000 0.00000 -0.00012 -0.00012 1.86960 A5 1.88101 -0.00000 0.00000 0.00015 0.00015 1.88116 A6 1.86660 -0.00000 0.00000 -0.00002 -0.00002 1.86658 A7 2.12308 0.00000 0.00000 0.00009 0.00009 2.12317 A8 2.12066 -0.00000 0.00000 -0.00008 -0.00008 2.12058 A9 2.03924 -0.00000 0.00000 -0.00003 -0.00003 2.03921 A10 2.12957 0.00000 0.00000 0.00015 0.00015 2.12971 A11 2.07880 -0.00000 0.00000 -0.00003 -0.00003 2.07877 A12 2.07481 0.00000 0.00000 -0.00012 -0.00012 2.07469 A13 2.12475 -0.00000 0.00000 -0.00012 -0.00012 2.12463 A14 2.09071 -0.00000 0.00000 -0.00058 -0.00058 2.09013 A15 2.06771 0.00000 0.00000 0.00069 0.00069 2.06840 A16 2.14128 0.00001 0.00000 0.00073 0.00073 2.14200 A17 2.01817 -0.00000 0.00000 -0.00019 -0.00019 2.01798 A18 2.12374 -0.00001 0.00000 -0.00055 -0.00055 2.12319 A19 1.97442 -0.00001 0.00000 0.01250 0.01233 1.98674 A20 2.11267 0.00000 0.00000 0.04586 0.04543 2.15810 A21 1.50197 -0.00001 0.00000 0.00899 0.01000 1.51197 A22 0.81577 -0.00000 0.00000 0.00062 0.00078 0.81655 A23 2.12599 0.00000 0.00000 0.00020 0.00019 2.12618 A24 2.06201 -0.00000 0.00000 -0.00010 -0.00010 2.06191 A25 2.09518 -0.00000 0.00000 -0.00011 -0.00011 2.09508 A26 2.12853 0.00000 0.00000 -0.00004 -0.00004 2.12849 A27 2.07929 0.00000 0.00000 0.00005 0.00005 2.07935 A28 2.07534 -0.00000 0.00000 -0.00001 -0.00001 2.07534 A29 1.57753 -0.00001 0.00000 0.00289 0.00293 1.58046 A30 2.07520 0.00000 0.00000 0.00040 0.00046 2.07566 A31 2.08843 0.00000 0.00000 -0.00032 -0.00023 2.08820 A32 1.59637 -0.00000 0.00000 -0.00189 -0.00187 1.59450 A33 2.09471 -0.00001 0.00000 -0.00008 -0.00023 2.09448 A34 1.59280 0.00000 0.00000 0.00109 0.00112 1.59393 A35 1.72990 0.00000 0.00000 0.00077 0.00076 1.73066 A36 2.02789 0.00001 0.00000 0.00016 0.00016 2.02806 A37 2.03428 -0.00001 0.00000 0.00032 0.00032 2.03460 A38 2.22101 0.00000 0.00000 -0.00048 -0.00048 2.22052 A39 3.30743 -0.00000 0.00000 0.00366 0.00370 3.31112 A40 3.13897 -0.00000 0.00000 -0.00567 -0.00568 3.13329 D1 -0.40964 -0.00000 0.00000 -0.00686 -0.00686 -0.41650 D2 2.75426 -0.00000 0.00000 -0.00547 -0.00547 2.74879 D3 1.68175 0.00000 0.00000 -0.00703 -0.00703 1.67472 D4 -1.43753 -0.00000 0.00000 -0.00563 -0.00564 -1.44317 D5 -2.51092 0.00000 0.00000 -0.00726 -0.00726 -2.51818 D6 0.65297 -0.00000 0.00000 -0.00586 -0.00586 0.64711 D7 -3.11207 -0.00000 0.00000 0.00276 0.00276 -3.10931 D8 0.02674 -0.00000 0.00000 0.00173 0.00173 0.02847 D9 0.00821 -0.00000 0.00000 0.00143 0.00143 0.00964 D10 -3.13617 0.00000 0.00000 0.00040 0.00040 -3.13577 D11 3.11946 0.00000 0.00000 -0.00265 -0.00265 3.11681 D12 -0.02932 0.00000 0.00000 -0.00176 -0.00176 -0.03108 D13 -0.00085 0.00000 0.00000 -0.00132 -0.00132 -0.00217 D14 3.13355 0.00000 0.00000 -0.00043 -0.00043 3.13312 D15 -0.00268 -0.00000 0.00000 0.00051 0.00051 -0.00217 D16 3.13334 0.00000 0.00000 -0.00150 -0.00150 3.13184 D17 -3.14149 -0.00000 0.00000 0.00154 0.00154 -3.13995 D18 -0.00547 0.00000 0.00000 -0.00047 -0.00047 -0.00594 D19 3.12871 0.00000 0.00000 -0.00543 -0.00543 3.12328 D20 -0.00982 0.00000 0.00000 -0.00245 -0.00245 -0.01227 D21 -0.00738 0.00000 0.00000 -0.00344 -0.00344 -0.01082 D22 3.13728 -0.00000 0.00000 -0.00046 -0.00046 3.13682 D23 0.99848 -0.00000 0.00000 -0.00717 -0.00760 0.99088 D24 0.48495 0.00000 0.00000 -0.00483 -0.00411 0.48084 D25 1.05236 -0.00001 0.00000 -0.04200 -0.04230 1.01006 D26 -2.14636 0.00000 0.00000 -0.01033 -0.01076 -2.15712 D27 -2.65989 0.00000 0.00000 -0.00799 -0.00727 -2.66716 D28 -2.09248 -0.00001 0.00000 -0.04516 -0.04546 -2.13794 D29 0.01711 -0.00000 0.00000 0.00256 0.00256 0.01966 D30 -3.12887 -0.00000 0.00000 0.00062 0.00062 -3.12825 D31 -3.12145 -0.00000 0.00000 0.00550 0.00550 -3.11595 D32 0.01576 -0.00000 0.00000 0.00357 0.00357 0.01932 D33 2.21470 -0.00002 0.00000 -0.07672 -0.07647 2.13823 D34 -0.01227 -0.00000 0.00000 -0.00072 -0.00072 -0.01300 D35 3.13649 0.00000 0.00000 -0.00161 -0.00161 3.13488 D36 3.13378 -0.00000 0.00000 0.00125 0.00125 3.13503 D37 -0.00064 -0.00000 0.00000 0.00036 0.00036 -0.00028 D38 1.54546 -0.00000 0.00000 -0.01494 -0.01496 1.53050 D39 -1.59630 0.00000 0.00000 -0.01669 -0.01671 -1.61301 D40 0.09876 0.00000 0.00000 -0.01111 -0.01108 0.08768 D41 -3.04300 0.00000 0.00000 -0.01286 -0.01283 -3.05582 D42 3.00016 -0.00000 0.00000 -0.01101 -0.01101 2.98915 D43 -0.14160 0.00000 0.00000 -0.01276 -0.01276 -0.15436 D44 -1.59350 -0.00000 0.00000 -0.00927 -0.00928 -1.60279 D45 1.54792 0.00000 0.00000 -0.01102 -0.01103 1.53689 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.191266 0.000006 NO RMS Displacement 0.050000 0.000004 NO Predicted change in Energy=-1.059130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063734 0.078443 0.040779 2 6 0 -0.001202 0.018958 1.548560 3 6 0 1.216229 -0.075115 2.229024 4 6 0 1.281069 -0.168388 3.615492 5 6 0 0.110971 -0.170630 4.419162 6 8 0 0.148392 -0.277791 5.725880 7 6 0 -1.117416 -0.056249 3.715719 8 6 0 -1.162810 0.027288 2.329681 9 1 0 -2.129670 0.107206 1.839482 10 1 0 -2.037510 -0.040942 4.291431 11 1 0 2.246069 -0.248935 4.105333 12 1 0 2.141566 -0.079180 1.658940 13 1 0 0.871511 0.453890 -0.380614 14 1 0 -0.242934 -0.908758 -0.400186 15 1 0 -0.870302 0.731672 -0.301977 16 6 0 1.356642 1.260165 6.704370 17 1 0 1.943064 0.420146 7.023123 18 1 0 1.487516 1.636690 5.706644 19 6 0 0.156484 1.697653 7.531572 20 8 0 -0.020835 1.089037 8.617537 21 8 0 -0.545449 2.626404 7.056742 22 17 0 2.892576 2.705479 7.507481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510249 0.000000 3 C 2.539745 1.397862 0.000000 4 C 3.827270 2.439575 1.391113 0.000000 5 C 4.388940 2.879042 2.455080 1.419514 0.000000 6 O 5.700200 4.190518 3.661879 2.397638 1.311639 7 C 3.825385 2.438887 2.767041 2.403196 1.420158 8 C 2.539618 1.399841 2.383369 2.768419 2.455121 9 H 2.739389 2.150070 3.373429 3.855295 3.428179 10 H 4.688079 3.416647 3.852467 3.389115 2.156178 11 H 4.686466 3.414539 2.147398 1.085199 2.159459 12 H 2.739825 2.147852 1.086858 2.139277 3.427900 13 H 1.092343 2.161598 2.684937 4.064951 4.899621 14 H 1.095960 2.171797 3.120395 4.358486 4.888373 15 H 1.093043 2.165130 3.377941 4.559065 4.905731 16 C 6.915011 5.474186 4.672410 3.404063 2.970025 17 H 7.273042 5.823398 4.874111 3.520876 3.238240 18 H 6.077544 4.703510 3.885578 2.770171 2.611301 19 C 7.666963 6.216053 5.690587 4.481349 3.630379 20 O 8.636198 7.149538 6.610497 5.319448 4.385258 21 O 7.479833 6.118419 5.805909 4.794709 3.900144 22 Cl 8.449422 7.148433 6.197092 5.099378 5.054409 6 7 8 9 10 6 O 0.000000 7 C 2.385812 0.000000 8 C 3.653285 1.389295 0.000000 9 H 4.521269 2.138139 1.086968 0.000000 10 H 2.625244 1.085473 2.149004 2.458149 0.000000 11 H 2.650897 3.391453 3.853530 4.940446 4.292661 12 H 4.533452 3.853807 3.373445 4.279111 4.939245 13 H 6.192538 4.582140 3.415574 3.749147 5.525872 14 H 6.170895 4.293269 3.028948 3.099688 5.097536 15 H 6.196113 4.101679 2.739953 2.561604 4.801948 16 C 2.186921 4.097065 5.196685 6.095147 4.362960 17 H 2.321811 4.531271 5.641737 6.599639 4.849713 18 H 2.336421 3.689918 4.584570 5.511651 4.152479 19 C 2.676373 4.388591 5.620527 6.336869 4.281920 20 O 3.202895 5.151892 6.478314 7.166115 4.905000 21 O 3.269092 4.322755 5.429700 6.006323 4.121641 22 Cl 4.427703 6.171275 7.101302 8.006260 6.495503 11 12 13 14 15 11 H 0.000000 12 H 2.454501 0.000000 13 H 4.744164 2.461094 0.000000 14 H 5.189432 3.257920 1.760448 0.000000 15 H 5.486141 3.684295 1.765576 1.759047 0.000000 16 C 3.134240 5.278855 7.147197 7.598525 7.370718 17 H 3.008818 5.391029 7.480955 7.851758 7.852973 18 H 2.587505 4.444761 6.231628 6.838650 6.517814 19 C 4.460346 6.448681 8.041200 8.358570 7.959391 20 O 5.223888 7.379890 9.064569 9.239039 8.966997 21 O 4.977043 6.608820 7.876665 8.258006 7.605675 22 Cl 4.552049 6.521026 8.448456 9.242583 8.890603 16 17 18 19 20 16 C 0.000000 17 H 1.072906 0.000000 18 H 1.074409 1.849492 0.000000 19 C 1.521853 2.254421 2.259585 0.000000 20 O 2.363670 2.616576 3.323904 1.257448 0.000000 21 O 2.368274 3.325868 2.633485 1.257279 2.252731 22 Cl 2.256770 2.521690 2.521809 2.915903 3.511847 21 22 21 O 0.000000 22 Cl 3.468347 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 -4.921134 0.721155 0.667654 2 6 0 -3.538451 0.304783 0.225302 3 6 0 -2.671339 1.198561 -0.409755 4 6 0 -1.410662 0.813401 -0.854211 5 6 0 -0.932071 -0.512213 -0.684744 6 8 0 0.244635 -0.901605 -1.113852 7 6 0 -1.816249 -1.404319 -0.022003 8 6 0 -3.075330 -1.003631 0.407305 9 1 0 -3.716081 -1.727551 0.904172 10 1 0 -1.486203 -2.425527 0.140648 11 1 0 -0.770857 1.535566 -1.350983 12 1 0 -2.991427 2.225532 -0.565115 13 1 0 -4.980241 1.801059 0.821040 14 1 0 -5.684030 0.458401 -0.074018 15 1 0 -5.206328 0.234866 1.604100 16 6 0 1.908276 0.276193 -0.321569 17 1 0 2.062373 0.522757 -1.354327 18 1 0 1.139975 0.789894 0.226319 19 6 0 2.543088 -0.981030 0.255006 20 8 0 3.307719 -1.619048 -0.512748 21 8 0 2.248119 -1.265719 1.443575 22 17 0 3.453663 1.788152 0.325556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2882408 0.2941743 0.2632860 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 806.0599066354 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.24D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.003454 0.000508 0.003764 Ang= -0.59 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. Inv3: Mode=1 IEnd= 11916147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1675 265. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1747 242. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682149 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 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 0.11273004D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.26D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.72D+01 1.02D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.69D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.81D-03 1.28D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.75D-05 9.03D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.37D-08 4.52D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.20D-10 8.92D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.03D-13 5.17D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.87D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 247.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005960 0.000003348 -0.000000290 2 6 -0.000010430 0.000028925 0.000006580 3 6 -0.000008486 -0.000002518 0.000002030 4 6 -0.000000684 0.000021817 -0.000013771 5 6 0.000032756 -0.000064552 -0.000012387 6 8 -0.000169328 0.000005566 -0.000020722 7 6 0.000012979 0.000001390 0.000017868 8 6 0.000005431 -0.000031647 0.000001952 9 1 -0.000002567 0.000002789 0.000004295 10 1 0.000004997 -0.000012009 -0.000002213 11 1 0.000012837 -0.000050941 0.000025450 12 1 -0.000005812 0.000006447 -0.000005765 13 1 -0.000008748 0.000006844 -0.000002084 14 1 -0.000009123 0.000008382 -0.000001116 15 1 -0.000009799 0.000008803 0.000004277 16 6 0.000060145 0.000004705 -0.000049144 17 1 -0.000051332 0.000107055 -0.000061331 18 1 0.000042323 -0.000052755 0.000179865 19 6 0.000069124 -0.000197237 0.000121513 20 8 0.000010088 0.000072376 0.000057999 21 8 -0.000066145 0.000164382 -0.000265545 22 17 0.000097733 -0.000031170 0.000012539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265545 RMS 0.000065437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424822 RMS 0.000086681 Search for a saddle point. Step number 28 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02309 -0.00266 0.00006 0.00426 0.00707 Eigenvalues --- 0.01423 0.01452 0.01573 0.01737 0.01845 Eigenvalues --- 0.01932 0.02132 0.02141 0.02476 0.02750 Eigenvalues --- 0.02798 0.03929 0.04341 0.05522 0.05710 Eigenvalues --- 0.05815 0.05992 0.07061 0.08182 0.08678 Eigenvalues --- 0.10459 0.10967 0.11741 0.11840 0.12087 Eigenvalues --- 0.12552 0.13694 0.14548 0.17632 0.18597 Eigenvalues --- 0.19265 0.19579 0.20494 0.21596 0.22429 Eigenvalues --- 0.29719 0.29865 0.31919 0.32103 0.33050 Eigenvalues --- 0.33347 0.33568 0.34307 0.34434 0.34902 Eigenvalues --- 0.35104 0.35533 0.35897 0.38497 0.42753 Eigenvalues --- 0.43513 0.47175 0.50749 0.52011 0.72246 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.62147 0.54304 0.23904 -0.23822 0.21927 D42 A32 A34 R14 R15 1 -0.21845 0.16766 0.16033 0.13356 0.12449 RFO step: Lambda0=5.883780354D-09 Lambda=-2.70473281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19588296 RMS(Int)= 0.02994896 Iteration 2 RMS(Cart)= 0.12144942 RMS(Int)= 0.00646950 Iteration 3 RMS(Cart)= 0.00841500 RMS(Int)= 0.00252385 Iteration 4 RMS(Cart)= 0.00007464 RMS(Int)= 0.00252379 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00252379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85396 0.00001 0.00000 0.00004 0.00004 2.85399 R2 2.06423 -0.00000 0.00000 0.00005 0.00005 2.06428 R3 2.07106 -0.00001 0.00000 0.00030 0.00030 2.07136 R4 2.06555 0.00001 0.00000 -0.00005 -0.00005 2.06550 R5 2.64158 0.00004 0.00000 -0.00002 -0.00003 2.64155 R6 2.64532 -0.00005 0.00000 -0.00016 -0.00017 2.64515 R7 2.62882 0.00006 0.00000 0.00152 0.00151 2.63034 R8 2.05386 0.00000 0.00000 0.00024 0.00024 2.05411 R9 2.68249 0.00003 0.00000 0.00234 0.00234 2.68483 R10 2.05073 0.00003 0.00000 0.00031 0.00031 2.05104 R11 2.47864 -0.00002 0.00000 -0.00416 -0.00416 2.47448 R12 2.68371 -0.00006 0.00000 0.00148 0.00149 2.68520 R13 4.13268 0.00007 0.00000 0.00916 0.00678 4.13946 R14 4.38759 0.00001 0.00000 -0.08254 -0.08380 4.30379 R15 4.41520 0.00001 0.00000 0.07906 0.07837 4.49357 R16 2.62539 -0.00006 0.00000 -0.00199 -0.00199 2.62340 R17 2.05125 -0.00001 0.00000 -0.00020 -0.00020 2.05105 R18 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02750 -0.00010 0.00000 -0.00209 0.00380 2.03130 R20 2.03034 -0.00019 0.00000 0.00081 0.00396 2.03430 R21 2.87589 -0.00003 0.00000 0.00182 0.00182 2.87771 R22 4.26468 0.00005 0.00000 -0.01312 -0.01312 4.25156 R23 2.37623 0.00002 0.00000 -0.00212 -0.00212 2.37412 R24 2.37591 0.00025 0.00000 0.00252 0.00252 2.37843 A1 1.94252 0.00001 0.00000 0.00202 0.00202 1.94455 A2 1.95302 0.00002 0.00000 -0.00014 -0.00014 1.95289 A3 1.94675 -0.00003 0.00000 -0.00133 -0.00133 1.94542 A4 1.86960 0.00000 0.00000 -0.00034 -0.00034 1.86926 A5 1.88116 -0.00000 0.00000 0.00012 0.00012 1.88128 A6 1.86658 -0.00000 0.00000 -0.00038 -0.00038 1.86620 A7 2.12317 0.00007 0.00000 0.00272 0.00272 2.12589 A8 2.12058 -0.00007 0.00000 -0.00191 -0.00190 2.11868 A9 2.03921 -0.00000 0.00000 -0.00096 -0.00098 2.03823 A10 2.12971 -0.00000 0.00000 0.00210 0.00208 2.13179 A11 2.07877 -0.00001 0.00000 -0.00091 -0.00091 2.07786 A12 2.07469 0.00001 0.00000 -0.00120 -0.00120 2.07349 A13 2.12463 -0.00005 0.00000 -0.00184 -0.00184 2.12279 A14 2.09013 0.00004 0.00000 -0.00338 -0.00338 2.08675 A15 2.06840 0.00001 0.00000 0.00522 0.00522 2.07362 A16 2.14200 0.00021 0.00000 0.01262 0.01256 2.15456 A17 2.01798 0.00001 0.00000 -0.00136 -0.00139 2.01659 A18 2.12319 -0.00022 0.00000 -0.01135 -0.01141 2.11178 A19 1.98674 -0.00013 0.00000 0.08314 0.08215 2.06889 A20 2.15810 0.00003 0.00000 0.21194 0.20447 2.36257 A21 1.51197 -0.00009 0.00000 0.08482 0.10101 1.61298 A22 0.81655 -0.00006 0.00000 0.00058 0.00188 0.81843 A23 2.12618 0.00004 0.00000 0.00211 0.00208 2.12826 A24 2.06191 -0.00003 0.00000 -0.00309 -0.00316 2.05875 A25 2.09508 -0.00001 0.00000 0.00088 0.00082 2.09590 A26 2.12849 0.00000 0.00000 -0.00015 -0.00015 2.12834 A27 2.07935 0.00000 0.00000 0.00058 0.00058 2.07992 A28 2.07534 -0.00001 0.00000 -0.00042 -0.00042 2.07492 A29 1.58046 -0.00001 0.00000 0.00402 0.00452 1.58497 A30 2.07566 0.00002 0.00000 0.00307 0.00291 2.07857 A31 2.08820 0.00009 0.00000 0.01623 0.01880 2.10700 A32 1.59450 -0.00007 0.00000 -0.02271 -0.02247 1.57204 A33 2.09448 -0.00012 0.00000 -0.02081 -0.02337 2.07111 A34 1.59393 -0.00001 0.00000 0.02643 0.02721 1.62113 A35 1.73066 0.00009 0.00000 0.00278 0.00279 1.73345 A36 2.02806 0.00018 0.00000 0.01026 0.01025 2.03831 A37 2.03460 -0.00029 0.00000 -0.01395 -0.01396 2.02064 A38 2.22052 0.00010 0.00000 0.00367 0.00366 2.22418 A39 3.31112 0.00009 0.00000 0.00680 0.00730 3.31842 A40 3.13329 -0.00003 0.00000 -0.07463 -0.07459 3.05870 D1 -0.41650 -0.00002 0.00000 -0.03497 -0.03497 -0.45147 D2 2.74879 -0.00003 0.00000 -0.02776 -0.02776 2.72103 D3 1.67472 0.00001 0.00000 -0.03410 -0.03410 1.64062 D4 -1.44317 -0.00000 0.00000 -0.02689 -0.02689 -1.47006 D5 -2.51818 -0.00000 0.00000 -0.03560 -0.03560 -2.55378 D6 0.64711 -0.00001 0.00000 -0.02839 -0.02839 0.61872 D7 -3.10931 -0.00004 0.00000 0.01221 0.01223 -3.09708 D8 0.02847 -0.00001 0.00000 0.00663 0.00662 0.03509 D9 0.00964 -0.00003 0.00000 0.00530 0.00532 0.01496 D10 -3.13577 -0.00000 0.00000 -0.00028 -0.00029 -3.13606 D11 3.11681 0.00007 0.00000 0.00085 0.00088 3.11769 D12 -0.03108 0.00003 0.00000 0.00196 0.00196 -0.02913 D13 -0.00217 0.00006 0.00000 0.00768 0.00769 0.00552 D14 3.13312 0.00002 0.00000 0.00879 0.00877 -3.14129 D15 -0.00217 -0.00004 0.00000 -0.01334 -0.01336 -0.01553 D16 3.13184 0.00002 0.00000 -0.01266 -0.01270 3.11913 D17 -3.13995 -0.00006 0.00000 -0.00777 -0.00777 3.13546 D18 -0.00594 -0.00000 0.00000 -0.00709 -0.00711 -0.01306 D19 3.12328 0.00013 0.00000 -0.00986 -0.00997 3.11330 D20 -0.01227 0.00007 0.00000 0.00789 0.00790 -0.00437 D21 -0.01082 0.00007 0.00000 -0.01050 -0.01059 -0.02141 D22 3.13682 0.00001 0.00000 0.00725 0.00728 -3.13909 D23 0.99088 -0.00010 0.00000 -0.18037 -0.18790 0.80298 D24 0.48084 0.00002 0.00000 -0.17546 -0.16650 0.31434 D25 1.01006 -0.00024 0.00000 -0.32000 -0.32141 0.68865 D26 -2.15712 -0.00003 0.00000 -0.19913 -0.20667 -2.36379 D27 -2.66716 0.00008 0.00000 -0.19422 -0.18527 -2.85243 D28 -2.13794 -0.00018 0.00000 -0.33876 -0.34018 -2.47812 D29 0.01966 -0.00004 0.00000 0.00498 0.00499 0.02465 D30 -3.12825 -0.00002 0.00000 -0.01387 -0.01382 3.14112 D31 -3.11595 -0.00010 0.00000 0.02243 0.02229 -3.09366 D32 0.01932 -0.00008 0.00000 0.00358 0.00348 0.02281 D33 2.13823 -0.00042 0.00000 -0.32733 -0.32203 1.81620 D34 -0.01300 -0.00003 0.00000 -0.01305 -0.01308 -0.02608 D35 3.13488 0.00001 0.00000 -0.01416 -0.01416 3.12072 D36 3.13503 -0.00004 0.00000 0.00616 0.00613 3.14116 D37 -0.00028 0.00000 0.00000 0.00506 0.00505 0.00477 D38 1.53050 0.00002 0.00000 -0.06036 -0.06052 1.46998 D39 -1.61301 0.00002 0.00000 -0.06874 -0.06890 -1.68191 D40 0.08768 0.00004 0.00000 -0.00699 -0.00646 0.08122 D41 -3.05582 0.00004 0.00000 -0.01537 -0.01484 -3.07067 D42 2.98915 0.00003 0.00000 -0.01369 -0.01385 2.97530 D43 -0.15436 0.00003 0.00000 -0.02207 -0.02223 -0.17659 D44 -1.60279 0.00005 0.00000 0.01427 0.01406 -1.58872 D45 1.53689 0.00005 0.00000 0.00589 0.00569 1.54258 Item Value Threshold Converged? Maximum Force 0.000425 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.948169 0.000006 NO RMS Displacement 0.294823 0.000004 NO Predicted change in Energy=-1.022545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144336 0.076679 0.032158 2 6 0 -0.051333 0.032755 1.538919 3 6 0 1.173904 0.131130 2.204573 4 6 0 1.273513 0.039413 3.589885 5 6 0 0.126813 -0.141696 4.408921 6 8 0 0.182182 -0.263128 5.711539 7 6 0 -1.113278 -0.215671 3.719142 8 6 0 -1.188948 -0.145616 2.334735 9 1 0 -2.162032 -0.227187 1.857295 10 1 0 -2.015067 -0.354208 4.307024 11 1 0 2.248975 0.100664 4.061832 12 1 0 2.080652 0.275373 1.622729 13 1 0 0.696046 0.621795 -0.403587 14 1 0 -0.139620 -0.927581 -0.407060 15 1 0 -1.065473 0.563915 -0.297673 16 6 0 1.434945 1.134774 6.840601 17 1 0 1.721671 0.216361 7.319928 18 1 0 1.879304 1.392369 5.894531 19 6 0 0.202296 1.901025 7.301480 20 8 0 -0.395755 1.455940 8.312715 21 8 0 -0.092778 2.920711 6.625259 22 17 0 3.008542 2.239227 8.009231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510268 0.000000 3 C 2.541674 1.397847 0.000000 4 C 3.830027 2.441664 1.391914 0.000000 5 C 4.390588 2.880812 2.455602 1.420753 0.000000 6 O 5.698899 4.189609 3.665755 2.404984 1.309437 7 C 3.823371 2.437788 2.765030 2.403861 1.420949 8 C 2.538206 1.399752 2.382562 2.770082 2.456317 9 H 2.737619 2.150345 3.373049 3.856931 3.428836 10 H 4.686126 3.415903 3.850375 3.388803 2.154807 11 H 4.686874 3.414838 2.146187 1.085362 2.163973 12 H 2.742256 2.147382 1.086987 2.139358 3.428454 13 H 1.092368 2.163071 2.696590 4.076819 4.905831 14 H 1.096118 2.171837 3.109154 4.348286 4.886949 15 H 1.093014 2.164181 3.385755 4.567172 4.906267 16 C 7.068847 5.615274 4.750601 3.434098 3.041982 17 H 7.524167 6.049572 5.145306 3.761034 3.338524 18 H 6.339840 4.954519 3.962840 2.740230 2.762538 19 C 7.502762 6.063157 5.482246 4.288245 3.541936 20 O 8.398404 6.930251 6.444249 5.205586 4.250309 21 O 7.180540 5.849175 5.378542 4.402513 3.786649 22 Cl 8.845957 7.489745 6.442362 5.232602 5.189932 6 7 8 9 10 6 O 0.000000 7 C 2.376997 0.000000 8 C 3.646452 1.388242 0.000000 9 H 4.511300 2.136935 1.086966 0.000000 10 H 2.609379 1.085366 2.148466 2.457419 0.000000 11 H 2.669365 3.394444 3.855235 4.942110 4.295239 12 H 4.540103 3.851917 3.372606 4.278780 4.937279 13 H 6.200154 4.579508 3.411822 3.741787 5.522008 14 H 6.162978 4.298880 3.038091 3.115767 5.105746 15 H 6.192840 4.092046 2.729148 2.544046 4.790398 16 C 2.190508 4.249783 5.369083 6.294961 4.531960 17 H 2.277466 4.603179 5.784020 6.717161 4.833875 18 H 2.377894 4.034062 4.944868 5.937561 4.553771 19 C 2.685494 4.363977 5.549132 6.305434 4.355404 20 O 3.171013 4.940651 6.239422 6.901094 4.684481 21 O 3.323750 4.395888 5.386330 6.076558 4.449101 22 Cl 4.419217 6.435899 7.450256 8.406210 6.757876 11 12 13 14 15 11 H 0.000000 12 H 2.451138 0.000000 13 H 4.756378 2.478528 0.000000 14 H 5.170461 3.239869 1.760374 0.000000 15 H 5.495948 3.697202 1.765649 1.758900 0.000000 16 C 3.074669 5.327448 7.299821 7.698127 7.585046 17 H 3.302518 5.708802 7.801856 8.029904 8.118916 18 H 2.272431 4.420012 6.454469 7.012009 6.906622 19 C 4.233854 6.198321 7.826128 8.218243 7.819350 20 O 5.186653 7.230646 8.823930 9.043299 8.682338 21 O 4.472989 6.061923 7.437199 8.016549 7.377507 22 Cl 4.553280 6.745747 8.873513 9.527516 9.402602 16 17 18 19 20 16 C 0.000000 17 H 1.074918 0.000000 18 H 1.076504 1.854616 0.000000 19 C 1.522818 2.268686 2.247353 0.000000 20 O 2.371018 2.646824 3.320775 1.256328 0.000000 21 O 2.360059 3.329910 2.599788 1.258612 2.254963 22 Cl 2.249827 2.494626 2.542500 2.913813 3.506405 21 22 21 O 0.000000 22 Cl 3.463811 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 -4.962145 0.698430 0.679378 2 6 0 -3.568597 0.331013 0.227785 3 6 0 -2.611257 1.304031 -0.073403 4 6 0 -1.341869 0.974588 -0.539822 5 6 0 -0.941363 -0.376763 -0.718669 6 8 0 0.231734 -0.726329 -1.183718 7 6 0 -1.917324 -1.354263 -0.385368 8 6 0 -3.186225 -1.004492 0.055957 9 1 0 -3.900577 -1.792945 0.278530 10 1 0 -1.652781 -2.399769 -0.507656 11 1 0 -0.638073 1.764954 -0.780662 12 1 0 -2.867255 2.352994 0.051825 13 1 0 -4.980314 1.679888 1.158625 14 1 0 -5.666906 0.736166 -0.159289 15 1 0 -5.356037 -0.029256 1.393521 16 6 0 2.013432 0.261212 -0.378335 17 1 0 2.250427 0.299822 -1.426090 18 1 0 1.337818 0.991558 0.032760 19 6 0 2.348785 -0.971669 0.450229 20 8 0 2.987909 -1.885751 -0.127989 21 8 0 1.959488 -0.949303 1.646912 22 17 0 3.825884 1.512655 0.080606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3916944 0.2852759 0.2597060 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 805.5916231578 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.04D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.000319 0.003517 0.021910 Ang= 2.54 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. Inv3: Mode=1 IEnd= 11868363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1487 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1600 1598. Error on total polarization charges = 0.03105 SCF Done: E(RB3LYP) = -1034.73610104 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0034 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 0.14688232D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.34D+02 1.04D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.49D+01 1.02D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.11D+00 1.86D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 8.55D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.37D-05 1.10D-03. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.18D-07 5.50D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.20D-10 1.17D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.69D-13 6.37D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 6.19D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044829 0.000018616 -0.000016065 2 6 -0.000130288 -0.000021826 -0.000040171 3 6 0.000141182 -0.000282525 0.000185690 4 6 -0.000533386 0.000571042 0.000067352 5 6 -0.000173849 -0.001067867 -0.000523791 6 8 0.000788220 0.001427038 -0.000392916 7 6 0.000056936 -0.000669929 -0.000029464 8 6 0.000017761 0.000448963 -0.000199764 9 1 -0.000042326 0.000231493 -0.000057818 10 1 -0.000149769 0.000270730 0.000073443 11 1 -0.000188962 -0.000176793 -0.000212709 12 1 0.000034160 -0.000160439 0.000061340 13 1 0.000051591 0.000043158 -0.000000314 14 1 0.000055021 0.000040860 -0.000032849 15 1 0.000059022 0.000058212 -0.000039387 16 6 0.001145116 -0.001954578 0.000653830 17 1 -0.001431439 0.001452212 -0.001001507 18 1 0.000219404 -0.000704039 0.001831329 19 6 0.001060292 0.000330123 -0.000100801 20 8 -0.000136981 0.000176161 0.000214664 21 8 -0.001026329 -0.000801215 0.000264630 22 17 0.000139795 0.000770603 -0.000704722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954578 RMS 0.000613935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001828743 RMS 0.000485875 Search for a saddle point. Step number 29 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02355 -0.00618 0.00007 0.00059 0.00671 Eigenvalues --- 0.01376 0.01432 0.01543 0.01706 0.01779 Eigenvalues --- 0.01896 0.02102 0.02128 0.02414 0.02764 Eigenvalues --- 0.02780 0.03915 0.04476 0.04978 0.05711 Eigenvalues --- 0.05819 0.06142 0.06561 0.07874 0.08573 Eigenvalues --- 0.10637 0.11100 0.11336 0.11763 0.11840 Eigenvalues --- 0.12577 0.13698 0.14563 0.17673 0.18484 Eigenvalues --- 0.19252 0.19569 0.20331 0.21614 0.22069 Eigenvalues --- 0.29750 0.30046 0.31628 0.32044 0.33044 Eigenvalues --- 0.33096 0.33432 0.34278 0.34408 0.34886 Eigenvalues --- 0.35102 0.35482 0.35578 0.38401 0.42753 Eigenvalues --- 0.43541 0.47358 0.50573 0.52472 0.71942 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.60956 -0.55762 -0.24209 0.23141 -0.22017 D42 A32 A34 R15 R14 1 0.20949 -0.17335 -0.15129 -0.14170 -0.11444 RFO step: Lambda0=1.112172459D-06 Lambda=-6.32726938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.15898906 RMS(Int)= 0.02360802 Iteration 2 RMS(Cart)= 0.10339297 RMS(Int)= 0.00616731 Iteration 3 RMS(Cart)= 0.00730339 RMS(Int)= 0.00399416 Iteration 4 RMS(Cart)= 0.00003908 RMS(Int)= 0.00399413 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00399413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85399 0.00007 0.00000 0.00005 0.00005 2.85404 R2 2.06428 0.00005 0.00000 0.00026 0.00026 2.06453 R3 2.07136 -0.00001 0.00000 -0.00007 -0.00007 2.07129 R4 2.06550 -0.00001 0.00000 -0.00034 -0.00034 2.06516 R5 2.64155 -0.00015 0.00000 -0.00064 -0.00064 2.64091 R6 2.64515 0.00008 0.00000 0.00014 0.00014 2.64528 R7 2.63034 -0.00039 0.00000 -0.00260 -0.00260 2.62774 R8 2.05411 -0.00002 0.00000 -0.00001 -0.00001 2.05410 R9 2.68483 -0.00046 0.00000 0.00112 0.00112 2.68596 R10 2.05104 -0.00027 0.00000 -0.00088 -0.00088 2.05016 R11 2.47448 0.00068 0.00000 0.00220 0.00220 2.47667 R12 2.68520 0.00032 0.00000 -0.00130 -0.00130 2.68390 R13 4.13946 0.00002 0.00000 0.01584 0.01231 4.15178 R14 4.30379 0.00038 0.00000 0.10560 0.10344 4.40723 R15 4.49357 -0.00057 0.00000 -0.06228 -0.06335 4.43022 R16 2.62340 0.00050 0.00000 0.00300 0.00300 2.62640 R17 2.05105 0.00013 0.00000 0.00025 0.00025 2.05129 R18 2.05407 0.00004 0.00000 -0.00007 -0.00007 2.05400 R19 2.03130 -0.00183 0.00000 -0.00483 0.00481 2.03611 R20 2.03430 -0.00118 0.00000 -0.00642 -0.00187 2.03242 R21 2.87771 0.00007 0.00000 -0.00391 -0.00391 2.87380 R22 4.25156 0.00012 0.00000 0.01970 0.01970 4.27125 R23 2.37412 0.00017 0.00000 0.00222 0.00222 2.37633 R24 2.37843 -0.00054 0.00000 -0.00082 -0.00082 2.37761 A1 1.94455 -0.00007 0.00000 -0.00213 -0.00213 1.94242 A2 1.95289 0.00005 0.00000 0.00012 0.00011 1.95300 A3 1.94542 0.00007 0.00000 0.00201 0.00201 1.94743 A4 1.86926 -0.00002 0.00000 -0.00081 -0.00081 1.86845 A5 1.88128 -0.00003 0.00000 -0.00020 -0.00020 1.88109 A6 1.86620 0.00000 0.00000 0.00102 0.00101 1.86721 A7 2.12589 -0.00029 0.00000 -0.00461 -0.00461 2.12128 A8 2.11868 0.00043 0.00000 0.00513 0.00513 2.12380 A9 2.03823 -0.00014 0.00000 -0.00056 -0.00056 2.03767 A10 2.13179 0.00009 0.00000 -0.00153 -0.00153 2.13026 A11 2.07786 0.00002 0.00000 0.00162 0.00162 2.07948 A12 2.07349 -0.00011 0.00000 -0.00009 -0.00009 2.07340 A13 2.12279 0.00042 0.00000 0.00321 0.00321 2.12600 A14 2.08675 -0.00031 0.00000 -0.00207 -0.00207 2.08468 A15 2.07362 -0.00011 0.00000 -0.00119 -0.00119 2.07243 A16 2.15456 -0.00053 0.00000 -0.01270 -0.01270 2.14186 A17 2.01659 -0.00025 0.00000 -0.00066 -0.00066 2.01593 A18 2.11178 0.00078 0.00000 0.01335 0.01335 2.12513 A19 2.06889 0.00051 0.00000 -0.07163 -0.07319 1.99570 A20 2.36257 0.00020 0.00000 -0.21156 -0.22078 2.14179 A21 1.61298 0.00076 0.00000 -0.11019 -0.08905 1.52393 A22 0.81843 -0.00066 0.00000 -0.00478 -0.00198 0.81646 A23 2.12826 -0.00009 0.00000 -0.00251 -0.00251 2.12575 A24 2.05875 0.00005 0.00000 0.00353 0.00353 2.06228 A25 2.09590 0.00004 0.00000 -0.00091 -0.00091 2.09499 A26 2.12834 -0.00003 0.00000 0.00219 0.00218 2.13052 A27 2.07992 -0.00003 0.00000 -0.00128 -0.00127 2.07865 A28 2.07492 0.00006 0.00000 -0.00091 -0.00091 2.07401 A29 1.58497 -0.00066 0.00000 -0.00434 -0.00313 1.58184 A30 2.07857 -0.00020 0.00000 0.00000 0.00112 2.07969 A31 2.10700 -0.00107 0.00000 -0.02925 -0.02806 2.07894 A32 1.57204 0.00111 0.00000 0.01354 0.01463 1.58666 A33 2.07111 0.00123 0.00000 0.03105 0.02849 2.09960 A34 1.62113 -0.00113 0.00000 -0.03371 -0.03291 1.58823 A35 1.73345 0.00012 0.00000 0.01149 0.01136 1.74481 A36 2.03831 -0.00034 0.00000 -0.02139 -0.02139 2.01692 A37 2.02064 0.00117 0.00000 0.01876 0.01875 2.03940 A38 2.22418 -0.00083 0.00000 0.00267 0.00267 2.22685 A39 3.31842 -0.00054 0.00000 0.00715 0.00823 3.32665 A40 3.05870 0.00142 0.00000 0.07308 0.07266 3.13136 D1 -0.45147 0.00001 0.00000 -0.00668 -0.00668 -0.45816 D2 2.72103 -0.00003 0.00000 -0.00524 -0.00524 2.71579 D3 1.64062 -0.00003 0.00000 -0.00910 -0.00910 1.63152 D4 -1.47006 -0.00007 0.00000 -0.00766 -0.00766 -1.47772 D5 -2.55378 0.00006 0.00000 -0.00635 -0.00635 -2.56013 D6 0.61872 0.00001 0.00000 -0.00491 -0.00490 0.61382 D7 -3.09708 -0.00023 0.00000 -0.00208 -0.00208 -3.09916 D8 0.03509 -0.00009 0.00000 -0.00211 -0.00211 0.03298 D9 0.01496 -0.00018 0.00000 -0.00336 -0.00336 0.01160 D10 -3.13606 -0.00004 0.00000 -0.00339 -0.00338 -3.13945 D11 3.11769 -0.00008 0.00000 -0.00175 -0.00175 3.11594 D12 -0.02913 -0.00007 0.00000 -0.00062 -0.00062 -0.02975 D13 0.00552 -0.00012 0.00000 -0.00030 -0.00030 0.00522 D14 -3.14129 -0.00011 0.00000 0.00083 0.00083 -3.14046 D15 -0.01553 0.00028 0.00000 0.00241 0.00241 -0.01312 D16 3.11913 0.00012 0.00000 -0.00411 -0.00411 3.11503 D17 3.13546 0.00015 0.00000 0.00243 0.00243 3.13789 D18 -0.01306 -0.00002 0.00000 -0.00409 -0.00409 -0.01714 D19 3.11330 0.00013 0.00000 0.00207 0.00208 3.11539 D20 -0.00437 -0.00009 0.00000 0.00209 0.00210 -0.00227 D21 -0.02141 0.00030 0.00000 0.00855 0.00856 -0.01285 D22 -3.13909 0.00007 0.00000 0.00857 0.00857 -3.13051 D23 0.80298 0.00005 0.00000 -0.01705 -0.02940 0.77358 D24 0.31434 0.00039 0.00000 -0.07770 -0.05951 0.25483 D25 0.68865 0.00001 0.00000 0.13635 0.13051 0.81916 D26 -2.36379 0.00027 0.00000 -0.01728 -0.02962 -2.39341 D27 -2.85243 0.00060 0.00000 -0.07793 -0.05974 -2.91217 D28 -2.47812 0.00023 0.00000 0.13612 0.13028 -2.34784 D29 0.02465 -0.00020 0.00000 -0.00575 -0.00575 0.01890 D30 3.14112 0.00022 0.00000 -0.00043 -0.00042 3.14070 D31 -3.09366 -0.00040 0.00000 -0.00535 -0.00535 -3.09901 D32 0.02281 0.00002 0.00000 -0.00003 -0.00002 0.02279 D33 1.81620 0.00107 0.00000 0.38136 0.38513 2.20133 D34 -0.02608 0.00031 0.00000 0.00500 0.00500 -0.02108 D35 3.12072 0.00030 0.00000 0.00388 0.00388 3.12460 D36 3.14116 -0.00011 0.00000 -0.00050 -0.00049 3.14067 D37 0.00477 -0.00012 0.00000 -0.00162 -0.00161 0.00316 D38 1.46998 0.00062 0.00000 0.09290 0.09240 1.56237 D39 -1.68191 0.00102 0.00000 0.09684 0.09633 -1.58558 D40 0.08122 0.00034 0.00000 0.03636 0.03720 0.11842 D41 -3.07067 0.00074 0.00000 0.04030 0.04114 -3.02953 D42 2.97530 0.00015 0.00000 0.04483 0.04459 3.01988 D43 -0.17659 0.00055 0.00000 0.04876 0.04853 -0.12807 D44 -1.58872 -0.00080 0.00000 0.01983 0.01974 -1.56898 D45 1.54258 -0.00040 0.00000 0.02376 0.02368 1.56625 Item Value Threshold Converged? Maximum Force 0.001829 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.946018 0.000006 NO RMS Displacement 0.249685 0.000004 NO Predicted change in Energy=-1.620229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020517 0.021455 0.023757 2 6 0 -0.016160 0.015032 1.534031 3 6 0 1.176183 0.055995 2.261814 4 6 0 1.195073 0.000609 3.651121 5 6 0 -0.001214 -0.085319 4.413840 6 8 0 -0.003055 -0.167315 5.721871 7 6 0 -1.205760 -0.107369 3.661696 8 6 0 -1.202349 -0.070658 2.272355 9 1 0 -2.151977 -0.105960 1.744739 10 1 0 -2.145422 -0.173190 4.201146 11 1 0 2.146506 0.010557 4.172347 12 1 0 2.120361 0.124600 1.727635 13 1 0 0.874003 0.506835 -0.373487 14 1 0 -0.045819 -0.993502 -0.389294 15 1 0 -0.890967 0.549516 -0.373424 16 6 0 1.382463 1.216485 6.718040 17 1 0 1.877343 0.307365 7.017233 18 1 0 1.540927 1.596823 5.724582 19 6 0 0.250151 1.759362 7.575843 20 8 0 0.059482 1.160524 8.665040 21 8 0 -0.379455 2.750849 7.124670 22 17 0 3.100430 2.454347 7.508620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.538145 1.397507 0.000000 4 C 3.825685 2.439132 1.390539 0.000000 5 C 4.391423 2.881596 2.457122 1.421346 0.000000 6 O 5.701266 4.191828 3.662303 2.398273 1.310600 7 C 3.828315 2.440715 2.767672 2.403284 1.420260 8 C 2.541929 1.399825 2.381924 2.766533 2.455381 9 H 2.742469 2.149594 3.371979 3.853362 3.427873 10 H 4.690809 3.417995 3.853128 3.389933 2.156523 11 H 4.680481 3.411430 2.143298 1.084896 2.163380 12 H 2.738101 2.148071 1.086981 2.138067 3.429408 13 H 1.092503 2.161686 2.690610 4.069008 4.902566 14 H 1.096079 2.171911 3.102113 4.342007 4.888443 15 H 1.092833 2.165489 3.385432 4.566161 4.910455 16 C 6.943333 5.502144 4.609472 3.304460 2.986402 17 H 7.252056 5.808297 4.813400 3.448231 3.234321 18 H 6.117132 4.742078 3.807618 2.639461 2.631701 19 C 7.754198 6.294212 5.656669 4.403355 3.669373 20 O 8.716401 7.222822 6.593050 5.270137 4.430408 21 O 7.615864 6.234735 5.773180 4.701968 3.941512 22 Cl 8.466548 7.166527 6.081430 4.952929 5.064362 6 7 8 9 10 6 O 0.000000 7 C 2.386297 0.000000 8 C 3.653328 1.389830 0.000000 9 H 4.520974 2.137768 1.086932 0.000000 10 H 2.627237 1.085497 2.149450 2.457336 0.000000 11 H 2.655801 3.392987 3.851155 4.937997 4.295957 12 H 4.532993 3.854541 3.372721 4.278589 4.940025 13 H 6.194925 4.580979 3.412508 3.744189 5.523281 14 H 6.166907 4.305951 3.045254 3.126936 5.114038 15 H 6.201197 4.100339 2.735273 2.550766 4.798192 16 C 2.197025 4.218143 5.301142 6.242984 4.551036 17 H 2.332205 4.575714 5.669327 6.648718 4.933956 18 H 2.344371 3.834588 4.714226 5.690006 4.363826 19 C 2.685780 4.574375 5.795319 6.576582 4.567506 20 O 3.229445 5.314305 6.631323 7.374626 5.154294 21 O 3.259633 4.565564 5.673008 6.344040 4.496180 22 Cl 4.438154 6.317000 7.232429 8.207635 6.735154 11 12 13 14 15 11 H 0.000000 12 H 2.447510 0.000000 13 H 4.746595 2.472696 0.000000 14 H 5.159747 3.228603 1.759925 0.000000 15 H 5.493701 3.696363 1.765486 1.759384 0.000000 16 C 2.918660 5.161477 7.145060 7.578801 7.476776 17 H 2.872964 5.298331 7.461181 7.761923 7.895820 18 H 2.300522 4.298694 6.230515 6.826934 6.648055 19 C 4.270629 6.353871 8.071547 8.432631 8.121374 20 O 5.085508 7.310810 9.098666 9.307625 9.108815 21 O 4.754566 6.501865 7.926482 8.401853 7.831278 22 Cl 4.244149 6.309361 8.418871 9.174071 9.038044 16 17 18 19 20 16 C 0.000000 17 H 1.077461 0.000000 18 H 1.075512 1.856562 0.000000 19 C 1.520747 2.251242 2.262673 0.000000 20 O 2.354617 2.597646 3.321344 1.257501 0.000000 21 O 2.371493 3.327956 2.641948 1.258177 2.257108 22 Cl 2.260250 2.519312 2.519958 2.934555 3.501235 21 22 21 O 0.000000 22 Cl 3.513536 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 -4.949586 0.812060 0.564350 2 6 0 -3.563518 0.339222 0.195259 3 6 0 -2.587410 1.226214 -0.266783 4 6 0 -1.323956 0.795601 -0.656472 5 6 0 -0.946112 -0.573105 -0.592420 6 8 0 0.229352 -1.002491 -0.981757 7 6 0 -1.941772 -1.460145 -0.103584 8 6 0 -3.205504 -1.012369 0.262620 9 1 0 -3.935970 -1.735701 0.615650 10 1 0 -1.699247 -2.516132 -0.037418 11 1 0 -0.606742 1.517765 -1.032083 12 1 0 -2.823117 2.285272 -0.332853 13 1 0 -4.943121 1.861696 0.867310 14 1 0 -5.648610 0.724134 -0.275307 15 1 0 -5.366695 0.229206 1.389326 16 6 0 1.914432 0.236870 -0.309887 17 1 0 2.030927 0.428447 -1.363760 18 1 0 1.158754 0.769943 0.239211 19 6 0 2.589615 -0.981817 0.299704 20 8 0 3.357770 -1.616851 -0.467095 21 8 0 2.325641 -1.234982 1.503546 22 17 0 3.447917 1.822046 0.184450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2986539 0.2920586 0.2579293 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 804.3175316868 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.99D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999778 0.007863 -0.004211 -0.019099 Ang= 2.42 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. Inv3: Mode=1 IEnd= 11784972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1489 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1556 1382. Error on total polarization charges = 0.03112 SCF Done: E(RB3LYP) = -1034.73642496 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0034 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 0.13475004D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.11D+02 9.49D+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= 5.22D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.98D-01 1.75D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.21D-03 1.36D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.29D-05 7.10D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 4.76D-08 3.68D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 7.89D-11 8.13D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.38D-13 3.88D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.08D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 244.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103119 0.000025078 -0.000012469 2 6 -0.000259366 -0.000067237 -0.000033531 3 6 0.000033837 -0.000195955 0.000158193 4 6 -0.000074476 0.000158084 -0.000171098 5 6 0.001999658 -0.001514283 -0.000287545 6 8 -0.000531653 0.001392012 0.000432826 7 6 -0.000056719 -0.000202795 0.000090270 8 6 0.000030975 0.000243423 -0.000089423 9 1 -0.000070560 0.000180473 0.000032358 10 1 -0.000098414 0.000264833 0.000028057 11 1 -0.000196801 -0.000061440 -0.000132714 12 1 -0.000051487 -0.000126975 -0.000013109 13 1 -0.000060054 0.000032221 -0.000007273 14 1 -0.000056366 0.000026515 -0.000012790 15 1 -0.000080567 0.000045289 -0.000010240 16 6 0.002166077 -0.002760504 -0.001220088 17 1 -0.001393155 0.002744544 -0.001535186 18 1 -0.000330832 -0.000300344 0.001427668 19 6 0.001026513 0.000616621 0.000707916 20 8 -0.001841955 0.000742246 -0.000081005 21 8 0.000829241 -0.001582661 0.000532216 22 17 -0.000880776 0.000340858 0.000196968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760504 RMS 0.000848242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002935023 RMS 0.000755524 Search for a saddle point. Step number 30 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02307 -0.00140 0.00006 0.00230 0.00692 Eigenvalues --- 0.01392 0.01439 0.01565 0.01737 0.01828 Eigenvalues --- 0.01923 0.02093 0.02134 0.02443 0.02729 Eigenvalues --- 0.02787 0.04498 0.05396 0.05557 0.05728 Eigenvalues --- 0.05819 0.06205 0.06876 0.08404 0.08867 Eigenvalues --- 0.10691 0.11155 0.11208 0.11769 0.11837 Eigenvalues --- 0.12585 0.13680 0.14552 0.17741 0.18615 Eigenvalues --- 0.19264 0.19611 0.20569 0.21958 0.22422 Eigenvalues --- 0.29765 0.30251 0.31320 0.32059 0.33069 Eigenvalues --- 0.33170 0.33438 0.34281 0.34430 0.34894 Eigenvalues --- 0.35133 0.35485 0.35565 0.38435 0.42774 Eigenvalues --- 0.43593 0.47299 0.50782 0.52296 0.72038 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.60951 0.55626 0.23925 -0.23624 0.21866 D42 A32 A34 R14 R15 1 -0.21565 0.16891 0.16175 0.13454 0.13258 RFO step: Lambda0=1.856623792D-06 Lambda=-1.80592608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15574480 RMS(Int)= 0.02727385 Iteration 2 RMS(Cart)= 0.11180927 RMS(Int)= 0.00762009 Iteration 3 RMS(Cart)= 0.00772611 RMS(Int)= 0.00577769 Iteration 4 RMS(Cart)= 0.00009498 RMS(Int)= 0.00577760 Iteration 5 RMS(Cart)= 0.00000364 RMS(Int)= 0.00577760 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00577760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 0.00004 0.00000 -0.00025 -0.00025 2.85379 R2 2.06453 -0.00003 0.00000 -0.00041 -0.00041 2.06412 R3 2.07129 -0.00002 0.00000 -0.00013 -0.00013 2.07116 R4 2.06516 0.00009 0.00000 0.00034 0.00034 2.06550 R5 2.64091 0.00050 0.00000 0.00137 0.00136 2.64226 R6 2.64528 -0.00052 0.00000 -0.00024 -0.00025 2.64504 R7 2.62774 0.00041 0.00000 0.00153 0.00152 2.62925 R8 2.05410 -0.00005 0.00000 -0.00034 -0.00034 2.05376 R9 2.68596 -0.00008 0.00000 -0.00381 -0.00381 2.68214 R10 2.05016 -0.00024 0.00000 0.00162 0.00162 2.05177 R11 2.47667 0.00039 0.00000 0.00125 0.00125 2.47793 R12 2.68390 0.00013 0.00000 0.00038 0.00040 2.68430 R13 4.15178 -0.00066 0.00000 -0.02183 -0.02647 4.12530 R14 4.40723 -0.00033 0.00000 -0.06817 -0.07126 4.33597 R15 4.43022 0.00014 0.00000 0.00283 0.00126 4.43147 R16 2.62640 -0.00042 0.00000 -0.00176 -0.00175 2.62465 R17 2.05129 0.00008 0.00000 0.00022 0.00022 2.05151 R18 2.05400 0.00004 0.00000 0.00010 0.00010 2.05410 R19 2.03611 -0.00287 0.00000 -0.00759 0.00571 2.04181 R20 2.03242 -0.00102 0.00000 -0.00221 0.00387 2.03629 R21 2.87380 0.00056 0.00000 0.01066 0.01066 2.88446 R22 4.27125 -0.00041 0.00000 -0.00499 -0.00499 4.26626 R23 2.37633 -0.00014 0.00000 0.00050 0.00050 2.37684 R24 2.37761 -0.00186 0.00000 -0.00104 -0.00104 2.37657 A1 1.94242 0.00005 0.00000 0.00145 0.00145 1.94387 A2 1.95300 0.00005 0.00000 -0.00068 -0.00068 1.95232 A3 1.94743 -0.00007 0.00000 -0.00163 -0.00163 1.94579 A4 1.86845 0.00002 0.00000 0.00115 0.00115 1.86960 A5 1.88109 -0.00002 0.00000 0.00055 0.00055 1.88164 A6 1.86721 -0.00002 0.00000 -0.00078 -0.00078 1.86643 A7 2.12128 0.00054 0.00000 0.00305 0.00305 2.12434 A8 2.12380 -0.00047 0.00000 -0.00488 -0.00488 2.11893 A9 2.03767 -0.00007 0.00000 0.00197 0.00195 2.03962 A10 2.13026 0.00018 0.00000 -0.00038 -0.00040 2.12986 A11 2.07948 -0.00013 0.00000 -0.00096 -0.00095 2.07853 A12 2.07340 -0.00005 0.00000 0.00136 0.00137 2.07477 A13 2.12600 -0.00035 0.00000 -0.00209 -0.00210 2.12390 A14 2.08468 0.00016 0.00000 0.00596 0.00596 2.09064 A15 2.07243 0.00020 0.00000 -0.00390 -0.00389 2.06854 A16 2.14186 0.00280 0.00000 0.00300 0.00296 2.14483 A17 2.01593 -0.00013 0.00000 0.00232 0.00230 2.01823 A18 2.12513 -0.00266 0.00000 -0.00502 -0.00505 2.12008 A19 1.99570 0.00148 0.00000 0.03116 0.03176 2.02747 A20 2.14179 0.00066 0.00000 0.22062 0.20339 2.34518 A21 1.52393 0.00174 0.00000 0.01355 0.04721 1.57114 A22 0.81646 -0.00092 0.00000 0.00300 0.00728 0.82374 A23 2.12575 0.00050 0.00000 0.00110 0.00106 2.12681 A24 2.06228 -0.00022 0.00000 -0.00057 -0.00063 2.06165 A25 2.09499 -0.00027 0.00000 -0.00019 -0.00025 2.09473 A26 2.13052 -0.00012 0.00000 -0.00271 -0.00271 2.12781 A27 2.07865 0.00012 0.00000 0.00087 0.00088 2.07952 A28 2.07401 0.00000 0.00000 0.00183 0.00183 2.07585 A29 1.58184 -0.00110 0.00000 0.00677 0.00771 1.58955 A30 2.07969 -0.00044 0.00000 -0.00477 -0.00555 2.07414 A31 2.07894 0.00102 0.00000 0.01410 0.02247 2.10141 A32 1.58666 0.00048 0.00000 0.00293 0.00298 1.58964 A33 2.09960 -0.00054 0.00000 -0.01050 -0.01837 2.08123 A34 1.58823 0.00034 0.00000 0.00436 0.00555 1.59377 A35 1.74481 -0.00102 0.00000 -0.00273 -0.00289 1.74191 A36 2.01692 0.00294 0.00000 0.01341 0.01341 2.03033 A37 2.03940 -0.00152 0.00000 -0.00586 -0.00586 2.03354 A38 2.22685 -0.00141 0.00000 -0.00753 -0.00753 2.21932 A39 3.32665 -0.00212 0.00000 0.00403 0.00481 3.33146 A40 3.13136 0.00030 0.00000 -0.01953 -0.01976 3.11159 D1 -0.45816 -0.00001 0.00000 0.02158 0.02157 -0.43658 D2 2.71579 -0.00008 0.00000 0.01631 0.01631 2.73211 D3 1.63152 0.00008 0.00000 0.02358 0.02358 1.65509 D4 -1.47772 0.00000 0.00000 0.01831 0.01831 -1.45940 D5 -2.56013 0.00003 0.00000 0.02099 0.02099 -2.53914 D6 0.61382 -0.00004 0.00000 0.01573 0.01573 0.62955 D7 -3.09916 -0.00023 0.00000 -0.00734 -0.00735 -3.10651 D8 0.03298 -0.00009 0.00000 -0.00472 -0.00473 0.02825 D9 0.01160 -0.00017 0.00000 -0.00244 -0.00244 0.00916 D10 -3.13945 -0.00003 0.00000 0.00018 0.00018 -3.13927 D11 3.11594 0.00004 0.00000 -0.00536 -0.00537 3.11057 D12 -0.02975 -0.00003 0.00000 -0.00650 -0.00650 -0.03625 D13 0.00522 -0.00005 0.00000 -0.01041 -0.01041 -0.00519 D14 -3.14046 -0.00012 0.00000 -0.01155 -0.01155 3.13118 D15 -0.01312 0.00022 0.00000 0.01358 0.01358 0.00046 D16 3.11503 0.00015 0.00000 0.01099 0.01099 3.12601 D17 3.13789 0.00008 0.00000 0.01099 0.01098 -3.13431 D18 -0.01714 0.00001 0.00000 0.00839 0.00839 -0.00876 D19 3.11539 0.00016 0.00000 0.00296 0.00300 3.11838 D20 -0.00227 -0.00005 0.00000 -0.01123 -0.01125 -0.01352 D21 -0.01285 0.00023 0.00000 0.00547 0.00549 -0.00736 D22 -3.13051 0.00003 0.00000 -0.00873 -0.00876 -3.13927 D23 0.77358 0.00022 0.00000 0.24480 0.22810 1.00168 D24 0.25483 0.00039 0.00000 0.27046 0.29195 0.54678 D25 0.81916 0.00040 0.00000 0.04937 0.04460 0.86376 D26 -2.39341 0.00048 0.00000 0.25998 0.24326 -2.15015 D27 -2.91217 0.00065 0.00000 0.28564 0.30712 -2.60505 D28 -2.34784 0.00066 0.00000 0.06455 0.05977 -2.28807 D29 0.01890 -0.00016 0.00000 -0.00143 -0.00143 0.01747 D30 3.14070 0.00023 0.00000 0.01763 0.01762 -3.12486 D31 -3.09901 -0.00045 0.00000 -0.01559 -0.01557 -3.11458 D32 0.02279 -0.00006 0.00000 0.00346 0.00348 0.02627 D33 2.20133 0.00000 0.00000 -0.44132 -0.42480 1.77653 D34 -0.02108 0.00021 0.00000 0.01254 0.01254 -0.00853 D35 3.12460 0.00028 0.00000 0.01368 0.01368 3.13828 D36 3.14067 -0.00019 0.00000 -0.00686 -0.00686 3.13382 D37 0.00316 -0.00011 0.00000 -0.00572 -0.00572 -0.00256 D38 1.56237 -0.00033 0.00000 -0.07824 -0.07907 1.48330 D39 -1.58558 0.00019 0.00000 -0.07423 -0.07505 -1.66063 D40 0.11842 -0.00041 0.00000 -0.05346 -0.05203 0.06639 D41 -3.02953 0.00011 0.00000 -0.04944 -0.04801 -3.07755 D42 3.01988 -0.00027 0.00000 -0.05958 -0.05958 2.96030 D43 -0.12807 0.00025 0.00000 -0.05557 -0.05556 -0.18363 D44 -1.56898 -0.00062 0.00000 -0.05871 -0.05931 -1.62829 D45 1.56625 -0.00011 0.00000 -0.05469 -0.05529 1.51096 Item Value Threshold Converged? Maximum Force 0.002935 0.000002 NO RMS Force 0.000756 0.000001 NO Maximum Displacement 1.084706 0.000006 NO RMS Displacement 0.252585 0.000004 NO Predicted change in Energy=-1.167007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155746 0.132961 0.069591 2 6 0 -0.030263 0.040018 1.571657 3 6 0 1.216114 0.006596 2.204477 4 6 0 1.339907 -0.120208 3.584487 5 6 0 0.203605 -0.223529 4.428666 6 8 0 0.293288 -0.369228 5.728719 7 6 0 -1.055610 -0.171429 3.773380 8 6 0 -1.159559 -0.049039 2.393790 9 1 0 -2.147494 -0.016848 1.941597 10 1 0 -1.952291 -0.230879 4.382460 11 1 0 2.326466 -0.156815 4.036393 12 1 0 2.117231 0.075397 1.600827 13 1 0 0.727654 0.595880 -0.375830 14 1 0 -0.270142 -0.854393 -0.392232 15 1 0 -1.026872 0.724486 -0.223529 16 6 0 1.400508 1.179559 6.796839 17 1 0 1.794610 0.320726 7.320793 18 1 0 1.800107 1.424956 5.826664 19 6 0 0.099778 1.833913 7.254866 20 8 0 -0.423625 1.364706 8.297879 21 8 0 -0.329318 2.783440 6.550668 22 17 0 2.891877 2.536774 7.812012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510162 0.000000 3 C 2.540809 1.398225 0.000000 4 C 3.828259 2.440189 1.391342 0.000000 5 C 4.388366 2.878654 2.454618 1.419330 0.000000 6 O 5.699084 4.189670 3.662395 2.398990 1.311263 7 C 3.823671 2.437956 2.766564 2.403499 1.420470 8 C 2.538241 1.399694 2.383853 2.769505 2.455480 9 H 2.737500 2.150060 3.373946 3.856389 3.428687 10 H 4.686234 3.415873 3.852116 3.389333 2.156404 11 H 4.688376 3.415822 2.148372 1.085752 2.159831 12 H 2.741245 2.147983 1.086802 2.139487 3.427535 13 H 1.092287 2.162436 2.691437 4.070842 4.901963 14 H 1.096009 2.171261 3.113384 4.352653 4.885027 15 H 1.093014 2.164352 3.382538 4.562471 4.904663 16 C 6.983778 5.536080 4.743377 3.465872 3.001579 17 H 7.511264 6.038338 5.158491 3.789612 3.345431 18 H 6.215988 4.834603 3.933577 2.761643 2.687140 19 C 7.388282 5.961027 5.485592 4.339146 3.497321 20 O 8.324282 6.866701 6.454669 5.247006 4.229269 21 O 7.004251 5.692658 5.384106 4.473893 3.718705 22 Cl 8.660912 7.329032 6.376082 5.228779 5.127681 6 7 8 9 10 6 O 0.000000 7 C 2.383695 0.000000 8 C 3.651717 1.388904 0.000000 9 H 4.519279 2.138115 1.086982 0.000000 10 H 2.621866 1.085611 2.148557 2.457992 0.000000 11 H 2.653846 3.392319 3.855143 4.942072 4.293368 12 H 4.534750 3.853288 3.373667 4.279312 4.938856 13 H 6.195614 4.580910 3.412959 3.743311 5.523311 14 H 6.165946 4.293684 3.033411 3.110095 5.100596 15 H 6.194214 4.096190 2.732454 2.548164 4.794190 16 C 2.183016 4.122983 5.239297 6.131319 4.365756 17 H 2.294494 4.577129 5.756665 6.677566 4.793469 18 H 2.345036 3.862581 4.766225 5.723294 4.348334 19 C 2.687080 4.180558 5.362975 6.058579 4.089631 20 O 3.181363 4.819772 6.115434 6.729244 4.495912 21 O 3.317010 4.119719 5.098222 5.691301 4.052320 22 Cl 4.420138 6.263191 7.242768 8.147270 6.548870 11 12 13 14 15 11 H 0.000000 12 H 2.455542 0.000000 13 H 4.752943 2.471639 0.000000 14 H 5.180899 3.245974 1.760443 0.000000 15 H 5.492586 3.692556 1.765813 1.758965 0.000000 16 C 3.203647 5.360168 7.227766 7.655767 7.442098 17 H 3.361279 5.734308 7.775096 8.070618 8.064774 18 H 2.446247 4.447424 6.348894 6.939455 6.714708 19 C 4.390866 6.255450 7.755932 8.114305 7.643727 20 O 5.295118 7.277964 8.783494 8.970283 8.566690 21 O 4.692533 6.149799 7.340231 7.838444 7.114466 22 Cl 4.672302 6.725866 8.688595 9.423800 9.122001 16 17 18 19 20 16 C 0.000000 17 H 1.080481 0.000000 18 H 1.077561 1.857896 0.000000 19 C 1.526390 2.273001 2.257903 0.000000 20 O 2.369570 2.639158 3.324983 1.257768 0.000000 21 O 2.371779 3.342024 2.627568 1.257625 2.252653 22 Cl 2.257607 2.521143 2.523828 2.932616 3.549980 21 22 21 O 0.000000 22 Cl 3.468130 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 -4.878324 0.651875 0.780148 2 6 0 -3.501915 0.310097 0.261232 3 6 0 -2.633661 1.293491 -0.222611 4 6 0 -1.380349 0.981583 -0.740059 5 6 0 -0.912917 -0.356950 -0.805909 6 8 0 0.252889 -0.679971 -1.311836 7 6 0 -1.798840 -1.343101 -0.295634 8 6 0 -3.048420 -1.013220 0.213071 9 1 0 -3.689542 -1.806586 0.588652 10 1 0 -1.475186 -2.379221 -0.311591 11 1 0 -0.741237 1.773104 -1.119386 12 1 0 -2.948275 2.333521 -0.200363 13 1 0 -4.925722 1.684552 1.132882 14 1 0 -5.645817 0.539887 0.005778 15 1 0 -5.166128 0.001548 1.610162 16 6 0 1.994405 0.269172 -0.399803 17 1 0 2.293364 0.362266 -1.433919 18 1 0 1.280284 0.970160 -0.000075 19 6 0 2.311795 -1.001153 0.384674 20 8 0 2.991084 -1.872729 -0.216078 21 8 0 1.868416 -1.060662 1.560045 22 17 0 3.718147 1.569230 0.260009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3262516 0.2950451 0.2683769 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 808.3061693550 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.16D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.022305 0.004051 0.014738 Ang= -3.10 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. Inv3: Mode=1 IEnd= 11904192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1487 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1672 215. Error on total polarization charges = 0.03097 SCF Done: E(RB3LYP) = -1034.73648144 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0034 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 0.11556076D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.43D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.48D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.14D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 9.38D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.82D-05 9.54D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.25D-07 5.02D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.31D-10 1.22D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.00D-13 5.79D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.15D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 248.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027315 -0.000008379 -0.000004869 2 6 0.000063235 0.000016291 -0.000017375 3 6 -0.000042403 -0.000071609 0.000038411 4 6 0.000119452 -0.000539099 0.000057183 5 6 -0.000440527 0.000142938 0.000373214 6 8 0.000055299 0.000608605 -0.000573058 7 6 -0.000037919 0.000623370 0.000137049 8 6 0.000124103 -0.000134766 -0.000040252 9 1 0.000015529 -0.000073856 -0.000008152 10 1 0.000180722 -0.000155628 0.000013002 11 1 -0.000163825 0.000083845 -0.000187700 12 1 0.000037298 0.000107786 -0.000004829 13 1 0.000039321 0.000040638 -0.000019907 14 1 0.000026345 0.000026239 -0.000032726 15 1 0.000034038 0.000033598 -0.000024273 16 6 0.001186374 -0.002602203 -0.000617846 17 1 -0.002464249 0.004386407 -0.002271247 18 1 -0.000527345 -0.000789102 0.002248631 19 6 0.000845034 -0.001146188 0.001190850 20 8 0.000627529 0.000422078 0.000074351 21 8 0.000633915 -0.001350491 -0.000554697 22 17 -0.000339240 0.000379528 0.000224238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386407 RMS 0.000903118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004724825 RMS 0.000677472 Search for a saddle point. Step number 31 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02527 -0.01552 -0.00161 0.00006 0.00592 Eigenvalues --- 0.00952 0.01414 0.01455 0.01598 0.01755 Eigenvalues --- 0.01859 0.02007 0.02134 0.02338 0.02448 Eigenvalues --- 0.02756 0.02782 0.04268 0.04720 0.05702 Eigenvalues --- 0.05812 0.05863 0.06559 0.07633 0.08548 Eigenvalues --- 0.10405 0.10610 0.10972 0.11735 0.11842 Eigenvalues --- 0.12547 0.13668 0.14549 0.17555 0.18438 Eigenvalues --- 0.19265 0.19446 0.19947 0.21311 0.21610 Eigenvalues --- 0.29499 0.29803 0.31013 0.32081 0.32720 Eigenvalues --- 0.33073 0.33450 0.34287 0.34414 0.34900 Eigenvalues --- 0.35007 0.35049 0.35418 0.38381 0.42719 Eigenvalues --- 0.43458 0.47180 0.50386 0.51989 0.71837 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.59035 0.55395 -0.22733 0.21710 -0.20316 D41 D33 A32 A34 R14 1 0.19294 0.18544 0.16288 0.15272 0.13004 RFO step: Lambda0=2.170493974D-06 Lambda=-1.55903804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.19280983 RMS(Int)= 0.03531627 Iteration 2 RMS(Cart)= 0.15422914 RMS(Int)= 0.01092921 Iteration 3 RMS(Cart)= 0.01541832 RMS(Int)= 0.00531242 Iteration 4 RMS(Cart)= 0.00029848 RMS(Int)= 0.00531208 Iteration 5 RMS(Cart)= 0.00000667 RMS(Int)= 0.00531208 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00531208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85379 0.00007 0.00000 -0.00044 -0.00044 2.85335 R2 2.06412 0.00005 0.00000 -0.00022 -0.00022 2.06391 R3 2.07116 -0.00001 0.00000 0.00008 0.00008 2.07124 R4 2.06550 -0.00000 0.00000 -0.00059 -0.00059 2.06491 R5 2.64226 -0.00019 0.00000 -0.00039 -0.00040 2.64187 R6 2.64504 0.00011 0.00000 0.00013 0.00013 2.64517 R7 2.62925 -0.00015 0.00000 -0.00291 -0.00291 2.62635 R8 2.05376 0.00003 0.00000 -0.00043 -0.00043 2.05332 R9 2.68214 0.00003 0.00000 -0.00316 -0.00316 2.67899 R10 2.05177 -0.00024 0.00000 -0.00049 -0.00049 2.05129 R11 2.47793 -0.00029 0.00000 0.00866 0.00866 2.48658 R12 2.68430 -0.00017 0.00000 -0.00542 -0.00542 2.67888 R13 4.12530 -0.00025 0.00000 -0.05412 -0.05886 4.06644 R14 4.33597 -0.00002 0.00000 0.08707 0.08403 4.42000 R15 4.43147 -0.00066 0.00000 -0.09222 -0.09343 4.33805 R16 2.62465 0.00021 0.00000 0.00319 0.00319 2.62784 R17 2.05151 -0.00013 0.00000 -0.00089 -0.00089 2.05061 R18 2.05410 -0.00001 0.00000 -0.00031 -0.00031 2.05378 R19 2.04181 -0.00472 0.00000 -0.01342 -0.00039 2.04142 R20 2.03629 -0.00181 0.00000 -0.00637 -0.00080 2.03550 R21 2.88446 -0.00250 0.00000 -0.00662 -0.00662 2.87784 R22 4.26626 0.00011 0.00000 0.09110 0.09110 4.35736 R23 2.37684 -0.00037 0.00000 0.00439 0.00439 2.38122 R24 2.37657 -0.00092 0.00000 -0.00227 -0.00227 2.37430 A1 1.94387 -0.00002 0.00000 -0.00163 -0.00163 1.94224 A2 1.95232 0.00005 0.00000 -0.00419 -0.00419 1.94813 A3 1.94579 0.00003 0.00000 0.00402 0.00402 1.94981 A4 1.86960 -0.00002 0.00000 -0.00041 -0.00042 1.86918 A5 1.88164 -0.00003 0.00000 0.00184 0.00183 1.88347 A6 1.86643 -0.00001 0.00000 0.00048 0.00048 1.86692 A7 2.12434 -0.00014 0.00000 -0.00587 -0.00585 2.11848 A8 2.11893 0.00023 0.00000 0.00324 0.00326 2.12218 A9 2.03962 -0.00009 0.00000 0.00250 0.00246 2.04209 A10 2.12986 0.00001 0.00000 -0.00422 -0.00426 2.12560 A11 2.07853 0.00000 0.00000 0.00204 0.00205 2.08058 A12 2.07477 -0.00001 0.00000 0.00214 0.00215 2.07692 A13 2.12390 0.00016 0.00000 0.00078 0.00068 2.12458 A14 2.09064 -0.00019 0.00000 0.00575 0.00568 2.09632 A15 2.06854 0.00003 0.00000 -0.00684 -0.00690 2.06164 A16 2.14483 -0.00045 0.00000 -0.02440 -0.02443 2.12040 A17 2.01823 -0.00007 0.00000 0.00622 0.00613 2.02437 A18 2.12008 0.00052 0.00000 0.01803 0.01799 2.13808 A19 2.02747 0.00021 0.00000 -0.02964 -0.02860 1.99887 A20 2.34518 -0.00060 0.00000 -0.17945 -0.19233 2.15285 A21 1.57114 0.00052 0.00000 -0.08239 -0.05627 1.51487 A22 0.82374 -0.00128 0.00000 -0.00277 0.00082 0.82456 A23 2.12681 -0.00008 0.00000 -0.00670 -0.00676 2.12005 A24 2.06165 -0.00008 0.00000 0.00659 0.00659 2.06824 A25 2.09473 0.00017 0.00000 0.00010 0.00010 2.09483 A26 2.12781 0.00007 0.00000 0.00105 0.00100 2.12881 A27 2.07952 -0.00004 0.00000 -0.00089 -0.00088 2.07864 A28 2.07585 -0.00003 0.00000 -0.00012 -0.00012 2.07573 A29 1.58955 -0.00080 0.00000 0.00969 0.01155 1.60110 A30 2.07414 0.00020 0.00000 -0.00022 0.00024 2.07438 A31 2.10141 -0.00095 0.00000 -0.04680 -0.04605 2.05536 A32 1.58964 0.00034 0.00000 0.00575 0.00650 1.59614 A33 2.08123 0.00082 0.00000 0.06247 0.05874 2.13996 A34 1.59377 0.00001 0.00000 -0.04601 -0.04369 1.55008 A35 1.74191 -0.00061 0.00000 -0.02328 -0.02340 1.71852 A36 2.03033 0.00049 0.00000 -0.03105 -0.03105 1.99928 A37 2.03354 -0.00143 0.00000 0.02739 0.02739 2.06093 A38 2.21932 0.00094 0.00000 0.00364 0.00364 2.22296 A39 3.33146 -0.00141 0.00000 -0.01358 -0.01185 3.31961 A40 3.11159 0.00047 0.00000 0.07433 0.07394 3.18553 D1 -0.43658 0.00001 0.00000 0.02843 0.02842 -0.40816 D2 2.73211 -0.00001 0.00000 0.03382 0.03383 2.76593 D3 1.65509 0.00000 0.00000 0.02394 0.02393 1.67903 D4 -1.45940 -0.00001 0.00000 0.02933 0.02934 -1.43006 D5 -2.53914 0.00004 0.00000 0.02445 0.02444 -2.51470 D6 0.62955 0.00003 0.00000 0.02984 0.02985 0.65940 D7 -3.10651 -0.00004 0.00000 0.01277 0.01273 -3.09377 D8 0.02825 0.00001 0.00000 0.00550 0.00546 0.03371 D9 0.00916 -0.00002 0.00000 0.00763 0.00758 0.01675 D10 -3.13927 0.00003 0.00000 0.00036 0.00032 -3.13895 D11 3.11057 0.00009 0.00000 -0.02141 -0.02145 3.08912 D12 -0.03625 0.00006 0.00000 -0.01151 -0.01152 -0.04777 D13 -0.00519 0.00008 0.00000 -0.01614 -0.01614 -0.02133 D14 3.13118 0.00005 0.00000 -0.00625 -0.00621 3.12497 D15 0.00046 -0.00005 0.00000 0.01519 0.01518 0.01564 D16 3.12601 0.00003 0.00000 -0.00819 -0.00824 3.11777 D17 -3.13431 -0.00010 0.00000 0.02245 0.02243 -3.11188 D18 -0.00876 -0.00001 0.00000 -0.00093 -0.00099 -0.00975 D19 3.11838 0.00004 0.00000 -0.04631 -0.04613 3.07225 D20 -0.01352 0.00005 0.00000 -0.02826 -0.02830 -0.04182 D21 -0.00736 -0.00004 0.00000 -0.02332 -0.02327 -0.03063 D22 -3.13927 -0.00003 0.00000 -0.00527 -0.00544 3.13847 D23 1.00168 -0.00023 0.00000 0.17197 0.15409 1.15577 D24 0.54678 0.00088 0.00000 0.06413 0.08854 0.63532 D25 0.86376 0.00006 0.00000 0.33146 0.32481 1.18857 D26 -2.15015 -0.00025 0.00000 0.15280 0.13500 -2.01515 D27 -2.60505 0.00086 0.00000 0.04496 0.06945 -2.53560 D28 -2.28807 0.00005 0.00000 0.31229 0.30572 -1.98235 D29 0.01747 0.00001 0.00000 0.01981 0.01974 0.03722 D30 -3.12486 -0.00009 0.00000 0.00793 0.00784 -3.11703 D31 -3.11458 0.00002 0.00000 0.03784 0.03803 -3.07656 D32 0.02627 -0.00007 0.00000 0.02596 0.02612 0.05239 D33 1.77653 0.00134 0.00000 0.42937 0.43403 2.21056 D34 -0.00853 -0.00008 0.00000 0.00211 0.00218 -0.00636 D35 3.13828 -0.00004 0.00000 -0.00776 -0.00773 3.13054 D36 3.13382 0.00002 0.00000 0.01421 0.01426 -3.13511 D37 -0.00256 0.00005 0.00000 0.00434 0.00435 0.00179 D38 1.48330 0.00072 0.00000 0.07745 0.07623 1.55954 D39 -1.66063 0.00081 0.00000 0.07416 0.07294 -1.58769 D40 0.06639 0.00004 0.00000 -0.01590 -0.01409 0.05230 D41 -3.07755 0.00013 0.00000 -0.01919 -0.01739 -3.09493 D42 2.96030 0.00040 0.00000 0.05544 0.05569 3.01599 D43 -0.18363 0.00049 0.00000 0.05214 0.05239 -0.13124 D44 -1.62829 0.00025 0.00000 0.00313 0.00229 -1.62600 D45 1.51096 0.00034 0.00000 -0.00017 -0.00100 1.50996 Item Value Threshold Converged? Maximum Force 0.004725 0.000002 NO RMS Force 0.000677 0.000001 NO Maximum Displacement 1.413614 0.000006 NO RMS Displacement 0.338753 0.000004 NO Predicted change in Energy=-4.129916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058639 0.024679 0.016784 2 6 0 0.017546 0.019533 1.524781 3 6 0 1.233782 -0.155153 2.191640 4 6 0 1.306172 -0.217291 3.578164 5 6 0 0.147672 -0.125501 4.390080 6 8 0 0.211897 -0.261895 5.697259 7 6 0 -1.075557 0.085549 3.705419 8 6 0 -1.128730 0.150634 2.317370 9 1 0 -2.090377 0.303628 1.834673 10 1 0 -1.985018 0.185284 4.288906 11 1 0 2.262323 -0.375811 4.066986 12 1 0 2.146628 -0.258230 1.611357 13 1 0 0.902752 0.290974 -0.427800 14 1 0 -0.333929 -0.960439 -0.377024 15 1 0 -0.805586 0.733962 -0.347885 16 6 0 1.295424 1.299716 6.706159 17 1 0 1.996900 0.527401 6.986259 18 1 0 1.358903 1.726484 5.719209 19 6 0 0.125720 1.569449 7.643293 20 8 0 0.133613 0.884675 8.701050 21 8 0 -0.721795 2.430606 7.298720 22 17 0 2.720523 2.948789 7.458774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509929 0.000000 3 C 2.536274 1.398016 0.000000 4 C 3.821607 2.435780 1.389802 0.000000 5 C 4.380735 2.871917 2.452276 1.417659 0.000000 6 O 5.694129 4.186472 3.653082 2.385370 1.315844 7 C 3.826729 2.440167 2.771735 2.404275 1.417601 8 C 2.540404 1.399762 2.385535 2.766536 2.449813 9 H 2.740528 2.149438 3.374603 3.853267 3.423905 10 H 4.689110 3.417327 3.856825 3.391040 2.157589 11 H 4.685231 3.414400 2.150235 1.085495 2.153786 12 H 2.736038 2.148869 1.086573 2.139246 3.425602 13 H 1.092173 2.160982 2.677699 4.058180 4.894442 14 H 1.096051 2.168120 3.115163 4.345769 4.863573 15 H 1.092702 2.166756 3.376202 4.558318 4.908737 16 C 6.943122 5.488034 4.743557 3.476461 2.951745 17 H 7.283649 5.831253 4.902714 3.556231 3.253624 18 H 6.117452 4.722938 3.999995 2.892251 2.581378 19 C 7.783568 6.312696 5.824309 4.594690 3.668341 20 O 8.728861 7.229161 6.683116 5.369654 4.427766 21 O 7.697718 6.300656 6.049191 4.996654 3.968607 22 Cl 8.465068 7.148349 6.291865 5.204190 5.048535 6 7 8 9 10 6 O 0.000000 7 C 2.397016 0.000000 8 C 3.659387 1.390592 0.000000 9 H 4.532092 2.139418 1.086816 0.000000 10 H 2.647615 1.085137 2.149741 2.459343 0.000000 11 H 2.622024 3.388957 3.851953 4.938710 4.289986 12 H 4.520818 3.858207 3.375440 4.279926 4.943326 13 H 6.188642 4.586873 3.417978 3.752035 5.531519 14 H 6.138632 4.279071 3.020919 3.094282 5.080323 15 H 6.210538 4.113709 2.747413 2.568937 4.815801 16 C 2.151869 4.012505 5.143772 6.015582 4.224497 17 H 2.338962 4.516540 5.631167 6.579875 4.821662 18 H 2.295595 3.560143 4.499348 5.386249 3.950047 19 C 2.673630 4.376286 5.652622 6.344562 4.197980 20 O 3.216133 5.201636 6.548565 7.240917 4.944164 21 O 3.268948 4.305375 5.493426 6.021036 3.961841 22 Cl 4.438990 6.057726 7.005745 7.859527 6.310874 11 12 13 14 15 11 H 0.000000 12 H 2.461163 0.000000 13 H 4.743009 2.450921 0.000000 14 H 5.179917 3.255752 1.760112 0.000000 15 H 5.489513 3.679490 1.766648 1.759064 0.000000 16 C 3.272234 5.395253 7.215616 7.611477 7.381996 17 H 3.067310 5.434078 7.498088 7.865390 7.854060 18 H 2.822348 4.629692 6.328861 6.873812 6.517649 19 C 4.597725 6.618816 8.208582 8.422416 8.088529 20 O 5.253073 7.458029 9.180411 9.275477 9.098793 21 O 5.217762 6.914029 8.180238 8.400398 7.833020 22 Cl 4.771492 6.693774 8.518587 9.274237 8.847759 16 17 18 19 20 16 C 0.000000 17 H 1.080275 0.000000 18 H 1.077140 1.857486 0.000000 19 C 1.522887 2.240283 2.290742 0.000000 20 O 2.345560 2.557340 3.331869 1.260090 0.000000 21 O 2.387303 3.333335 2.705541 1.256425 2.255694 22 Cl 2.305814 2.570996 2.524703 2.944423 3.534956 21 22 21 O 0.000000 22 Cl 3.484779 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 -4.979655 0.653868 0.609028 2 6 0 -3.570410 0.272759 0.223451 3 6 0 -2.770267 1.124090 -0.544308 4 6 0 -1.492629 0.758556 -0.951220 5 6 0 -0.939330 -0.505267 -0.625079 6 8 0 0.239259 -0.876903 -1.077029 7 6 0 -1.745578 -1.346715 0.182090 8 6 0 -3.019895 -0.962427 0.584812 9 1 0 -3.606483 -1.644344 1.194790 10 1 0 -1.352166 -2.314510 0.475555 11 1 0 -0.903238 1.432009 -1.565531 12 1 0 -3.161127 2.092996 -0.842787 13 1 0 -5.115996 1.737365 0.592144 14 1 0 -5.716676 0.225594 -0.079963 15 1 0 -5.234993 0.298527 1.610294 16 6 0 1.890957 0.274028 -0.316904 17 1 0 2.038698 0.594383 -1.337953 18 1 0 1.127750 0.753365 0.272995 19 6 0 2.615461 -0.983741 0.143849 20 8 0 3.374886 -1.496972 -0.720844 21 8 0 2.408014 -1.390572 1.314345 22 17 0 3.400884 1.837017 0.453786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842418 0.2891524 0.2606259 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 803.3904706137 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.30D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999633 0.007148 -0.005091 -0.025611 Ang= 3.10 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. Inv3: Mode=1 IEnd= 12156507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1733 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1589 1377. Error on total polarization charges = 0.03139 SCF Done: E(RB3LYP) = -1034.73615791 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0034 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 0.11518665D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.46D+02 1.29D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.56D+01 1.08D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D+00 1.88D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.71D-03 1.37D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.01D-05 8.87D-04. 63 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.81D-08 3.91D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.31D-10 1.10D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.39D-13 5.28D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 4.83D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 250.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156256 -0.000139897 -0.000018461 2 6 -0.000200108 0.000347340 -0.000068039 3 6 0.000119678 0.000051285 0.000206295 4 6 -0.000300421 -0.000885558 -0.000440203 5 6 0.003538472 -0.001595996 0.001133075 6 8 -0.002291663 0.001999882 0.002544764 7 6 0.000309712 0.000617784 0.000245149 8 6 0.000161457 -0.000451224 -0.000155203 9 1 -0.000023038 -0.000136904 0.000067199 10 1 -0.000072234 -0.000164502 0.000174656 11 1 -0.000034048 0.000408287 -0.000287921 12 1 0.000040522 0.000349345 -0.000119214 13 1 -0.000061329 0.000174634 -0.000033104 14 1 -0.000035667 0.000168707 -0.000067276 15 1 -0.000098527 0.000177983 0.000018901 16 6 -0.000591546 -0.005688228 -0.005186958 17 1 -0.001896746 0.004241668 -0.002075212 18 1 -0.001094868 0.000515667 0.003005504 19 6 0.002246233 -0.000714427 0.002470427 20 8 -0.002141636 0.001250046 -0.001040846 21 8 0.001210470 -0.001106394 -0.001591812 22 17 0.001371543 0.000580506 0.001218279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005688228 RMS 0.001550246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004673164 RMS 0.001198638 Search for a saddle point. Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02540 -0.01557 -0.00152 0.00005 0.00699 Eigenvalues --- 0.01163 0.01390 0.01490 0.01724 0.01780 Eigenvalues --- 0.01887 0.02013 0.02154 0.02273 0.02456 Eigenvalues --- 0.02736 0.02764 0.04090 0.04268 0.05617 Eigenvalues --- 0.05690 0.05820 0.06357 0.07950 0.08711 Eigenvalues --- 0.10480 0.10829 0.10956 0.11742 0.11860 Eigenvalues --- 0.12554 0.13716 0.14535 0.17596 0.18534 Eigenvalues --- 0.19281 0.19444 0.20136 0.21441 0.22161 Eigenvalues --- 0.29480 0.29899 0.30774 0.32124 0.33071 Eigenvalues --- 0.33180 0.33572 0.34350 0.34482 0.34953 Eigenvalues --- 0.34986 0.35102 0.35544 0.38634 0.42768 Eigenvalues --- 0.43527 0.47006 0.50264 0.51486 0.71507 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.60346 0.56864 -0.23767 0.22249 -0.21873 D41 A34 R14 A32 R15 1 0.20354 0.16210 0.15565 0.14783 0.10967 RFO step: Lambda0=4.610730143D-04 Lambda=-1.58800841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.26114730 RMS(Int)= 0.03724342 Iteration 2 RMS(Cart)= 0.16969308 RMS(Int)= 0.01164136 Iteration 3 RMS(Cart)= 0.01818059 RMS(Int)= 0.00554853 Iteration 4 RMS(Cart)= 0.00024864 RMS(Int)= 0.00554802 Iteration 5 RMS(Cart)= 0.00000400 RMS(Int)= 0.00554802 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00554802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85335 0.00013 0.00000 0.00108 0.00108 2.85443 R2 2.06391 0.00001 0.00000 0.00050 0.00050 2.06441 R3 2.07124 -0.00013 0.00000 -0.00126 -0.00126 2.06997 R4 2.06491 0.00019 0.00000 0.00136 0.00136 2.06627 R5 2.64187 0.00050 0.00000 -0.00086 -0.00091 2.64095 R6 2.64517 -0.00063 0.00000 0.00030 0.00022 2.64539 R7 2.62635 0.00061 0.00000 0.00593 0.00595 2.63230 R8 2.05332 0.00006 0.00000 0.00042 0.00042 2.05374 R9 2.67899 0.00044 0.00000 0.00217 0.00225 2.68123 R10 2.05129 -0.00022 0.00000 -0.00028 -0.00028 2.05101 R11 2.48658 -0.00088 0.00000 -0.00315 -0.00315 2.48343 R12 2.67888 -0.00032 0.00000 0.00487 0.00493 2.68381 R13 4.06644 -0.00215 0.00000 0.08543 0.08186 4.14830 R14 4.42000 -0.00128 0.00000 0.01716 0.01431 4.43431 R15 4.33805 0.00040 0.00000 0.00911 0.00736 4.34541 R16 2.62784 -0.00039 0.00000 -0.00433 -0.00435 2.62349 R17 2.05061 0.00014 0.00000 0.00027 0.00027 2.05088 R18 2.05378 -0.00003 0.00000 0.00028 0.00028 2.05406 R19 2.04142 -0.00380 0.00000 -0.00953 0.00206 2.04348 R20 2.03550 -0.00270 0.00000 -0.00782 -0.00224 2.03326 R21 2.87784 -0.00122 0.00000 -0.01384 -0.01384 2.86400 R22 4.35736 0.00165 0.00000 -0.11875 -0.11875 4.23860 R23 2.38122 -0.00156 0.00000 -0.00821 -0.00821 2.37301 R24 2.37430 -0.00115 0.00000 0.00509 0.00509 2.37939 A1 1.94224 0.00005 0.00000 -0.00020 -0.00023 1.94201 A2 1.94813 0.00027 0.00000 0.01031 0.01030 1.95844 A3 1.94981 -0.00023 0.00000 -0.00800 -0.00801 1.94180 A4 1.86918 0.00001 0.00000 0.00220 0.00217 1.87135 A5 1.88347 -0.00007 0.00000 -0.00466 -0.00469 1.87878 A6 1.86692 -0.00003 0.00000 0.00034 0.00036 1.86727 A7 2.11848 0.00081 0.00000 0.00804 0.00808 2.12657 A8 2.12218 -0.00060 0.00000 -0.00456 -0.00452 2.11767 A9 2.04209 -0.00022 0.00000 -0.00290 -0.00318 2.03890 A10 2.12560 0.00011 0.00000 0.00568 0.00546 2.13106 A11 2.08058 -0.00017 0.00000 -0.00275 -0.00281 2.07777 A12 2.07692 0.00007 0.00000 -0.00260 -0.00265 2.07427 A13 2.12458 -0.00022 0.00000 -0.00129 -0.00178 2.12280 A14 2.09632 -0.00011 0.00000 -0.00674 -0.00726 2.08906 A15 2.06164 0.00036 0.00000 0.01002 0.00950 2.07114 A16 2.12040 0.00383 0.00000 0.03324 0.03233 2.15273 A17 2.02437 -0.00041 0.00000 -0.00648 -0.00720 2.01717 A18 2.13808 -0.00341 0.00000 -0.02493 -0.02573 2.11235 A19 1.99887 -0.00132 0.00000 -0.15511 -0.15211 1.84675 A20 2.15285 -0.00170 0.00000 0.04470 0.02037 2.17321 A21 1.51487 -0.00064 0.00000 -0.16122 -0.13069 1.38418 A22 0.82456 -0.00110 0.00000 -0.00402 -0.00004 0.82452 A23 2.12005 0.00067 0.00000 0.00945 0.00919 2.12924 A24 2.06824 -0.00047 0.00000 -0.00854 -0.00876 2.05948 A25 2.09483 -0.00020 0.00000 -0.00047 -0.00068 2.09415 A26 2.12881 0.00009 0.00000 -0.00165 -0.00196 2.12685 A27 2.07864 0.00002 0.00000 0.00139 0.00134 2.07998 A28 2.07573 -0.00011 0.00000 0.00039 0.00034 2.07607 A29 1.60110 -0.00185 0.00000 -0.00877 -0.00771 1.59339 A30 2.07438 0.00077 0.00000 0.00914 0.00854 2.08292 A31 2.05536 0.00248 0.00000 0.02807 0.03327 2.08863 A32 1.59614 -0.00188 0.00000 0.00465 0.00445 1.60059 A33 2.13996 -0.00306 0.00000 -0.04982 -0.05765 2.08232 A34 1.55008 0.00030 0.00000 0.03647 0.03859 1.58868 A35 1.71852 0.00048 0.00000 0.02991 0.02987 1.74838 A36 1.99928 0.00467 0.00000 0.02962 0.02962 2.02891 A37 2.06093 -0.00444 0.00000 -0.02481 -0.02481 2.03612 A38 2.22296 -0.00022 0.00000 -0.00482 -0.00482 2.21814 A39 3.31961 -0.00137 0.00000 0.02115 0.02216 3.34177 A40 3.18553 -0.00108 0.00000 -0.01035 -0.01061 3.17492 D1 -0.40816 -0.00009 0.00000 -0.01389 -0.01391 -0.42208 D2 2.76593 -0.00023 0.00000 -0.03569 -0.03567 2.73026 D3 1.67903 0.00014 0.00000 -0.00430 -0.00430 1.67472 D4 -1.43006 -0.00001 0.00000 -0.02610 -0.02606 -1.45612 D5 -2.51470 0.00013 0.00000 -0.00228 -0.00232 -2.51702 D6 0.65940 -0.00002 0.00000 -0.02408 -0.02408 0.63532 D7 -3.09377 -0.00032 0.00000 -0.05097 -0.05116 3.13825 D8 0.03371 0.00001 0.00000 -0.02324 -0.02332 0.01040 D9 0.01675 -0.00019 0.00000 -0.03017 -0.03037 -0.01363 D10 -3.13895 0.00014 0.00000 -0.00244 -0.00253 -3.14148 D11 3.08912 0.00066 0.00000 0.06278 0.06257 -3.13149 D12 -0.04777 0.00022 0.00000 0.03172 0.03173 -0.01604 D13 -0.02133 0.00050 0.00000 0.04169 0.04166 0.02033 D14 3.12497 0.00007 0.00000 0.01064 0.01081 3.13578 D15 0.01564 -0.00032 0.00000 -0.02449 -0.02444 -0.00880 D16 3.11777 0.00051 0.00000 0.03627 0.03626 -3.12915 D17 -3.11188 -0.00065 0.00000 -0.05216 -0.05222 3.11909 D18 -0.00975 0.00018 0.00000 0.00859 0.00847 -0.00127 D19 3.07225 0.00112 0.00000 0.13814 0.13918 -3.07175 D20 -0.04182 0.00053 0.00000 0.06566 0.06551 0.02369 D21 -0.03063 0.00031 0.00000 0.07891 0.07945 0.04882 D22 3.13847 -0.00028 0.00000 0.00643 0.00578 -3.13893 D23 1.15577 -0.00114 0.00000 -0.17580 -0.19096 0.96481 D24 0.63532 0.00011 0.00000 -0.07698 -0.05695 0.57837 D25 1.18857 -0.00060 0.00000 -0.35266 -0.35796 0.83061 D26 -2.01515 -0.00044 0.00000 -0.09818 -0.11305 -2.12820 D27 -2.53560 0.00080 0.00000 0.00064 0.02096 -2.51464 D28 -1.98235 0.00009 0.00000 -0.27503 -0.28005 -2.26240 D29 0.03722 -0.00020 0.00000 -0.05399 -0.05431 -0.01709 D30 -3.11703 -0.00004 0.00000 -0.01425 -0.01477 -3.13179 D31 -3.07656 -0.00093 0.00000 -0.12828 -0.12712 3.07951 D32 0.05239 -0.00076 0.00000 -0.08854 -0.08758 -0.03519 D33 2.21056 -0.00170 0.00000 -0.42735 -0.41384 1.79672 D34 -0.00636 -0.00031 0.00000 0.00120 0.00151 -0.00485 D35 3.13054 0.00012 0.00000 0.03221 0.03228 -3.12036 D36 -3.13511 -0.00047 0.00000 -0.03908 -0.03875 3.10933 D37 0.00179 -0.00004 0.00000 -0.00807 -0.00797 -0.00618 D38 1.55954 -0.00084 0.00000 0.06151 0.06012 1.61966 D39 -1.58769 0.00001 0.00000 0.06121 0.05983 -1.52787 D40 0.05230 -0.00115 0.00000 0.09931 0.10074 0.15304 D41 -3.09493 -0.00029 0.00000 0.09902 0.10045 -2.99449 D42 3.01599 0.00016 0.00000 0.01817 0.01925 3.03524 D43 -0.13124 0.00102 0.00000 0.01787 0.01895 -0.11229 D44 -1.62600 0.00024 0.00000 0.07186 0.07073 -1.55526 D45 1.50996 0.00109 0.00000 0.07156 0.07044 1.58039 Item Value Threshold Converged? Maximum Force 0.004673 0.000002 NO RMS Force 0.001199 0.000001 NO Maximum Displacement 2.055677 0.000006 NO RMS Displacement 0.419980 0.000004 NO Predicted change in Energy=-5.445808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081697 0.352288 0.210180 2 6 0 0.000080 0.085081 1.694608 3 6 0 1.225419 -0.042747 2.354381 4 6 0 1.307118 -0.285260 3.723624 5 6 0 0.144915 -0.405833 4.528529 6 8 0 0.182536 -0.558390 5.833276 7 6 0 -1.092111 -0.292978 3.840033 8 6 0 -1.154465 -0.058966 2.473028 9 1 0 -2.128135 0.038577 1.999808 10 1 0 -2.006556 -0.369928 4.419430 11 1 0 2.279845 -0.366145 4.198221 12 1 0 2.144954 0.062577 1.784746 13 1 0 0.827278 0.834894 -0.156259 14 1 0 -0.216728 -0.567422 -0.369269 15 1 0 -0.924104 1.007079 -0.028931 16 6 0 1.363398 1.126421 6.598663 17 1 0 1.815116 0.377753 7.234901 18 1 0 1.656252 1.186281 5.565061 19 6 0 0.108624 1.842322 7.056879 20 8 0 -0.244761 1.638481 8.244507 21 8 0 -0.461759 2.580140 6.210903 22 17 0 2.915007 2.642816 7.167854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510501 0.000000 3 C 2.542086 1.397533 0.000000 4 C 3.831392 2.441805 1.392951 0.000000 5 C 4.390243 2.879772 2.454840 1.418847 0.000000 6 O 5.702487 4.192365 3.668270 2.406225 1.314174 7 C 3.822713 2.436937 2.764186 2.402064 1.420210 8 C 2.537802 1.399879 2.382894 2.770305 2.456377 9 H 2.736620 2.150490 3.373227 3.857120 3.429094 10 H 4.684491 3.414421 3.849303 3.386997 2.154534 11 H 4.690149 3.415994 2.148521 1.085348 2.160696 12 H 2.742474 2.146885 1.086794 2.140609 3.427523 13 H 1.092439 2.161524 2.689254 4.066754 4.894105 14 H 1.095382 2.175397 3.126234 4.376470 4.913789 15 H 1.093423 2.162124 3.376797 4.553039 4.889741 16 C 6.595475 5.195458 4.404534 3.203414 2.849203 17 H 7.276349 5.837368 4.933967 3.609254 3.275367 18 H 5.691288 4.351546 3.464764 2.382901 2.427625 19 C 7.009544 5.643902 5.187890 4.132020 3.383500 20 O 8.138261 6.736036 6.299328 5.152426 4.259056 21 O 6.412210 5.180303 4.959724 4.186406 3.480584 22 Cl 7.914289 6.707848 5.765108 4.798088 4.892208 6 7 8 9 10 6 O 0.000000 7 C 2.380796 0.000000 8 C 3.650789 1.388291 0.000000 9 H 4.515645 2.137686 1.086962 0.000000 10 H 2.612777 1.085279 2.147379 2.456873 0.000000 11 H 2.666284 3.391716 3.855532 4.942378 4.292107 12 H 4.541727 3.850872 3.372635 4.278564 4.935955 13 H 6.183160 4.574550 3.411663 3.743957 5.515355 14 H 6.215389 4.308113 3.035874 3.103746 5.116065 15 H 6.167724 4.085004 2.729344 2.550190 4.780770 16 C 2.195186 3.956546 4.976509 5.875685 4.283072 17 H 2.346536 4.519622 5.628905 6.562810 4.805318 18 H 2.299490 3.566150 4.360210 5.324456 4.141306 19 C 2.695568 4.043435 5.120740 5.816404 4.040319 20 O 3.289812 4.883434 6.084312 6.715881 4.665710 21 O 3.226157 3.777985 4.627789 5.193233 3.781359 22 Cl 4.415338 5.979153 6.775072 7.676199 6.391576 11 12 13 14 15 11 H 0.000000 12 H 2.454966 0.000000 13 H 4.744886 2.469867 0.000000 14 H 5.209160 3.257947 1.761196 0.000000 15 H 5.479037 3.687902 1.764425 1.759337 0.000000 16 C 2.971490 4.991632 6.782433 7.342886 7.012269 17 H 3.160820 5.469216 7.470881 7.927493 7.788622 18 H 2.160358 3.973955 5.791733 6.465276 6.163043 19 C 4.214672 5.925329 7.318521 7.814115 7.209221 20 O 5.173451 7.065602 8.506932 8.891790 8.325260 21 O 4.499764 5.720484 6.726682 7.298346 6.451652 22 Cl 4.275044 6.019008 7.827504 8.770496 8.319141 16 17 18 19 20 16 C 0.000000 17 H 1.081366 0.000000 18 H 1.075956 1.862075 0.000000 19 C 1.515565 2.255831 2.247458 0.000000 20 O 2.357368 2.617601 3.316288 1.255744 0.000000 21 O 2.365344 3.329150 2.616471 1.259121 2.251523 22 Cl 2.242971 2.518882 2.504976 2.920427 3.485972 21 22 21 O 0.000000 22 Cl 3.510303 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 -4.537128 0.876246 0.899094 2 6 0 -3.263427 0.371745 0.262874 3 6 0 -2.401398 1.221443 -0.435708 4 6 0 -1.223602 0.762746 -1.021120 5 6 0 -0.828082 -0.596838 -0.930450 6 8 0 0.310932 -1.050829 -1.403308 7 6 0 -1.724174 -1.450924 -0.234353 8 6 0 -2.897981 -0.977602 0.336169 9 1 0 -3.538108 -1.671394 0.875033 10 1 0 -1.455685 -2.497618 -0.133476 11 1 0 -0.576778 1.459348 -1.544900 12 1 0 -2.650080 2.276426 -0.515016 13 1 0 -4.475633 1.945307 1.115309 14 1 0 -5.409864 0.725429 0.254541 15 1 0 -4.741974 0.358948 1.840378 16 6 0 1.876285 0.172538 -0.469561 17 1 0 2.310484 0.175883 -1.459921 18 1 0 1.034293 0.809072 -0.260867 19 6 0 2.220132 -0.943398 0.496561 20 8 0 3.137237 -1.723632 0.140128 21 8 0 1.562439 -0.984484 1.569472 22 17 0 3.299690 1.757320 0.232797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1908623 0.3341742 0.3001607 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 822.1200245921 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.07D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998872 0.041457 0.013274 0.018986 Ang= 5.44 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. Inv3: Mode=1 IEnd= 11678187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1509 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1564 89. Error on total polarization charges = 0.03064 SCF Done: E(RB3LYP) = -1034.73421413 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0034 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 0.11648000D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 2.96D+02 1.02D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.03D+01 1.14D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.42D-01 1.47D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.11D-03 1.19D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.10D-05 5.72D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 7.92D-08 2.62D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.71D-10 1.02D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.37D-13 4.07D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 6.51D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 242.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116022 0.000358478 0.000141455 2 6 0.000375535 -0.000537963 -0.000160920 3 6 -0.000080544 0.000153479 0.000104324 4 6 -0.000196905 -0.001549973 -0.001031983 5 6 -0.005230981 0.001093778 0.001262161 6 8 0.003953288 0.000743002 -0.004086700 7 6 0.000162342 -0.000761578 -0.000777965 8 6 -0.000038908 0.000077055 0.000447904 9 1 -0.000001588 -0.000195349 -0.000058802 10 1 -0.000001056 -0.000065038 0.000099660 11 1 0.000042038 -0.000866288 -0.000834340 12 1 0.000091983 -0.000152133 0.000068363 13 1 0.000054814 -0.000219155 -0.000057008 14 1 0.000011083 -0.000330391 -0.000051179 15 1 0.000122987 -0.000240019 -0.000097041 16 6 0.004913170 -0.002825984 0.000780378 17 1 -0.002338558 0.003574084 -0.003321270 18 1 0.000302925 0.000462221 0.003811917 19 6 -0.001622675 0.002752826 -0.001500382 20 8 -0.002128997 -0.001378621 0.003386529 21 8 0.001672572 -0.000558174 0.001435902 22 17 -0.000178546 0.000465743 0.000438998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005230981 RMS 0.001666191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008927088 RMS 0.001790747 Search for a saddle point. Step number 33 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02404 -0.00476 -0.00001 0.00157 0.00601 Eigenvalues --- 0.01203 0.01373 0.01480 0.01713 0.01815 Eigenvalues --- 0.01897 0.02060 0.02178 0.02437 0.02716 Eigenvalues --- 0.02744 0.03939 0.04524 0.05722 0.05797 Eigenvalues --- 0.06154 0.06319 0.06998 0.08201 0.08625 Eigenvalues --- 0.10552 0.10918 0.11193 0.11757 0.11838 Eigenvalues --- 0.12572 0.13734 0.14552 0.17754 0.18670 Eigenvalues --- 0.19252 0.19619 0.21041 0.22163 0.22183 Eigenvalues --- 0.29775 0.30358 0.31312 0.32176 0.33006 Eigenvalues --- 0.33348 0.33597 0.34271 0.34441 0.34911 Eigenvalues --- 0.35146 0.35259 0.35555 0.38494 0.42803 Eigenvalues --- 0.43612 0.47173 0.50683 0.52151 0.72144 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.60782 0.56670 -0.22774 0.22764 -0.20399 D41 A32 A34 R14 R15 1 0.20389 0.16655 0.15502 0.14652 0.10080 RFO step: Lambda0=2.131015884D-06 Lambda=-7.13845382D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.25683378 RMS(Int)= 0.04346542 Iteration 2 RMS(Cart)= 0.17299737 RMS(Int)= 0.01686166 Iteration 3 RMS(Cart)= 0.03586069 RMS(Int)= 0.01086206 Iteration 4 RMS(Cart)= 0.00195248 RMS(Int)= 0.01084634 Iteration 5 RMS(Cart)= 0.00009680 RMS(Int)= 0.01084632 Iteration 6 RMS(Cart)= 0.00000703 RMS(Int)= 0.01084632 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.01084632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85443 -0.00004 0.00000 -0.00128 -0.00128 2.85315 R2 2.06441 -0.00004 0.00000 -0.00073 -0.00073 2.06368 R3 2.06997 0.00031 0.00000 0.00194 0.00194 2.07191 R4 2.06627 -0.00022 0.00000 -0.00126 -0.00126 2.06501 R5 2.64095 -0.00074 0.00000 0.00156 0.00151 2.64246 R6 2.64539 0.00034 0.00000 -0.00129 -0.00131 2.64408 R7 2.63230 -0.00068 0.00000 -0.00470 -0.00473 2.62756 R8 2.05374 0.00002 0.00000 -0.00010 -0.00010 2.05364 R9 2.68123 0.00082 0.00000 0.00193 0.00196 2.68319 R10 2.05101 -0.00027 0.00000 -0.00038 -0.00038 2.05063 R11 2.48343 0.00065 0.00000 -0.00930 -0.00930 2.47413 R12 2.68381 0.00017 0.00000 -0.00135 -0.00131 2.68250 R13 4.14830 0.00227 0.00000 -0.05110 -0.05912 4.08918 R14 4.43431 -0.00057 0.00000 -0.02752 -0.03408 4.40023 R15 4.34541 0.00165 0.00000 0.04121 0.03793 4.38334 R16 2.62349 0.00009 0.00000 0.00268 0.00271 2.62620 R17 2.05088 0.00007 0.00000 0.00077 0.00077 2.05165 R18 2.05406 0.00002 0.00000 -0.00006 -0.00006 2.05400 R19 2.04348 -0.00600 0.00000 -0.01796 0.00637 2.04986 R20 2.03326 -0.00152 0.00000 0.00089 0.01369 2.04695 R21 2.86400 0.00309 0.00000 0.00989 0.00989 2.87389 R22 4.23860 0.00031 0.00000 -0.05246 -0.05246 4.18614 R23 2.37301 0.00401 0.00000 0.00809 0.00809 2.38110 R24 2.37939 -0.00204 0.00000 -0.00752 -0.00752 2.37188 A1 1.94201 0.00006 0.00000 0.00308 0.00304 1.94505 A2 1.95844 -0.00034 0.00000 -0.01228 -0.01228 1.94616 A3 1.94180 0.00029 0.00000 0.00788 0.00786 1.94966 A4 1.87135 -0.00004 0.00000 -0.00256 -0.00258 1.86877 A5 1.87878 0.00005 0.00000 0.00538 0.00532 1.88411 A6 1.86727 -0.00003 0.00000 -0.00135 -0.00134 1.86593 A7 2.12657 -0.00043 0.00000 -0.00348 -0.00340 2.12317 A8 2.11767 0.00058 0.00000 0.00167 0.00175 2.11941 A9 2.03890 -0.00016 0.00000 0.00158 0.00113 2.04003 A10 2.13106 0.00005 0.00000 -0.00229 -0.00282 2.12825 A11 2.07777 0.00011 0.00000 0.00107 0.00108 2.07886 A12 2.07427 -0.00016 0.00000 0.00162 0.00164 2.07591 A13 2.12280 0.00070 0.00000 0.00257 0.00174 2.12454 A14 2.08906 -0.00096 0.00000 0.00709 0.00666 2.09572 A15 2.07114 0.00028 0.00000 -0.00853 -0.00896 2.06218 A16 2.15273 0.00035 0.00000 -0.02393 -0.02477 2.12796 A17 2.01717 -0.00090 0.00000 0.00212 0.00091 2.01808 A18 2.11235 0.00064 0.00000 0.02515 0.02423 2.13657 A19 1.84675 0.00880 0.00000 0.11531 0.11561 1.96236 A20 2.17321 0.00586 0.00000 -0.09192 -0.12743 2.04579 A21 1.38418 0.00893 0.00000 0.05026 0.10602 1.49020 A22 0.82452 -0.00200 0.00000 -0.01159 -0.00102 0.82350 A23 2.12924 0.00016 0.00000 -0.00355 -0.00434 2.12490 A24 2.05948 -0.00018 0.00000 0.00351 0.00307 2.06255 A25 2.09415 0.00003 0.00000 0.00149 0.00103 2.09519 A26 2.12685 0.00016 0.00000 0.00193 0.00143 2.12828 A27 2.07998 -0.00009 0.00000 0.00025 0.00017 2.08015 A28 2.07607 -0.00005 0.00000 -0.00131 -0.00138 2.07468 A29 1.59339 0.00027 0.00000 -0.09799 -0.09441 1.49898 A30 2.08292 -0.00113 0.00000 -0.02704 -0.01994 2.06297 A31 2.08863 0.00006 0.00000 -0.00488 -0.00902 2.07961 A32 1.60059 0.00009 0.00000 0.00745 0.01017 1.61076 A33 2.08232 0.00113 0.00000 0.02221 0.01754 2.09986 A34 1.58868 0.00067 0.00000 0.02121 0.02287 1.61154 A35 1.74838 -0.00107 0.00000 0.00687 0.00619 1.75458 A36 2.02891 0.00091 0.00000 0.00230 0.00220 2.03111 A37 2.03612 -0.00087 0.00000 -0.00468 -0.00477 2.03135 A38 2.21814 -0.00004 0.00000 0.00252 0.00243 2.22058 A39 3.34177 -0.00080 0.00000 -0.09112 -0.08821 3.25356 A40 3.17492 -0.00061 0.00000 -0.02927 -0.03012 3.14480 D1 -0.42208 0.00005 0.00000 0.00454 0.00454 -0.41753 D2 2.73026 0.00037 0.00000 0.03134 0.03137 2.76163 D3 1.67472 -0.00019 0.00000 -0.00503 -0.00503 1.66970 D4 -1.45612 0.00013 0.00000 0.02177 0.02180 -1.43433 D5 -2.51702 -0.00025 0.00000 -0.00967 -0.00971 -2.52673 D6 0.63532 0.00006 0.00000 0.01713 0.01711 0.65243 D7 3.13825 0.00063 0.00000 0.07156 0.07142 -3.07352 D8 0.01040 -0.00004 0.00000 0.03736 0.03736 0.04775 D9 -0.01363 0.00033 0.00000 0.04591 0.04576 0.03214 D10 -3.14148 -0.00034 0.00000 0.01171 0.01170 -3.12978 D11 -3.13149 -0.00069 0.00000 -0.07842 -0.07857 3.07312 D12 -0.01604 -0.00007 0.00000 -0.03926 -0.03921 -0.05525 D13 0.02033 -0.00039 0.00000 -0.05288 -0.05294 -0.03261 D14 3.13578 0.00023 0.00000 -0.01372 -0.01358 3.12220 D15 -0.00880 -0.00015 0.00000 0.02601 0.02616 0.01736 D16 -3.12915 -0.00126 0.00000 -0.03745 -0.03737 3.11666 D17 3.11909 0.00052 0.00000 0.06014 0.06016 -3.10394 D18 -0.00127 -0.00059 0.00000 -0.00332 -0.00337 -0.00464 D19 -3.07175 -0.00219 0.00000 -0.17027 -0.16916 3.04228 D20 0.02369 -0.00000 0.00000 -0.08732 -0.08747 -0.06378 D21 0.04882 -0.00111 0.00000 -0.10726 -0.10662 -0.05781 D22 -3.13893 0.00108 0.00000 -0.02431 -0.02493 3.11933 D23 0.96481 0.00231 0.00000 0.03735 0.00945 0.97426 D24 0.57837 0.00012 0.00000 -0.17808 -0.12885 0.44952 D25 0.83061 0.00393 0.00000 0.26992 0.24846 1.07907 D26 -2.12820 0.00005 0.00000 -0.04928 -0.07709 -2.20529 D27 -2.51464 -0.00214 0.00000 -0.26472 -0.21539 -2.73004 D28 -2.26240 0.00167 0.00000 0.18328 0.16191 -2.10048 D29 -0.01709 -0.00005 0.00000 0.08066 0.08041 0.06332 D30 -3.13179 -0.00058 0.00000 0.01813 0.01773 -3.11407 D31 3.07951 0.00208 0.00000 0.16013 0.16114 -3.04254 D32 -0.03519 0.00155 0.00000 0.09760 0.09845 0.06326 D33 1.79672 0.00382 0.00000 0.54198 0.54261 2.33933 D34 -0.00485 0.00026 0.00000 -0.01178 -0.01157 -0.01642 D35 -3.12036 -0.00035 0.00000 -0.05088 -0.05083 3.11199 D36 3.10933 0.00080 0.00000 0.05199 0.05229 -3.12157 D37 -0.00618 0.00018 0.00000 0.01289 0.01303 0.00685 D38 1.61966 -0.00086 0.00000 -0.02980 -0.03060 1.58905 D39 -1.52787 -0.00072 0.00000 -0.00656 -0.00737 -1.53524 D40 0.15304 -0.00077 0.00000 0.01111 0.01279 0.16583 D41 -2.99449 -0.00064 0.00000 0.03435 0.03603 -2.95846 D42 3.03524 -0.00070 0.00000 -0.03500 -0.03592 2.99932 D43 -0.11229 -0.00056 0.00000 -0.01176 -0.01268 -0.12497 D44 -1.55526 -0.00025 0.00000 -0.00053 -0.00048 -1.55575 D45 1.58039 -0.00012 0.00000 0.02271 0.02275 1.60315 Item Value Threshold Converged? Maximum Force 0.008927 0.000002 NO RMS Force 0.001791 0.000001 NO Maximum Displacement 2.088217 0.000006 NO RMS Displacement 0.445554 0.000004 NO Predicted change in Energy=-5.725556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022531 -0.033966 0.027819 2 6 0 0.010505 0.032549 1.535814 3 6 0 1.211120 -0.050775 2.247788 4 6 0 1.242222 -0.070254 3.637751 5 6 0 0.052719 -0.027398 4.411906 6 8 0 0.069654 -0.155414 5.714777 7 6 0 -1.153156 0.117489 3.677122 8 6 0 -1.165025 0.136012 2.287573 9 1 0 -2.118070 0.221364 1.771982 10 1 0 -2.085591 0.181197 4.229590 11 1 0 2.189663 -0.158953 4.159319 12 1 0 2.146942 -0.121129 1.699801 13 1 0 0.933011 0.268008 -0.406149 14 1 0 -0.229271 -1.051184 -0.325221 15 1 0 -0.800269 0.611105 -0.388262 16 6 0 1.360922 1.294421 6.670322 17 1 0 2.027632 0.451796 6.819103 18 1 0 1.353635 1.776307 5.700245 19 6 0 0.213203 1.511966 7.644096 20 8 0 0.215977 0.796602 8.681358 21 8 0 -0.641678 2.370380 7.315940 22 17 0 2.848610 2.726920 7.471499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509823 0.000000 3 C 2.539772 1.398330 0.000000 4 C 3.825249 2.438409 1.390447 0.000000 5 C 4.384738 2.877027 2.454760 1.419884 0.000000 6 O 5.689002 4.183607 3.651562 2.386673 1.309255 7 C 3.823437 2.438550 2.767871 2.403047 1.419519 8 C 2.537849 1.399185 2.383808 2.767737 2.454057 9 H 2.738353 2.149944 3.374012 3.854569 3.426866 10 H 4.685872 3.416452 3.853525 3.389372 2.156182 11 H 4.688147 3.415872 2.150163 1.085147 2.155838 12 H 2.740390 2.148225 1.086740 2.139336 3.427838 13 H 1.092052 2.162793 2.687443 4.069786 4.906713 14 H 1.096407 2.166892 3.113827 4.339662 4.854692 15 H 1.092757 2.166599 3.381203 4.565611 4.917000 16 C 6.913856 5.457025 4.625019 3.327599 2.925584 17 H 7.110603 5.670777 4.670780 3.318192 3.150318 18 H 6.111247 4.710326 3.908707 2.770574 2.570126 19 C 7.775163 6.288153 5.705974 4.428668 3.583636 20 O 8.696578 7.189214 6.564996 5.219443 4.351304 21 O 7.699412 6.269024 5.914475 4.799463 3.829483 22 Cl 8.442413 7.109630 6.138739 5.010218 4.976382 6 7 8 9 10 6 O 0.000000 7 C 2.392024 0.000000 8 C 3.654462 1.389723 0.000000 9 H 4.524791 2.138086 1.086928 0.000000 10 H 2.638971 1.085686 2.149631 2.458152 0.000000 11 H 2.629430 3.388713 3.852840 4.939695 4.289340 12 H 4.520657 3.854528 3.373533 4.279350 4.940200 13 H 6.195999 4.587793 3.416916 3.749069 5.532591 14 H 6.113374 4.270611 3.018570 3.095998 5.070601 15 H 6.212199 4.110418 2.742053 2.560302 4.812633 16 C 2.163900 4.082279 5.189490 6.103161 4.367481 17 H 2.328501 4.483438 5.552255 6.535547 4.867998 18 H 2.319561 3.623355 4.547587 5.468257 4.066384 19 C 2.554023 4.421355 5.699570 6.448427 4.325997 20 O 3.119030 5.232408 6.574499 7.315611 5.049176 21 O 3.073980 4.310234 5.527275 6.126457 4.050057 22 Cl 4.372244 6.100865 7.049480 7.964309 6.429387 11 12 13 14 15 11 H 0.000000 12 H 2.460181 0.000000 13 H 4.754468 2.461723 0.000000 14 H 5.172854 3.257622 1.760032 0.000000 15 H 5.496652 3.685408 1.767002 1.758755 0.000000 16 C 3.017324 5.227590 7.163314 7.547728 7.413588 17 H 2.733810 5.152643 7.310009 7.641592 7.743934 18 H 2.611249 4.498128 6.303961 6.841530 6.562539 19 C 4.340741 6.460727 8.177530 8.383051 8.146009 20 O 5.025670 7.301575 9.131064 9.204946 9.128263 21 O 4.937436 6.747225 8.156609 8.382394 7.904109 22 Cl 4.442185 6.474274 8.471901 9.194361 8.920025 16 17 18 19 20 16 C 0.000000 17 H 1.084738 0.000000 18 H 1.083198 1.860227 0.000000 19 C 1.520796 2.257593 2.269145 0.000000 20 O 2.367063 2.620874 3.337832 1.260026 0.000000 21 O 2.363243 3.324610 2.635274 1.255142 2.253157 22 Cl 2.215210 2.505158 2.505187 2.907108 3.481471 21 22 21 O 0.000000 22 Cl 3.511899 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 -4.986992 0.708293 0.459356 2 6 0 -3.560483 0.301747 0.177650 3 6 0 -2.662281 1.166867 -0.454906 4 6 0 -1.371682 0.771684 -0.788861 5 6 0 -0.900769 -0.541390 -0.524008 6 8 0 0.273144 -0.951626 -0.933620 7 6 0 -1.802694 -1.388421 0.171768 8 6 0 -3.088990 -0.975970 0.498355 9 1 0 -3.750184 -1.672624 1.007187 10 1 0 -1.474917 -2.393495 0.418958 11 1 0 -0.707180 1.460525 -1.300212 12 1 0 -2.987168 2.171967 -0.710303 13 1 0 -5.089329 1.794178 0.513738 14 1 0 -5.666997 0.359875 -0.326969 15 1 0 -5.348457 0.288348 1.401219 16 6 0 1.880185 0.322871 -0.244025 17 1 0 1.909677 0.669994 -1.271299 18 1 0 1.124030 0.733952 0.413668 19 6 0 2.598212 -0.966471 0.123202 20 8 0 3.345207 -1.462777 -0.761866 21 8 0 2.365873 -1.428054 1.267029 22 17 0 3.381747 1.819510 0.398263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3288523 0.2952238 0.2621394 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 809.2748605279 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998984 -0.040967 -0.010029 -0.015886 Ang= -5.17 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. Inv3: Mode=1 IEnd= 11808768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1677 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1731 239. Error on total polarization charges = 0.03122 SCF Done: E(RB3LYP) = -1034.73544755 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0034 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 0.13805687D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.08D+02 1.04D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.81D+01 1.15D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.97D-01 1.61D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.26D-03 1.21D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.55D-05 6.98D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.40D-08 3.47D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 9.59D-11 9.64D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.80D-13 7.31D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 4.15D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 244.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066035 -0.000331223 0.000013480 2 6 -0.000060763 0.000823839 -0.000268007 3 6 0.000103991 -0.000194750 0.000229175 4 6 -0.000249596 -0.000417499 -0.001138243 5 6 0.002391354 -0.003657579 -0.001067173 6 8 -0.002311573 -0.000497065 -0.002040515 7 6 -0.000768963 -0.000132207 0.001146597 8 6 0.000079296 -0.000678708 0.000215425 9 1 0.000011428 0.000044434 -0.000056896 10 1 -0.000004867 0.000065329 -0.000039757 11 1 0.000178402 -0.000223958 -0.000659562 12 1 0.000123875 0.000288503 -0.000085661 13 1 0.000088275 0.000278813 -0.000077456 14 1 0.000057091 0.000277047 -0.000233156 15 1 -0.000027544 0.000267752 -0.000068158 16 6 0.005181226 -0.004673635 -0.003122830 17 1 -0.004697971 0.006219777 -0.001120208 18 1 -0.000407707 -0.002102856 0.006008760 19 6 -0.000416596 -0.002170394 0.001304918 20 8 0.000476616 0.001860935 -0.001183444 21 8 -0.000259340 0.003538654 0.001557595 22 17 0.000579401 0.001414790 0.000685116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219777 RMS 0.001852558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006457497 RMS 0.001571669 Search for a saddle point. Step number 34 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02220 -0.01047 0.00011 0.00214 0.00747 Eigenvalues --- 0.01328 0.01472 0.01533 0.01742 0.01855 Eigenvalues --- 0.02035 0.02050 0.02149 0.02428 0.02728 Eigenvalues --- 0.02782 0.03155 0.04706 0.05621 0.05690 Eigenvalues --- 0.05838 0.06567 0.07003 0.08014 0.08929 Eigenvalues --- 0.10537 0.11010 0.11735 0.11851 0.12552 Eigenvalues --- 0.12635 0.13645 0.14553 0.17647 0.18520 Eigenvalues --- 0.19272 0.19619 0.20723 0.21547 0.22104 Eigenvalues --- 0.29750 0.29855 0.30128 0.32026 0.33097 Eigenvalues --- 0.33412 0.33573 0.33830 0.34383 0.34438 Eigenvalues --- 0.34911 0.35094 0.35533 0.38496 0.42824 Eigenvalues --- 0.43534 0.47356 0.50307 0.52571 0.72006 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.60490 -0.54929 -0.24707 0.24214 -0.21946 D42 A34 A32 R14 R15 1 0.21453 -0.16396 -0.16230 -0.14082 -0.13359 RFO step: Lambda0=3.545354864D-05 Lambda=-1.04714118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.17468807 RMS(Int)= 0.04048819 Iteration 2 RMS(Cart)= 0.13855464 RMS(Int)= 0.01617233 Iteration 3 RMS(Cart)= 0.05068205 RMS(Int)= 0.01008820 Iteration 4 RMS(Cart)= 0.00279930 RMS(Int)= 0.01002667 Iteration 5 RMS(Cart)= 0.00012344 RMS(Int)= 0.01002663 Iteration 6 RMS(Cart)= 0.00000781 RMS(Int)= 0.01002663 Iteration 7 RMS(Cart)= 0.00000050 RMS(Int)= 0.01002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85315 0.00034 0.00000 0.00057 0.00057 2.85372 R2 2.06368 0.00019 0.00000 0.00062 0.00062 2.06430 R3 2.07191 -0.00019 0.00000 -0.00016 -0.00016 2.07175 R4 2.06501 0.00020 0.00000 0.00003 0.00003 2.06505 R5 2.64246 0.00013 0.00000 -0.00008 -0.00008 2.64238 R6 2.64408 0.00013 0.00000 0.00105 0.00105 2.64512 R7 2.62756 0.00010 0.00000 -0.00276 -0.00276 2.62481 R8 2.05364 0.00013 0.00000 0.00022 0.00022 2.05386 R9 2.68319 0.00118 0.00000 -0.00048 -0.00047 2.68272 R10 2.05063 -0.00014 0.00000 -0.00055 -0.00055 2.05008 R11 2.47413 0.00169 0.00000 0.00269 0.00269 2.47683 R12 2.68250 0.00016 0.00000 -0.00054 -0.00054 2.68197 R13 4.08918 0.00598 0.00000 0.03980 0.03241 4.12158 R14 4.40023 -0.00167 0.00000 0.00319 -0.00133 4.39889 R15 4.38334 -0.00054 0.00000 -0.01194 -0.01716 4.36617 R16 2.62620 0.00023 0.00000 0.00290 0.00289 2.62909 R17 2.05165 -0.00001 0.00000 0.00030 0.00030 2.05195 R18 2.05400 0.00002 0.00000 0.00005 0.00005 2.05405 R19 2.04986 -0.00646 0.00000 -0.02262 -0.00325 2.04661 R20 2.04695 -0.00521 0.00000 -0.01412 0.00225 2.04919 R21 2.87389 0.00169 0.00000 0.01463 0.01463 2.88852 R22 4.18614 0.00155 0.00000 0.07640 0.07640 4.26253 R23 2.38110 -0.00204 0.00000 -0.00385 -0.00385 2.37725 R24 2.37188 0.00220 0.00000 -0.00085 -0.00085 2.37102 A1 1.94505 -0.00013 0.00000 -0.00273 -0.00273 1.94232 A2 1.94616 0.00055 0.00000 0.00127 0.00126 1.94742 A3 1.94966 -0.00014 0.00000 0.00288 0.00287 1.95254 A4 1.86877 -0.00008 0.00000 -0.00126 -0.00126 1.86751 A5 1.88411 -0.00013 0.00000 -0.00082 -0.00082 1.88329 A6 1.86593 -0.00008 0.00000 0.00057 0.00057 1.86650 A7 2.12317 0.00004 0.00000 -0.00527 -0.00527 2.11789 A8 2.11941 0.00024 0.00000 0.00618 0.00618 2.12559 A9 2.04003 -0.00027 0.00000 -0.00103 -0.00104 2.03899 A10 2.12825 0.00017 0.00000 -0.00068 -0.00068 2.12756 A11 2.07886 -0.00011 0.00000 0.00126 0.00126 2.08011 A12 2.07591 -0.00006 0.00000 -0.00059 -0.00059 2.07532 A13 2.12454 0.00016 0.00000 0.00177 0.00177 2.12631 A14 2.09572 -0.00073 0.00000 -0.00350 -0.00351 2.09222 A15 2.06218 0.00059 0.00000 0.00149 0.00148 2.06366 A16 2.12796 0.00409 0.00000 -0.00375 -0.00378 2.12417 A17 2.01808 -0.00052 0.00000 0.00112 0.00110 2.01918 A18 2.13657 -0.00355 0.00000 0.00219 0.00215 2.13873 A19 1.96236 0.00099 0.00000 0.03543 0.01615 1.97851 A20 2.04579 0.00053 0.00000 -0.22394 -0.22754 1.81825 A21 1.49020 0.00252 0.00000 0.09332 0.13077 1.62098 A22 0.82350 -0.00211 0.00000 -0.00395 0.00694 0.83043 A23 2.12490 0.00019 0.00000 -0.00382 -0.00382 2.12108 A24 2.06255 -0.00005 0.00000 0.00264 0.00264 2.06519 A25 2.09519 -0.00012 0.00000 0.00111 0.00111 2.09629 A26 2.12828 0.00032 0.00000 0.00219 0.00218 2.13047 A27 2.08015 -0.00022 0.00000 -0.00184 -0.00184 2.07831 A28 2.07468 -0.00010 0.00000 -0.00033 -0.00033 2.07436 A29 1.49898 0.00640 0.00000 0.09939 0.10277 1.60175 A30 2.06297 0.00059 0.00000 0.01160 0.02051 2.08349 A31 2.07961 0.00114 0.00000 -0.01137 -0.02025 2.05937 A32 1.61076 0.00096 0.00000 -0.00945 -0.00668 1.60408 A33 2.09986 -0.00111 0.00000 0.01974 0.01649 2.11635 A34 1.61154 0.00086 0.00000 -0.01538 -0.01358 1.59796 A35 1.75458 -0.00375 0.00000 -0.03991 -0.04046 1.71411 A36 2.03111 -0.00051 0.00000 -0.01572 -0.01574 2.01537 A37 2.03135 0.00122 0.00000 0.01994 0.01992 2.05127 A38 2.22058 -0.00067 0.00000 -0.00404 -0.00406 2.21652 A39 3.25356 0.00265 0.00000 0.05948 0.06231 3.31587 A40 3.14480 -0.00003 0.00000 0.00670 0.00547 3.15027 D1 -0.41753 -0.00014 0.00000 0.00294 0.00294 -0.41460 D2 2.76163 -0.00025 0.00000 0.00709 0.00709 2.76872 D3 1.66970 0.00005 0.00000 0.00035 0.00035 1.67004 D4 -1.43433 -0.00006 0.00000 0.00450 0.00450 -1.42982 D5 -2.52673 0.00022 0.00000 0.00389 0.00390 -2.52284 D6 0.65243 0.00011 0.00000 0.00805 0.00805 0.66048 D7 -3.07352 -0.00062 0.00000 0.00558 0.00557 -3.06794 D8 0.04775 -0.00016 0.00000 0.00456 0.00455 0.05230 D9 0.03214 -0.00050 0.00000 0.00177 0.00177 0.03391 D10 -3.12978 -0.00005 0.00000 0.00074 0.00075 -3.12903 D11 3.07312 0.00081 0.00000 -0.00454 -0.00455 3.06857 D12 -0.05525 0.00017 0.00000 -0.00618 -0.00619 -0.06144 D13 -0.03261 0.00069 0.00000 -0.00048 -0.00048 -0.03309 D14 3.12220 0.00006 0.00000 -0.00212 -0.00211 3.12009 D15 0.01736 -0.00024 0.00000 0.00200 0.00200 0.01936 D16 3.11666 0.00044 0.00000 -0.00466 -0.00466 3.11201 D17 -3.10394 -0.00070 0.00000 0.00300 0.00300 -3.10094 D18 -0.00464 -0.00001 0.00000 -0.00366 -0.00366 -0.00829 D19 3.04228 0.00137 0.00000 -0.02064 -0.02063 3.02164 D20 -0.06378 0.00077 0.00000 -0.00684 -0.00685 -0.07062 D21 -0.05781 0.00073 0.00000 -0.01398 -0.01397 -0.07177 D22 3.11933 0.00013 0.00000 -0.00018 -0.00018 3.11915 D23 0.97426 -0.00096 0.00000 -0.04333 -0.05608 0.91819 D24 0.44952 0.00053 0.00000 -0.06120 -0.01132 0.43820 D25 1.07907 -0.00041 0.00000 0.21393 0.17677 1.25584 D26 -2.20529 -0.00024 0.00000 -0.05812 -0.07085 -2.27614 D27 -2.73004 0.00124 0.00000 -0.07598 -0.02609 -2.75613 D28 -2.10048 0.00031 0.00000 0.19914 0.16200 -1.93848 D29 0.06332 -0.00058 0.00000 0.00795 0.00794 0.07126 D30 -3.11407 0.00001 0.00000 0.00568 0.00567 -3.10839 D31 -3.04254 -0.00135 0.00000 0.02196 0.02199 -3.02056 D32 0.06326 -0.00077 0.00000 0.01970 0.01972 0.08298 D33 2.33933 0.00000 0.00000 0.57364 0.56792 2.90725 D34 -0.01642 -0.00017 0.00000 -0.00460 -0.00459 -0.02102 D35 3.11199 0.00046 0.00000 -0.00297 -0.00297 3.10902 D36 -3.12157 -0.00076 0.00000 -0.00232 -0.00232 -3.12388 D37 0.00685 -0.00013 0.00000 -0.00069 -0.00069 0.00615 D38 1.58905 0.00030 0.00000 -0.02614 -0.02753 1.56153 D39 -1.53524 -0.00189 0.00000 -0.03612 -0.03751 -1.57275 D40 0.16583 -0.00045 0.00000 -0.07071 -0.06874 0.09709 D41 -2.95846 -0.00263 0.00000 -0.08069 -0.07873 -3.03718 D42 2.99932 0.00195 0.00000 0.00475 0.00434 3.00366 D43 -0.12497 -0.00024 0.00000 -0.00523 -0.00565 -0.13061 D44 -1.55575 0.00033 0.00000 -0.03283 -0.03300 -1.58874 D45 1.60315 -0.00185 0.00000 -0.04282 -0.04298 1.56017 Item Value Threshold Converged? Maximum Force 0.006457 0.000002 NO RMS Force 0.001572 0.000001 NO Maximum Displacement 1.769002 0.000006 NO RMS Displacement 0.345941 0.000004 NO Predicted change in Energy=-3.550453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107053 -0.212371 -0.018985 2 6 0 0.035921 -0.018693 1.476979 3 6 0 1.179092 -0.108166 2.277208 4 6 0 1.114786 -0.017714 3.661755 5 6 0 -0.118716 0.147671 4.344749 6 8 0 -0.193815 0.100197 5.652414 7 6 0 -1.262834 0.303451 3.519548 8 6 0 -1.178831 0.209175 2.134035 9 1 0 -2.087741 0.305242 1.545712 10 1 0 -2.224566 0.464501 3.997242 11 1 0 2.019038 -0.119088 4.252490 12 1 0 2.144440 -0.272707 1.805737 13 1 0 1.109946 -0.004056 -0.398597 14 1 0 -0.136033 -1.242663 -0.304179 15 1 0 -0.594066 0.438210 -0.547505 16 6 0 1.205333 1.444591 6.648386 17 1 0 1.938838 0.698710 6.368100 18 1 0 0.848996 2.146702 5.902761 19 6 0 0.487138 1.276929 7.987236 20 8 0 0.896374 0.328854 8.705716 21 8 0 -0.440672 2.078981 8.252056 22 17 0 2.810544 2.879288 7.321316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510126 0.000000 3 C 2.536263 1.398289 0.000000 4 C 3.821160 2.436636 1.388988 0.000000 5 C 4.384379 2.876750 2.454482 1.419634 0.000000 6 O 5.687969 4.183441 3.649699 2.385176 1.310681 7 C 3.829345 2.441850 2.770531 2.403424 1.419235 8 C 2.542970 1.399740 2.383486 2.765156 2.452525 9 H 2.744690 2.149325 3.373157 3.852028 3.425856 10 H 4.693047 3.419797 3.856340 3.390628 2.157718 11 H 4.680800 3.412667 2.146478 1.084857 2.156308 12 H 2.735726 2.149060 1.086856 2.137759 3.427124 13 H 1.092380 2.161372 2.678723 4.060378 4.902241 14 H 1.096325 2.167993 3.111301 4.335168 4.852407 15 H 1.092775 2.168912 3.379589 4.565733 4.923872 16 C 6.957412 5.500198 4.638851 3.326635 2.956663 17 H 6.706740 5.297058 4.238356 2.918326 2.937877 18 H 6.417381 4.993753 4.282292 3.126892 2.712931 19 C 8.152427 6.653246 5.916224 4.558490 3.861347 20 O 8.777036 7.288059 6.449545 5.060569 4.481213 21 O 8.600024 7.108378 6.565520 5.280762 4.370430 22 Cl 8.411138 7.088942 6.085191 4.965945 4.990216 6 7 8 9 10 6 O 0.000000 7 C 2.394417 0.000000 8 C 3.655287 1.391255 0.000000 9 H 4.527030 2.139276 1.086954 0.000000 10 H 2.645046 1.085844 2.151812 2.460505 0.000000 11 H 2.627658 3.389163 3.849932 4.936834 4.291143 12 H 4.517015 3.857283 3.374037 4.279368 4.943116 13 H 6.190752 4.590916 3.420263 3.755157 5.537321 14 H 6.106359 4.275633 3.023269 3.102784 5.077264 15 H 6.222014 4.123874 2.754100 2.574938 4.828452 16 C 2.181048 4.145320 5.252605 6.178975 4.444474 17 H 2.327795 4.303624 5.280796 6.294726 4.796848 18 H 2.310479 3.679281 4.697807 5.567699 3.988432 19 C 2.701812 4.895947 6.178634 7.004813 4.892181 20 O 3.250145 5.617754 6.892589 7.757006 5.650522 21 O 3.276379 5.121043 6.439816 7.129798 4.887971 22 Cl 4.419814 6.138468 7.067709 7.998532 6.498693 11 12 13 14 15 11 H 0.000000 12 H 2.454777 0.000000 13 H 4.740495 2.449784 0.000000 14 H 5.164299 3.254707 1.759411 0.000000 15 H 5.493528 3.680023 1.766757 1.759072 0.000000 16 C 2.974479 5.223246 7.194974 7.573557 7.485419 17 H 2.269588 4.669163 6.853403 7.252125 7.369468 18 H 3.037465 4.931260 6.663405 7.140321 6.826954 19 C 4.271289 6.584752 8.505940 8.688168 8.643741 20 O 4.614352 7.037703 9.112901 9.204007 9.373125 21 O 5.184419 7.332685 9.032013 9.183424 8.952538 22 Cl 4.362847 6.387518 8.414438 9.155380 8.914515 16 17 18 19 20 16 C 0.000000 17 H 1.083019 0.000000 18 H 1.084386 1.871090 0.000000 19 C 1.528540 2.250194 2.287462 0.000000 20 O 2.360706 2.586112 3.341164 1.257988 0.000000 21 O 2.384017 3.334142 2.680861 1.254690 2.248654 22 Cl 2.255636 2.534446 2.529160 2.899866 3.476396 21 22 21 O 0.000000 22 Cl 3.475223 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 -5.098418 0.765092 0.143085 2 6 0 -3.662929 0.300923 0.076761 3 6 0 -2.693066 1.032692 -0.615403 4 6 0 -1.389659 0.573983 -0.756832 5 6 0 -0.973921 -0.675380 -0.226157 6 8 0 0.215815 -1.166934 -0.472708 7 6 0 -1.948241 -1.377436 0.530180 8 6 0 -3.249355 -0.902290 0.660292 9 1 0 -3.968613 -1.490530 1.224303 10 1 0 -1.666014 -2.323386 0.982491 11 1 0 -0.670689 1.155523 -1.324115 12 1 0 -2.969703 1.978702 -1.073435 13 1 0 -5.174116 1.843557 -0.013370 14 1 0 -5.713282 0.285465 -0.627518 15 1 0 -5.557369 0.532446 1.107137 16 6 0 1.835810 0.222290 -0.022552 17 1 0 1.520031 0.703744 -0.939839 18 1 0 1.264290 0.380586 0.885303 19 6 0 2.879965 -0.889885 -0.118681 20 8 0 3.367059 -1.077218 -1.263311 21 8 0 3.155101 -1.519346 0.931237 22 17 0 3.225326 1.925997 0.481950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3366240 0.2788736 0.2490607 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 799.9978168943 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.02D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999884 0.005527 -0.005348 -0.013168 Ang= 1.75 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. Inv3: Mode=1 IEnd= 12012003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1626 1303. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1504 471. Error on total polarization charges = 0.03149 SCF Done: E(RB3LYP) = -1034.73545501 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0034 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 0.20652455D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.11D+02 1.04D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.31D+01 1.50D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.75D-01 2.35D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.46D-03 1.69D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.92D-05 7.37D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.65D-08 2.71D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.29D-10 1.07D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.33D-13 7.82D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 4.92D-16 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 245.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167023 0.000060875 -0.000025243 2 6 -0.000072232 0.000412056 -0.000062986 3 6 0.000068846 0.000101098 -0.000072477 4 6 -0.000023549 -0.000766617 -0.000506661 5 6 0.003837662 -0.004148460 0.000194742 6 8 -0.004239552 0.003082123 0.001485699 7 6 -0.000055768 0.000134355 0.000178593 8 6 0.000020445 -0.000274666 0.000121299 9 1 -0.000065601 -0.000016075 0.000075895 10 1 0.000067169 -0.000107404 -0.000127793 11 1 0.000148857 -0.000291409 -0.000906604 12 1 -0.000010542 0.000276111 -0.000117964 13 1 -0.000114006 0.000272613 -0.000063449 14 1 -0.000060902 0.000236455 -0.000106509 15 1 -0.000120791 0.000248167 0.000014596 16 6 0.001957974 -0.001439563 -0.004212736 17 1 -0.004454789 0.006810297 0.001376811 18 1 0.002229452 -0.004404102 0.005540138 19 6 0.001039025 -0.002732580 -0.000723496 20 8 -0.000095789 -0.000021956 -0.000100056 21 8 -0.000522024 0.001951304 -0.001731521 22 17 0.000633138 0.000617379 -0.000230275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006810297 RMS 0.001858695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006865522 RMS 0.001498609 Search for a saddle point. Step number 35 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02437 -0.01264 -0.00045 0.00013 0.00614 Eigenvalues --- 0.01307 0.01454 0.01500 0.01656 0.01729 Eigenvalues --- 0.01859 0.02050 0.02124 0.02413 0.02734 Eigenvalues --- 0.02752 0.03062 0.04348 0.05161 0.05692 Eigenvalues --- 0.05833 0.06137 0.06462 0.08158 0.08599 Eigenvalues --- 0.10662 0.11194 0.11312 0.11764 0.11846 Eigenvalues --- 0.12580 0.13697 0.14553 0.17715 0.18599 Eigenvalues --- 0.19265 0.19494 0.19953 0.21848 0.22077 Eigenvalues --- 0.29791 0.30160 0.30309 0.32039 0.32730 Eigenvalues --- 0.33093 0.33497 0.33955 0.34336 0.34437 Eigenvalues --- 0.34902 0.35140 0.35627 0.38544 0.42765 Eigenvalues --- 0.43542 0.47383 0.50516 0.52563 0.72520 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.60261 -0.56693 -0.24052 0.23558 -0.21676 D42 A34 A32 R15 R14 1 0.21181 -0.16065 -0.15992 -0.13052 -0.11853 RFO step: Lambda0=7.373524927D-06 Lambda=-1.29432784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.22900523 RMS(Int)= 0.02644350 Iteration 2 RMS(Cart)= 0.12845375 RMS(Int)= 0.00733365 Iteration 3 RMS(Cart)= 0.00931934 RMS(Int)= 0.00450179 Iteration 4 RMS(Cart)= 0.00011109 RMS(Int)= 0.00450172 Iteration 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.00450172 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00450172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85372 0.00006 0.00000 0.00029 0.00029 2.85401 R2 2.06430 -0.00002 0.00000 0.00008 0.00008 2.06438 R3 2.07175 -0.00018 0.00000 -0.00149 -0.00149 2.07027 R4 2.06505 0.00021 0.00000 0.00068 0.00068 2.06573 R5 2.64238 0.00047 0.00000 -0.00023 -0.00026 2.64212 R6 2.64512 -0.00089 0.00000 -0.00067 -0.00070 2.64442 R7 2.62481 0.00098 0.00000 0.00314 0.00314 2.62794 R8 2.05386 0.00000 0.00000 -0.00020 -0.00020 2.05366 R9 2.68272 0.00140 0.00000 -0.00273 -0.00270 2.68002 R10 2.05008 -0.00034 0.00000 0.00053 0.00053 2.05061 R11 2.47683 0.00148 0.00000 0.00940 0.00940 2.48622 R12 2.68197 0.00005 0.00000 -0.00196 -0.00193 2.68003 R13 4.12158 0.00014 0.00000 0.00045 -0.00295 4.11864 R14 4.39889 0.00001 0.00000 -0.02018 -0.02272 4.37617 R15 4.36617 -0.00032 0.00000 0.03966 0.03821 4.40438 R16 2.62909 -0.00085 0.00000 -0.00230 -0.00230 2.62679 R17 2.05195 -0.00013 0.00000 -0.00056 -0.00056 2.05138 R18 2.05405 0.00001 0.00000 -0.00021 -0.00021 2.05383 R19 2.04661 -0.00687 0.00000 -0.01324 -0.00265 2.04396 R20 2.04919 -0.00636 0.00000 -0.01418 -0.00934 2.03985 R21 2.88852 -0.00234 0.00000 -0.02369 -0.02369 2.86483 R22 4.26253 0.00077 0.00000 0.02448 0.02448 4.28701 R23 2.37725 -0.00007 0.00000 -0.00287 -0.00287 2.37438 R24 2.37102 0.00127 0.00000 0.00509 0.00509 2.37611 A1 1.94232 0.00005 0.00000 -0.00066 -0.00068 1.94164 A2 1.94742 0.00033 0.00000 0.00633 0.00633 1.95375 A3 1.95254 -0.00034 0.00000 -0.00645 -0.00646 1.94608 A4 1.86751 0.00005 0.00000 0.00269 0.00268 1.87019 A5 1.88329 -0.00008 0.00000 -0.00277 -0.00279 1.88050 A6 1.86650 -0.00001 0.00000 0.00104 0.00105 1.86755 A7 2.11789 0.00107 0.00000 0.00384 0.00387 2.12176 A8 2.12559 -0.00087 0.00000 -0.00429 -0.00426 2.12133 A9 2.03899 -0.00019 0.00000 0.00108 0.00088 2.03987 A10 2.12756 0.00028 0.00000 0.00103 0.00083 2.12839 A11 2.08011 -0.00025 0.00000 -0.00088 -0.00090 2.07922 A12 2.07532 -0.00002 0.00000 0.00028 0.00026 2.07557 A13 2.12631 -0.00038 0.00000 -0.00082 -0.00120 2.12511 A14 2.09222 -0.00066 0.00000 -0.00060 -0.00089 2.09133 A15 2.06366 0.00107 0.00000 0.00337 0.00309 2.06674 A16 2.12417 0.00617 0.00000 0.01262 0.01210 2.13627 A17 2.01918 -0.00097 0.00000 0.00082 0.00025 2.01943 A18 2.13873 -0.00515 0.00000 -0.01078 -0.01129 2.12743 A19 1.97851 -0.00013 0.00000 -0.13948 -0.14671 1.83180 A20 1.81825 0.00024 0.00000 0.03644 0.03521 1.85346 A21 1.62098 0.00120 0.00000 -0.24232 -0.22810 1.39288 A22 0.83043 -0.00275 0.00000 -0.00821 -0.00395 0.82649 A23 2.12108 0.00122 0.00000 0.00494 0.00462 2.12569 A24 2.06519 -0.00053 0.00000 -0.00236 -0.00258 2.06261 A25 2.09629 -0.00067 0.00000 -0.00119 -0.00141 2.09488 A26 2.13047 0.00011 0.00000 -0.00251 -0.00272 2.12775 A27 2.07831 0.00004 0.00000 0.00115 0.00113 2.07943 A28 2.07436 -0.00014 0.00000 0.00160 0.00158 2.07593 A29 1.60175 -0.00219 0.00000 -0.00353 -0.00222 1.59953 A30 2.08349 0.00025 0.00000 -0.00180 0.00069 2.08418 A31 2.05937 0.00163 0.00000 0.03143 0.03384 2.09321 A32 1.60408 -0.00097 0.00000 -0.01446 -0.01367 1.59041 A33 2.11635 -0.00188 0.00000 -0.02672 -0.03197 2.08438 A34 1.59796 -0.00069 0.00000 -0.00351 -0.00259 1.59537 A35 1.71411 0.00165 0.00000 0.00517 0.00494 1.71905 A36 2.01537 0.00185 0.00000 0.01165 0.01165 2.02702 A37 2.05127 -0.00370 0.00000 -0.01844 -0.01844 2.03283 A38 2.21652 0.00185 0.00000 0.00680 0.00680 2.22332 A39 3.31587 -0.00053 0.00000 0.00163 0.00272 3.31859 A40 3.15027 0.00035 0.00000 -0.01934 -0.01977 3.13050 D1 -0.41460 -0.00012 0.00000 -0.00339 -0.00340 -0.41799 D2 2.76872 -0.00033 0.00000 -0.02182 -0.02180 2.74692 D3 1.67004 0.00020 0.00000 0.00382 0.00382 1.67387 D4 -1.42982 -0.00001 0.00000 -0.01461 -0.01459 -1.44441 D5 -2.52284 0.00018 0.00000 0.00509 0.00507 -2.51777 D6 0.66048 -0.00003 0.00000 -0.01334 -0.01334 0.64714 D7 -3.06794 -0.00071 0.00000 -0.04691 -0.04699 -3.11493 D8 0.05230 -0.00021 0.00000 -0.02293 -0.02296 0.02934 D9 0.03391 -0.00053 0.00000 -0.02949 -0.02952 0.00439 D10 -3.12903 -0.00003 0.00000 -0.00550 -0.00550 -3.13453 D11 3.06857 0.00095 0.00000 0.05146 0.05139 3.11996 D12 -0.06144 0.00029 0.00000 0.02699 0.02699 -0.03445 D13 -0.03309 0.00072 0.00000 0.03375 0.03372 0.00064 D14 3.12009 0.00006 0.00000 0.00928 0.00933 3.12941 D15 0.01936 -0.00029 0.00000 -0.01759 -0.01756 0.00181 D16 3.11201 0.00057 0.00000 0.02999 0.03004 -3.14114 D17 -3.10094 -0.00079 0.00000 -0.04150 -0.04152 3.14073 D18 -0.00829 0.00007 0.00000 0.00608 0.00607 -0.00222 D19 3.02164 0.00177 0.00000 0.11742 0.11778 3.13943 D20 -0.07062 0.00094 0.00000 0.05837 0.05828 -0.01235 D21 -0.07177 0.00097 0.00000 0.07070 0.07094 -0.00083 D22 3.11915 0.00014 0.00000 0.01164 0.01144 3.13058 D23 0.91819 -0.00054 0.00000 0.15632 0.14621 1.06439 D24 0.43820 0.00120 0.00000 0.10214 0.12565 0.56385 D25 1.25584 -0.00135 0.00000 0.01493 0.00152 1.25737 D26 -2.27614 0.00049 0.00000 0.21985 0.20974 -2.06640 D27 -2.75613 0.00223 0.00000 0.16567 0.18919 -2.56694 D28 -1.93848 -0.00032 0.00000 0.07846 0.06506 -1.87342 D29 0.07126 -0.00070 0.00000 -0.05384 -0.05393 0.01733 D30 -3.10839 0.00001 0.00000 -0.01169 -0.01183 -3.12023 D31 -3.02056 -0.00188 0.00000 -0.11417 -0.11383 -3.13439 D32 0.08298 -0.00118 0.00000 -0.07202 -0.07174 0.01124 D33 2.90725 -0.00111 0.00000 -0.40863 -0.40090 2.50634 D34 -0.02102 -0.00012 0.00000 0.00894 0.00900 -0.01202 D35 3.10902 0.00053 0.00000 0.03335 0.03335 -3.14082 D36 -3.12388 -0.00084 0.00000 -0.03394 -0.03384 3.12546 D37 0.00615 -0.00019 0.00000 -0.00953 -0.00949 -0.00334 D38 1.56153 0.00010 0.00000 -0.02283 -0.02354 1.53798 D39 -1.57275 0.00012 0.00000 -0.02321 -0.02393 -1.59667 D40 0.09709 -0.00011 0.00000 -0.01078 -0.00972 0.08737 D41 -3.03718 -0.00009 0.00000 -0.01117 -0.01010 -3.04729 D42 3.00366 -0.00005 0.00000 0.00327 0.00320 3.00687 D43 -0.13061 -0.00003 0.00000 0.00289 0.00282 -0.12779 D44 -1.58874 -0.00024 0.00000 -0.00349 -0.00377 -1.59251 D45 1.56017 -0.00023 0.00000 -0.00387 -0.00415 1.55601 Item Value Threshold Converged? Maximum Force 0.006866 0.000002 NO RMS Force 0.001499 0.000001 NO Maximum Displacement 1.367238 0.000006 NO RMS Displacement 0.336080 0.000004 NO Predicted change in Energy=-3.752476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079720 0.112001 0.086080 2 6 0 0.049627 0.029364 1.593796 3 6 0 1.209103 -0.211957 2.336904 4 6 0 1.185414 -0.320580 3.723101 5 6 0 -0.018949 -0.194489 4.461288 6 8 0 -0.056235 -0.297374 5.772383 7 6 0 -1.185074 0.063454 3.696471 8 6 0 -1.144708 0.163389 2.310616 9 1 0 -2.066535 0.363064 1.770624 10 1 0 -2.126326 0.187427 4.222860 11 1 0 2.106358 -0.507953 4.265575 12 1 0 2.158193 -0.315555 1.817750 13 1 0 1.074161 0.383178 -0.275780 14 1 0 -0.185081 -0.842657 -0.381587 15 1 0 -0.626006 0.858061 -0.288471 16 6 0 1.218686 1.313872 6.499455 17 1 0 1.964169 0.531410 6.543022 18 1 0 0.988270 1.774351 5.550738 19 6 0 0.307859 1.557838 7.686524 20 8 0 0.545307 0.877087 8.715560 21 8 0 -0.602519 2.410639 7.528544 22 17 0 2.784792 2.892471 6.948722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510278 0.000000 3 C 2.539028 1.398152 0.000000 4 C 3.825912 2.438527 1.390648 0.000000 5 C 4.387040 2.877034 2.453860 1.418207 0.000000 6 O 5.702641 4.192679 3.662089 2.396203 1.315654 7 C 3.825831 2.438625 2.767012 2.401543 1.418213 8 C 2.539769 1.399368 2.383694 2.767455 2.453731 9 H 2.739915 2.149597 3.373592 3.854180 3.426827 10 H 4.688845 3.416392 3.852456 3.387544 2.154935 11 H 4.686126 3.414272 2.147662 1.085138 2.157196 12 H 2.738893 2.148295 1.086749 2.139318 3.426791 13 H 1.092425 2.161057 2.683004 4.061859 4.895754 14 H 1.095538 2.172014 3.119571 4.358816 4.888881 15 H 1.093135 2.164752 3.377153 4.556660 4.902713 16 C 6.623678 5.204051 4.433404 3.221907 2.821527 17 H 6.739373 5.330324 4.337528 3.047015 2.965350 18 H 5.783714 4.425316 3.784563 2.787088 2.465303 19 C 7.740106 6.286832 5.706387 4.472950 3.685051 20 O 8.675831 7.189148 6.504913 5.173857 4.423289 21 O 7.819173 6.427831 6.092053 5.013748 4.066362 22 Cl 7.883164 6.659861 5.778333 4.825592 4.855678 6 7 8 9 10 6 O 0.000000 7 C 2.390374 0.000000 8 C 3.657992 1.390039 0.000000 9 H 4.526760 2.139070 1.086843 0.000000 10 H 2.630842 1.085545 2.149611 2.459244 0.000000 11 H 2.644168 3.388792 3.852530 4.939279 4.289637 12 H 4.532454 3.853657 3.373641 4.279143 4.939093 13 H 6.190413 4.580954 3.414839 3.748619 5.524417 14 H 6.179424 4.295530 3.030011 3.102522 5.102003 15 H 6.196259 4.101673 2.739868 2.561254 4.801335 16 C 2.179488 3.898504 4.945261 5.835970 4.200103 17 H 2.315772 4.270781 5.264391 6.249055 4.715254 18 H 2.330700 3.330000 4.200378 5.060911 3.739291 19 C 2.690411 4.514706 5.740630 6.485608 4.449748 20 O 3.225446 5.370984 6.662493 7.437611 5.272343 21 O 3.273509 4.531384 5.707090 6.284071 4.265233 22 Cl 4.430611 5.860061 6.663399 7.532992 6.234313 11 12 13 14 15 11 H 0.000000 12 H 2.455921 0.000000 13 H 4.741671 2.458907 0.000000 14 H 5.192189 3.256662 1.760555 0.000000 15 H 5.483716 3.683111 1.765288 1.759412 0.000000 16 C 3.016161 5.045400 6.840386 7.346421 7.048872 17 H 2.507441 4.804496 6.878237 7.379535 7.313344 18 H 2.847925 4.435270 5.990914 6.589230 6.127139 19 C 4.382350 6.432406 8.084883 8.432069 8.059922 20 O 4.915037 7.183562 9.020411 9.287037 9.079918 21 O 5.148123 6.904117 8.235856 8.563198 7.969742 22 Cl 4.384340 6.083661 7.836851 8.746699 8.255261 16 17 18 19 20 16 C 0.000000 17 H 1.081614 0.000000 18 H 1.079442 1.865987 0.000000 19 C 1.516001 2.259317 2.251982 0.000000 20 O 2.356978 2.617744 3.319246 1.256470 0.000000 21 O 2.361930 3.330262 2.616714 1.257385 2.253506 22 Cl 2.268590 2.532316 2.536147 2.908744 3.492675 21 22 21 O 0.000000 22 Cl 3.470192 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 -4.817781 0.838862 0.539285 2 6 0 -3.455597 0.298496 0.174044 3 6 0 -2.606945 0.983449 -0.700860 4 6 0 -1.364158 0.478108 -1.066937 5 6 0 -0.888515 -0.763631 -0.573822 6 8 0 0.283834 -1.254636 -0.913608 7 6 0 -1.753309 -1.441312 0.322955 8 6 0 -2.995126 -0.924716 0.673993 9 1 0 -3.620340 -1.482707 1.366077 10 1 0 -1.420201 -2.386213 0.740819 11 1 0 -0.732901 1.039053 -1.748390 12 1 0 -2.925241 1.940361 -1.105867 13 1 0 -4.861561 1.922675 0.409579 14 1 0 -5.609709 0.406800 -0.082308 15 1 0 -5.071045 0.617292 1.579337 16 6 0 1.733009 0.217296 -0.218283 17 1 0 1.676631 0.566375 -1.240464 18 1 0 0.955074 0.489833 0.478665 19 6 0 2.721874 -0.868900 0.156665 20 8 0 3.505209 -1.242048 -0.752105 21 8 0 2.660986 -1.299347 1.336505 22 17 0 2.974609 2.020521 0.376117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187728 0.3093127 0.2738975 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 810.5088121086 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999566 0.028430 0.005693 -0.005237 Ang= 3.38 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. Inv3: Mode=1 IEnd= 11796867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1502 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1881 101. Error on total polarization charges = 0.03117 SCF Done: E(RB3LYP) = -1034.73559959 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0034 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 0.12743884D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 2.94D+02 1.07D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.60D+01 1.22D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.21D-01 2.19D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.47D-03 1.61D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.70D-05 6.90D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.05D-08 2.58D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D-10 1.00D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.91D-13 6.84D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.84D-16 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041890 0.000462112 0.000060006 2 6 -0.000043764 -0.000497133 -0.000089222 3 6 -0.000102043 0.000217189 0.000052502 4 6 -0.000058082 -0.000916453 -0.000326421 5 6 -0.001171643 -0.002286848 -0.000421726 6 8 0.001387445 0.003503940 -0.002777875 7 6 -0.000246470 0.000025799 0.000270225 8 6 0.000170917 0.000283685 0.000017712 9 1 -0.000062055 -0.000148365 0.000026212 10 1 0.000046930 -0.000235680 -0.000045039 11 1 -0.000017552 -0.000228440 -0.000344911 12 1 -0.000006871 -0.000024621 -0.000000473 13 1 -0.000066199 -0.000062519 -0.000014523 14 1 -0.000070807 -0.000157063 -0.000025023 15 1 -0.000020702 -0.000117773 -0.000002222 16 6 0.003308886 -0.003639797 -0.002141425 17 1 -0.004188508 0.005342520 -0.000312315 18 1 0.002053976 -0.001698887 0.003440367 19 6 -0.000529861 -0.000281631 0.000510054 20 8 -0.000519433 -0.000547907 0.001722073 21 8 -0.000401842 0.000301142 0.000580178 22 17 0.000495789 0.000706730 -0.000178152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342520 RMS 0.001404379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006025488 RMS 0.001222896 Search for a saddle point. Step number 36 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02652 -0.01277 -0.00006 0.00021 0.00585 Eigenvalues --- 0.01392 0.01452 0.01559 0.01723 0.01741 Eigenvalues --- 0.01907 0.02107 0.02137 0.02470 0.02724 Eigenvalues --- 0.02790 0.03858 0.03984 0.05666 0.05720 Eigenvalues --- 0.05801 0.06104 0.06538 0.08159 0.08754 Eigenvalues --- 0.10091 0.10516 0.11040 0.11735 0.11845 Eigenvalues --- 0.12555 0.13669 0.14543 0.17538 0.18418 Eigenvalues --- 0.19278 0.19565 0.20988 0.21510 0.21993 Eigenvalues --- 0.29484 0.29857 0.30616 0.32185 0.33036 Eigenvalues --- 0.33220 0.33535 0.34332 0.34449 0.34634 Eigenvalues --- 0.34929 0.35078 0.35513 0.38420 0.42828 Eigenvalues --- 0.43593 0.47099 0.50705 0.51736 0.72269 Eigenvectors required to have negative eigenvalues: R13 R22 D40 D33 D41 1 0.57007 -0.56088 0.22255 0.22176 0.20194 D43 D42 A20 A32 A34 1 -0.19437 -0.17376 -0.16232 0.16181 0.13546 RFO step: Lambda0=6.562539908D-05 Lambda=-1.28293024D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.16794441 RMS(Int)= 0.01684576 Iteration 2 RMS(Cart)= 0.05613404 RMS(Int)= 0.00223040 Iteration 3 RMS(Cart)= 0.00217772 RMS(Int)= 0.00179960 Iteration 4 RMS(Cart)= 0.00001065 RMS(Int)= 0.00179960 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00179960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85401 -0.00002 0.00000 0.00008 0.00008 2.85410 R2 2.06438 -0.00008 0.00000 -0.00026 -0.00026 2.06413 R3 2.07027 0.00017 0.00000 0.00090 0.00090 2.07117 R4 2.06573 -0.00007 0.00000 0.00022 0.00022 2.06594 R5 2.64212 0.00005 0.00000 0.00021 0.00020 2.64232 R6 2.64442 -0.00023 0.00000 0.00108 0.00108 2.64550 R7 2.62794 0.00016 0.00000 0.00406 0.00406 2.63200 R8 2.05366 -0.00000 0.00000 0.00048 0.00048 2.05414 R9 2.68002 0.00041 0.00000 0.00338 0.00338 2.68340 R10 2.05061 -0.00015 0.00000 0.00066 0.00066 2.05128 R11 2.48622 0.00048 0.00000 -0.01402 -0.01402 2.47221 R12 2.68003 -0.00004 0.00000 0.00676 0.00677 2.68680 R13 4.11864 0.00051 0.00000 0.07663 0.07542 4.19406 R14 4.37617 -0.00005 0.00000 0.02156 0.02100 4.39717 R15 4.40438 -0.00014 0.00000 0.05219 0.05120 4.45558 R16 2.62679 -0.00020 0.00000 -0.00468 -0.00467 2.62212 R17 2.05138 -0.00009 0.00000 0.00009 0.00009 2.05148 R18 2.05383 0.00001 0.00000 0.00038 0.00038 2.05421 R19 2.04396 -0.00594 0.00000 -0.01000 -0.00711 2.03684 R20 2.03985 -0.00257 0.00000 -0.00508 -0.00211 2.03774 R21 2.86483 0.00298 0.00000 0.00669 0.00669 2.87151 R22 4.28701 0.00080 0.00000 -0.11737 -0.11737 4.16964 R23 2.37438 0.00160 0.00000 0.00028 0.00028 2.37467 R24 2.37611 0.00043 0.00000 0.00201 0.00201 2.37813 A1 1.94164 0.00009 0.00000 0.00338 0.00338 1.94502 A2 1.95375 -0.00014 0.00000 -0.00052 -0.00052 1.95323 A3 1.94608 0.00005 0.00000 -0.00146 -0.00146 1.94462 A4 1.87019 -0.00000 0.00000 -0.00019 -0.00019 1.86999 A5 1.88050 0.00002 0.00000 0.00047 0.00047 1.88097 A6 1.86755 -0.00003 0.00000 -0.00177 -0.00178 1.86577 A7 2.12176 0.00027 0.00000 0.00642 0.00642 2.12818 A8 2.12133 -0.00022 0.00000 -0.00580 -0.00580 2.11553 A9 2.03987 -0.00006 0.00000 -0.00066 -0.00067 2.03920 A10 2.12839 0.00013 0.00000 0.00334 0.00333 2.13172 A11 2.07922 -0.00007 0.00000 -0.00227 -0.00227 2.07694 A12 2.07557 -0.00007 0.00000 -0.00106 -0.00105 2.07452 A13 2.12511 -0.00019 0.00000 -0.00289 -0.00289 2.12222 A14 2.09133 -0.00020 0.00000 0.00093 0.00093 2.09226 A15 2.06674 0.00039 0.00000 0.00196 0.00196 2.06870 A16 2.13627 0.00205 0.00000 0.01853 0.01851 2.15478 A17 2.01943 -0.00015 0.00000 -0.00315 -0.00315 2.01628 A18 2.12743 -0.00189 0.00000 -0.01529 -0.01531 2.11212 A19 1.83180 0.00545 0.00000 0.09612 0.09172 1.92352 A20 1.85346 0.00380 0.00000 0.20961 0.20332 2.05678 A21 1.39288 0.00603 0.00000 0.05080 0.06358 1.45646 A22 0.82649 -0.00216 0.00000 -0.01305 -0.01171 0.81477 A23 2.12569 0.00023 0.00000 0.00444 0.00441 2.13011 A24 2.06261 -0.00013 0.00000 -0.00603 -0.00608 2.05653 A25 2.09488 -0.00009 0.00000 0.00164 0.00159 2.09647 A26 2.12775 0.00004 0.00000 -0.00122 -0.00122 2.12653 A27 2.07943 0.00004 0.00000 0.00084 0.00084 2.08027 A28 2.07593 -0.00008 0.00000 0.00043 0.00043 2.07636 A29 1.59953 -0.00080 0.00000 -0.06335 -0.06290 1.53664 A30 2.08418 -0.00136 0.00000 -0.00936 -0.00996 2.07422 A31 2.09321 0.00038 0.00000 0.00028 -0.00182 2.09139 A32 1.59041 -0.00035 0.00000 0.01787 0.01819 1.60860 A33 2.08438 0.00107 0.00000 -0.01147 -0.01381 2.07057 A34 1.59537 -0.00070 0.00000 0.03840 0.03881 1.63418 A35 1.71905 0.00059 0.00000 0.03629 0.03625 1.75530 A36 2.02702 0.00104 0.00000 0.00700 0.00699 2.03401 A37 2.03283 0.00021 0.00000 -0.00430 -0.00431 2.02852 A38 2.22332 -0.00125 0.00000 -0.00265 -0.00266 2.22066 A39 3.31859 -0.00021 0.00000 -0.02706 -0.02665 3.29193 A40 3.13050 0.00051 0.00000 -0.01975 -0.01989 3.11061 D1 -0.41799 0.00003 0.00000 -0.00664 -0.00664 -0.42463 D2 2.74692 0.00006 0.00000 -0.00400 -0.00400 2.74292 D3 1.67387 0.00000 0.00000 -0.00491 -0.00491 1.66895 D4 -1.44441 0.00003 0.00000 -0.00228 -0.00228 -1.44669 D5 -2.51777 -0.00010 0.00000 -0.00855 -0.00855 -2.52631 D6 0.64714 -0.00007 0.00000 -0.00591 -0.00591 0.64124 D7 -3.11493 0.00012 0.00000 0.01087 0.01089 -3.10404 D8 0.02934 -0.00005 0.00000 0.00589 0.00589 0.03523 D9 0.00439 0.00009 0.00000 0.00828 0.00829 0.01268 D10 -3.13453 -0.00008 0.00000 0.00330 0.00329 -3.13124 D11 3.11996 -0.00009 0.00000 -0.00439 -0.00437 3.11559 D12 -0.03445 0.00011 0.00000 0.00113 0.00114 -0.03332 D13 0.00064 -0.00007 0.00000 -0.00196 -0.00195 -0.00132 D14 3.12941 0.00014 0.00000 0.00355 0.00355 3.13296 D15 0.00181 -0.00013 0.00000 -0.00554 -0.00554 -0.00374 D16 -3.14114 -0.00030 0.00000 -0.00411 -0.00413 3.13791 D17 3.14073 0.00004 0.00000 -0.00057 -0.00055 3.14017 D18 -0.00222 -0.00013 0.00000 0.00086 0.00085 -0.00137 D19 3.13943 -0.00044 0.00000 -0.01348 -0.01356 3.12587 D20 -0.01235 0.00014 0.00000 -0.00352 -0.00350 -0.01584 D21 -0.00083 -0.00028 0.00000 -0.01488 -0.01494 -0.01577 D22 3.13058 0.00030 0.00000 -0.00492 -0.00489 3.12570 D23 1.06439 0.00043 0.00000 -0.02621 -0.02857 1.03582 D24 0.56385 0.00122 0.00000 -0.03601 -0.03033 0.53352 D25 1.25737 0.00024 0.00000 -0.15003 -0.15334 1.10403 D26 -2.06640 -0.00020 0.00000 -0.03688 -0.03925 -2.10564 D27 -2.56694 0.00059 0.00000 -0.04667 -0.04100 -2.60794 D28 -1.87342 -0.00039 0.00000 -0.16069 -0.16402 -2.03744 D29 0.01733 -0.00011 0.00000 0.00983 0.00984 0.02717 D30 -3.12023 -0.00032 0.00000 -0.00790 -0.00783 -3.12806 D31 -3.13439 0.00049 0.00000 0.01996 0.01985 -3.11454 D32 0.01124 0.00029 0.00000 0.00223 0.00217 0.01342 D33 2.50634 0.00173 0.00000 -0.27858 -0.27822 2.22812 D34 -0.01202 0.00008 0.00000 -0.00732 -0.00734 -0.01936 D35 -3.14082 -0.00012 0.00000 -0.01283 -0.01284 3.12953 D36 3.12546 0.00029 0.00000 0.01071 0.01071 3.13617 D37 -0.00334 0.00009 0.00000 0.00520 0.00522 0.00188 D38 1.53798 0.00025 0.00000 -0.01262 -0.01286 1.52512 D39 -1.59667 0.00023 0.00000 -0.02008 -0.02033 -1.61700 D40 0.08737 -0.00025 0.00000 0.04977 0.04984 0.13720 D41 -3.04729 -0.00027 0.00000 0.04231 0.04237 -3.00492 D42 3.00687 -0.00002 0.00000 -0.05647 -0.05619 2.95068 D43 -0.12779 -0.00004 0.00000 -0.06394 -0.06365 -0.19144 D44 -1.59251 -0.00026 0.00000 0.00713 0.00702 -1.58549 D45 1.55601 -0.00028 0.00000 -0.00033 -0.00044 1.55557 Item Value Threshold Converged? Maximum Force 0.006025 0.000002 NO RMS Force 0.001223 0.000001 NO Maximum Displacement 0.898124 0.000006 NO RMS Displacement 0.210048 0.000004 NO Predicted change in Energy=-2.475439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036157 0.100718 0.060612 2 6 0 0.015120 0.032729 1.568531 3 6 0 1.216796 -0.147477 2.260357 4 6 0 1.263824 -0.254700 3.648222 5 6 0 0.087507 -0.181897 4.440287 6 8 0 0.087384 -0.294969 5.743627 7 6 0 -1.122261 0.026060 3.722852 8 6 0 -1.150921 0.117456 2.338595 9 1 0 -2.105660 0.265672 1.840434 10 1 0 -2.043149 0.100534 4.292883 11 1 0 2.217011 -0.397499 4.147551 12 1 0 2.144850 -0.208123 1.697674 13 1 0 0.921356 0.419207 -0.357511 14 1 0 -0.275722 -0.871659 -0.384742 15 1 0 -0.800122 0.803896 -0.281573 16 6 0 1.354835 1.285225 6.650427 17 1 0 1.970745 0.436076 6.898147 18 1 0 1.382959 1.672475 5.644428 19 6 0 0.176088 1.648522 7.537878 20 8 0 0.070040 1.014858 8.617839 21 8 0 -0.585868 2.553017 7.107751 22 17 0 2.871572 2.706922 7.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510322 0.000000 3 C 2.543692 1.398257 0.000000 4 C 3.832391 2.442743 1.392795 0.000000 5 C 4.390526 2.880674 2.455315 1.419995 0.000000 6 O 5.698113 4.188559 3.664764 2.403405 1.308236 7 C 3.820628 2.436140 2.764090 2.403705 1.421795 8 C 2.536175 1.399938 2.383777 2.772114 2.457728 9 H 2.734560 2.150790 3.374276 3.859055 3.430676 10 H 4.684030 3.415137 3.849664 3.387898 2.154343 11 H 4.693406 3.418298 2.150452 1.085489 2.160315 12 H 2.744475 2.147193 1.087003 2.140798 3.428596 13 H 1.092288 2.163393 2.694744 4.076436 4.906678 14 H 1.096014 2.172046 3.122274 4.360693 4.887597 15 H 1.093249 2.163840 3.381490 4.563309 4.904654 16 C 6.838390 5.402708 4.620001 3.375335 2.939947 17 H 7.133863 5.691394 4.734772 3.396898 3.157459 18 H 5.971877 4.601379 3.846008 2.777235 2.562586 19 C 7.638734 6.186259 5.671059 4.464846 3.599077 20 O 8.606571 7.117607 6.563814 5.266307 4.345627 21 O 7.481853 6.115226 5.834337 4.824207 3.879247 22 Cl 8.304563 7.014204 6.099031 5.035501 4.979614 6 7 8 9 10 6 O 0.000000 7 C 2.376938 0.000000 8 C 3.646606 1.387567 0.000000 9 H 4.512059 2.137284 1.087041 0.000000 10 H 2.607729 1.085595 2.148395 2.458798 0.000000 11 H 2.663321 3.392714 3.857521 4.944499 4.291634 12 H 4.539873 3.851000 3.373260 4.279216 4.936569 13 H 6.199148 4.580425 3.413850 3.743976 5.524130 14 H 6.166143 4.288922 3.026695 3.097354 5.094029 15 H 6.188554 4.091970 2.731215 2.548926 4.792231 16 C 2.219399 4.036360 5.121952 6.012533 4.302069 17 H 2.326885 4.451663 5.534964 6.498198 4.797013 18 H 2.357794 3.560796 4.446028 5.349760 4.004483 19 C 2.646576 4.344251 5.580113 6.291225 4.225077 20 O 3.158646 5.134219 6.459488 7.157386 4.899673 21 O 3.228797 4.258024 5.384802 5.940231 4.007720 22 Cl 4.412856 6.048556 6.957122 7.844055 6.367049 11 12 13 14 15 11 H 0.000000 12 H 2.458245 0.000000 13 H 4.758289 2.472704 0.000000 14 H 5.194249 3.261273 1.760703 0.000000 15 H 5.492138 3.689778 1.765571 1.758728 0.000000 16 C 3.136765 5.232970 7.074538 7.536874 7.275173 17 H 2.884661 5.243112 7.331171 7.732868 7.704633 18 H 2.687206 4.437792 6.148742 6.750906 6.374775 19 C 4.454872 6.436703 8.025198 8.326065 7.925288 20 O 5.156327 7.327292 9.035288 9.204616 8.944340 21 O 5.032341 6.659553 7.909172 8.243909 7.596540 22 Cl 4.536382 6.436392 8.310203 9.119040 8.715186 16 17 18 19 20 16 C 0.000000 17 H 1.077852 0.000000 18 H 1.078326 1.856336 0.000000 19 C 1.519539 2.258335 2.245498 0.000000 20 O 2.365271 2.627738 3.316231 1.256619 0.000000 21 O 2.362788 3.325904 2.606328 1.258450 2.253112 22 Cl 2.206479 2.492000 2.516496 2.899611 3.495637 21 22 21 O 0.000000 22 Cl 3.472347 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 -4.883677 0.727586 0.658238 2 6 0 -3.502349 0.302350 0.219856 3 6 0 -2.658093 1.156302 -0.496468 4 6 0 -1.400924 0.753856 -0.940811 5 6 0 -0.904186 -0.551580 -0.684930 6 8 0 0.262807 -0.973346 -1.099322 7 6 0 -1.765053 -1.398463 0.065535 8 6 0 -3.019889 -0.984053 0.488609 9 1 0 -3.641530 -1.676859 1.050073 10 1 0 -1.416823 -2.401032 0.293805 11 1 0 -0.776828 1.446203 -1.497089 12 1 0 -2.993592 2.166632 -0.716122 13 1 0 -4.959181 1.814030 0.742095 14 1 0 -5.655216 0.403817 -0.049681 15 1 0 -5.143784 0.299045 1.629779 16 6 0 1.877668 0.306523 -0.274766 17 1 0 1.971952 0.591532 -1.309968 18 1 0 1.078094 0.731216 0.310985 19 6 0 2.553955 -0.958982 0.225367 20 8 0 3.326660 -1.538061 -0.578800 21 8 0 2.276916 -1.309876 1.401726 22 17 0 3.342420 1.827909 0.364323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720789 0.3006992 0.2687935 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 809.4440479263 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.29D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999203 -0.035129 0.001684 0.018864 Ang= -4.57 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. Inv3: Mode=1 IEnd= 11844507. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1686 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1555 1396. Error on total polarization charges = 0.03087 SCF Done: E(RB3LYP) = -1034.73663550 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0034 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 0.11442588D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.10D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.70D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.28D-01 1.67D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.11D-03 1.24D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.42D-05 7.28D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.31D-08 3.84D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 9.98D-11 8.86D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.81D-13 5.87D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.62D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 244.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177958 0.000113623 0.000020043 2 6 0.000131131 -0.000175609 -0.000087666 3 6 -0.000061086 -0.000035938 0.000108004 4 6 -0.000136167 0.000407480 -0.000320278 5 6 -0.003760767 -0.000875495 -0.000583723 6 8 0.002133532 -0.001019686 -0.002354377 7 6 -0.000203030 -0.000761244 -0.000161111 8 6 0.000047016 0.000322460 -0.000075215 9 1 0.000026357 0.000047977 -0.000098456 10 1 -0.000020602 0.000064077 -0.000116225 11 1 -0.000075234 -0.000252022 -0.000220007 12 1 0.000038752 -0.000110090 0.000081857 13 1 0.000125052 -0.000005857 0.000010518 14 1 0.000086993 -0.000024871 -0.000040405 15 1 0.000130335 -0.000022224 -0.000051435 16 6 0.005320321 0.000763557 0.001697015 17 1 -0.002793720 0.002468323 -0.001133082 18 1 0.000915424 -0.001555828 0.002071515 19 6 -0.000783198 0.000559931 0.000149611 20 8 0.000191067 0.000261366 0.001220700 21 8 0.000161404 0.000263501 0.000864089 22 17 -0.001651538 -0.000433430 -0.000981371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005320321 RMS 0.001164679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004074890 RMS 0.000996752 Search for a saddle point. Step number 37 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02080 0.00007 0.00052 0.00440 0.00776 Eigenvalues --- 0.01381 0.01405 0.01514 0.01743 0.01783 Eigenvalues --- 0.01878 0.02070 0.02146 0.02477 0.02761 Eigenvalues --- 0.02786 0.03388 0.04707 0.05710 0.05716 Eigenvalues --- 0.05820 0.06402 0.07683 0.08415 0.08842 Eigenvalues --- 0.10475 0.10945 0.11734 0.11836 0.12544 Eigenvalues --- 0.12738 0.13696 0.14559 0.17646 0.18590 Eigenvalues --- 0.19264 0.19665 0.20839 0.21663 0.22669 Eigenvalues --- 0.29705 0.29976 0.31249 0.32066 0.33035 Eigenvalues --- 0.33358 0.33706 0.34290 0.34399 0.34873 Eigenvalues --- 0.35058 0.35120 0.35469 0.38370 0.42725 Eigenvalues --- 0.43455 0.47326 0.50644 0.52604 0.72201 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61663 0.54331 0.24680 -0.23085 0.22288 D42 A32 A34 R15 R14 1 -0.20693 0.17017 0.15666 0.13838 0.12100 RFO step: Lambda0=5.004336125D-04 Lambda=-8.45348417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05260635 RMS(Int)= 0.00086535 Iteration 2 RMS(Cart)= 0.00170118 RMS(Int)= 0.00020560 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00020559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85410 0.00005 0.00000 -0.00012 -0.00012 2.85397 R2 2.06413 0.00011 0.00000 0.00016 0.00016 2.06428 R3 2.07117 0.00002 0.00000 -0.00009 -0.00009 2.07108 R4 2.06594 -0.00010 0.00000 -0.00045 -0.00045 2.06550 R5 2.64232 -0.00077 0.00000 -0.00044 -0.00045 2.64188 R6 2.64550 0.00059 0.00000 -0.00026 -0.00026 2.64524 R7 2.63200 -0.00088 0.00000 -0.00339 -0.00339 2.62861 R8 2.05414 -0.00000 0.00000 -0.00026 -0.00026 2.05388 R9 2.68340 0.00006 0.00000 -0.00128 -0.00128 2.68212 R10 2.05128 -0.00013 0.00000 -0.00061 -0.00061 2.05067 R11 2.47221 0.00142 0.00000 0.00621 0.00621 2.47842 R12 2.68680 0.00056 0.00000 -0.00335 -0.00335 2.68345 R13 4.19406 0.00407 0.00000 -0.06292 -0.06271 4.13134 R14 4.39717 -0.00012 0.00000 0.00493 0.00496 4.40213 R15 4.45558 -0.00052 0.00000 -0.04765 -0.04791 4.40767 R16 2.62212 0.00099 0.00000 0.00347 0.00347 2.62559 R17 2.05148 -0.00004 0.00000 -0.00018 -0.00018 2.05130 R18 2.05421 0.00003 0.00000 -0.00016 -0.00016 2.05405 R19 2.03684 -0.00340 0.00000 -0.00971 -0.00977 2.02707 R20 2.03774 -0.00161 0.00000 -0.00791 -0.00776 2.02998 R21 2.87151 0.00191 0.00000 0.00296 0.00296 2.87448 R22 4.16964 -0.00175 0.00000 0.08919 0.08919 4.25883 R23 2.37467 0.00090 0.00000 0.00172 0.00172 2.37639 R24 2.37813 -0.00020 0.00000 -0.00195 -0.00195 2.37618 A1 1.94502 -0.00016 0.00000 -0.00240 -0.00240 1.94262 A2 1.95323 0.00004 0.00000 -0.00012 -0.00012 1.95310 A3 1.94462 0.00017 0.00000 0.00194 0.00194 1.94656 A4 1.86999 -0.00004 0.00000 -0.00052 -0.00053 1.86947 A5 1.88097 -0.00002 0.00000 0.00022 0.00022 1.88119 A6 1.86577 -0.00000 0.00000 0.00093 0.00093 1.86670 A7 2.12818 -0.00091 0.00000 -0.00529 -0.00529 2.12289 A8 2.11553 0.00105 0.00000 0.00517 0.00517 2.12070 A9 2.03920 -0.00013 0.00000 0.00017 0.00017 2.03937 A10 2.13172 0.00006 0.00000 -0.00218 -0.00218 2.12954 A11 2.07694 0.00008 0.00000 0.00181 0.00181 2.07876 A12 2.07452 -0.00014 0.00000 0.00036 0.00036 2.07489 A13 2.12222 0.00088 0.00000 0.00233 0.00233 2.12455 A14 2.09226 -0.00059 0.00000 -0.00101 -0.00102 2.09125 A15 2.06870 -0.00028 0.00000 -0.00132 -0.00132 2.06738 A16 2.15478 -0.00279 0.00000 -0.01337 -0.01337 2.14141 A17 2.01628 -0.00049 0.00000 0.00219 0.00219 2.01847 A18 2.11212 0.00328 0.00000 0.01119 0.01118 2.12330 A19 1.92352 0.00174 0.00000 0.05581 0.05593 1.97946 A20 2.05678 0.00126 0.00000 0.03854 0.03818 2.09496 A21 1.45646 0.00219 0.00000 0.05292 0.05298 1.50944 A22 0.81477 -0.00120 0.00000 0.00098 0.00068 0.81546 A23 2.13011 -0.00045 0.00000 -0.00424 -0.00425 2.12586 A24 2.05653 0.00035 0.00000 0.00504 0.00503 2.06156 A25 2.09647 0.00010 0.00000 -0.00071 -0.00072 2.09575 A26 2.12653 0.00013 0.00000 0.00189 0.00189 2.12842 A27 2.08027 -0.00018 0.00000 -0.00102 -0.00101 2.07926 A28 2.07636 0.00004 0.00000 -0.00087 -0.00087 2.07549 A29 1.53664 0.00353 0.00000 0.03367 0.03348 1.57012 A30 2.07422 -0.00078 0.00000 0.00144 0.00042 2.07464 A31 2.09139 -0.00052 0.00000 -0.00102 -0.00227 2.08912 A32 1.60860 0.00158 0.00000 -0.01194 -0.01195 1.59665 A33 2.07057 0.00141 0.00000 0.02356 0.02275 2.09332 A34 1.63418 -0.00001 0.00000 -0.03768 -0.03739 1.59679 A35 1.75530 -0.00197 0.00000 -0.02463 -0.02446 1.73083 A36 2.03401 -0.00005 0.00000 -0.00605 -0.00605 2.02796 A37 2.02852 0.00073 0.00000 0.00513 0.00513 2.03365 A38 2.22066 -0.00068 0.00000 0.00092 0.00092 2.22158 A39 3.29193 0.00156 0.00000 0.00904 0.00902 3.30095 A40 3.11061 0.00110 0.00000 0.02922 0.02918 3.13979 D1 -0.42463 0.00005 0.00000 -0.00122 -0.00122 -0.42585 D2 2.74292 0.00003 0.00000 -0.00371 -0.00371 2.73921 D3 1.66895 -0.00007 0.00000 -0.00362 -0.00362 1.66533 D4 -1.44669 -0.00009 0.00000 -0.00612 -0.00612 -1.45280 D5 -2.52631 0.00007 0.00000 -0.00119 -0.00119 -2.52750 D6 0.64124 0.00006 0.00000 -0.00368 -0.00368 0.63755 D7 -3.10404 -0.00014 0.00000 -0.00543 -0.00543 -3.10947 D8 0.03523 -0.00012 0.00000 -0.00643 -0.00642 0.02882 D9 0.01268 -0.00011 0.00000 -0.00297 -0.00297 0.00970 D10 -3.13124 -0.00008 0.00000 -0.00396 -0.00396 -3.13520 D11 3.11559 -0.00003 0.00000 0.00189 0.00190 3.11749 D12 -0.03332 0.00001 0.00000 0.00237 0.00238 -0.03093 D13 -0.00132 -0.00004 0.00000 -0.00039 -0.00040 -0.00172 D14 3.13296 0.00001 0.00000 0.00009 0.00009 3.13305 D15 -0.00374 0.00009 0.00000 0.00105 0.00106 -0.00268 D16 3.13791 -0.00006 0.00000 -0.00485 -0.00483 3.13308 D17 3.14017 0.00007 0.00000 0.00204 0.00204 -3.14097 D18 -0.00137 -0.00008 0.00000 -0.00386 -0.00385 -0.00521 D19 3.12587 -0.00000 0.00000 0.00002 0.00005 3.12592 D20 -0.01584 0.00007 0.00000 0.00396 0.00397 -0.01187 D21 -0.01577 0.00014 0.00000 0.00584 0.00587 -0.00991 D22 3.12570 0.00021 0.00000 0.00978 0.00978 3.13548 D23 1.03582 -0.00014 0.00000 -0.04384 -0.04377 0.99205 D24 0.53352 0.00045 0.00000 -0.05939 -0.05963 0.47389 D25 1.10403 -0.00016 0.00000 -0.03658 -0.03641 1.06762 D26 -2.10564 -0.00022 0.00000 -0.04799 -0.04792 -2.15356 D27 -2.60794 0.00037 0.00000 -0.06355 -0.06378 -2.67173 D28 -2.03744 -0.00024 0.00000 -0.04073 -0.04056 -2.07800 D29 0.02717 -0.00023 0.00000 -0.00739 -0.00739 0.01978 D30 -3.12806 -0.00002 0.00000 0.00036 0.00036 -3.12770 D31 -3.11454 -0.00016 0.00000 -0.00355 -0.00351 -3.11805 D32 0.01342 0.00005 0.00000 0.00420 0.00424 0.01765 D33 2.22812 0.00124 0.00000 0.03411 0.03376 2.26188 D34 -0.01936 0.00021 0.00000 0.00581 0.00581 -0.01355 D35 3.12953 0.00016 0.00000 0.00533 0.00532 3.13485 D36 3.13617 -0.00001 0.00000 -0.00216 -0.00213 3.13404 D37 0.00188 -0.00006 0.00000 -0.00264 -0.00262 -0.00074 D38 1.52512 0.00095 0.00000 0.02104 0.02086 1.54599 D39 -1.61700 0.00015 0.00000 0.02365 0.02347 -1.59353 D40 0.13720 0.00038 0.00000 -0.03760 -0.03771 0.09950 D41 -3.00492 -0.00042 0.00000 -0.03500 -0.03510 -3.04002 D42 2.95068 0.00061 0.00000 0.04381 0.04424 2.99492 D43 -0.19144 -0.00020 0.00000 0.04642 0.04684 -0.14460 D44 -1.58549 -0.00015 0.00000 -0.00818 -0.00832 -1.59381 D45 1.55557 -0.00096 0.00000 -0.00557 -0.00571 1.54986 Item Value Threshold Converged? Maximum Force 0.004075 0.000002 NO RMS Force 0.000997 0.000001 NO Maximum Displacement 0.218606 0.000006 NO RMS Displacement 0.051340 0.000004 NO Predicted change in Energy=-1.783996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030055 0.064194 0.030740 2 6 0 0.005112 0.020487 1.539954 3 6 0 1.205063 -0.129821 2.241372 4 6 0 1.242809 -0.208742 3.629618 5 6 0 0.061829 -0.137626 4.413643 6 8 0 0.073681 -0.227124 5.722056 7 6 0 -1.147513 0.033311 3.689261 8 6 0 -1.166562 0.100885 2.301635 9 1 0 -2.119800 0.226150 1.794562 10 1 0 -2.073978 0.105976 4.250237 11 1 0 2.193733 -0.333308 4.137374 12 1 0 2.137721 -0.190072 1.686581 13 1 0 0.927628 0.392923 -0.379208 14 1 0 -0.245433 -0.919473 -0.401874 15 1 0 -0.801252 0.748087 -0.332883 16 6 0 1.347828 1.266752 6.683520 17 1 0 1.964771 0.421134 6.917942 18 1 0 1.401338 1.690430 5.697832 19 6 0 0.203043 1.644638 7.611117 20 8 0 0.115799 0.989124 8.680730 21 8 0 -0.550422 2.573665 7.223432 22 17 0 2.914886 2.695453 7.446535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510257 0.000000 3 C 2.539696 1.398021 0.000000 4 C 3.827087 2.439494 1.390999 0.000000 5 C 4.388509 2.878594 2.454752 1.419319 0.000000 6 O 5.699711 4.189986 3.661236 2.396976 1.311524 7 C 3.825499 2.438899 2.767239 2.403286 1.420020 8 C 2.539677 1.399800 2.383582 2.768479 2.454875 9 H 2.739404 2.149971 3.373585 3.855347 3.428035 10 H 4.688660 3.416952 3.852694 3.388995 2.155855 11 H 4.686970 3.414941 2.147952 1.085168 2.158618 12 H 2.739655 2.147988 1.086864 2.139301 3.427674 13 H 1.092372 2.161696 2.686573 4.065959 4.899236 14 H 1.095966 2.171864 3.116768 4.355792 4.888241 15 H 1.093013 2.164982 3.379766 4.560167 4.904988 16 C 6.899579 5.460067 4.658698 3.393292 2.962838 17 H 7.179157 5.737903 4.769802 3.425062 3.194514 18 H 6.067080 4.693197 3.911387 2.812383 2.604844 19 C 7.746887 6.287771 5.743423 4.513144 3.663366 20 O 8.700523 7.207023 6.625999 5.312134 4.413673 21 O 7.635643 6.255338 5.933927 4.885997 3.952324 22 Cl 8.401798 7.107033 6.164364 5.079277 5.036338 6 7 8 9 10 6 O 0.000000 7 C 2.385665 0.000000 8 C 3.653091 1.389401 0.000000 9 H 4.521286 2.138320 1.086958 0.000000 10 H 2.624813 1.085501 2.149531 2.459041 0.000000 11 H 2.648983 3.391038 3.853576 4.940479 4.291744 12 H 4.532846 3.854010 3.373608 4.279181 4.939472 13 H 6.191858 4.581263 3.414357 3.746986 5.524829 14 H 6.171199 4.296385 3.032914 3.106450 5.102672 15 H 6.195065 4.099810 2.737336 2.556758 4.799701 16 C 2.186213 4.088238 5.184816 6.083520 4.356262 17 H 2.329508 4.501234 5.587316 6.555210 4.850512 18 H 2.332440 3.643768 4.544768 5.456927 4.084586 19 C 2.662477 4.449869 5.696455 6.421840 4.341407 20 O 3.199185 5.236822 6.567060 7.280065 5.020392 21 O 3.238527 4.393209 5.542415 6.119347 4.153384 22 Cl 4.425803 6.140618 7.061161 7.961804 6.466101 11 12 13 14 15 11 H 0.000000 12 H 2.455615 0.000000 13 H 4.746573 2.464081 0.000000 14 H 5.186318 3.251629 1.760389 0.000000 15 H 5.488402 3.687267 1.765591 1.759105 0.000000 16 C 3.123876 5.264567 7.128974 7.584251 7.356458 17 H 2.890184 5.269784 7.370540 7.762856 7.767384 18 H 2.675525 4.490955 6.232041 6.835924 6.489140 19 C 4.465648 6.496867 8.120167 8.425190 8.057267 20 O 5.168048 7.375418 9.115756 9.287999 9.063350 21 O 5.050211 6.746931 8.046142 8.392873 7.777760 22 Cl 4.543567 6.489015 8.396017 9.200697 8.838623 16 17 18 19 20 16 C 0.000000 17 H 1.072680 0.000000 18 H 1.074220 1.848578 0.000000 19 C 1.521108 2.254139 2.258024 0.000000 20 O 2.363011 2.617008 3.322969 1.257530 0.000000 21 O 2.367040 3.324592 2.630005 1.257418 2.253517 22 Cl 2.253675 2.520844 2.521678 2.912969 3.502811 21 22 21 O 0.000000 22 Cl 3.474617 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 -4.939391 0.735986 0.616257 2 6 0 -3.551819 0.301445 0.207978 3 6 0 -2.684966 1.161124 -0.473183 4 6 0 -1.419550 0.757196 -0.886029 5 6 0 -0.935495 -0.553212 -0.635059 6 8 0 0.247149 -0.959401 -1.030607 7 6 0 -1.819169 -1.409711 0.073452 8 6 0 -3.083420 -0.991408 0.469845 9 1 0 -3.723921 -1.688111 1.004486 10 1 0 -1.484078 -2.417339 0.298645 11 1 0 -0.778712 1.451722 -1.419463 12 1 0 -3.009081 2.175547 -0.690372 13 1 0 -5.002297 1.822105 0.714570 14 1 0 -5.694946 0.434356 -0.118114 15 1 0 -5.231946 0.296642 1.573370 16 6 0 1.885914 0.280737 -0.284929 17 1 0 1.974250 0.578363 -1.311700 18 1 0 1.120495 0.729016 0.320981 19 6 0 2.606717 -0.966813 0.202750 20 8 0 3.369471 -1.526705 -0.625567 21 8 0 2.372714 -1.324266 1.385361 22 17 0 3.386037 1.835800 0.355742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2862848 0.2932231 0.2617335 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 805.5607490998 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001370 -0.000979 0.000159 Ang= -0.19 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. Inv3: Mode=1 IEnd= 12036027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1602 1246. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1331 655. Error on total polarization charges = 0.03111 SCF Done: E(RB3LYP) = -1034.73678269 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0034 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 0.11161787D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.22D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.87D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.76D-01 1.82D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.23D-03 1.36D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.49D-05 8.10D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.49D-08 3.99D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.03D-10 9.06D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.82D-13 5.43D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.68D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012795 0.000003499 0.000001925 2 6 0.000009153 0.000006778 -0.000013563 3 6 -0.000013154 -0.000010296 -0.000004127 4 6 0.000018111 0.000060652 -0.000032967 5 6 0.000068554 0.000001408 0.000168735 6 8 -0.000132753 -0.000315998 0.000113110 7 6 -0.000030076 -0.000065990 -0.000017330 8 6 0.000013472 0.000001418 0.000013997 9 1 -0.000009797 0.000006518 0.000007303 10 1 -0.000012545 -0.000004826 -0.000030931 11 1 0.000003628 -0.000004915 -0.000018163 12 1 -0.000003634 -0.000006425 -0.000006831 13 1 -0.000009907 0.000007845 -0.000004089 14 1 -0.000008949 0.000004372 -0.000007319 15 1 -0.000009987 0.000006026 -0.000001441 16 6 0.000058007 0.000100089 -0.000149692 17 1 0.000016673 -0.000155565 -0.000006926 18 1 0.000144442 0.000063035 0.000088103 19 6 -0.000092909 -0.000172143 0.000026905 20 8 -0.000020433 0.000279620 -0.000076301 21 8 0.000010652 0.000155249 -0.000006174 22 17 0.000014245 0.000039650 -0.000044225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315998 RMS 0.000079948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000731346 RMS 0.000127615 Search for a saddle point. Step number 38 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02305 0.00009 0.00083 0.00638 0.01250 Eigenvalues --- 0.01423 0.01475 0.01631 0.01697 0.01751 Eigenvalues --- 0.01907 0.02124 0.02154 0.02481 0.02761 Eigenvalues --- 0.02787 0.04023 0.04545 0.05709 0.05712 Eigenvalues --- 0.05820 0.06102 0.07024 0.08542 0.08777 Eigenvalues --- 0.10512 0.10952 0.11439 0.11744 0.11843 Eigenvalues --- 0.12552 0.13741 0.14553 0.17692 0.18730 Eigenvalues --- 0.19271 0.19593 0.20541 0.21702 0.22852 Eigenvalues --- 0.29793 0.30063 0.31948 0.32103 0.33068 Eigenvalues --- 0.33400 0.33591 0.34315 0.34444 0.34903 Eigenvalues --- 0.35106 0.35515 0.35972 0.38599 0.42816 Eigenvalues --- 0.43503 0.47205 0.50882 0.52083 0.72330 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61429 -0.54944 -0.24738 0.23196 -0.22311 D42 A32 A34 R14 R15 1 0.20769 -0.16526 -0.16098 -0.13915 -0.12221 RFO step: Lambda0=3.356184788D-07 Lambda=-4.78311063D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02286787 RMS(Int)= 0.00018980 Iteration 2 RMS(Cart)= 0.00029613 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85397 0.00002 0.00000 0.00004 0.00004 2.85402 R2 2.06428 0.00001 0.00000 -0.00001 -0.00001 2.06427 R3 2.07108 -0.00001 0.00000 -0.00005 -0.00005 2.07103 R4 2.06550 0.00002 0.00000 0.00004 0.00004 2.06554 R5 2.64188 0.00002 0.00000 -0.00016 -0.00016 2.64172 R6 2.64524 -0.00003 0.00000 0.00003 0.00003 2.64527 R7 2.62861 0.00007 0.00000 0.00004 0.00004 2.62864 R8 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R9 2.68212 0.00009 0.00000 0.00009 0.00008 2.68221 R10 2.05067 -0.00000 0.00000 -0.00003 -0.00003 2.05064 R11 2.47842 -0.00001 0.00000 0.00038 0.00038 2.47880 R12 2.68345 0.00006 0.00000 0.00002 0.00002 2.68347 R13 4.13134 0.00015 0.00000 0.00097 0.00095 4.13229 R14 4.40213 -0.00006 0.00000 -0.00322 -0.00324 4.39889 R15 4.40767 0.00007 0.00000 0.00313 0.00311 4.41079 R16 2.62559 -0.00003 0.00000 0.00005 0.00005 2.62564 R17 2.05130 -0.00001 0.00000 -0.00003 -0.00003 2.05127 R18 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R19 2.02707 0.00020 0.00000 0.00027 0.00036 2.02743 R20 2.02998 -0.00015 0.00000 -0.00013 -0.00009 2.02989 R21 2.87448 0.00012 0.00000 0.00023 0.00023 2.87471 R22 4.25883 0.00001 0.00000 0.00494 0.00494 4.26377 R23 2.37639 -0.00019 0.00000 -0.00022 -0.00022 2.37617 R24 2.37618 0.00010 0.00000 -0.00005 -0.00005 2.37612 A1 1.94262 -0.00000 0.00000 -0.00027 -0.00027 1.94235 A2 1.95310 0.00004 0.00000 0.00033 0.00033 1.95343 A3 1.94656 -0.00002 0.00000 -0.00001 -0.00001 1.94656 A4 1.86947 -0.00000 0.00000 0.00012 0.00012 1.86959 A5 1.88119 -0.00001 0.00000 -0.00018 -0.00018 1.88101 A6 1.86670 -0.00001 0.00000 0.00000 0.00000 1.86670 A7 2.12289 0.00007 0.00000 0.00005 0.00005 2.12294 A8 2.12070 -0.00004 0.00000 0.00011 0.00011 2.12081 A9 2.03937 -0.00003 0.00000 -0.00013 -0.00013 2.03923 A10 2.12954 0.00002 0.00000 -0.00000 -0.00000 2.12954 A11 2.07876 -0.00002 0.00000 0.00007 0.00007 2.07883 A12 2.07489 -0.00000 0.00000 -0.00007 -0.00007 2.07482 A13 2.12455 0.00000 0.00000 0.00023 0.00023 2.12478 A14 2.09125 -0.00002 0.00000 -0.00042 -0.00042 2.09083 A15 2.06738 0.00002 0.00000 0.00019 0.00019 2.06757 A16 2.14141 0.00021 0.00000 -0.00024 -0.00024 2.14117 A17 2.01847 -0.00008 0.00000 -0.00025 -0.00025 2.01822 A18 2.12330 -0.00013 0.00000 0.00049 0.00049 2.12379 A19 1.97946 -0.00043 0.00000 -0.00752 -0.00754 1.97192 A20 2.09496 -0.00005 0.00000 0.00839 0.00832 2.10328 A21 1.50944 -0.00042 0.00000 -0.00942 -0.00923 1.50021 A22 0.81546 0.00003 0.00000 0.00008 0.00011 0.81557 A23 2.12586 0.00005 0.00000 0.00005 0.00005 2.12591 A24 2.06156 0.00001 0.00000 0.00048 0.00048 2.06204 A25 2.09575 -0.00006 0.00000 -0.00052 -0.00053 2.09523 A26 2.12842 0.00003 0.00000 0.00016 0.00016 2.12858 A27 2.07926 -0.00001 0.00000 0.00000 0.00000 2.07926 A28 2.07549 -0.00002 0.00000 -0.00016 -0.00016 2.07533 A29 1.57012 0.00021 0.00000 0.00641 0.00642 1.57654 A30 2.07464 0.00007 0.00000 0.00017 0.00018 2.07483 A31 2.08912 0.00005 0.00000 -0.00015 -0.00014 2.08898 A32 1.59665 0.00007 0.00000 0.00053 0.00054 1.59718 A33 2.09332 -0.00011 0.00000 0.00131 0.00127 2.09458 A34 1.59679 -0.00005 0.00000 -0.00418 -0.00417 1.59262 A35 1.73083 -0.00008 0.00000 -0.00181 -0.00181 1.72903 A36 2.02796 0.00022 0.00000 0.00019 0.00019 2.02815 A37 2.03365 -0.00012 0.00000 0.00029 0.00029 2.03394 A38 2.22158 -0.00010 0.00000 -0.00047 -0.00047 2.22110 A39 3.30095 0.00013 0.00000 0.00460 0.00461 3.30556 A40 3.13979 0.00001 0.00000 0.00066 0.00065 3.14045 D1 -0.42585 -0.00001 0.00000 0.00665 0.00665 -0.41920 D2 2.73921 -0.00004 0.00000 0.00543 0.00543 2.74464 D3 1.66533 0.00002 0.00000 0.00684 0.00684 1.67216 D4 -1.45280 -0.00001 0.00000 0.00562 0.00562 -1.44718 D5 -2.52750 0.00002 0.00000 0.00706 0.00706 -2.52044 D6 0.63755 -0.00001 0.00000 0.00584 0.00584 0.64340 D7 -3.10947 -0.00009 0.00000 -0.00303 -0.00303 -3.11250 D8 0.02882 -0.00003 0.00000 -0.00224 -0.00224 0.02657 D9 0.00970 -0.00006 0.00000 -0.00186 -0.00186 0.00784 D10 -3.13520 -0.00000 0.00000 -0.00108 -0.00108 -3.13628 D11 3.11749 0.00010 0.00000 0.00250 0.00250 3.11998 D12 -0.03093 0.00003 0.00000 0.00183 0.00183 -0.02911 D13 -0.00172 0.00007 0.00000 0.00134 0.00134 -0.00038 D14 3.13305 0.00001 0.00000 0.00066 0.00066 3.13371 D15 -0.00268 -0.00001 0.00000 -0.00035 -0.00035 -0.00303 D16 3.13308 0.00008 0.00000 0.00057 0.00057 3.13365 D17 -3.14097 -0.00007 0.00000 -0.00113 -0.00113 3.14108 D18 -0.00521 0.00002 0.00000 -0.00021 -0.00021 -0.00542 D19 3.12592 0.00020 0.00000 0.00449 0.00449 3.13041 D20 -0.01187 0.00008 0.00000 0.00298 0.00298 -0.00889 D21 -0.00991 0.00011 0.00000 0.00358 0.00358 -0.00633 D22 3.13548 -0.00001 0.00000 0.00207 0.00207 3.13755 D23 0.99205 -0.00009 0.00000 0.00183 0.00173 0.99378 D24 0.47389 0.00002 0.00000 0.00570 0.00588 0.47977 D25 1.06762 -0.00037 0.00000 -0.01289 -0.01297 1.05465 D26 -2.15356 0.00004 0.00000 0.00343 0.00333 -2.15023 D27 -2.67173 0.00016 0.00000 0.00729 0.00748 -2.66425 D28 -2.07800 -0.00023 0.00000 -0.01129 -0.01137 -2.08937 D29 0.01978 -0.00007 0.00000 -0.00350 -0.00350 0.01628 D30 -3.12770 -0.00000 0.00000 -0.00139 -0.00139 -3.12908 D31 -3.11805 -0.00020 0.00000 -0.00499 -0.00499 -3.12305 D32 0.01765 -0.00013 0.00000 -0.00288 -0.00288 0.01477 D33 2.26188 -0.00073 0.00000 -0.03194 -0.03188 2.23000 D34 -0.01355 -0.00000 0.00000 0.00142 0.00142 -0.01213 D35 3.13485 0.00006 0.00000 0.00209 0.00209 3.13694 D36 3.13404 -0.00007 0.00000 -0.00074 -0.00074 3.13330 D37 -0.00074 -0.00001 0.00000 -0.00007 -0.00007 -0.00081 D38 1.54599 0.00002 0.00000 0.00607 0.00606 1.55204 D39 -1.59353 -0.00009 0.00000 0.00407 0.00406 -1.58947 D40 0.09950 0.00007 0.00000 0.00492 0.00493 0.10442 D41 -3.04002 -0.00004 0.00000 0.00292 0.00293 -3.03709 D42 2.99492 0.00014 0.00000 0.01111 0.01111 3.00602 D43 -0.14460 0.00003 0.00000 0.00911 0.00911 -0.13549 D44 -1.59381 0.00002 0.00000 0.00541 0.00540 -1.58841 D45 1.54986 -0.00009 0.00000 0.00341 0.00340 1.55326 Item Value Threshold Converged? Maximum Force 0.000731 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.106236 0.000006 NO RMS Displacement 0.022935 0.000004 NO Predicted change in Energy=-2.380649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031922 0.083604 0.038414 2 6 0 0.004695 0.024068 1.547075 3 6 0 1.205930 -0.126866 2.245990 4 6 0 1.245475 -0.216757 3.633536 5 6 0 0.065224 -0.156442 4.419643 6 8 0 0.079935 -0.251525 5.727836 7 6 0 -1.145907 0.011911 3.697630 8 6 0 -1.166621 0.091162 2.310619 9 1 0 -2.121059 0.215823 1.805646 10 1 0 -2.072470 0.075165 4.259552 11 1 0 2.197695 -0.340898 4.138928 12 1 0 2.138342 -0.178063 1.689887 13 1 0 0.925780 0.415699 -0.368747 14 1 0 -0.248856 -0.895063 -0.404569 15 1 0 -0.802546 0.772345 -0.317258 16 6 0 1.347792 1.254864 6.679178 17 1 0 1.954352 0.409143 6.939738 18 1 0 1.420101 1.659028 5.686571 19 6 0 0.196532 1.664205 7.585372 20 8 0 0.094815 1.038080 8.671058 21 8 0 -0.546215 2.588597 7.167215 22 17 0 2.919153 2.688964 7.430862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510280 0.000000 3 C 2.539678 1.397937 0.000000 4 C 3.827122 2.439436 1.391017 0.000000 5 C 4.388876 2.878870 2.454966 1.419364 0.000000 6 O 5.700381 4.190510 3.661511 2.397037 1.311726 7 C 3.825699 2.439041 2.767247 2.403144 1.420029 8 C 2.539787 1.399815 2.383424 2.768236 2.454940 9 H 2.739542 2.149991 3.373455 3.855108 3.428031 10 H 4.688488 3.416834 3.852682 3.389081 2.156156 11 H 4.686748 3.414696 2.147701 1.085152 2.158763 12 H 2.739686 2.147953 1.086859 2.139271 3.427806 13 H 1.092364 2.161515 2.685090 4.064539 4.898631 14 H 1.095940 2.172097 3.119614 4.358832 4.890525 15 H 1.093037 2.165017 3.378283 4.558672 4.904478 16 C 6.882965 5.445847 4.645693 3.384091 2.956732 17 H 7.188847 5.747195 4.783170 3.438783 3.199932 18 H 6.040861 4.670320 3.882382 2.786399 2.595521 19 C 7.714082 6.260022 5.721523 4.500589 3.654290 20 O 8.686175 7.196351 6.623684 5.317449 4.416139 21 O 7.573591 6.202119 5.887462 4.854590 3.931698 22 Cl 8.375263 7.086232 6.143854 5.065975 5.030774 6 7 8 9 10 6 O 0.000000 7 C 2.386173 0.000000 8 C 3.653588 1.389428 0.000000 9 H 4.521765 2.138248 1.086964 0.000000 10 H 2.625915 1.085484 2.149223 2.458414 0.000000 11 H 2.649061 3.391001 3.853311 4.940220 4.292082 12 H 4.532932 3.854013 3.373510 4.279141 4.939458 13 H 6.191039 4.581523 3.415036 3.748488 5.525090 14 H 6.174839 4.295968 3.031036 3.102299 5.101072 15 H 6.194372 4.100669 2.739033 2.560257 4.800621 16 C 2.186715 4.080820 5.173082 6.071560 4.352525 17 H 2.327794 4.503405 5.591987 6.557838 4.848735 18 H 2.334087 3.640505 4.532812 5.448324 4.091829 19 C 2.670965 4.432466 5.670597 6.393298 4.328336 20 O 3.213387 5.227561 6.553095 7.260860 5.008564 21 O 3.245021 4.363136 5.496236 6.070964 4.135371 22 Cl 4.428085 6.134195 7.046915 7.947529 6.465714 11 12 13 14 15 11 H 0.000000 12 H 2.455166 0.000000 13 H 4.744401 2.461876 0.000000 14 H 5.189997 3.255695 1.760441 0.000000 15 H 5.486196 3.685204 1.765491 1.759104 0.000000 16 C 3.117958 5.250836 7.110242 7.573040 7.335318 17 H 2.909693 5.285792 7.380511 7.777784 7.771511 18 H 2.645667 4.456933 6.201378 6.812546 6.463151 19 C 4.461285 6.474667 8.084465 8.401629 8.015306 20 O 5.183039 7.375077 9.099227 9.285589 9.036908 21 O 5.028071 6.697938 7.979910 8.340037 7.705959 22 Cl 4.531821 6.464387 8.365116 9.180170 8.806693 16 17 18 19 20 16 C 0.000000 17 H 1.072871 0.000000 18 H 1.074173 1.848801 0.000000 19 C 1.521232 2.254319 2.258892 0.000000 20 O 2.363161 2.617424 3.324023 1.257416 0.000000 21 O 2.367337 3.324846 2.631122 1.257389 2.253124 22 Cl 2.256291 2.523813 2.520015 2.913189 3.498627 21 22 21 O 0.000000 22 Cl 3.476832 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 -4.919366 0.742313 0.639227 2 6 0 -3.538308 0.303737 0.213465 3 6 0 -2.673203 1.164661 -0.468173 4 6 0 -1.412780 0.758425 -0.893891 5 6 0 -0.931916 -0.555652 -0.656056 6 8 0 0.248131 -0.961928 -1.059854 7 6 0 -1.815046 -1.414586 0.050200 8 6 0 -3.074128 -0.993639 0.460110 9 1 0 -3.713560 -1.691863 0.994059 10 1 0 -1.483463 -2.425685 0.264693 11 1 0 -0.773293 1.454597 -1.426766 12 1 0 -2.994313 2.182235 -0.674801 13 1 0 -4.976640 1.828367 0.741528 14 1 0 -5.684837 0.445861 -0.086896 15 1 0 -5.202288 0.301425 1.598551 16 6 0 1.883295 0.274622 -0.298997 17 1 0 1.992406 0.555942 -1.328563 18 1 0 1.111184 0.738235 0.286455 19 6 0 2.591403 -0.966872 0.221984 20 8 0 3.372858 -1.538249 -0.580482 21 8 0 2.331333 -1.307475 1.404093 22 17 0 3.379207 1.834944 0.347911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794366 0.2949243 0.2632690 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 806.0830510671 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 0.000518 0.000456 Ang= 0.19 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. Inv3: Mode=1 IEnd= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1679 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1625 1227. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680224 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0034 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 0.11133337D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.21D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.87D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.68D-01 1.79D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.26D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.51D-05 8.19D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.56D-08 4.08D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.06D-10 9.01D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.88D-13 4.80D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.73D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013188 -0.000006896 0.000002144 2 6 -0.000006526 -0.000003056 0.000000830 3 6 -0.000006555 -0.000003299 -0.000000578 4 6 0.000000840 0.000001634 -0.000010441 5 6 -0.000003236 0.000004089 -0.000000497 6 8 0.000042092 -0.000020277 0.000006501 7 6 0.000000301 -0.000000290 0.000003650 8 6 -0.000005302 -0.000004820 0.000007206 9 1 -0.000007079 -0.000004135 0.000008563 10 1 0.000002376 -0.000001867 0.000008965 11 1 0.000004130 0.000002151 -0.000011015 12 1 -0.000006600 -0.000001306 -0.000005272 13 1 -0.000014220 -0.000005436 -0.000002289 14 1 -0.000013661 -0.000005921 0.000003578 15 1 -0.000014235 -0.000005686 0.000003879 16 6 0.000041285 -0.000032614 -0.000047703 17 1 -0.000004968 0.000035521 0.000009427 18 1 -0.000005859 -0.000003286 0.000014954 19 6 -0.000033196 0.000055549 -0.000024162 20 8 -0.000017978 -0.000051738 0.000003177 21 8 0.000031782 0.000040030 0.000045323 22 17 0.000029797 0.000011655 -0.000016239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055549 RMS 0.000019230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064907 RMS 0.000017086 Search for a saddle point. Step number 39 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02299 0.00008 0.00053 0.00533 0.00844 Eigenvalues --- 0.01403 0.01462 0.01598 0.01732 0.01783 Eigenvalues --- 0.01912 0.02119 0.02145 0.02468 0.02760 Eigenvalues --- 0.02788 0.04199 0.04662 0.05713 0.05758 Eigenvalues --- 0.05818 0.06075 0.07179 0.08456 0.08714 Eigenvalues --- 0.10464 0.10942 0.11701 0.11745 0.11842 Eigenvalues --- 0.12552 0.13737 0.14553 0.17643 0.18645 Eigenvalues --- 0.19269 0.19593 0.20549 0.21610 0.22753 Eigenvalues --- 0.29740 0.29891 0.31939 0.32108 0.33061 Eigenvalues --- 0.33400 0.33633 0.34312 0.34440 0.34903 Eigenvalues --- 0.35102 0.35516 0.35945 0.38531 0.42803 Eigenvalues --- 0.43512 0.47190 0.50818 0.52041 0.72341 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61559 -0.54802 -0.24437 0.23484 -0.22202 D42 A32 A34 R14 R15 1 0.21249 -0.16384 -0.16284 -0.13697 -0.12624 RFO step: Lambda0=4.296215151D-09 Lambda=-1.87811469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537916 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85402 -0.00000 0.00000 -0.00001 -0.00001 2.85400 R2 2.06427 -0.00000 0.00000 -0.00003 -0.00003 2.06424 R3 2.07103 0.00000 0.00000 -0.00001 -0.00001 2.07102 R4 2.06554 -0.00000 0.00000 0.00005 0.00005 2.06559 R5 2.64172 0.00000 0.00000 -0.00007 -0.00007 2.64164 R6 2.64527 -0.00000 0.00000 0.00007 0.00007 2.64533 R7 2.62864 0.00000 0.00000 0.00007 0.00007 2.62872 R8 2.05387 0.00000 0.00000 -0.00000 -0.00000 2.05386 R9 2.68221 0.00001 0.00000 -0.00001 -0.00001 2.68220 R10 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R11 2.47880 0.00001 0.00000 -0.00004 -0.00004 2.47876 R12 2.68347 -0.00000 0.00000 0.00011 0.00011 2.68358 R13 4.13229 0.00001 0.00000 0.00031 0.00030 4.13260 R14 4.39889 -0.00003 0.00000 -0.00121 -0.00121 4.39768 R15 4.41079 0.00002 0.00000 0.00060 0.00060 4.41138 R16 2.62564 -0.00001 0.00000 -0.00009 -0.00009 2.62555 R17 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R18 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R19 2.02743 -0.00002 0.00000 -0.00014 -0.00014 2.02729 R20 2.02989 -0.00002 0.00000 0.00000 0.00000 2.02989 R21 2.87471 0.00006 0.00000 0.00026 0.00026 2.87497 R22 4.26377 0.00002 0.00000 -0.00019 -0.00019 4.26358 R23 2.37617 0.00003 0.00000 0.00003 0.00003 2.37620 R24 2.37612 -0.00000 0.00000 -0.00004 -0.00004 2.37608 A1 1.94235 0.00000 0.00000 -0.00009 -0.00009 1.94226 A2 1.95343 -0.00000 0.00000 -0.00007 -0.00007 1.95336 A3 1.94656 -0.00000 0.00000 0.00015 0.00015 1.94671 A4 1.86959 -0.00000 0.00000 0.00010 0.00010 1.86969 A5 1.88101 0.00000 0.00000 -0.00001 -0.00001 1.88100 A6 1.86670 0.00000 0.00000 -0.00008 -0.00008 1.86662 A7 2.12294 0.00001 0.00000 0.00010 0.00010 2.12305 A8 2.12081 -0.00001 0.00000 -0.00009 -0.00009 2.12072 A9 2.03923 -0.00000 0.00000 -0.00001 -0.00001 2.03922 A10 2.12954 0.00000 0.00000 0.00004 0.00004 2.12958 A11 2.07883 -0.00000 0.00000 -0.00002 -0.00002 2.07881 A12 2.07482 -0.00000 0.00000 -0.00002 -0.00002 2.07480 A13 2.12478 -0.00000 0.00000 -0.00002 -0.00002 2.12476 A14 2.09083 -0.00000 0.00000 -0.00011 -0.00011 2.09072 A15 2.06757 0.00001 0.00000 0.00013 0.00013 2.06770 A16 2.14117 0.00004 0.00000 0.00016 0.00016 2.14133 A17 2.01822 -0.00001 0.00000 -0.00006 -0.00006 2.01816 A18 2.12379 -0.00004 0.00000 -0.00010 -0.00010 2.12369 A19 1.97192 0.00004 0.00000 0.00218 0.00218 1.97409 A20 2.10328 0.00004 0.00000 0.00518 0.00517 2.10846 A21 1.50021 0.00005 0.00000 0.00185 0.00186 1.50207 A22 0.81557 -0.00000 0.00000 0.00009 0.00009 0.81566 A23 2.12591 0.00001 0.00000 0.00006 0.00006 2.12597 A24 2.06204 -0.00000 0.00000 -0.00005 -0.00005 2.06200 A25 2.09523 -0.00000 0.00000 -0.00001 -0.00001 2.09521 A26 2.12858 -0.00000 0.00000 -0.00002 -0.00002 2.12855 A27 2.07926 0.00000 0.00000 0.00002 0.00002 2.07928 A28 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A29 1.57654 0.00002 0.00000 0.00014 0.00014 1.57668 A30 2.07483 0.00001 0.00000 0.00025 0.00025 2.07508 A31 2.08898 -0.00000 0.00000 -0.00035 -0.00035 2.08863 A32 1.59718 -0.00002 0.00000 -0.00048 -0.00048 1.59670 A33 2.09458 -0.00001 0.00000 -0.00001 -0.00001 2.09457 A34 1.59262 -0.00000 0.00000 0.00037 0.00037 1.59299 A35 1.72903 0.00002 0.00000 0.00059 0.00059 1.72961 A36 2.02815 -0.00002 0.00000 -0.00022 -0.00022 2.02793 A37 2.03394 0.00004 0.00000 0.00021 0.00021 2.03415 A38 2.22110 -0.00001 0.00000 0.00001 0.00001 2.22111 A39 3.30556 0.00003 0.00000 0.00073 0.00073 3.30629 A40 3.14045 -0.00002 0.00000 -0.00106 -0.00106 3.13939 D1 -0.41920 -0.00000 0.00000 0.00733 0.00733 -0.41187 D2 2.74464 0.00000 0.00000 0.00740 0.00740 2.75204 D3 1.67216 -0.00000 0.00000 0.00734 0.00734 1.67951 D4 -1.44718 0.00000 0.00000 0.00742 0.00742 -1.43976 D5 -2.52044 -0.00000 0.00000 0.00730 0.00730 -2.51314 D6 0.64340 0.00000 0.00000 0.00737 0.00737 0.65077 D7 -3.11250 0.00001 0.00000 0.00037 0.00037 -3.11212 D8 0.02657 0.00000 0.00000 0.00015 0.00015 0.02672 D9 0.00784 0.00000 0.00000 0.00030 0.00030 0.00814 D10 -3.13628 0.00000 0.00000 0.00007 0.00007 -3.13620 D11 3.11998 -0.00001 0.00000 -0.00041 -0.00041 3.11957 D12 -0.02911 -0.00000 0.00000 -0.00019 -0.00019 -0.02930 D13 -0.00038 -0.00000 0.00000 -0.00034 -0.00034 -0.00072 D14 3.13371 0.00000 0.00000 -0.00012 -0.00012 3.13359 D15 -0.00303 0.00000 0.00000 0.00025 0.00025 -0.00278 D16 3.13365 -0.00001 0.00000 -0.00028 -0.00028 3.13337 D17 3.14108 0.00000 0.00000 0.00048 0.00048 3.14156 D18 -0.00542 -0.00000 0.00000 -0.00006 -0.00006 -0.00548 D19 3.13041 -0.00002 0.00000 -0.00140 -0.00140 3.12901 D20 -0.00889 -0.00001 0.00000 -0.00073 -0.00073 -0.00962 D21 -0.00633 -0.00001 0.00000 -0.00087 -0.00087 -0.00720 D22 3.13755 0.00000 0.00000 -0.00020 -0.00020 3.13735 D23 0.99378 0.00001 0.00000 0.00032 0.00031 0.99410 D24 0.47977 -0.00000 0.00000 0.00020 0.00021 0.47998 D25 1.05465 0.00001 0.00000 -0.00282 -0.00283 1.05182 D26 -2.15023 -0.00000 0.00000 -0.00040 -0.00040 -2.15063 D27 -2.66425 -0.00001 0.00000 -0.00051 -0.00050 -2.66475 D28 -2.08937 -0.00000 0.00000 -0.00354 -0.00354 -2.09291 D29 0.01628 0.00001 0.00000 0.00069 0.00069 0.01697 D30 -3.12908 -0.00000 0.00000 0.00017 0.00017 -3.12891 D31 -3.12305 0.00002 0.00000 0.00135 0.00135 -3.12170 D32 0.01477 0.00001 0.00000 0.00084 0.00084 0.01561 D33 2.23000 -0.00001 0.00000 -0.00690 -0.00690 2.22310 D34 -0.01213 -0.00000 0.00000 -0.00017 -0.00017 -0.01230 D35 3.13694 -0.00000 0.00000 -0.00039 -0.00039 3.13655 D36 3.13330 0.00001 0.00000 0.00035 0.00035 3.13366 D37 -0.00081 0.00000 0.00000 0.00013 0.00013 -0.00068 D38 1.55204 -0.00004 0.00000 -0.00517 -0.00517 1.54687 D39 -1.58947 -0.00004 0.00000 -0.00528 -0.00528 -1.59475 D40 0.10442 -0.00003 0.00000 -0.00440 -0.00440 0.10002 D41 -3.03709 -0.00003 0.00000 -0.00451 -0.00451 -3.04160 D42 3.00602 -0.00003 0.00000 -0.00489 -0.00489 3.00113 D43 -0.13549 -0.00003 0.00000 -0.00499 -0.00500 -0.14049 D44 -1.58841 -0.00002 0.00000 -0.00411 -0.00411 -1.59251 D45 1.55326 -0.00002 0.00000 -0.00421 -0.00421 1.54905 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.023255 0.000006 NO RMS Displacement 0.005378 0.000004 NO Predicted change in Energy=-9.369015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034668 0.082635 0.037625 2 6 0 0.003992 0.024053 1.546268 3 6 0 1.206291 -0.124256 2.243835 4 6 0 1.247657 -0.213691 3.631397 5 6 0 0.068178 -0.155848 4.418840 6 8 0 0.084252 -0.252061 5.726911 7 6 0 -1.144080 0.010490 3.698138 8 6 0 -1.166574 0.089363 2.311180 9 1 0 -2.121845 0.212079 1.807296 10 1 0 -2.070121 0.071990 4.261115 11 1 0 2.200756 -0.336030 4.135572 12 1 0 2.138138 -0.173933 1.686652 13 1 0 0.924220 0.409166 -0.371194 14 1 0 -0.257678 -0.895189 -0.404189 15 1 0 -0.802059 0.775277 -0.317539 16 6 0 1.349249 1.254101 6.682780 17 1 0 1.952577 0.407474 6.947572 18 1 0 1.427326 1.656925 5.690064 19 6 0 0.193870 1.666431 7.582581 20 8 0 0.082509 1.037946 8.665975 21 8 0 -0.542055 2.595228 7.162194 22 17 0 2.920289 2.684893 7.441102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510274 0.000000 3 C 2.539713 1.397898 0.000000 4 C 3.827187 2.439464 1.391057 0.000000 5 C 4.388906 2.878916 2.454984 1.419360 0.000000 6 O 5.700363 4.190521 3.661575 2.397116 1.311703 7 C 3.825618 2.439016 2.767200 2.403146 1.420088 8 C 2.539746 1.399851 2.383413 2.768271 2.454989 9 H 2.739489 2.150040 3.373452 3.855148 3.428081 10 H 4.688395 3.416817 3.852636 3.389071 2.156180 11 H 4.686744 3.414664 2.147669 1.085154 2.158841 12 H 2.739744 2.147902 1.086857 2.139292 3.427814 13 H 1.092347 2.161432 2.683743 4.063655 4.898620 14 H 1.095935 2.172040 3.122430 4.360783 4.890237 15 H 1.093062 2.165140 3.376872 4.557794 4.904854 16 C 6.888080 5.450367 4.650220 3.387576 2.958805 17 H 7.197362 5.754831 4.792163 3.446705 3.203557 18 H 6.046973 4.675810 3.885610 2.787400 2.597969 19 C 7.712781 6.258637 5.721343 4.500798 3.653184 20 O 8.681864 7.191966 6.622498 5.317061 4.411746 21 O 7.571661 6.200624 5.885794 4.853825 3.932785 22 Cl 8.385403 7.094641 6.151479 5.070832 5.033728 6 7 8 9 10 6 O 0.000000 7 C 2.386138 0.000000 8 C 3.653540 1.389381 0.000000 9 H 4.521690 2.138211 1.086969 0.000000 10 H 2.625812 1.085485 2.149173 2.458359 0.000000 11 H 2.649340 3.391070 3.853347 4.940261 4.292160 12 H 4.533017 3.853964 3.373497 4.279137 4.939411 13 H 6.191095 4.582168 3.415966 3.750090 5.526124 14 H 6.174214 4.293606 3.027981 3.097068 5.097592 15 H 6.194865 4.102138 2.741079 2.563972 4.802777 16 C 2.186876 4.083056 5.176569 6.074920 4.353613 17 H 2.327152 4.506185 5.597002 6.562129 4.848887 18 H 2.334402 3.645634 4.538990 5.455281 4.097078 19 C 2.671355 4.429576 5.667946 6.389960 4.324354 20 O 3.209706 5.219156 6.545490 7.251394 4.996967 21 O 3.249515 4.363827 5.495609 6.070426 4.137388 22 Cl 4.428008 6.138510 7.053745 7.954728 6.468676 11 12 13 14 15 11 H 0.000000 12 H 2.455078 0.000000 13 H 4.742974 2.459335 0.000000 14 H 5.192879 3.260638 1.760486 0.000000 15 H 5.484716 3.682735 1.765490 1.759067 0.000000 16 C 3.121194 5.255752 7.117100 7.578047 7.339065 17 H 2.919201 5.296201 7.390660 7.786562 7.778505 18 H 2.643201 4.459216 6.208773 6.818537 6.468289 19 C 4.463106 6.475268 8.085583 8.399660 8.012361 20 O 5.186456 7.375988 9.098036 9.280119 9.030779 21 O 5.027497 6.695763 7.980023 8.337508 7.702352 22 Cl 4.535441 6.472893 8.378257 9.190487 8.814705 16 17 18 19 20 16 C 0.000000 17 H 1.072798 0.000000 18 H 1.074174 1.848876 0.000000 19 C 1.521368 2.254165 2.259009 0.000000 20 O 2.363136 2.616784 3.323810 1.257433 0.000000 21 O 2.367592 3.324984 2.631737 1.257368 2.253123 22 Cl 2.256188 2.523227 2.520276 2.913871 3.502248 21 22 21 O 0.000000 22 Cl 3.474717 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 -4.921531 0.739195 0.640677 2 6 0 -3.539745 0.303489 0.214348 3 6 0 -2.674625 1.167805 -0.462884 4 6 0 -1.413644 0.764124 -0.889508 5 6 0 -0.932361 -0.550811 -0.657358 6 8 0 0.247513 -0.955323 -1.063356 7 6 0 -1.815364 -1.413093 0.045083 8 6 0 -3.074902 -0.994632 0.455976 9 1 0 -3.714283 -1.695501 0.986518 10 1 0 -1.483405 -2.424957 0.255350 11 1 0 -0.774361 1.462987 -1.419099 12 1 0 -2.996217 2.186038 -0.665466 13 1 0 -4.981687 1.825327 0.740280 14 1 0 -5.686974 0.438683 -0.083798 15 1 0 -5.202201 0.299970 1.601453 16 6 0 1.886226 0.275252 -0.299986 17 1 0 1.998387 0.554350 -1.329753 18 1 0 1.114877 0.742722 0.283402 19 6 0 2.588231 -0.968654 0.223888 20 8 0 3.364687 -1.547127 -0.578372 21 8 0 2.328837 -1.303824 1.407674 22 17 0 3.387285 1.830854 0.346008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2804270 0.2946685 0.2631100 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 805.9924595664 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000442 -0.000047 0.000373 Ang= -0.07 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. Inv3: Mode=1 IEnd= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1551 1130. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1689 247. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680358 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 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 0.11254000D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.22D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.86D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.72D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.25D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.48D-05 8.26D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.61D-08 4.12D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.07D-10 8.93D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.90D-13 4.82D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.76D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012151 -0.000003196 0.000001667 2 6 -0.000006259 -0.000003642 0.000002570 3 6 -0.000005781 -0.000000280 -0.000002625 4 6 0.000000833 0.000000778 -0.000003944 5 6 0.000002185 -0.000000583 -0.000002774 6 8 0.000006071 -0.000009423 0.000009763 7 6 0.000001377 -0.000000718 0.000004945 8 6 -0.000004470 -0.000001604 0.000004992 9 1 -0.000006621 -0.000003773 0.000008396 10 1 0.000000896 -0.000002095 0.000006545 11 1 0.000003059 0.000002177 -0.000006642 12 1 -0.000006372 0.000000427 -0.000005532 13 1 -0.000013906 -0.000002340 -0.000001969 14 1 -0.000012688 -0.000003403 0.000003034 15 1 -0.000014059 -0.000004068 0.000003480 16 6 0.000010119 0.000004504 -0.000004073 17 1 0.000006750 0.000005182 -0.000003055 18 1 0.000005692 0.000001481 -0.000001159 19 6 0.000015015 -0.000002380 0.000000397 20 8 0.000007126 0.000010206 -0.000001366 21 8 0.000004299 0.000005605 -0.000001354 22 17 0.000018885 0.000007143 -0.000011297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018885 RMS 0.000006436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032289 RMS 0.000005493 Search for a saddle point. Step number 40 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02308 0.00007 0.00037 0.00307 0.00748 Eigenvalues --- 0.01403 0.01456 0.01571 0.01720 0.01763 Eigenvalues --- 0.01904 0.02109 0.02141 0.02459 0.02758 Eigenvalues --- 0.02787 0.04109 0.04583 0.05712 0.05730 Eigenvalues --- 0.05817 0.06044 0.07107 0.08355 0.08708 Eigenvalues --- 0.10451 0.10944 0.11598 0.11743 0.11842 Eigenvalues --- 0.12552 0.13732 0.14552 0.17623 0.18606 Eigenvalues --- 0.19269 0.19594 0.20542 0.21575 0.22556 Eigenvalues --- 0.29692 0.29862 0.31942 0.32108 0.33055 Eigenvalues --- 0.33387 0.33603 0.34310 0.34437 0.34902 Eigenvalues --- 0.35101 0.35518 0.35946 0.38504 0.42794 Eigenvalues --- 0.43514 0.47191 0.50784 0.52039 0.72316 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61658 0.54846 0.24352 -0.23455 0.22099 D42 A32 A34 R14 R15 1 -0.21203 0.16444 0.16211 0.13600 0.12497 RFO step: Lambda0=2.508748244D-11 Lambda=-3.16919253D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405354 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00000 0.00000 -0.00001 -0.00001 2.85400 R2 2.06424 -0.00000 0.00000 -0.00001 -0.00001 2.06423 R3 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07101 R4 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R5 2.64164 0.00000 0.00000 -0.00001 -0.00001 2.64163 R6 2.64533 -0.00000 0.00000 0.00001 0.00001 2.64534 R7 2.62872 0.00000 0.00000 0.00002 0.00002 2.62874 R8 2.05386 0.00000 0.00000 -0.00000 -0.00000 2.05386 R9 2.68220 0.00001 0.00000 -0.00001 -0.00001 2.68219 R10 2.05064 0.00000 0.00000 0.00002 0.00002 2.05066 R11 2.47876 0.00001 0.00000 0.00005 0.00005 2.47881 R12 2.68358 0.00000 0.00000 0.00000 0.00000 2.68358 R13 4.13260 0.00001 0.00000 0.00013 0.00013 4.13273 R14 4.39768 -0.00000 0.00000 -0.00083 -0.00084 4.39684 R15 4.41138 0.00000 0.00000 0.00014 0.00014 4.41152 R16 2.62555 -0.00000 0.00000 -0.00002 -0.00002 2.62553 R17 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R18 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02729 0.00000 0.00000 -0.00004 -0.00004 2.02726 R20 2.02989 -0.00000 0.00000 0.00001 0.00001 2.02991 R21 2.87497 0.00001 0.00000 0.00006 0.00006 2.87503 R22 4.26358 0.00001 0.00000 0.00052 0.00052 4.26410 R23 2.37620 -0.00000 0.00000 0.00001 0.00001 2.37621 R24 2.37608 0.00001 0.00000 -0.00001 -0.00001 2.37607 A1 1.94226 0.00000 0.00000 -0.00001 -0.00001 1.94225 A2 1.95336 0.00000 0.00000 -0.00003 -0.00003 1.95333 A3 1.94671 -0.00000 0.00000 0.00003 0.00003 1.94674 A4 1.86969 0.00000 0.00000 0.00003 0.00003 1.86971 A5 1.88100 -0.00000 0.00000 0.00001 0.00001 1.88101 A6 1.86662 -0.00000 0.00000 -0.00002 -0.00002 1.86660 A7 2.12305 0.00000 0.00000 0.00003 0.00003 2.12307 A8 2.12072 -0.00000 0.00000 -0.00004 -0.00004 2.12067 A9 2.03922 -0.00000 0.00000 0.00002 0.00002 2.03924 A10 2.12958 0.00000 0.00000 -0.00001 -0.00001 2.12957 A11 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A12 2.07480 0.00000 0.00000 0.00001 0.00001 2.07481 A13 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A14 2.09072 -0.00000 0.00000 -0.00002 -0.00002 2.09070 A15 2.06770 0.00000 0.00000 0.00003 0.00003 2.06772 A16 2.14133 0.00002 0.00000 -0.00002 -0.00002 2.14131 A17 2.01816 -0.00000 0.00000 -0.00000 -0.00000 2.01816 A18 2.12369 -0.00001 0.00000 0.00002 0.00002 2.12371 A19 1.97409 -0.00001 0.00000 0.00044 0.00044 1.97453 A20 2.10846 0.00001 0.00000 0.00384 0.00383 2.11229 A21 1.50207 -0.00001 0.00000 0.00006 0.00007 1.50214 A22 0.81566 0.00000 0.00000 0.00009 0.00009 0.81575 A23 2.12597 0.00000 0.00000 0.00002 0.00002 2.12599 A24 2.06200 -0.00000 0.00000 0.00001 0.00001 2.06200 A25 2.09521 -0.00000 0.00000 -0.00003 -0.00003 2.09519 A26 2.12855 0.00000 0.00000 -0.00002 -0.00002 2.12853 A27 2.07928 0.00000 0.00000 0.00001 0.00001 2.07929 A28 2.07533 -0.00000 0.00000 0.00001 0.00001 2.07534 A29 1.57668 0.00000 0.00000 0.00066 0.00066 1.57734 A30 2.07508 0.00000 0.00000 0.00010 0.00010 2.07518 A31 2.08863 0.00000 0.00000 -0.00016 -0.00016 2.08847 A32 1.59670 -0.00000 0.00000 -0.00027 -0.00027 1.59643 A33 2.09457 -0.00001 0.00000 0.00010 0.00010 2.09467 A34 1.59299 -0.00000 0.00000 -0.00012 -0.00012 1.59287 A35 1.72961 0.00001 0.00000 0.00022 0.00022 1.72984 A36 2.02793 0.00001 0.00000 -0.00002 -0.00002 2.02790 A37 2.03415 -0.00001 0.00000 0.00010 0.00010 2.03425 A38 2.22111 -0.00001 0.00000 -0.00008 -0.00008 2.22103 A39 3.30629 0.00001 0.00000 0.00088 0.00089 3.30718 A40 3.13939 -0.00000 0.00000 -0.00041 -0.00041 3.13898 D1 -0.41187 -0.00000 0.00000 0.00160 0.00160 -0.41028 D2 2.75204 -0.00000 0.00000 0.00160 0.00160 2.75364 D3 1.67951 0.00000 0.00000 0.00160 0.00160 1.68111 D4 -1.43976 -0.00000 0.00000 0.00161 0.00161 -1.43816 D5 -2.51314 0.00000 0.00000 0.00158 0.00158 -2.51156 D6 0.65077 -0.00000 0.00000 0.00158 0.00158 0.65236 D7 -3.11212 -0.00000 0.00000 0.00008 0.00008 -3.11205 D8 0.02672 -0.00000 0.00000 0.00003 0.00003 0.02675 D9 0.00814 -0.00000 0.00000 0.00007 0.00007 0.00821 D10 -3.13620 0.00000 0.00000 0.00003 0.00003 -3.13617 D11 3.11957 0.00000 0.00000 -0.00012 -0.00012 3.11945 D12 -0.02930 0.00000 0.00000 -0.00004 -0.00004 -0.02934 D13 -0.00072 0.00000 0.00000 -0.00012 -0.00012 -0.00084 D14 3.13359 0.00000 0.00000 -0.00004 -0.00004 3.13356 D15 -0.00278 -0.00000 0.00000 0.00008 0.00008 -0.00270 D16 3.13337 0.00000 0.00000 -0.00004 -0.00004 3.13333 D17 3.14156 -0.00000 0.00000 0.00012 0.00012 -3.14150 D18 -0.00548 0.00000 0.00000 -0.00000 -0.00000 -0.00548 D19 3.12901 0.00001 0.00000 -0.00031 -0.00031 3.12870 D20 -0.00962 0.00000 0.00000 -0.00018 -0.00018 -0.00980 D21 -0.00720 0.00000 0.00000 -0.00018 -0.00018 -0.00739 D22 3.13735 -0.00000 0.00000 -0.00006 -0.00006 3.13729 D23 0.99410 -0.00000 0.00000 0.00307 0.00307 0.99716 D24 0.47998 0.00000 0.00000 0.00352 0.00353 0.48351 D25 1.05182 -0.00001 0.00000 -0.00031 -0.00032 1.05151 D26 -2.15063 0.00000 0.00000 0.00294 0.00293 -2.14770 D27 -2.66475 0.00001 0.00000 0.00339 0.00340 -2.66136 D28 -2.09291 -0.00001 0.00000 -0.00044 -0.00045 -2.09336 D29 0.01697 -0.00000 0.00000 0.00014 0.00014 0.01711 D30 -3.12891 -0.00000 0.00000 0.00004 0.00004 -3.12887 D31 -3.12170 -0.00001 0.00000 0.00026 0.00026 -3.12143 D32 0.01561 -0.00000 0.00000 0.00016 0.00016 0.01577 D33 2.22310 -0.00003 0.00000 -0.00739 -0.00739 2.21571 D34 -0.01230 -0.00000 0.00000 0.00001 0.00001 -0.01229 D35 3.13655 0.00000 0.00000 -0.00007 -0.00007 3.13648 D36 3.13366 -0.00000 0.00000 0.00011 0.00011 3.13377 D37 -0.00068 -0.00000 0.00000 0.00003 0.00003 -0.00064 D38 1.54687 -0.00000 0.00000 -0.00128 -0.00128 1.54559 D39 -1.59475 -0.00000 0.00000 -0.00140 -0.00140 -1.59615 D40 0.10002 0.00000 0.00000 -0.00110 -0.00110 0.09892 D41 -3.04160 0.00000 0.00000 -0.00122 -0.00122 -3.04282 D42 3.00113 -0.00000 0.00000 -0.00089 -0.00089 3.00025 D43 -0.14049 -0.00000 0.00000 -0.00101 -0.00101 -0.14150 D44 -1.59251 -0.00000 0.00000 -0.00087 -0.00087 -1.59339 D45 1.54905 0.00000 0.00000 -0.00100 -0.00100 1.54805 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.017460 0.000006 NO RMS Displacement 0.004054 0.000004 NO Predicted change in Energy=-1.584471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036703 0.084257 0.038091 2 6 0 0.003723 0.024491 1.546638 3 6 0 1.206827 -0.124225 2.242712 4 6 0 1.249769 -0.214833 3.630162 5 6 0 0.071159 -0.157940 4.418964 6 8 0 0.088707 -0.255605 5.726933 7 6 0 -1.141917 0.008960 3.699767 8 6 0 -1.165995 0.089062 2.312918 9 1 0 -2.121848 0.212096 1.810217 10 1 0 -2.067343 0.069807 4.263822 11 1 0 2.203470 -0.337495 4.133140 12 1 0 2.138042 -0.173322 1.684428 13 1 0 0.922164 0.409674 -0.371651 14 1 0 -0.261709 -0.892917 -0.404144 15 1 0 -0.803514 0.778280 -0.315643 16 6 0 1.349671 1.253091 6.684296 17 1 0 1.951215 0.406793 6.954073 18 1 0 1.432269 1.653144 5.690818 19 6 0 0.190900 1.668769 7.578230 20 8 0 0.073984 1.042579 8.662372 21 8 0 -0.541919 2.597788 7.152955 22 17 0 2.919274 2.684590 7.445076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.539722 1.397890 0.000000 4 C 3.827197 2.439463 1.391068 0.000000 5 C 4.388889 2.878904 2.454985 1.419355 0.000000 6 O 5.700365 4.190531 3.661591 2.397118 1.311727 7 C 3.825577 2.438996 2.767191 2.403142 1.420089 8 C 2.539717 1.399855 2.383422 2.768284 2.454993 9 H 2.739453 2.150051 3.373461 3.855161 3.428085 10 H 4.688337 3.416790 3.852625 3.389067 2.156184 11 H 4.686756 3.414662 2.147673 1.085163 2.158862 12 H 2.739761 2.147891 1.086855 2.139307 3.427817 13 H 1.092342 2.161418 2.683463 4.063476 4.898611 14 H 1.095933 2.172013 3.123032 4.361191 4.890129 15 H 1.093067 2.165160 3.376562 4.557590 4.904903 16 C 6.889140 5.451291 4.652426 3.390062 2.959279 17 H 7.203240 5.760143 4.799272 3.453525 3.206293 18 H 6.047529 4.676268 3.885781 2.787283 2.598126 19 C 7.708189 6.254502 5.719675 4.500712 3.651324 20 O 8.678067 7.188541 6.622446 5.318524 4.409962 21 O 7.562696 6.192768 5.880301 4.850882 3.929963 22 Cl 8.388263 7.097052 6.155201 5.074197 5.034788 6 7 8 9 10 6 O 0.000000 7 C 2.386175 0.000000 8 C 3.653569 1.389369 0.000000 9 H 4.521721 2.138207 1.086969 0.000000 10 H 2.625860 1.085483 2.149145 2.458331 0.000000 11 H 2.649359 3.391085 3.853369 4.940283 4.292181 12 H 4.533033 3.853953 3.373501 4.279139 4.939398 13 H 6.191120 4.582297 3.416154 3.750412 5.526325 14 H 6.174064 4.293045 3.027283 3.095895 5.096769 15 H 6.194974 4.102425 2.741487 2.564732 4.803197 16 C 2.186946 4.082069 5.176146 6.073859 4.351418 17 H 2.326710 4.507355 5.599846 6.564069 4.847662 18 H 2.334477 3.646101 4.539552 5.455953 4.097628 19 C 2.672257 4.424233 5.662168 6.382842 4.317597 20 O 3.209719 5.212890 6.539289 7.243163 4.987866 21 O 3.251626 4.357353 5.487179 6.060738 4.130944 22 Cl 4.428190 6.138371 7.054447 7.954733 6.467134 11 12 13 14 15 11 H 0.000000 12 H 2.455081 0.000000 13 H 4.742694 2.458802 0.000000 14 H 5.193510 3.261710 1.760498 0.000000 15 H 5.484394 3.682198 1.765494 1.759058 0.000000 16 C 3.125273 5.258789 7.119024 7.579438 7.338992 17 H 2.928354 5.304771 7.397647 7.792922 7.783015 18 H 2.642679 4.459288 6.209665 6.819130 6.468515 19 C 4.465891 6.474687 8.082121 8.395558 8.005940 20 O 5.191653 7.377700 9.095798 9.276882 9.024667 21 O 5.027159 6.690742 7.971892 8.329062 7.691489 22 Cl 4.540297 6.477889 8.382417 9.193882 8.816004 16 17 18 19 20 16 C 0.000000 17 H 1.072779 0.000000 18 H 1.074181 1.848921 0.000000 19 C 1.521400 2.254078 2.259108 0.000000 20 O 2.363150 2.616583 3.323833 1.257436 0.000000 21 O 2.367692 3.325016 2.632037 1.257362 2.253076 22 Cl 2.256464 2.523209 2.520414 2.914386 3.503382 21 22 21 O 0.000000 22 Cl 3.474583 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 -4.920587 0.737016 0.644474 2 6 0 -3.538980 0.303157 0.215700 3 6 0 -2.675338 1.169325 -0.461036 4 6 0 -1.414591 0.767325 -0.889967 5 6 0 -0.932122 -0.547709 -0.660888 6 8 0 0.247423 -0.950724 -1.069400 7 6 0 -1.813582 -1.411852 0.041208 8 6 0 -3.072878 -0.995046 0.454477 9 1 0 -3.711078 -1.697326 0.984576 10 1 0 -1.480662 -2.423867 0.249201 11 1 0 -0.776499 1.467619 -1.419122 12 1 0 -2.997939 2.187676 -0.661397 13 1 0 -4.981909 1.823036 0.744521 14 1 0 -5.686840 0.435767 -0.078833 15 1 0 -5.199143 0.297136 1.605571 16 6 0 1.887619 0.275374 -0.301821 17 1 0 2.003835 0.552549 -1.331638 18 1 0 1.115852 0.745961 0.278514 19 6 0 2.584622 -0.969710 0.226014 20 8 0 3.361046 -1.552115 -0.573433 21 8 0 2.321767 -1.301808 1.409896 22 17 0 3.391030 1.828314 0.346067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802249 0.2947039 0.2632228 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 806.0054360545 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 0.000027 0.000208 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1143 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 449 364. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680404 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0034 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 0.11316097D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.23D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.84D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.75D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.30D-03 1.33D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.47D-05 8.33D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.66D-08 4.16D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D-10 8.89D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.91D-13 4.77D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011718 -0.000002609 0.000001517 2 6 -0.000006312 -0.000002442 0.000001930 3 6 -0.000004988 -0.000000024 -0.000002650 4 6 0.000000448 0.000000923 -0.000003484 5 6 0.000002654 -0.000001023 -0.000001564 6 8 0.000004683 -0.000003103 0.000009741 7 6 0.000000834 -0.000001550 0.000004460 8 6 -0.000004507 -0.000001916 0.000005043 9 1 -0.000006273 -0.000003789 0.000008101 10 1 0.000001479 -0.000002463 0.000007163 11 1 0.000002584 0.000002518 -0.000005781 12 1 -0.000006155 0.000000898 -0.000005363 13 1 -0.000013436 -0.000001802 -0.000001832 14 1 -0.000012073 -0.000003044 0.000002701 15 1 -0.000013654 -0.000003606 0.000003487 16 6 0.000009022 0.000003509 -0.000003646 17 1 0.000008261 0.000004733 -0.000004656 18 1 0.000004966 0.000001272 -0.000001618 19 6 0.000014330 -0.000003173 0.000000481 20 8 0.000011617 0.000006845 -0.000000441 21 8 0.000005499 0.000004362 -0.000003467 22 17 0.000012740 0.000005485 -0.000010124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014330 RMS 0.000005911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021212 RMS 0.000003522 Search for a saddle point. Step number 41 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02307 0.00007 0.00030 0.00050 0.00729 Eigenvalues --- 0.01403 0.01454 0.01563 0.01724 0.01767 Eigenvalues --- 0.01903 0.02106 0.02140 0.02455 0.02757 Eigenvalues --- 0.02786 0.04090 0.04569 0.05711 0.05716 Eigenvalues --- 0.05816 0.06034 0.07116 0.08274 0.08706 Eigenvalues --- 0.10442 0.10947 0.11661 0.11743 0.11842 Eigenvalues --- 0.12552 0.13727 0.14551 0.17610 0.18577 Eigenvalues --- 0.19269 0.19594 0.20544 0.21552 0.22414 Eigenvalues --- 0.29651 0.29848 0.31943 0.32108 0.33053 Eigenvalues --- 0.33379 0.33591 0.34309 0.34435 0.34902 Eigenvalues --- 0.35100 0.35518 0.35940 0.38483 0.42789 Eigenvalues --- 0.43516 0.47189 0.50744 0.52035 0.72290 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61720 -0.54769 -0.24279 0.23519 -0.22074 D42 A32 A34 R14 R15 1 0.21314 -0.16461 -0.16203 -0.13553 -0.12517 RFO step: Lambda0=6.440768058D-13 Lambda=-7.85177139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01868133 RMS(Int)= 0.00016845 Iteration 2 RMS(Cart)= 0.00023506 RMS(Int)= 0.00002509 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00000 0.00000 -0.00002 -0.00002 2.85398 R2 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R3 2.07101 -0.00000 0.00000 0.00002 0.00002 2.07103 R4 2.06560 0.00000 0.00000 -0.00002 -0.00002 2.06558 R5 2.64163 0.00000 0.00000 -0.00002 -0.00002 2.64161 R6 2.64534 -0.00000 0.00000 -0.00001 -0.00001 2.64533 R7 2.62874 0.00000 0.00000 0.00003 0.00003 2.62877 R8 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R9 2.68219 0.00000 0.00000 0.00011 0.00011 2.68230 R10 2.05066 0.00000 0.00000 0.00003 0.00003 2.05069 R11 2.47881 0.00001 0.00000 -0.00005 -0.00005 2.47876 R12 2.68358 0.00000 0.00000 0.00005 0.00005 2.68363 R13 4.13273 0.00000 0.00000 0.00007 0.00005 4.13278 R14 4.39684 0.00000 0.00000 -0.00344 -0.00345 4.39339 R15 4.41152 -0.00000 0.00000 0.00138 0.00137 4.41289 R16 2.62553 -0.00000 0.00000 -0.00005 -0.00005 2.62547 R17 2.05127 -0.00000 0.00000 -0.00001 -0.00001 2.05126 R18 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R19 2.02726 0.00000 0.00000 -0.00006 -0.00001 2.02725 R20 2.02991 -0.00000 0.00000 0.00008 0.00011 2.03002 R21 2.87503 -0.00000 0.00000 0.00031 0.00031 2.87534 R22 4.26410 0.00000 0.00000 0.00030 0.00030 4.26439 R23 2.37621 -0.00000 0.00000 0.00001 0.00001 2.37622 R24 2.37607 0.00001 0.00000 -0.00006 -0.00006 2.37601 A1 1.94225 0.00000 0.00000 0.00010 0.00010 1.94235 A2 1.95333 0.00000 0.00000 -0.00011 -0.00011 1.95322 A3 1.94674 -0.00000 0.00000 0.00001 0.00001 1.94675 A4 1.86971 0.00000 0.00000 -0.00004 -0.00004 1.86968 A5 1.88101 -0.00000 0.00000 0.00006 0.00006 1.88107 A6 1.86660 -0.00000 0.00000 -0.00001 -0.00001 1.86659 A7 2.12307 0.00000 0.00000 0.00004 0.00004 2.12311 A8 2.12067 -0.00000 0.00000 -0.00004 -0.00004 2.12063 A9 2.03924 -0.00000 0.00000 -0.00001 -0.00001 2.03923 A10 2.12957 0.00000 0.00000 0.00005 0.00005 2.12963 A11 2.07880 -0.00000 0.00000 -0.00001 -0.00001 2.07879 A12 2.07481 0.00000 0.00000 -0.00004 -0.00004 2.07476 A13 2.12475 -0.00000 0.00000 -0.00004 -0.00004 2.12471 A14 2.09070 -0.00000 0.00000 -0.00021 -0.00021 2.09048 A15 2.06772 0.00000 0.00000 0.00026 0.00026 2.06798 A16 2.14131 0.00001 0.00000 0.00025 0.00025 2.14156 A17 2.01816 -0.00000 0.00000 -0.00007 -0.00007 2.01809 A18 2.12371 -0.00001 0.00000 -0.00019 -0.00019 2.12353 A19 1.97453 -0.00001 0.00000 0.00451 0.00448 1.97902 A20 2.11229 0.00000 0.00000 0.01729 0.01723 2.12952 A21 1.50214 -0.00001 0.00000 0.00315 0.00330 1.50544 A22 0.81575 -0.00000 0.00000 0.00025 0.00027 0.81602 A23 2.12599 0.00000 0.00000 0.00008 0.00008 2.12606 A24 2.06200 -0.00000 0.00000 -0.00003 -0.00003 2.06197 A25 2.09519 -0.00000 0.00000 -0.00005 -0.00005 2.09514 A26 2.12853 0.00000 0.00000 -0.00002 -0.00002 2.12851 A27 2.07929 0.00000 0.00000 0.00002 0.00002 2.07931 A28 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A29 1.57734 -0.00000 0.00000 0.00123 0.00123 1.57858 A30 2.07518 0.00000 0.00000 0.00018 0.00019 2.07536 A31 2.08847 0.00000 0.00000 -0.00016 -0.00015 2.08832 A32 1.59643 -0.00000 0.00000 -0.00075 -0.00075 1.59568 A33 2.09467 -0.00000 0.00000 0.00000 -0.00002 2.09465 A34 1.59287 -0.00000 0.00000 0.00035 0.00035 1.59322 A35 1.72984 0.00001 0.00000 0.00035 0.00034 1.73018 A36 2.02790 0.00001 0.00000 0.00005 0.00005 2.02796 A37 2.03425 -0.00001 0.00000 0.00014 0.00014 2.03440 A38 2.22103 -0.00000 0.00000 -0.00019 -0.00019 2.22083 A39 3.30718 0.00000 0.00000 0.00157 0.00158 3.30876 A40 3.13898 -0.00000 0.00000 -0.00212 -0.00212 3.13686 D1 -0.41028 -0.00000 0.00000 -0.00206 -0.00206 -0.41234 D2 2.75364 -0.00000 0.00000 -0.00157 -0.00157 2.75208 D3 1.68111 0.00000 0.00000 -0.00212 -0.00212 1.67899 D4 -1.43816 -0.00000 0.00000 -0.00162 -0.00162 -1.43978 D5 -2.51156 0.00000 0.00000 -0.00220 -0.00220 -2.51377 D6 0.65236 -0.00000 0.00000 -0.00171 -0.00171 0.65065 D7 -3.11205 -0.00000 0.00000 0.00099 0.00099 -3.11106 D8 0.02675 -0.00000 0.00000 0.00062 0.00062 0.02737 D9 0.00821 -0.00000 0.00000 0.00052 0.00052 0.00873 D10 -3.13617 0.00000 0.00000 0.00015 0.00015 -3.13602 D11 3.11945 0.00000 0.00000 -0.00096 -0.00096 3.11849 D12 -0.02934 0.00000 0.00000 -0.00063 -0.00063 -0.02997 D13 -0.00084 0.00000 0.00000 -0.00049 -0.00049 -0.00133 D14 3.13356 0.00000 0.00000 -0.00016 -0.00016 3.13340 D15 -0.00270 -0.00000 0.00000 0.00020 0.00020 -0.00250 D16 3.13333 0.00000 0.00000 -0.00054 -0.00054 3.13279 D17 -3.14150 -0.00000 0.00000 0.00057 0.00057 -3.14094 D18 -0.00548 0.00000 0.00000 -0.00017 -0.00017 -0.00565 D19 3.12870 0.00000 0.00000 -0.00198 -0.00198 3.12672 D20 -0.00980 0.00000 0.00000 -0.00090 -0.00090 -0.01071 D21 -0.00739 0.00000 0.00000 -0.00125 -0.00125 -0.00864 D22 3.13729 -0.00000 0.00000 -0.00017 -0.00017 3.13712 D23 0.99716 -0.00000 0.00000 -0.00177 -0.00183 0.99533 D24 0.48351 0.00000 0.00000 -0.00081 -0.00070 0.48281 D25 1.05151 -0.00001 0.00000 -0.01506 -0.01510 1.03640 D26 -2.14770 0.00000 0.00000 -0.00291 -0.00297 -2.15067 D27 -2.66136 0.00001 0.00000 -0.00195 -0.00184 -2.66320 D28 -2.09336 -0.00001 0.00000 -0.01620 -0.01625 -2.10960 D29 0.01711 -0.00000 0.00000 0.00093 0.00093 0.01804 D30 -3.12887 0.00000 0.00000 0.00022 0.00022 -3.12865 D31 -3.12143 -0.00000 0.00000 0.00200 0.00200 -3.11944 D32 0.01577 -0.00000 0.00000 0.00129 0.00129 0.01706 D33 2.21571 -0.00002 0.00000 -0.02925 -0.02922 2.18649 D34 -0.01229 -0.00000 0.00000 -0.00025 -0.00025 -0.01254 D35 3.13648 0.00000 0.00000 -0.00058 -0.00058 3.13590 D36 3.13377 -0.00000 0.00000 0.00047 0.00047 3.13424 D37 -0.00064 -0.00000 0.00000 0.00014 0.00014 -0.00050 D38 1.54559 -0.00000 0.00000 -0.00559 -0.00559 1.54000 D39 -1.59615 0.00000 0.00000 -0.00625 -0.00625 -1.60241 D40 0.09892 0.00000 0.00000 -0.00419 -0.00418 0.09474 D41 -3.04282 0.00000 0.00000 -0.00485 -0.00484 -3.04766 D42 3.00025 -0.00000 0.00000 -0.00409 -0.00409 2.99615 D43 -0.14150 0.00000 0.00000 -0.00475 -0.00475 -0.14625 D44 -1.59339 -0.00000 0.00000 -0.00347 -0.00348 -1.59686 D45 1.54805 0.00000 0.00000 -0.00413 -0.00413 1.54392 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.072019 0.000006 NO RMS Displacement 0.018679 0.000004 NO Predicted change in Energy=-3.925860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044503 0.086829 0.038370 2 6 0 0.000980 0.026287 1.546734 3 6 0 1.207086 -0.115611 2.239002 4 6 0 1.254820 -0.208061 3.626191 5 6 0 0.078153 -0.160324 4.418598 6 8 0 0.099714 -0.262013 5.726174 7 6 0 -1.138019 0.000650 3.703240 8 6 0 -1.166785 0.082675 2.316621 9 1 0 -2.124911 0.200391 1.816982 10 1 0 -2.062144 0.054649 4.270110 11 1 0 2.210897 -0.325748 4.125868 12 1 0 2.136904 -0.158109 1.677852 13 1 0 0.910407 0.420305 -0.374124 14 1 0 -0.262868 -0.891883 -0.403814 15 1 0 -0.818073 0.774754 -0.312521 16 6 0 1.355386 1.244739 6.693561 17 1 0 1.941998 0.394525 6.983165 18 1 0 1.461953 1.634482 5.698205 19 6 0 0.183829 1.681573 7.560621 20 8 0 0.035873 1.063939 8.645882 21 8 0 -0.527032 2.618035 7.114974 22 17 0 2.926560 2.664958 7.472485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510263 0.000000 3 C 2.539731 1.397878 0.000000 4 C 3.827226 2.439504 1.391086 0.000000 5 C 4.388909 2.878955 2.455022 1.419413 0.000000 6 O 5.700316 4.190536 3.661705 2.397313 1.311702 7 C 3.825503 2.438953 2.767134 2.403160 1.420114 8 C 2.539677 1.399850 2.383402 2.768334 2.455041 9 H 2.739426 2.150059 3.373449 3.855211 3.428120 10 H 4.688234 3.416733 3.852565 3.389085 2.156184 11 H 4.686649 3.414615 2.147570 1.085177 2.159086 12 H 2.739787 2.147875 1.086856 2.139297 3.427849 13 H 1.092342 2.161482 2.683962 4.063986 4.898976 14 H 1.095942 2.171932 3.122153 4.360268 4.889492 15 H 1.093059 2.165151 3.377024 4.558099 4.905210 16 C 6.898696 5.459750 4.660005 3.395512 2.963273 17 H 7.229871 5.784284 4.827776 3.479166 3.218506 18 H 6.057917 4.685664 3.885083 2.780487 2.602618 19 C 7.692828 6.240212 5.709340 4.494160 3.643633 20 O 8.663167 7.174667 6.619003 5.319879 4.401197 21 O 7.531146 6.164515 5.852785 4.830468 3.918669 22 Cl 8.410709 7.115908 6.170698 5.083595 5.042011 6 7 8 9 10 6 O 0.000000 7 C 2.386051 0.000000 8 C 3.653476 1.389341 0.000000 9 H 4.521566 2.138181 1.086968 0.000000 10 H 2.625648 1.085479 2.149087 2.458256 0.000000 11 H 2.649931 3.391222 3.853430 4.940344 4.292363 12 H 4.533195 3.853897 3.373480 4.279129 4.939339 13 H 6.191641 4.582254 3.415967 3.749995 5.526181 14 H 6.172921 4.293063 3.027803 3.097127 5.096948 15 H 6.195407 4.102187 2.740978 2.563689 4.802788 16 C 2.186973 4.087402 5.183565 6.081460 4.355334 17 H 2.324883 4.516587 5.615908 6.577757 4.848643 18 H 2.335202 3.661850 4.555599 5.475956 4.117594 19 C 2.673911 4.410462 5.646253 6.365027 4.303340 20 O 3.207323 5.190214 6.516810 7.214470 4.956583 21 O 3.258259 4.343264 5.464570 6.038786 4.125623 22 Cl 4.428072 6.150330 7.071535 7.973467 6.477352 11 12 13 14 15 11 H 0.000000 12 H 2.454864 0.000000 13 H 4.743184 2.459566 0.000000 14 H 5.192113 3.260470 1.760481 0.000000 15 H 5.484985 3.682894 1.765524 1.759053 0.000000 16 C 3.129118 5.266506 7.129507 7.586609 7.350510 17 H 2.958927 5.337578 7.429303 7.815609 7.809584 18 H 2.622148 4.453333 6.217042 6.825845 6.485868 19 C 4.464961 6.465748 8.067149 8.381792 7.988272 20 O 5.205045 7.379782 9.085130 9.263449 9.003657 21 O 5.009677 6.660767 7.936173 8.301896 7.658333 22 Cl 4.544926 6.493923 8.406701 9.211931 8.843160 16 17 18 19 20 16 C 0.000000 17 H 1.072776 0.000000 18 H 1.074239 1.849070 0.000000 19 C 1.521566 2.254131 2.259295 0.000000 20 O 2.363337 2.616497 3.323857 1.257440 0.000000 21 O 2.367917 3.325279 2.632617 1.257332 2.252944 22 Cl 2.256620 2.522630 2.520918 2.915028 3.506593 21 22 21 O 0.000000 22 Cl 3.472365 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 -4.920646 0.730873 0.653839 2 6 0 -3.538700 0.303681 0.219530 3 6 0 -2.674123 1.180442 -0.442179 4 6 0 -1.413457 0.784822 -0.877294 5 6 0 -0.932129 -0.534355 -0.670340 6 8 0 0.246337 -0.932236 -1.086838 7 6 0 -1.814246 -1.409203 0.017580 8 6 0 -3.073411 -0.998508 0.437226 9 1 0 -3.712277 -1.709086 0.955327 10 1 0 -1.482164 -2.424800 0.208755 11 1 0 -0.775007 1.493497 -1.394760 12 1 0 -2.996026 2.202157 -0.625846 13 1 0 -4.981355 1.814949 0.773442 14 1 0 -5.685871 0.443398 -0.076147 15 1 0 -5.201193 0.273810 1.606290 16 6 0 1.895299 0.275795 -0.309382 17 1 0 2.026185 0.541856 -1.340366 18 1 0 1.124287 0.762440 0.258691 19 6 0 2.569234 -0.974242 0.236863 20 8 0 3.342025 -1.577344 -0.550675 21 8 0 2.293733 -1.289011 1.422571 22 17 0 3.414102 1.813805 0.338770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829184 0.2945243 0.2632545 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 806.0216197171 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001351 0.000186 0.001379 Ang= -0.22 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. Inv3: Mode=1 IEnd= 11976012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1597 1241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1671 282. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73680683 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0034 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 0.11381917D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.24D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.79D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.84D-01 1.74D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.46D-03 1.31D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.52D-05 8.58D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.85D-08 4.29D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.11D-10 8.66D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.94D-13 4.94D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 246.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009620 0.000000157 0.000001306 2 6 -0.000003153 -0.000000599 0.000006196 3 6 -0.000008884 -0.000000286 -0.000002593 4 6 0.000001548 0.000007472 -0.000008866 5 6 0.000003080 -0.000011494 -0.000017769 6 8 -0.000017323 -0.000034120 0.000030531 7 6 0.000007002 0.000000748 0.000005580 8 6 -0.000002577 -0.000003385 0.000003109 9 1 -0.000005392 -0.000000761 0.000006807 10 1 -0.000000212 -0.000002928 0.000001410 11 1 0.000006824 -0.000007679 -0.000000075 12 1 -0.000005475 0.000002914 -0.000005485 13 1 -0.000011602 0.000001047 -0.000001794 14 1 -0.000010933 0.000000893 0.000001110 15 1 -0.000011840 0.000000476 0.000003117 16 6 0.000018001 0.000009230 -0.000005026 17 1 -0.000010164 0.000022727 -0.000007918 18 1 0.000014396 -0.000015032 0.000033254 19 6 0.000034934 -0.000051367 0.000004003 20 8 -0.000014611 0.000041950 0.000016261 21 8 -0.000014111 0.000038322 -0.000051374 22 17 0.000040112 0.000001716 -0.000011785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051374 RMS 0.000016889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198665 RMS 0.000033245 Search for a saddle point. Step number 42 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02298 -0.00993 0.00007 0.00055 0.00709 Eigenvalues --- 0.01413 0.01448 0.01560 0.01735 0.01803 Eigenvalues --- 0.01904 0.02101 0.02136 0.02447 0.02751 Eigenvalues --- 0.02787 0.04044 0.04500 0.05676 0.05712 Eigenvalues --- 0.05814 0.06033 0.07125 0.08078 0.08699 Eigenvalues --- 0.10441 0.10972 0.11740 0.11840 0.11995 Eigenvalues --- 0.12553 0.13703 0.14549 0.17571 0.18495 Eigenvalues --- 0.19267 0.19593 0.20528 0.21442 0.22170 Eigenvalues --- 0.29573 0.29830 0.31933 0.32106 0.33048 Eigenvalues --- 0.33311 0.33533 0.34307 0.34428 0.34901 Eigenvalues --- 0.35100 0.35525 0.35909 0.38438 0.42768 Eigenvalues --- 0.43517 0.47189 0.50666 0.52040 0.72238 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61736 -0.54483 -0.23984 0.23879 -0.21904 D42 A32 A34 R14 R15 1 0.21799 -0.16477 -0.16154 -0.13251 -0.12771 RFO step: Lambda0=7.927863312D-09 Lambda=-9.93585795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.16380333 RMS(Int)= 0.03651869 Iteration 2 RMS(Cart)= 0.13870664 RMS(Int)= 0.01282281 Iteration 3 RMS(Cart)= 0.03344518 RMS(Int)= 0.00774354 Iteration 4 RMS(Cart)= 0.00110732 RMS(Int)= 0.00773001 Iteration 5 RMS(Cart)= 0.00003757 RMS(Int)= 0.00773000 Iteration 6 RMS(Cart)= 0.00000180 RMS(Int)= 0.00773000 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.00773000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85398 0.00000 0.00000 -0.00014 -0.00014 2.85385 R2 2.06423 -0.00000 0.00000 -0.00032 -0.00032 2.06391 R3 2.07103 -0.00000 0.00000 -0.00001 -0.00001 2.07102 R4 2.06558 0.00001 0.00000 0.00025 0.00025 2.06583 R5 2.64161 0.00001 0.00000 -0.00036 -0.00036 2.64124 R6 2.64533 -0.00002 0.00000 0.00004 0.00004 2.64537 R7 2.62877 0.00002 0.00000 0.00393 0.00393 2.63270 R8 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R9 2.68230 0.00002 0.00000 -0.00065 -0.00065 2.68165 R10 2.05069 0.00001 0.00000 0.00102 0.00102 2.05171 R11 2.47876 0.00003 0.00000 0.00050 0.00050 2.47925 R12 2.68363 -0.00001 0.00000 0.00076 0.00076 2.68439 R13 4.13278 0.00002 0.00000 -0.00526 -0.01148 4.12130 R14 4.39339 0.00000 0.00000 -0.05404 -0.05818 4.33521 R15 4.41289 -0.00000 0.00000 0.03450 0.03263 4.44552 R16 2.62547 -0.00002 0.00000 -0.00417 -0.00416 2.62131 R17 2.05126 -0.00000 0.00000 -0.00040 -0.00040 2.05086 R18 2.05407 -0.00000 0.00000 -0.00011 -0.00011 2.05396 R19 2.02725 -0.00001 0.00000 0.00081 0.01814 2.04540 R20 2.03002 -0.00005 0.00000 -0.00128 0.00680 2.03681 R21 2.87534 0.00000 0.00000 0.00555 0.00555 2.88090 R22 4.26439 0.00002 0.00000 0.02240 0.02240 4.28679 R23 2.37622 -0.00000 0.00000 -0.00038 -0.00038 2.37584 R24 2.37601 0.00006 0.00000 0.00322 0.00322 2.37924 A1 1.94235 0.00000 0.00000 0.00273 0.00273 1.94508 A2 1.95322 0.00001 0.00000 -0.00015 -0.00015 1.95306 A3 1.94675 -0.00001 0.00000 -0.00296 -0.00296 1.94379 A4 1.86968 0.00000 0.00000 0.00094 0.00094 1.87061 A5 1.88107 -0.00000 0.00000 0.00017 0.00018 1.88124 A6 1.86659 -0.00000 0.00000 -0.00071 -0.00071 1.86589 A7 2.12311 0.00003 0.00000 0.00554 0.00555 2.12866 A8 2.12063 -0.00003 0.00000 -0.00598 -0.00597 2.11466 A9 2.03923 -0.00000 0.00000 0.00043 0.00042 2.03965 A10 2.12963 0.00000 0.00000 0.00233 0.00232 2.13194 A11 2.07879 -0.00001 0.00000 -0.00154 -0.00153 2.07726 A12 2.07476 0.00000 0.00000 -0.00079 -0.00079 2.07398 A13 2.12471 -0.00002 0.00000 -0.00428 -0.00429 2.12042 A14 2.09048 0.00001 0.00000 -0.00192 -0.00192 2.08856 A15 2.06798 0.00001 0.00000 0.00624 0.00623 2.07421 A16 2.14156 0.00009 0.00000 0.01846 0.01846 2.16002 A17 2.01809 -0.00001 0.00000 0.00040 0.00040 2.01849 A18 2.12353 -0.00008 0.00000 -0.01887 -0.01887 2.10466 A19 1.97902 -0.00007 0.00000 0.05020 0.05163 2.03065 A20 2.12952 0.00002 0.00000 0.27023 0.24579 2.37531 A21 1.50544 -0.00006 0.00000 0.03454 0.07970 1.58514 A22 0.81602 -0.00001 0.00000 0.00182 0.00711 0.82313 A23 2.12606 0.00002 0.00000 0.00378 0.00377 2.12984 A24 2.06197 -0.00001 0.00000 -0.00510 -0.00510 2.05687 A25 2.09514 -0.00001 0.00000 0.00128 0.00128 2.09642 A26 2.12851 0.00000 0.00000 -0.00266 -0.00267 2.12585 A27 2.07931 0.00000 0.00000 0.00169 0.00169 2.08100 A28 2.07534 -0.00000 0.00000 0.00097 0.00097 2.07631 A29 1.57858 0.00001 0.00000 0.01955 0.02072 1.59929 A30 2.07536 0.00002 0.00000 0.00041 -0.00151 2.07385 A31 2.08832 0.00002 0.00000 0.01820 0.03039 2.11871 A32 1.59568 -0.00002 0.00000 -0.02076 -0.02078 1.57490 A33 2.09465 -0.00004 0.00000 -0.01520 -0.02589 2.06876 A34 1.59322 -0.00001 0.00000 0.00318 0.00494 1.59816 A35 1.73018 0.00004 0.00000 0.00303 0.00287 1.73305 A36 2.02796 0.00009 0.00000 0.01372 0.01371 2.04166 A37 2.03440 -0.00008 0.00000 -0.01205 -0.01206 2.02233 A38 2.22083 -0.00001 0.00000 -0.00168 -0.00169 2.21915 A39 3.30876 0.00004 0.00000 0.02258 0.02358 3.33234 A40 3.13686 0.00000 0.00000 -0.03853 -0.03854 3.09832 D1 -0.41234 -0.00000 0.00000 -0.00865 -0.00865 -0.42099 D2 2.75208 -0.00001 0.00000 -0.00852 -0.00852 2.74356 D3 1.67899 0.00000 0.00000 -0.00568 -0.00568 1.67331 D4 -1.43978 -0.00000 0.00000 -0.00555 -0.00555 -1.44533 D5 -2.51377 0.00000 0.00000 -0.00872 -0.00872 -2.52249 D6 0.65065 -0.00000 0.00000 -0.00859 -0.00859 0.64206 D7 -3.11106 -0.00002 0.00000 0.00161 0.00161 -3.10945 D8 0.02737 -0.00000 0.00000 0.00131 0.00131 0.02868 D9 0.00873 -0.00001 0.00000 0.00140 0.00140 0.01013 D10 -3.13602 0.00000 0.00000 0.00110 0.00110 -3.13493 D11 3.11849 0.00002 0.00000 0.00629 0.00629 3.12478 D12 -0.02997 0.00001 0.00000 0.00473 0.00473 -0.02524 D13 -0.00133 0.00002 0.00000 0.00634 0.00635 0.00502 D14 3.13340 0.00000 0.00000 0.00479 0.00478 3.13818 D15 -0.00250 -0.00001 0.00000 -0.00913 -0.00913 -0.01163 D16 3.13279 0.00001 0.00000 -0.00188 -0.00190 3.13088 D17 -3.14094 -0.00002 0.00000 -0.00883 -0.00883 3.13342 D18 -0.00565 0.00000 0.00000 -0.00158 -0.00160 -0.00725 D19 3.12672 0.00005 0.00000 0.00658 0.00656 3.13328 D20 -0.01071 0.00002 0.00000 0.00866 0.00866 -0.00205 D21 -0.00864 0.00003 0.00000 -0.00055 -0.00058 -0.00922 D22 3.13712 -0.00000 0.00000 0.00153 0.00152 3.13863 D23 0.99533 -0.00002 0.00000 -0.00379 -0.02691 0.96842 D24 0.48281 0.00002 0.00000 0.02666 0.05400 0.53681 D25 1.03640 -0.00010 0.00000 -0.23261 -0.23683 0.79957 D26 -2.15067 0.00001 0.00000 -0.00595 -0.02906 -2.17973 D27 -2.66320 0.00005 0.00000 0.02451 0.05185 -2.61134 D28 -2.10960 -0.00007 0.00000 -0.23476 -0.23898 -2.34858 D29 0.01804 -0.00001 0.00000 -0.00095 -0.00096 0.01708 D30 -3.12865 -0.00000 0.00000 -0.00758 -0.00757 -3.13622 D31 -3.11944 -0.00004 0.00000 0.00101 0.00098 -3.11846 D32 0.01706 -0.00003 0.00000 -0.00562 -0.00564 0.01142 D33 2.18649 -0.00020 0.00000 -0.51842 -0.49517 1.69132 D34 -0.01254 -0.00001 0.00000 -0.00661 -0.00662 -0.01916 D35 3.13590 0.00001 0.00000 -0.00506 -0.00506 3.13084 D36 3.13424 -0.00002 0.00000 0.00017 0.00016 3.13441 D37 -0.00050 -0.00000 0.00000 0.00172 0.00172 0.00122 D38 1.54000 0.00001 0.00000 -0.05227 -0.05304 1.48695 D39 -1.60241 0.00001 0.00000 -0.06086 -0.06164 -1.66404 D40 0.09474 0.00002 0.00000 -0.03210 -0.03036 0.06438 D41 -3.04766 0.00001 0.00000 -0.04069 -0.03895 -3.08661 D42 2.99615 0.00001 0.00000 -0.01579 -0.01598 2.98018 D43 -0.14625 0.00001 0.00000 -0.02438 -0.02457 -0.17082 D44 -1.59686 0.00001 0.00000 -0.01374 -0.01451 -1.61137 D45 1.54392 0.00001 0.00000 -0.02233 -0.02310 1.52082 Item Value Threshold Converged? Maximum Force 0.000199 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 1.363085 0.000006 NO RMS Displacement 0.323027 0.000004 NO Predicted change in Energy=-2.379676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174149 0.179204 0.078862 2 6 0 -0.041607 0.056959 1.578250 3 6 0 1.204487 0.016419 2.210019 4 6 0 1.331942 -0.134014 3.589162 5 6 0 0.194848 -0.240745 4.431412 6 8 0 0.263146 -0.392450 5.732784 7 6 0 -1.063857 -0.181235 3.775673 8 6 0 -1.170684 -0.048619 2.399029 9 1 0 -2.159271 -0.018360 1.948306 10 1 0 -1.957796 -0.254238 4.386695 11 1 0 2.320479 -0.170369 4.036665 12 1 0 2.104487 0.101740 1.606727 13 1 0 0.711174 0.640678 -0.363954 14 1 0 -0.304394 -0.797442 -0.401007 15 1 0 -1.040380 0.786669 -0.196270 16 6 0 1.407771 1.109635 6.823605 17 1 0 1.708561 0.242471 7.397271 18 1 0 1.890056 1.300464 5.878769 19 6 0 0.142593 1.888341 7.165740 20 8 0 -0.494942 1.521203 8.185253 21 8 0 -0.141585 2.841396 6.393660 22 17 0 2.929346 2.379335 7.927526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510191 0.000000 3 C 2.543416 1.397686 0.000000 4 C 3.832574 2.442719 1.393166 0.000000 5 C 4.388303 2.878380 2.453587 1.419069 0.000000 6 O 5.699548 4.189868 3.669219 2.409197 1.311964 7 C 3.819413 2.435242 2.763282 2.403512 1.420519 8 C 2.535382 1.399871 2.383567 2.772516 2.456047 9 H 2.733965 2.151073 3.374103 3.859320 3.428869 10 H 4.682595 3.414087 3.848533 3.387165 2.153151 11 H 4.691436 3.416860 2.148712 1.085719 2.163118 12 H 2.744550 2.146750 1.086849 2.140667 3.426785 13 H 1.092173 2.163230 2.694141 4.075859 4.902962 14 H 1.095936 2.171754 3.123547 4.363391 4.889931 15 H 1.093191 2.163087 3.379784 4.561257 4.898653 16 C 6.989974 5.542795 4.745695 3.466126 3.002881 17 H 7.556964 6.079351 5.216586 3.845162 3.364691 18 H 6.257562 4.875663 3.946961 2.758898 2.709962 19 C 7.296938 5.882851 5.402859 4.277426 3.465875 20 O 8.222983 6.782478 6.391859 5.215486 4.203760 21 O 6.853102 5.563386 5.224487 4.346212 3.669223 22 Cl 8.722029 7.384667 6.422492 5.262131 5.154135 6 7 8 9 10 6 O 0.000000 7 C 2.373991 0.000000 8 C 3.645272 1.387137 0.000000 9 H 4.508916 2.136757 1.086909 0.000000 10 H 2.600701 1.085267 2.147706 2.458042 0.000000 11 H 2.675585 3.394402 3.858094 4.944948 4.293389 12 H 4.545229 3.850040 3.372995 4.279104 4.935290 13 H 6.199863 4.578515 3.413297 3.744374 5.522042 14 H 6.173290 4.289657 3.025128 3.093026 5.094202 15 H 6.184107 4.088242 2.729517 2.549352 4.788393 16 C 2.180898 4.131002 5.250415 6.145299 4.373297 17 H 2.294093 4.580589 5.775569 6.687254 4.769954 18 H 2.352468 3.917148 4.826670 5.795247 4.410142 19 C 2.696276 4.151050 5.310183 6.012961 4.089667 20 O 3.201776 4.760920 6.033354 6.636246 4.440854 21 O 3.325407 4.103747 5.036696 5.657777 4.112115 22 Cl 4.428127 6.303972 7.298594 8.209387 6.584630 11 12 13 14 15 11 H 0.000000 12 H 2.454648 0.000000 13 H 4.755324 2.472925 0.000000 14 H 5.193853 3.262243 1.760949 0.000000 15 H 5.488992 3.689188 1.765609 1.758693 0.000000 16 C 3.199762 5.358832 7.236448 7.665734 7.441532 17 H 3.440719 5.805769 7.835175 8.120748 8.094114 18 H 2.396239 4.442214 6.387227 6.975128 6.764432 19 C 4.332734 6.159837 7.653512 8.041697 7.537393 20 O 5.291388 7.214493 8.678651 8.895858 8.431309 21 O 4.548397 5.955274 7.157913 7.709420 6.961100 22 Cl 4.691536 6.769072 8.757389 9.482270 9.181033 16 17 18 19 20 16 C 0.000000 17 H 1.082377 0.000000 18 H 1.077836 1.859607 0.000000 19 C 1.524505 2.283583 2.248449 0.000000 20 O 2.375666 2.666739 3.325178 1.257238 0.000000 21 O 2.363124 3.344351 2.601375 1.259038 2.253348 22 Cl 2.268473 2.517474 2.538009 2.930423 3.539570 21 22 21 O 0.000000 22 Cl 3.463648 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 -4.860044 0.641286 0.811597 2 6 0 -3.490885 0.316766 0.263176 3 6 0 -2.608789 1.314012 -0.162187 4 6 0 -1.359829 1.017443 -0.703535 5 6 0 -0.909751 -0.321496 -0.839295 6 8 0 0.252570 -0.651673 -1.350413 7 6 0 -1.811109 -1.322041 -0.387259 8 6 0 -3.058084 -1.008140 0.132998 9 1 0 -3.712234 -1.814285 0.454853 10 1 0 -1.500719 -2.358702 -0.469690 11 1 0 -0.710537 1.823947 -1.030271 12 1 0 -2.906734 2.355261 -0.071252 13 1 0 -4.897832 1.654657 1.217174 14 1 0 -5.636108 0.571957 0.040887 15 1 0 -5.142976 -0.048996 1.610676 16 6 0 2.008762 0.250354 -0.423885 17 1 0 2.341109 0.291892 -1.453137 18 1 0 1.324808 1.003485 -0.067891 19 6 0 2.243336 -0.985689 0.437095 20 8 0 2.901554 -1.924065 -0.079480 21 8 0 1.760128 -0.945627 1.599025 22 17 0 3.800328 1.486866 0.214315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3482782 0.2945031 0.2698968 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 809.0213385270 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.13D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.014044 0.005455 0.025488 Ang= -3.39 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. Inv3: Mode=1 IEnd= 12012003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 706 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-14 for 1975 1399. Error on total polarization charges = 0.03095 SCF Done: E(RB3LYP) = -1034.73630185 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0034 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 0.12705952D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.48D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.60D+01 1.05D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.20D+00 1.87D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D-02 1.16D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 5.14D-05 7.99D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.42D-07 3.90D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.53D-10 1.37D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.32D-13 6.41D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.91D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 248.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166410 -0.000003361 -0.000024966 2 6 -0.000166724 0.000025211 -0.000127486 3 6 0.000201585 -0.000209345 0.000394135 4 6 -0.000357848 0.000354002 0.000184629 5 6 -0.002708829 0.000404729 0.000399206 6 8 0.003019018 0.001188544 -0.000331628 7 6 -0.000078863 -0.000531932 0.000045355 8 6 0.000134246 0.000118310 -0.000244165 9 1 0.000025265 0.000142474 -0.000104260 10 1 -0.000120565 0.000166288 0.000081352 11 1 -0.000235245 -0.000165618 -0.000078941 12 1 0.000070356 -0.000143631 0.000088899 13 1 0.000142381 -0.000007589 -0.000002104 14 1 0.000107841 -0.000013838 -0.000029070 15 1 0.000142260 -0.000005407 -0.000066922 16 6 0.001310553 -0.004978857 -0.000395204 17 1 -0.003174888 0.005362941 -0.003094756 18 1 -0.000318263 -0.000818588 0.002730524 19 6 0.000587172 0.000938376 0.000446403 20 8 0.001083978 -0.000479333 -0.000322518 21 8 0.000005964 -0.001977702 0.000235446 22 17 0.000164196 0.000634327 0.000216072 ------------------------------------------------------------------- Cartesian Forces: Max 0.005362941 RMS 0.001292324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005827120 RMS 0.000951842 Search for a saddle point. Step number 43 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02340 0.00004 0.00144 0.00562 0.00877 Eigenvalues --- 0.01401 0.01415 0.01503 0.01730 0.01854 Eigenvalues --- 0.01900 0.02090 0.02151 0.02448 0.02745 Eigenvalues --- 0.02770 0.03139 0.04444 0.05158 0.05705 Eigenvalues --- 0.05815 0.06114 0.06855 0.08039 0.08527 Eigenvalues --- 0.10581 0.11014 0.11748 0.11846 0.11970 Eigenvalues --- 0.12564 0.13717 0.14553 0.17732 0.18722 Eigenvalues --- 0.19268 0.19525 0.20173 0.21744 0.22647 Eigenvalues --- 0.29759 0.30109 0.30880 0.32099 0.33017 Eigenvalues --- 0.33212 0.33486 0.34288 0.34449 0.34872 Eigenvalues --- 0.34906 0.35066 0.35488 0.38557 0.42783 Eigenvalues --- 0.43531 0.47249 0.50372 0.52074 0.71644 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.60509 -0.55208 -0.24038 0.23737 -0.22219 D42 A32 A34 R15 R14 1 0.21918 -0.16639 -0.16017 -0.13975 -0.12914 RFO step: Lambda0=4.158539166D-05 Lambda=-5.95552894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02481596 RMS(Int)= 0.00040409 Iteration 2 RMS(Cart)= 0.00067534 RMS(Int)= 0.00008262 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00008262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85385 0.00007 0.00000 0.00015 0.00015 2.85399 R2 2.06391 0.00010 0.00000 0.00042 0.00042 2.06433 R3 2.07102 0.00001 0.00000 0.00018 0.00018 2.07120 R4 2.06583 -0.00009 0.00000 -0.00037 -0.00037 2.06547 R5 2.64124 -0.00040 0.00000 0.00123 0.00123 2.64247 R6 2.64537 0.00053 0.00000 -0.00044 -0.00044 2.64493 R7 2.63270 -0.00102 0.00000 -0.00408 -0.00408 2.62862 R8 2.05385 -0.00000 0.00000 0.00009 0.00009 2.05394 R9 2.68165 -0.00071 0.00000 0.00100 0.00100 2.68266 R10 2.05171 -0.00024 0.00000 -0.00048 -0.00048 2.05123 R11 2.47925 -0.00036 0.00000 -0.00308 -0.00308 2.47617 R12 2.68439 0.00033 0.00000 -0.00050 -0.00050 2.68389 R13 4.12130 -0.00077 0.00000 0.00897 0.00886 4.13017 R14 4.33521 -0.00056 0.00000 -0.00689 -0.00705 4.32816 R15 4.44552 -0.00056 0.00000 -0.00536 -0.00520 4.44032 R16 2.62131 0.00105 0.00000 0.00381 0.00381 2.62512 R17 2.05086 0.00013 0.00000 0.00041 0.00041 2.05127 R18 2.05396 0.00002 0.00000 0.00015 0.00015 2.05411 R19 2.04540 -0.00583 0.00000 -0.01802 -0.01782 2.02758 R20 2.03681 -0.00206 0.00000 -0.00750 -0.00749 2.02932 R21 2.88090 -0.00209 0.00000 -0.00658 -0.00658 2.87432 R22 4.28679 0.00057 0.00000 -0.02955 -0.02955 4.25725 R23 2.37584 -0.00067 0.00000 0.00063 0.00063 2.37646 R24 2.37924 -0.00165 0.00000 -0.00282 -0.00282 2.37642 A1 1.94508 -0.00013 0.00000 -0.00147 -0.00147 1.94361 A2 1.95306 0.00001 0.00000 0.00022 0.00022 1.95329 A3 1.94379 0.00017 0.00000 0.00192 0.00192 1.94571 A4 1.87061 -0.00004 0.00000 -0.00134 -0.00134 1.86927 A5 1.88124 -0.00002 0.00000 -0.00011 -0.00011 1.88113 A6 1.86589 0.00001 0.00000 0.00073 0.00073 1.86661 A7 2.12866 -0.00086 0.00000 -0.00479 -0.00479 2.12387 A8 2.11466 0.00099 0.00000 0.00524 0.00524 2.11990 A9 2.03965 -0.00013 0.00000 -0.00050 -0.00051 2.03914 A10 2.13194 -0.00001 0.00000 -0.00202 -0.00202 2.12992 A11 2.07726 0.00012 0.00000 0.00120 0.00120 2.07846 A12 2.07398 -0.00011 0.00000 0.00081 0.00081 2.07479 A13 2.12042 0.00076 0.00000 0.00399 0.00398 2.12440 A14 2.08856 -0.00035 0.00000 0.00077 0.00076 2.08931 A15 2.07421 -0.00041 0.00000 -0.00476 -0.00477 2.06944 A16 2.16002 -0.00326 0.00000 -0.01540 -0.01540 2.14462 A17 2.01849 -0.00000 0.00000 -0.00070 -0.00070 2.01779 A18 2.10466 0.00326 0.00000 0.01607 0.01607 2.12073 A19 2.03065 0.00054 0.00000 0.01248 0.01260 2.04325 A20 2.37531 -0.00022 0.00000 0.02482 0.02451 2.39982 A21 1.58514 0.00096 0.00000 0.01969 0.02004 1.60518 A22 0.82313 -0.00147 0.00000 -0.00401 -0.00400 0.81914 A23 2.12984 -0.00067 0.00000 -0.00310 -0.00310 2.12673 A24 2.05687 0.00034 0.00000 0.00318 0.00318 2.06005 A25 2.09642 0.00033 0.00000 -0.00005 -0.00005 2.09637 A26 2.12585 0.00006 0.00000 0.00238 0.00237 2.12822 A27 2.08100 -0.00014 0.00000 -0.00163 -0.00163 2.07937 A28 2.07631 0.00008 0.00000 -0.00073 -0.00073 2.07558 A29 1.59929 -0.00134 0.00000 -0.01305 -0.01303 1.58626 A30 2.07385 0.00043 0.00000 0.00097 0.00086 2.07471 A31 2.11871 -0.00179 0.00000 -0.02584 -0.02585 2.09287 A32 1.57490 0.00033 0.00000 0.02168 0.02176 1.59666 A33 2.06876 0.00142 0.00000 0.01982 0.01965 2.08841 A34 1.59816 -0.00049 0.00000 0.00026 0.00035 1.59851 A35 1.73305 -0.00009 0.00000 0.00046 0.00050 1.73354 A36 2.04166 -0.00143 0.00000 -0.00814 -0.00814 2.03352 A37 2.02233 0.00041 0.00000 0.00630 0.00630 2.02863 A38 2.21915 0.00103 0.00000 0.00188 0.00187 2.22102 A39 3.33234 -0.00144 0.00000 -0.01259 -0.01254 3.31980 A40 3.09832 0.00049 0.00000 0.00855 0.00867 3.10700 D1 -0.42099 0.00003 0.00000 -0.02592 -0.02593 -0.44691 D2 2.74356 0.00006 0.00000 -0.02297 -0.02297 2.72059 D3 1.67331 -0.00010 0.00000 -0.02849 -0.02849 1.64482 D4 -1.44533 -0.00007 0.00000 -0.02554 -0.02554 -1.47087 D5 -2.52249 0.00004 0.00000 -0.02610 -0.02610 -2.54858 D6 0.64206 0.00006 0.00000 -0.02315 -0.02314 0.61891 D7 -3.10945 -0.00004 0.00000 0.00238 0.00237 -3.10707 D8 0.02868 -0.00006 0.00000 0.00103 0.00102 0.02971 D9 0.01013 -0.00005 0.00000 -0.00037 -0.00037 0.00976 D10 -3.13493 -0.00007 0.00000 -0.00173 -0.00172 -3.13665 D11 3.12478 -0.00013 0.00000 -0.00772 -0.00773 3.11705 D12 -0.02524 -0.00008 0.00000 -0.00583 -0.00583 -0.03107 D13 0.00502 -0.00009 0.00000 -0.00485 -0.00485 0.00016 D14 3.13818 -0.00004 0.00000 -0.00296 -0.00296 3.13522 D15 -0.01163 0.00014 0.00000 0.00643 0.00644 -0.00519 D16 3.13088 -0.00008 0.00000 -0.00281 -0.00281 3.12808 D17 3.13342 0.00016 0.00000 0.00778 0.00779 3.14121 D18 -0.00725 -0.00007 0.00000 -0.00145 -0.00146 -0.00871 D19 3.13328 -0.00021 0.00000 -0.01148 -0.01144 3.12184 D20 -0.00205 -0.00009 0.00000 -0.00693 -0.00693 -0.00898 D21 -0.00922 0.00001 0.00000 -0.00231 -0.00229 -0.01151 D22 3.13863 0.00013 0.00000 0.00224 0.00221 3.14085 D23 0.96842 -0.00035 0.00000 0.03417 0.03396 1.00238 D24 0.53681 0.00109 0.00000 0.05067 0.05088 0.58769 D25 0.79957 -0.00026 0.00000 0.01755 0.01754 0.81711 D26 -2.17973 -0.00049 0.00000 0.02933 0.02913 -2.15060 D27 -2.61134 0.00095 0.00000 0.04583 0.04605 -2.56529 D28 -2.34858 -0.00040 0.00000 0.01272 0.01271 -2.33587 D29 0.01708 -0.00006 0.00000 0.00175 0.00174 0.01882 D30 -3.13622 0.00007 0.00000 0.00451 0.00449 -3.13173 D31 -3.11846 0.00008 0.00000 0.00626 0.00630 -3.11217 D32 0.01142 0.00021 0.00000 0.00902 0.00905 0.02047 D33 1.69132 0.00140 0.00000 -0.01864 -0.01850 1.67282 D34 -0.01916 0.00016 0.00000 0.00418 0.00418 -0.01498 D35 3.13084 0.00011 0.00000 0.00230 0.00229 3.13314 D36 3.13441 0.00002 0.00000 0.00134 0.00135 3.13575 D37 0.00122 -0.00002 0.00000 -0.00054 -0.00054 0.00068 D38 1.48695 0.00037 0.00000 0.03652 0.03670 1.52366 D39 -1.66404 0.00090 0.00000 0.04133 0.04151 -1.62253 D40 0.06438 -0.00020 0.00000 0.04823 0.04810 0.11249 D41 -3.08661 0.00033 0.00000 0.05304 0.05291 -3.03371 D42 2.98018 0.00017 0.00000 0.02283 0.02272 3.00290 D43 -0.17082 0.00070 0.00000 0.02763 0.02753 -0.14329 D44 -1.61137 -0.00012 0.00000 0.02797 0.02803 -1.58334 D45 1.52082 0.00041 0.00000 0.03278 0.03284 1.55365 Item Value Threshold Converged? Maximum Force 0.005827 0.000002 NO RMS Force 0.000952 0.000001 NO Maximum Displacement 0.101442 0.000006 NO RMS Displacement 0.024713 0.000004 NO Predicted change in Energy=-2.849581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175093 0.173443 0.074807 2 6 0 -0.045290 0.060484 1.575241 3 6 0 1.203279 0.005471 2.202448 4 6 0 1.331272 -0.139107 3.579988 5 6 0 0.197519 -0.232947 4.429142 6 8 0 0.291642 -0.391066 5.726491 7 6 0 -1.063518 -0.157929 3.780080 8 6 0 -1.171744 -0.024917 2.401552 9 1 0 -2.161226 0.019972 1.953831 10 1 0 -1.957219 -0.216085 4.393425 11 1 0 2.319549 -0.190132 4.026016 12 1 0 2.102689 0.073208 1.595964 13 1 0 0.707593 0.641597 -0.366807 14 1 0 -0.291773 -0.807164 -0.400678 15 1 0 -1.046079 0.770241 -0.207785 16 6 0 1.421116 1.117821 6.832995 17 1 0 1.704201 0.257731 7.408603 18 1 0 1.914001 1.300154 5.896503 19 6 0 0.139693 1.865974 7.167260 20 8 0 -0.470731 1.498714 8.203593 21 8 0 -0.188054 2.787716 6.377068 22 17 0 2.898398 2.413866 7.934438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510268 0.000000 3 C 2.540666 1.398335 0.000000 4 C 3.827940 2.440036 1.391008 0.000000 5 C 4.389103 2.879203 2.454905 1.419600 0.000000 6 O 5.698951 4.189308 3.661585 2.398289 1.310335 7 C 3.824677 2.438403 2.766585 2.403208 1.420254 8 C 2.538977 1.399636 2.383548 2.768906 2.455458 9 H 2.738431 2.149920 3.373709 3.855806 3.428529 10 H 4.688087 3.416741 3.852040 3.388477 2.155100 11 H 4.686948 3.414905 2.147026 1.085465 2.160406 12 H 2.740850 2.148117 1.086898 2.139278 3.427870 13 H 1.092395 2.162424 2.692849 4.071323 4.901646 14 H 1.096034 2.172055 3.109955 4.350435 4.888383 15 H 1.092997 2.164374 3.384333 4.563545 4.904489 16 C 7.008055 5.559882 4.767257 3.488552 3.016666 17 H 7.571223 6.093254 5.236278 3.867150 3.374618 18 H 6.286965 4.903969 3.978363 2.788778 2.729443 19 C 7.298400 5.879174 5.407591 4.278870 3.450522 20 O 8.241414 6.795922 6.406702 5.225648 4.206149 21 O 6.822981 5.524103 5.206164 4.324153 3.614897 22 Cl 8.731532 7.392097 6.444339 5.285337 5.156304 6 7 8 9 10 6 O 0.000000 7 C 2.383134 0.000000 8 C 3.651134 1.389152 0.000000 9 H 4.518681 2.138176 1.086989 0.000000 10 H 2.620126 1.085484 2.149668 2.459464 0.000000 11 H 2.654128 3.392147 3.854258 4.941198 4.292599 12 H 4.533949 3.853394 3.373501 4.279237 4.938858 13 H 6.194166 4.579602 3.411739 3.741911 5.522377 14 H 6.168931 4.300679 3.039532 3.118128 5.109453 15 H 6.193041 4.094493 2.730698 2.545396 4.793135 16 C 2.185589 4.137781 5.259891 6.151804 4.375380 17 H 2.290363 4.582490 5.781133 6.689738 4.766738 18 H 2.349719 3.933303 4.846887 5.813003 4.420924 19 C 2.682002 4.125153 5.292193 5.990141 4.052921 20 O 3.207571 4.760602 6.039582 6.641083 4.434812 21 O 3.279941 4.023382 4.968226 5.578426 4.010935 22 Cl 4.420164 6.290437 7.288796 8.191349 6.559911 11 12 13 14 15 11 H 0.000000 12 H 2.453880 0.000000 13 H 4.752586 2.474233 0.000000 14 H 5.176423 3.239611 1.760338 0.000000 15 H 5.493163 3.695146 1.765560 1.759088 0.000000 16 C 3.224446 5.383516 7.250728 7.678905 7.468631 17 H 3.467150 5.829203 7.848413 8.130362 8.113943 18 H 2.425725 4.476118 6.412345 6.997194 6.804793 19 C 4.341285 6.173062 7.654004 8.037756 7.549700 20 O 5.300001 7.232932 8.693380 8.909690 8.462445 21 O 4.547867 5.956089 7.133572 7.672793 6.940223 22 Cl 4.731980 6.803535 8.766484 9.488224 9.195445 16 17 18 19 20 16 C 0.000000 17 H 1.072948 0.000000 18 H 1.073871 1.848543 0.000000 19 C 1.521023 2.256630 2.254583 0.000000 20 O 2.367003 2.627237 3.324009 1.257571 0.000000 21 O 2.363439 3.323480 2.619621 1.257549 2.253359 22 Cl 2.252837 2.520224 2.522414 2.915339 3.501569 21 22 21 O 0.000000 22 Cl 3.477263 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 -4.867624 0.631839 0.803128 2 6 0 -3.494197 0.308535 0.264535 3 6 0 -2.622892 1.310186 -0.174626 4 6 0 -1.372418 1.018077 -0.709312 5 6 0 -0.907262 -0.317385 -0.833554 6 8 0 0.256981 -0.619635 -1.353324 7 6 0 -1.795531 -1.322745 -0.367344 8 6 0 -3.045539 -1.012564 0.153245 9 1 0 -3.690401 -1.820609 0.489044 10 1 0 -1.475326 -2.357714 -0.435036 11 1 0 -0.731314 1.824913 -1.050246 12 1 0 -2.932402 2.349460 -0.100725 13 1 0 -4.905963 1.643330 1.213911 14 1 0 -5.637030 0.570619 0.024953 15 1 0 -5.160172 -0.061606 1.595714 16 6 0 2.022937 0.270204 -0.422526 17 1 0 2.355044 0.294662 -1.442488 18 1 0 1.344367 1.028689 -0.079826 19 6 0 2.240023 -0.980048 0.416076 20 8 0 2.923309 -1.896231 -0.108532 21 8 0 1.719058 -0.979021 1.560639 22 17 0 3.805496 1.473574 0.248041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3650073 0.2943116 0.2699120 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 809.9849528344 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.12D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.005009 0.000717 -0.000483 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. Inv3: Mode=1 IEnd= 11880300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1447 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1653 170. Error on total polarization charges = 0.03095 SCF Done: E(RB3LYP) = -1034.73658804 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0034 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 0.11781029D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.49D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.66D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.21D+00 1.89D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D-02 1.16D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 5.04D-05 8.18D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.35D-07 4.26D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.37D-10 1.33D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.06D-13 5.67D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.65D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 248.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016623 0.000001089 -0.000003114 2 6 0.000001455 0.000002523 -0.000008242 3 6 0.000003378 -0.000043120 -0.000012058 4 6 -0.000000408 -0.000027912 -0.000016975 5 6 -0.000050353 0.000066549 0.000030449 6 8 0.000157650 -0.000054894 0.000019579 7 6 -0.000057541 -0.000028310 -0.000041406 8 6 0.000005093 0.000046672 -0.000009560 9 1 0.000001744 0.000040662 -0.000013517 10 1 -0.000031440 0.000040625 -0.000013448 11 1 -0.000024588 -0.000037315 0.000007910 12 1 0.000007709 -0.000033681 0.000009414 13 1 0.000020188 0.000006818 0.000000033 14 1 0.000020417 0.000006487 -0.000000392 15 1 0.000018108 0.000008635 -0.000010103 16 6 0.000010886 0.000010439 -0.000048395 17 1 -0.000047090 -0.000083247 0.000065144 18 1 0.000021142 -0.000013602 -0.000012165 19 6 -0.000036433 0.000097070 0.000042672 20 8 -0.000000687 0.000056732 -0.000027974 21 8 -0.000067352 -0.000056093 0.000003377 22 17 0.000031500 -0.000006128 0.000038774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157650 RMS 0.000039055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130320 RMS 0.000030270 Search for a saddle point. Step number 44 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02297 -0.00279 0.00008 0.00363 0.00703 Eigenvalues --- 0.01285 0.01423 0.01473 0.01694 0.01771 Eigenvalues --- 0.01875 0.02072 0.02148 0.02444 0.02675 Eigenvalues --- 0.02775 0.02834 0.04351 0.05393 0.05707 Eigenvalues --- 0.05814 0.06081 0.06920 0.07925 0.08517 Eigenvalues --- 0.10500 0.11012 0.11744 0.11839 0.12084 Eigenvalues --- 0.12560 0.13695 0.14549 0.17680 0.18607 Eigenvalues --- 0.19265 0.19587 0.20498 0.21663 0.22437 Eigenvalues --- 0.29769 0.29914 0.32077 0.32230 0.33051 Eigenvalues --- 0.33315 0.33530 0.34303 0.34426 0.34890 Eigenvalues --- 0.35051 0.35426 0.36031 0.38452 0.42759 Eigenvalues --- 0.43457 0.47289 0.50574 0.52388 0.71885 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61551 0.54153 0.23940 -0.23924 0.22020 D42 A32 A34 R15 R14 1 -0.22004 0.16413 0.16413 0.13371 0.12898 RFO step: Lambda0=2.863869905D-10 Lambda=-2.79238431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18317266 RMS(Int)= 0.03363970 Iteration 2 RMS(Cart)= 0.15136928 RMS(Int)= 0.01096294 Iteration 3 RMS(Cart)= 0.01298111 RMS(Int)= 0.00620249 Iteration 4 RMS(Cart)= 0.00008748 RMS(Int)= 0.00620243 Iteration 5 RMS(Cart)= 0.00000346 RMS(Int)= 0.00620243 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00620243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85399 0.00000 0.00000 -0.00024 -0.00024 2.85375 R2 2.06433 0.00001 0.00000 -0.00029 -0.00029 2.06403 R3 2.07120 -0.00001 0.00000 -0.00010 -0.00010 2.07111 R4 2.06547 0.00000 0.00000 0.00005 0.00005 2.06552 R5 2.64247 -0.00001 0.00000 -0.00031 -0.00031 2.64216 R6 2.64493 0.00001 0.00000 0.00064 0.00065 2.64557 R7 2.62862 0.00000 0.00000 0.00033 0.00033 2.62896 R8 2.05394 0.00000 0.00000 -0.00026 -0.00026 2.05368 R9 2.68266 0.00001 0.00000 -0.00128 -0.00128 2.68137 R10 2.05123 -0.00002 0.00000 0.00025 0.00025 2.05149 R11 2.47617 0.00008 0.00000 0.00148 0.00148 2.47765 R12 2.68389 0.00009 0.00000 0.00087 0.00087 2.68476 R13 4.13017 -0.00000 0.00000 -0.01259 -0.01731 4.11286 R14 4.32816 0.00002 0.00000 0.05161 0.04774 4.37589 R15 4.44032 -0.00001 0.00000 -0.04058 -0.04243 4.39789 R16 2.62512 0.00003 0.00000 -0.00000 0.00000 2.62512 R17 2.05127 0.00001 0.00000 -0.00041 -0.00041 2.05085 R18 2.05411 0.00000 0.00000 0.00002 0.00002 2.05413 R19 2.02758 0.00009 0.00000 0.00147 0.01706 2.04464 R20 2.02932 0.00003 0.00000 0.00355 0.00974 2.03906 R21 2.87432 0.00013 0.00000 0.00780 0.00780 2.88211 R22 4.25725 0.00004 0.00000 0.00986 0.00986 4.26711 R23 2.37646 -0.00004 0.00000 0.00062 0.00062 2.37709 R24 2.37642 -0.00003 0.00000 -0.00171 -0.00171 2.37471 A1 1.94361 -0.00000 0.00000 -0.00016 -0.00016 1.94345 A2 1.95329 0.00000 0.00000 -0.00210 -0.00210 1.95118 A3 1.94571 0.00000 0.00000 0.00139 0.00139 1.94710 A4 1.86927 -0.00000 0.00000 0.00041 0.00041 1.86968 A5 1.88113 -0.00001 0.00000 0.00087 0.00087 1.88200 A6 1.86661 0.00000 0.00000 -0.00036 -0.00036 1.86625 A7 2.12387 -0.00002 0.00000 -0.00062 -0.00060 2.12326 A8 2.11990 0.00002 0.00000 -0.00110 -0.00108 2.11882 A9 2.03914 -0.00000 0.00000 0.00168 0.00165 2.04079 A10 2.12992 0.00001 0.00000 -0.00169 -0.00173 2.12819 A11 2.07846 -0.00000 0.00000 0.00043 0.00045 2.07891 A12 2.07479 -0.00001 0.00000 0.00125 0.00127 2.07606 A13 2.12440 0.00003 0.00000 0.00026 0.00018 2.12458 A14 2.08931 -0.00001 0.00000 0.00576 0.00574 2.09506 A15 2.06944 -0.00002 0.00000 -0.00614 -0.00616 2.06328 A16 2.14462 -0.00003 0.00000 -0.01056 -0.01054 2.13408 A17 2.01779 -0.00004 0.00000 0.00168 0.00164 2.01943 A18 2.12073 0.00006 0.00000 0.00886 0.00888 2.12960 A19 2.04325 0.00001 0.00000 -0.03602 -0.03150 2.01175 A20 2.39982 0.00004 0.00000 -0.17656 -0.19376 2.20606 A21 1.60518 0.00001 0.00000 -0.10331 -0.07267 1.53251 A22 0.81914 0.00002 0.00000 -0.00073 0.00447 0.82361 A23 2.12673 -0.00001 0.00000 -0.00183 -0.00186 2.12487 A24 2.06005 0.00002 0.00000 0.00272 0.00274 2.06278 A25 2.09637 -0.00001 0.00000 -0.00086 -0.00085 2.09552 A26 2.12822 0.00001 0.00000 -0.00013 -0.00017 2.12805 A27 2.07937 -0.00001 0.00000 -0.00031 -0.00031 2.07907 A28 2.07558 -0.00000 0.00000 0.00049 0.00049 2.07607 A29 1.58626 -0.00000 0.00000 -0.01768 -0.01623 1.57003 A30 2.07471 -0.00001 0.00000 -0.00521 -0.00426 2.07045 A31 2.09287 -0.00004 0.00000 -0.00083 0.00211 2.09498 A32 1.59666 0.00001 0.00000 0.00043 0.00138 1.59804 A33 2.08841 0.00004 0.00000 0.00583 0.00160 2.09001 A34 1.59851 -0.00000 0.00000 -0.00769 -0.00691 1.59160 A35 1.73354 0.00001 0.00000 0.00754 0.00725 1.74080 A36 2.03352 -0.00000 0.00000 0.00887 0.00887 2.04239 A37 2.02863 0.00007 0.00000 -0.00139 -0.00139 2.02724 A38 2.22102 -0.00007 0.00000 -0.00748 -0.00748 2.21354 A39 3.31980 0.00001 0.00000 -0.01014 -0.00898 3.31083 A40 3.10700 0.00000 0.00000 0.03227 0.03152 3.13852 D1 -0.44691 -0.00001 0.00000 0.03141 0.03141 -0.41550 D2 2.72059 -0.00001 0.00000 0.03320 0.03320 2.75378 D3 1.64482 -0.00001 0.00000 0.03039 0.03039 1.67521 D4 -1.47087 -0.00001 0.00000 0.03217 0.03218 -1.43869 D5 -2.54858 -0.00001 0.00000 0.02946 0.02945 -2.51913 D6 0.61891 -0.00001 0.00000 0.03124 0.03124 0.65016 D7 -3.10707 -0.00002 0.00000 0.00247 0.00247 -3.10460 D8 0.02971 -0.00001 0.00000 0.00130 0.00128 0.03099 D9 0.00976 -0.00002 0.00000 0.00073 0.00072 0.01048 D10 -3.13665 -0.00001 0.00000 -0.00044 -0.00047 -3.13712 D11 3.11705 0.00000 0.00000 -0.01711 -0.01712 3.09993 D12 -0.03107 -0.00000 0.00000 -0.01036 -0.01036 -0.04144 D13 0.00016 0.00000 0.00000 -0.01539 -0.01538 -0.01522 D14 3.13522 -0.00000 0.00000 -0.00863 -0.00863 3.12659 D15 -0.00519 0.00002 0.00000 0.01831 0.01831 0.01312 D16 3.12808 0.00001 0.00000 0.00173 0.00167 3.12975 D17 3.14121 0.00000 0.00000 0.01948 0.01949 -3.12248 D18 -0.00871 -0.00000 0.00000 0.00290 0.00286 -0.00585 D19 3.12184 0.00001 0.00000 -0.02306 -0.02304 3.09880 D20 -0.00898 0.00001 0.00000 -0.02159 -0.02159 -0.03057 D21 -0.01151 0.00002 0.00000 -0.00671 -0.00676 -0.01827 D22 3.14085 0.00002 0.00000 -0.00524 -0.00530 3.13554 D23 1.00238 0.00006 0.00000 0.19079 0.16995 1.17233 D24 0.58769 0.00005 0.00000 0.03921 0.06690 0.65459 D25 0.81711 0.00003 0.00000 0.35353 0.34667 1.16378 D26 -2.15060 0.00005 0.00000 0.18919 0.16835 -1.98225 D27 -2.56529 0.00005 0.00000 0.03761 0.06531 -2.49999 D28 -2.33587 0.00003 0.00000 0.35192 0.34507 -1.99080 D29 0.01882 -0.00003 0.00000 0.00709 0.00707 0.02589 D30 -3.13173 0.00000 0.00000 0.01158 0.01157 -3.12016 D31 -3.11217 -0.00003 0.00000 0.00867 0.00865 -3.10352 D32 0.02047 0.00001 0.00000 0.01315 0.01315 0.03362 D33 1.67282 -0.00002 0.00000 0.39451 0.40183 2.07464 D34 -0.01498 0.00003 0.00000 0.01149 0.01149 -0.00348 D35 3.13314 0.00003 0.00000 0.00475 0.00475 3.13789 D36 3.13575 -0.00001 0.00000 0.00689 0.00689 -3.14054 D37 0.00068 -0.00001 0.00000 0.00015 0.00015 0.00083 D38 1.52366 0.00001 0.00000 -0.03229 -0.03333 1.49033 D39 -1.62253 0.00005 0.00000 -0.03085 -0.03189 -1.65442 D40 0.11249 0.00002 0.00000 -0.05972 -0.05834 0.05414 D41 -3.03371 0.00005 0.00000 -0.05828 -0.05690 -3.09060 D42 3.00290 -0.00000 0.00000 -0.06139 -0.06143 2.94147 D43 -0.14329 0.00003 0.00000 -0.05995 -0.05999 -0.20328 D44 -1.58334 0.00001 0.00000 -0.06456 -0.06486 -1.64820 D45 1.55365 0.00004 0.00000 -0.06311 -0.06341 1.49024 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 1.259279 0.000006 NO RMS Displacement 0.315820 0.000004 NO Predicted change in Energy=-7.759903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100975 0.091701 0.034133 2 6 0 0.005425 0.036486 1.539507 3 6 0 1.228513 -0.180839 2.181156 4 6 0 1.326562 -0.275914 3.565620 5 6 0 0.185954 -0.172927 4.403323 6 8 0 0.259183 -0.307738 5.705432 7 6 0 -1.046224 0.070752 3.739408 8 6 0 -1.124208 0.168370 2.355886 9 1 0 -2.091354 0.352364 1.895082 10 1 0 -1.941691 0.176956 4.343279 11 1 0 2.290638 -0.456136 4.031026 12 1 0 2.129073 -0.284183 1.581690 13 1 0 0.853687 0.362320 -0.422346 14 1 0 -0.398309 -0.874810 -0.388507 15 1 0 -0.845930 0.823219 -0.289329 16 6 0 1.348963 1.265189 6.742317 17 1 0 1.972075 0.443779 7.070471 18 1 0 1.497342 1.662320 5.750064 19 6 0 0.087474 1.624608 7.520484 20 8 0 -0.143786 0.968659 8.568607 21 8 0 -0.611823 2.553356 7.043449 22 17 0 2.779636 2.779513 7.613421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510139 0.000000 3 C 2.539985 1.398173 0.000000 4 C 3.826800 2.438879 1.391184 0.000000 5 C 4.386590 2.877131 2.454591 1.418921 0.000000 6 O 5.696744 4.187817 3.657352 2.391465 1.311116 7 C 3.824003 2.438586 2.768732 2.404266 1.420714 8 C 2.538390 1.399978 2.384906 2.768956 2.454589 9 H 2.737277 2.150045 3.374561 3.855850 3.428314 10 H 4.686603 3.416449 3.853957 3.389886 2.157058 11 H 4.689892 3.416510 2.150794 1.085599 2.156039 12 H 2.740317 2.148137 1.086760 2.140110 3.427783 13 H 1.092239 2.162078 2.685840 4.066303 4.900962 14 H 1.095982 2.170415 3.119506 4.355339 4.878077 15 H 1.093025 2.165270 3.378571 4.559435 4.906941 16 C 6.962696 5.512172 4.786407 3.530851 2.981889 17 H 7.343810 5.884315 4.984820 3.635743 3.268674 18 H 6.139489 4.753729 4.025743 2.925357 2.627087 19 C 7.644002 6.188776 5.750655 4.559416 3.599657 20 O 8.579518 7.092211 6.633557 5.361042 4.331460 21 O 7.446558 6.083502 5.874057 4.884404 3.878058 22 Cl 8.542123 7.218925 6.378022 5.275581 5.074330 6 7 8 9 10 6 O 0.000000 7 C 2.390103 0.000000 8 C 3.655121 1.389152 0.000000 9 H 4.525430 2.138490 1.086998 0.000000 10 H 2.633294 1.085265 2.148972 2.459031 0.000000 11 H 2.636753 3.390767 3.854514 4.941435 4.290795 12 H 4.527945 3.855417 3.374615 4.279651 4.940662 13 H 6.192905 4.584198 3.415883 3.747511 5.528081 14 H 6.155482 4.284106 3.024375 3.096310 5.087046 15 H 6.199798 4.103297 2.739239 2.558210 4.804103 16 C 2.176432 4.022570 5.153675 6.013711 4.215216 17 H 2.315623 4.510572 5.647135 6.580612 4.777692 18 H 2.327265 3.611864 4.541460 5.427302 4.001537 19 C 2.656664 4.242202 5.501080 6.165309 4.038297 20 O 3.160593 4.994176 6.340315 6.979167 4.659684 21 O 3.276401 4.155564 5.284311 5.791291 3.834937 22 Cl 4.418623 6.081330 7.049805 7.894111 6.305400 11 12 13 14 15 11 H 0.000000 12 H 2.460674 0.000000 13 H 4.750496 2.461856 0.000000 14 H 5.190183 3.258555 1.760435 0.000000 15 H 5.490016 3.684793 1.766018 1.758835 0.000000 16 C 3.346762 5.444373 7.238292 7.647301 7.379495 17 H 3.185837 5.539069 7.576261 7.936860 7.889980 18 H 2.841174 4.643630 6.340578 6.907429 6.532173 19 C 4.621661 6.563603 8.078923 8.308743 7.906115 20 O 5.342856 7.453356 9.066412 9.148391 8.886912 21 O 5.153253 6.737577 7.917477 8.187300 7.537760 22 Cl 4.852020 6.796414 8.609625 9.353303 8.912086 16 17 18 19 20 16 C 0.000000 17 H 1.081974 0.000000 18 H 1.079026 1.858411 0.000000 19 C 1.525150 2.269051 2.263524 0.000000 20 O 2.377302 2.645142 3.334465 1.257900 0.000000 21 O 2.365319 3.335802 2.629709 1.256643 2.248651 22 Cl 2.258057 2.530337 2.522796 2.930901 3.569029 21 22 21 O 0.000000 22 Cl 3.446449 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 -4.945373 0.609398 0.709455 2 6 0 -3.547831 0.268754 0.249718 3 6 0 -2.771063 1.178898 -0.473580 4 6 0 -1.499811 0.855946 -0.937274 5 6 0 -0.926843 -0.422906 -0.714603 6 8 0 0.250446 -0.754451 -1.186929 7 6 0 -1.717712 -1.329344 0.041257 8 6 0 -2.983150 -0.987380 0.501119 9 1 0 -3.550407 -1.717596 1.072580 10 1 0 -1.309611 -2.312426 0.252922 11 1 0 -0.927727 1.582830 -1.505504 12 1 0 -3.173129 2.166115 -0.685221 13 1 0 -5.085082 1.689619 0.790627 14 1 0 -5.705026 0.237205 0.012622 15 1 0 -5.165688 0.169156 1.685340 16 6 0 1.934628 0.317206 -0.319786 17 1 0 2.105602 0.622486 -1.343622 18 1 0 1.173153 0.825756 0.251029 19 6 0 2.509107 -1.000453 0.189951 20 8 0 3.222933 -1.659727 -0.608874 21 8 0 2.218771 -1.310629 1.372595 22 17 0 3.517000 1.740859 0.433961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946242 0.2913904 0.2639414 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 805.6382204903 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.30D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999705 0.000100 -0.005772 -0.023597 Ang= 2.78 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. Inv3: Mode=1 IEnd= 12204867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1529 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1062 94. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73642913 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0034 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 0.11904059D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.45D+02 1.29D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.30D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.15D+00 1.64D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.01D-02 1.20D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.54D-05 1.01D-03. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.05D-07 4.81D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.10D-10 1.32D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 4.06D-13 8.62D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 8.33D-16 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 249.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020436 0.000037738 -0.000009085 2 6 -0.000136086 0.000194908 -0.000008407 3 6 0.000107316 0.000173974 0.000199095 4 6 -0.000277752 -0.000644704 -0.000340758 5 6 0.000620058 -0.000148810 -0.000634571 6 8 -0.001790303 -0.000448124 0.000638819 7 6 0.000658933 0.000509116 0.000617995 8 6 0.000068673 -0.000417841 -0.000151298 9 1 0.000016472 -0.000158905 0.000014010 10 1 -0.000133506 -0.000124114 0.000075831 11 1 0.000049118 0.000230073 -0.000299524 12 1 0.000057846 0.000205452 -0.000028340 13 1 0.000030072 0.000065960 -0.000011896 14 1 0.000022610 0.000037488 -0.000027645 15 1 0.000020660 0.000048337 0.000013726 16 6 0.002639177 -0.004083140 -0.000615207 17 1 -0.003577959 0.004809339 -0.001547436 18 1 -0.000250069 -0.001010930 0.003242989 19 6 0.000015058 0.000406075 0.000478707 20 8 0.002836502 -0.000398757 -0.000821373 21 8 -0.000888046 0.000821641 -0.001349028 22 17 -0.000109211 -0.000104773 0.000563396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809339 RMS 0.001191878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005197392 RMS 0.000877410 Search for a saddle point. Step number 45 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02367 0.00007 0.00049 0.00179 0.00617 Eigenvalues --- 0.00975 0.01431 0.01476 0.01622 0.01747 Eigenvalues --- 0.01895 0.02068 0.02160 0.02325 0.02442 Eigenvalues --- 0.02767 0.02775 0.04367 0.05175 0.05698 Eigenvalues --- 0.05815 0.05989 0.06674 0.08047 0.08620 Eigenvalues --- 0.10517 0.10952 0.11134 0.11743 0.11845 Eigenvalues --- 0.12555 0.13713 0.14539 0.17620 0.18600 Eigenvalues --- 0.19280 0.19556 0.20205 0.21403 0.21798 Eigenvalues --- 0.29658 0.29871 0.30551 0.32105 0.33054 Eigenvalues --- 0.33214 0.33521 0.34297 0.34441 0.34675 Eigenvalues --- 0.34908 0.35081 0.35544 0.38570 0.42723 Eigenvalues --- 0.43482 0.47179 0.50520 0.52099 0.72373 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61865 0.55120 0.24016 -0.23486 0.21696 D42 A32 A34 R14 R15 1 -0.21166 0.16524 0.15830 0.13888 0.11101 RFO step: Lambda0=1.873234473D-07 Lambda=-9.06619356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12533052 RMS(Int)= 0.00513715 Iteration 2 RMS(Cart)= 0.00839619 RMS(Int)= 0.00036176 Iteration 3 RMS(Cart)= 0.00003024 RMS(Int)= 0.00036125 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85375 0.00003 0.00000 0.00030 0.00030 2.85405 R2 2.06403 0.00005 0.00000 0.00020 0.00020 2.06423 R3 2.07111 -0.00002 0.00000 -0.00028 -0.00028 2.07082 R4 2.06552 0.00000 0.00000 0.00008 0.00008 2.06560 R5 2.64216 -0.00012 0.00000 -0.00049 -0.00049 2.64167 R6 2.64557 -0.00006 0.00000 -0.00034 -0.00034 2.64523 R7 2.62896 -0.00024 0.00000 -0.00051 -0.00051 2.62845 R8 2.05368 0.00004 0.00000 0.00008 0.00008 2.05376 R9 2.68137 0.00026 0.00000 0.00019 0.00019 2.68157 R10 2.05149 -0.00012 0.00000 -0.00056 -0.00056 2.05093 R11 2.47765 0.00051 0.00000 0.00322 0.00322 2.48087 R12 2.68476 -0.00060 0.00000 -0.00217 -0.00217 2.68259 R13 4.11286 0.00084 0.00000 0.02498 0.02504 4.13790 R14 4.37589 -0.00046 0.00000 0.03538 0.03573 4.41162 R15 4.39789 -0.00035 0.00000 -0.00974 -0.00980 4.38809 R16 2.62512 0.00023 0.00000 0.00100 0.00099 2.62611 R17 2.05085 0.00014 0.00000 0.00042 0.00042 2.05127 R18 2.05413 -0.00005 0.00000 -0.00013 -0.00013 2.05399 R19 2.04464 -0.00520 0.00000 -0.01739 -0.01828 2.02636 R20 2.03906 -0.00301 0.00000 -0.01017 -0.01004 2.02902 R21 2.88211 -0.00229 0.00000 -0.00787 -0.00787 2.87424 R22 4.26711 0.00008 0.00000 0.00530 0.00530 4.27241 R23 2.37709 -0.00101 0.00000 -0.00013 -0.00013 2.37696 R24 2.37471 0.00163 0.00000 0.00144 0.00144 2.37616 A1 1.94345 -0.00004 0.00000 -0.00178 -0.00178 1.94167 A2 1.95118 0.00008 0.00000 0.00288 0.00288 1.95406 A3 1.94710 -0.00003 0.00000 -0.00084 -0.00084 1.94626 A4 1.86968 -0.00001 0.00000 0.00027 0.00027 1.86995 A5 1.88200 -0.00002 0.00000 -0.00121 -0.00121 1.88079 A6 1.86625 0.00001 0.00000 0.00069 0.00069 1.86694 A7 2.12326 -0.00012 0.00000 -0.00088 -0.00087 2.12239 A8 2.11882 0.00025 0.00000 0.00210 0.00211 2.12093 A9 2.04079 -0.00013 0.00000 -0.00101 -0.00105 2.03974 A10 2.12819 -0.00001 0.00000 0.00037 0.00033 2.12853 A11 2.07891 -0.00000 0.00000 0.00023 0.00023 2.07915 A12 2.07606 0.00002 0.00000 -0.00056 -0.00055 2.07551 A13 2.12458 0.00016 0.00000 0.00094 0.00082 2.12541 A14 2.09506 -0.00036 0.00000 -0.00342 -0.00351 2.09155 A15 2.06328 0.00021 0.00000 0.00303 0.00294 2.06623 A16 2.13408 0.00071 0.00000 0.00263 0.00258 2.13665 A17 2.01943 -0.00013 0.00000 -0.00057 -0.00066 2.01877 A18 2.12960 -0.00058 0.00000 -0.00183 -0.00188 2.12773 A19 2.01175 -0.00077 0.00000 -0.08531 -0.08621 1.92554 A20 2.20606 -0.00103 0.00000 -0.10808 -0.10861 2.09745 A21 1.53251 -0.00005 0.00000 -0.08368 -0.08327 1.44924 A22 0.82361 -0.00151 0.00000 -0.00669 -0.00693 0.81668 A23 2.12487 0.00003 0.00000 0.00039 0.00035 2.12522 A24 2.06278 -0.00001 0.00000 0.00063 0.00063 2.06342 A25 2.09552 -0.00002 0.00000 -0.00099 -0.00098 2.09454 A26 2.12805 0.00009 0.00000 0.00067 0.00062 2.12867 A27 2.07907 -0.00005 0.00000 -0.00001 -0.00000 2.07906 A28 2.07607 -0.00004 0.00000 -0.00066 -0.00066 2.07541 A29 1.57003 0.00035 0.00000 0.02393 0.02395 1.59399 A30 2.07045 0.00062 0.00000 0.00655 0.00658 2.07703 A31 2.09498 -0.00048 0.00000 -0.01066 -0.01139 2.08359 A32 1.59804 -0.00015 0.00000 0.00032 0.00031 1.59835 A33 2.09001 0.00003 0.00000 0.00893 0.00943 2.09944 A34 1.59160 0.00042 0.00000 -0.00612 -0.00611 1.58550 A35 1.74080 -0.00087 0.00000 -0.01274 -0.01275 1.72804 A36 2.04239 -0.00382 0.00000 -0.01742 -0.01742 2.02498 A37 2.02724 0.00126 0.00000 0.01117 0.01117 2.03841 A38 2.21354 0.00255 0.00000 0.00625 0.00625 2.21979 A39 3.31083 -0.00052 0.00000 0.01118 0.01120 3.32203 A40 3.13852 -0.00018 0.00000 0.01662 0.01662 3.15515 D1 -0.41550 -0.00001 0.00000 0.00805 0.00805 -0.40745 D2 2.75378 -0.00005 0.00000 -0.00145 -0.00145 2.75234 D3 1.67521 0.00001 0.00000 0.00913 0.00913 1.68434 D4 -1.43869 -0.00003 0.00000 -0.00037 -0.00037 -1.43906 D5 -2.51913 0.00006 0.00000 0.01140 0.01140 -2.50773 D6 0.65016 0.00002 0.00000 0.00190 0.00190 0.65205 D7 -3.10460 -0.00006 0.00000 -0.01600 -0.01600 -3.12060 D8 0.03099 0.00002 0.00000 -0.00916 -0.00916 0.02183 D9 0.01048 -0.00002 0.00000 -0.00686 -0.00687 0.00361 D10 -3.13712 0.00006 0.00000 -0.00001 -0.00003 -3.13715 D11 3.09993 0.00032 0.00000 0.02712 0.02713 3.12706 D12 -0.04144 0.00011 0.00000 0.01635 0.01636 -0.02508 D13 -0.01522 0.00028 0.00000 0.01805 0.01805 0.00284 D14 3.12659 0.00007 0.00000 0.00728 0.00729 3.13388 D15 0.01312 -0.00026 0.00000 -0.01679 -0.01679 -0.00367 D16 3.12975 0.00017 0.00000 0.00970 0.00967 3.13941 D17 -3.12248 -0.00034 0.00000 -0.02363 -0.02362 3.13709 D18 -0.00585 0.00009 0.00000 0.00287 0.00284 -0.00302 D19 3.09880 0.00048 0.00000 0.04844 0.04847 -3.13591 D20 -0.03057 0.00026 0.00000 0.02797 0.02798 -0.00260 D21 -0.01827 0.00007 0.00000 0.02250 0.02248 0.00421 D22 3.13554 -0.00015 0.00000 0.00203 0.00198 3.13753 D23 1.17233 -0.00093 0.00000 -0.11571 -0.11450 1.05783 D24 0.65459 0.00084 0.00000 -0.08575 -0.08751 0.56708 D25 1.16378 -0.00062 0.00000 -0.07936 -0.07882 1.08496 D26 -1.98225 -0.00069 0.00000 -0.09394 -0.09273 -2.07498 D27 -2.49999 0.00108 0.00000 -0.06399 -0.06573 -2.56572 D28 -1.99080 -0.00038 0.00000 -0.05759 -0.05704 -2.04784 D29 0.02589 -0.00000 0.00000 -0.01690 -0.01691 0.00898 D30 -3.12016 -0.00008 0.00000 -0.01005 -0.01006 -3.13021 D31 -3.10352 -0.00023 0.00000 -0.03734 -0.03733 -3.14085 D32 0.03362 -0.00031 0.00000 -0.03050 -0.03047 0.00315 D33 2.07464 0.00064 0.00000 0.08577 0.08456 2.15920 D34 -0.00348 -0.00028 0.00000 -0.00596 -0.00594 -0.00943 D35 3.13789 -0.00007 0.00000 0.00479 0.00480 -3.14050 D36 -3.14054 -0.00019 0.00000 -0.01293 -0.01292 3.12972 D37 0.00083 0.00001 0.00000 -0.00218 -0.00218 -0.00135 D38 1.49033 0.00048 0.00000 0.07209 0.07208 1.56240 D39 -1.65442 0.00039 0.00000 0.07056 0.07054 -1.58388 D40 0.05414 -0.00016 0.00000 0.04547 0.04549 0.09964 D41 -3.09060 -0.00025 0.00000 0.04393 0.04396 -3.04665 D42 2.94147 0.00068 0.00000 0.06811 0.06811 3.00958 D43 -0.20328 0.00059 0.00000 0.06657 0.06658 -0.13670 D44 -1.64820 0.00066 0.00000 0.05547 0.05545 -1.59274 D45 1.49024 0.00058 0.00000 0.05393 0.05392 1.54416 Item Value Threshold Converged? Maximum Force 0.005197 0.000002 NO RMS Force 0.000877 0.000001 NO Maximum Displacement 0.605430 0.000006 NO RMS Displacement 0.128837 0.000004 NO Predicted change in Energy=-5.075234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025819 0.170948 0.074733 2 6 0 0.015300 0.046478 1.579332 3 6 0 1.216853 -0.153125 2.265326 4 6 0 1.260361 -0.293267 3.648479 5 6 0 0.085696 -0.236988 4.442599 6 8 0 0.112792 -0.361416 5.749226 7 6 0 -1.126108 -0.026234 3.733886 8 6 0 -1.151439 0.104203 2.350575 9 1 0 -2.105460 0.265406 1.855329 10 1 0 -2.049112 0.034592 4.301905 11 1 0 2.212384 -0.448966 4.145763 12 1 0 2.145647 -0.199691 1.702912 13 1 0 0.939308 0.493549 -0.322353 14 1 0 -0.271962 -0.781209 -0.408647 15 1 0 -0.777940 0.895886 -0.247094 16 6 0 1.325992 1.229143 6.639714 17 1 0 1.947494 0.417875 6.964382 18 1 0 1.399940 1.567168 5.623283 19 6 0 0.163753 1.674864 7.513740 20 8 0 0.073829 1.118459 8.638226 21 8 0 -0.595763 2.557817 7.039820 22 17 0 2.864477 2.751550 7.293041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.539283 1.397912 0.000000 4 C 3.826410 2.438642 1.390915 0.000000 5 C 4.388291 2.878126 2.455008 1.419024 0.000000 6 O 5.701097 4.190931 3.660587 2.394723 1.312818 7 C 3.826084 2.439304 2.768074 2.402880 1.419563 8 C 2.539868 1.399796 2.383756 2.767547 2.454278 9 H 2.739407 2.149820 3.373578 3.854380 3.427466 10 H 4.688421 3.416774 3.853495 3.389258 2.156608 11 H 4.686911 3.414559 2.148173 1.085303 2.157742 12 H 2.739271 2.148080 1.086800 2.139560 3.427925 13 H 1.092346 2.161034 2.681660 4.060746 4.895621 14 H 1.095831 2.172474 3.124290 4.364215 4.894760 15 H 1.093066 2.164845 3.375185 4.554585 4.901274 16 C 6.785731 5.359485 4.588883 3.357011 2.918080 17 H 7.170928 5.733243 4.789677 3.460215 3.202269 18 H 5.896493 4.536879 3.777407 2.716717 2.525120 19 C 7.591873 6.155557 5.656537 4.473961 3.618450 20 O 8.616329 7.140067 6.598279 5.319624 4.409157 21 O 7.384742 6.041288 5.781918 4.803652 3.875678 22 Cl 8.192515 6.934097 6.035704 5.012677 4.977751 6 7 8 9 10 6 O 0.000000 7 C 2.389313 0.000000 8 C 3.655943 1.389678 0.000000 9 H 4.525039 2.138495 1.086927 0.000000 10 H 2.631614 1.085487 2.149035 2.458085 0.000000 11 H 2.643302 3.390262 3.852792 4.939655 4.291685 12 H 4.531149 3.854779 3.373810 4.279188 4.940208 13 H 6.186935 4.581396 3.415751 3.750328 5.524949 14 H 6.184146 4.296525 3.028322 3.095594 5.100303 15 H 6.191128 4.101186 2.741194 2.565151 4.801156 16 C 2.189680 4.004073 5.079357 5.966069 4.275937 17 H 2.334529 4.481112 5.566776 6.523197 4.817526 18 H 2.322078 3.534073 4.400048 5.308473 3.998849 19 C 2.694910 4.341057 5.554726 6.257277 4.231212 20 O 3.246208 5.177134 6.485719 7.175283 4.948265 21 O 3.269496 4.229395 5.321468 5.866283 3.996882 22 Cl 4.432346 6.025648 6.896666 7.774953 6.361770 11 12 13 14 15 11 H 0.000000 12 H 2.456443 0.000000 13 H 4.740582 2.457139 0.000000 14 H 5.198558 3.262159 1.760577 0.000000 15 H 5.481593 3.681056 1.765356 1.759193 0.000000 16 C 3.133932 5.204364 7.011490 7.501624 7.208725 17 H 2.960776 5.301294 7.356539 7.792647 7.724110 18 H 2.628294 4.364307 6.059325 6.685380 6.297230 19 C 4.477813 6.419313 7.962496 8.305803 7.856471 20 O 5.216557 7.357209 9.023943 9.250633 8.928828 21 O 5.030110 6.603163 7.798669 8.169064 7.476250 22 Cl 4.535845 6.362081 8.173070 9.035134 8.576965 16 17 18 19 20 16 C 0.000000 17 H 1.072302 0.000000 18 H 1.073713 1.849118 0.000000 19 C 1.520983 2.250233 2.261324 0.000000 20 O 2.360978 2.608293 3.324123 1.257832 0.000000 21 O 2.370359 3.324636 2.640226 1.257407 2.252778 22 Cl 2.260861 2.528817 2.517086 2.915797 3.502032 21 22 21 O 0.000000 22 Cl 3.474898 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 -4.828101 0.763103 0.713065 2 6 0 -3.472410 0.303466 0.231569 3 6 0 -2.643677 1.135309 -0.526979 4 6 0 -1.404445 0.711093 -0.994943 5 6 0 -0.909206 -0.590880 -0.724327 6 8 0 0.260985 -1.002277 -1.154325 7 6 0 -1.757517 -1.422091 0.053245 8 6 0 -2.996073 -0.983834 0.506143 9 1 0 -3.607647 -1.658818 1.099256 10 1 0 -1.414625 -2.423428 0.294141 11 1 0 -0.789655 1.385100 -1.582847 12 1 0 -2.975561 2.144023 -0.758247 13 1 0 -4.881007 1.852902 0.765582 14 1 0 -5.633211 0.432387 0.047280 15 1 0 -5.054759 0.369958 1.707478 16 6 0 1.856389 0.256678 -0.339206 17 1 0 2.029572 0.506592 -1.367497 18 1 0 1.044279 0.728063 0.181499 19 6 0 2.553207 -0.954270 0.261993 20 8 0 3.391222 -1.532044 -0.476957 21 8 0 2.235572 -1.264952 1.438283 22 17 0 3.281846 1.867410 0.357293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389141 0.3039750 0.2718085 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 808.9798897254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.27D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999481 0.031449 0.002745 -0.006445 Ang= 3.69 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. Inv3: Mode=1 IEnd= 11820675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1665 270. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1726 193. Error on total polarization charges = 0.03098 SCF Done: E(RB3LYP) = -1034.73660460 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0034 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 0.11797012D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.17D+02 1.15D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.92D+01 1.00D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.45D-01 1.69D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.67D-03 1.26D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.64D-05 8.17D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.95D-08 3.94D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.18D-10 9.41D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.15D-13 4.90D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.86D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.59D-15 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 246.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040111 -0.000035414 0.000008773 2 6 0.000014659 0.000004644 -0.000035319 3 6 -0.000088068 -0.000024514 0.000021681 4 6 0.000049095 -0.000056947 -0.000158455 5 6 -0.000092138 -0.000178308 0.000075125 6 8 0.000174047 0.000845489 -0.000373382 7 6 0.000047418 -0.000129026 -0.000047967 8 6 0.000002271 -0.000025002 0.000050783 9 1 -0.000018743 -0.000051876 0.000019630 10 1 0.000072365 -0.000050212 0.000062500 11 1 -0.000038757 -0.000079584 -0.000068119 12 1 0.000000350 -0.000003726 -0.000003596 13 1 -0.000032239 -0.000035401 -0.000011702 14 1 -0.000028983 -0.000044519 0.000010819 15 1 -0.000026091 -0.000037393 -0.000002713 16 6 -0.000397389 0.000745086 0.000126058 17 1 0.000412841 -0.000360607 0.000027319 18 1 0.000065594 0.000167555 0.000139372 19 6 0.000190734 0.000316597 0.000402291 20 8 -0.000402188 -0.000607713 -0.000197368 21 8 0.000197569 -0.000213829 -0.000239135 22 17 -0.000062236 -0.000145300 0.000193404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845489 RMS 0.000219805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001915650 RMS 0.000409110 Search for a saddle point. Step number 46 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02281 -0.00477 0.00006 0.00170 0.00658 Eigenvalues --- 0.01361 0.01448 0.01573 0.01745 0.01857 Eigenvalues --- 0.01916 0.02101 0.02150 0.02475 0.02752 Eigenvalues --- 0.02785 0.04420 0.04797 0.05611 0.05716 Eigenvalues --- 0.05809 0.06159 0.07049 0.08178 0.08765 Eigenvalues --- 0.10530 0.10991 0.11704 0.11758 0.11847 Eigenvalues --- 0.12566 0.13763 0.14555 0.17634 0.18557 Eigenvalues --- 0.19278 0.19572 0.20572 0.21555 0.22024 Eigenvalues --- 0.29639 0.29869 0.32107 0.32171 0.33053 Eigenvalues --- 0.33318 0.33545 0.34327 0.34440 0.34916 Eigenvalues --- 0.35088 0.35490 0.36081 0.38469 0.42809 Eigenvalues --- 0.43555 0.47161 0.50544 0.51966 0.72046 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 0.61388 -0.54832 0.24110 -0.23816 0.22080 D41 A34 A32 R14 R15 1 -0.21786 -0.16599 -0.15803 -0.13527 -0.12973 RFO step: Lambda0=4.449625069D-09 Lambda=-4.76586585D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.15929828 RMS(Int)= 0.03618977 Iteration 2 RMS(Cart)= 0.13770071 RMS(Int)= 0.01263561 Iteration 3 RMS(Cart)= 0.03131976 RMS(Int)= 0.00768921 Iteration 4 RMS(Cart)= 0.00095897 RMS(Int)= 0.00767913 Iteration 5 RMS(Cart)= 0.00002989 RMS(Int)= 0.00767913 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00767913 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.00767913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85405 -0.00002 0.00000 -0.00013 -0.00013 2.85392 R2 2.06423 -0.00004 0.00000 -0.00024 -0.00024 2.06399 R3 2.07082 0.00005 0.00000 0.00008 0.00008 2.07090 R4 2.06560 -0.00001 0.00000 0.00011 0.00011 2.06570 R5 2.64167 0.00009 0.00000 -0.00064 -0.00065 2.64102 R6 2.64523 -0.00014 0.00000 0.00043 0.00042 2.64566 R7 2.62845 0.00013 0.00000 0.00293 0.00293 2.63138 R8 2.05376 -0.00000 0.00000 -0.00002 -0.00002 2.05374 R9 2.68157 0.00010 0.00000 0.00004 0.00005 2.68161 R10 2.05093 -0.00006 0.00000 0.00036 0.00036 2.05128 R11 2.48087 -0.00001 0.00000 -0.00115 -0.00115 2.47972 R12 2.68259 -0.00015 0.00000 0.00154 0.00154 2.68412 R13 4.13790 -0.00052 0.00000 -0.02933 -0.03489 4.10300 R14 4.41162 0.00004 0.00000 -0.03057 -0.03467 4.37695 R15 4.38809 0.00064 0.00000 0.00008 -0.00197 4.38612 R16 2.62611 -0.00022 0.00000 -0.00318 -0.00318 2.62293 R17 2.05127 -0.00003 0.00000 -0.00037 -0.00037 2.05091 R18 2.05399 0.00000 0.00000 0.00007 0.00007 2.05407 R19 2.02636 0.00024 0.00000 0.00157 0.01772 2.04408 R20 2.02902 0.00012 0.00000 -0.00026 0.00799 2.03701 R21 2.87424 -0.00017 0.00000 -0.00011 -0.00011 2.87413 R22 4.27241 -0.00008 0.00000 -0.00816 -0.00816 4.26425 R23 2.37696 0.00011 0.00000 0.00071 0.00071 2.37766 R24 2.37616 -0.00017 0.00000 0.00266 0.00266 2.37881 A1 1.94167 0.00006 0.00000 0.00195 0.00195 1.94362 A2 1.95406 -0.00008 0.00000 -0.00053 -0.00054 1.95352 A3 1.94626 0.00002 0.00000 -0.00151 -0.00151 1.94475 A4 1.86995 0.00000 0.00000 0.00066 0.00066 1.87061 A5 1.88079 0.00001 0.00000 0.00015 0.00015 1.88094 A6 1.86694 -0.00001 0.00000 -0.00071 -0.00071 1.86623 A7 2.12239 0.00020 0.00000 0.00380 0.00380 2.12619 A8 2.12093 -0.00017 0.00000 -0.00387 -0.00387 2.11706 A9 2.03974 -0.00004 0.00000 0.00002 0.00001 2.03975 A10 2.12853 0.00006 0.00000 0.00178 0.00177 2.13030 A11 2.07915 -0.00003 0.00000 -0.00090 -0.00090 2.07825 A12 2.07551 -0.00003 0.00000 -0.00088 -0.00088 2.07463 A13 2.12541 -0.00014 0.00000 -0.00246 -0.00246 2.12295 A14 2.09155 0.00004 0.00000 -0.00235 -0.00236 2.08919 A15 2.06623 0.00010 0.00000 0.00482 0.00481 2.07104 A16 2.13665 0.00106 0.00000 0.01314 0.01312 2.14977 A17 2.01877 -0.00006 0.00000 -0.00072 -0.00073 2.01805 A18 2.12773 -0.00099 0.00000 -0.01234 -0.01236 2.11536 A19 1.92554 0.00190 0.00000 0.06161 0.06227 1.98781 A20 2.09745 0.00132 0.00000 0.27680 0.24928 2.34673 A21 1.44924 0.00192 0.00000 0.04807 0.09333 1.54257 A22 0.81668 -0.00008 0.00000 0.00389 0.00927 0.82595 A23 2.12522 0.00021 0.00000 0.00301 0.00301 2.12823 A24 2.06342 -0.00020 0.00000 -0.00338 -0.00338 2.06003 A25 2.09454 -0.00001 0.00000 0.00038 0.00037 2.09492 A26 2.12867 -0.00003 0.00000 -0.00162 -0.00162 2.12704 A27 2.07906 0.00004 0.00000 0.00108 0.00107 2.08014 A28 2.07541 -0.00001 0.00000 0.00056 0.00056 2.07597 A29 1.59399 -0.00109 0.00000 0.00481 0.00624 1.60023 A30 2.07703 -0.00037 0.00000 0.00222 0.00045 2.07748 A31 2.08359 0.00038 0.00000 0.01081 0.02272 2.10631 A32 1.59835 -0.00028 0.00000 -0.01392 -0.01397 1.58439 A33 2.09944 -0.00007 0.00000 -0.00934 -0.01990 2.07953 A34 1.58550 0.00019 0.00000 -0.00725 -0.00571 1.57979 A35 1.72804 0.00035 0.00000 0.00499 0.00464 1.73268 A36 2.02498 0.00020 0.00000 0.01095 0.01095 2.03592 A37 2.03841 -0.00048 0.00000 -0.01327 -0.01327 2.02514 A38 2.21979 0.00028 0.00000 0.00232 0.00232 2.22211 A39 3.32203 -0.00074 0.00000 0.00979 0.01088 3.33291 A40 3.15515 -0.00042 0.00000 -0.01165 -0.01182 3.14332 D1 -0.40745 -0.00001 0.00000 -0.00446 -0.00446 -0.41191 D2 2.75234 0.00008 0.00000 -0.00118 -0.00118 2.75115 D3 1.68434 -0.00002 0.00000 -0.00265 -0.00265 1.68169 D4 -1.43906 0.00007 0.00000 0.00063 0.00063 -1.43843 D5 -2.50773 -0.00007 0.00000 -0.00496 -0.00496 -2.51270 D6 0.65205 0.00001 0.00000 -0.00168 -0.00168 0.65037 D7 -3.12060 0.00018 0.00000 0.00345 0.00346 -3.11714 D8 0.02183 0.00005 0.00000 0.00063 0.00062 0.02246 D9 0.00361 0.00010 0.00000 0.00027 0.00028 0.00389 D10 -3.13715 -0.00004 0.00000 -0.00255 -0.00256 -3.13971 D11 3.12706 -0.00020 0.00000 -0.00065 -0.00064 3.12642 D12 -0.02508 -0.00005 0.00000 0.00061 0.00061 -0.02447 D13 0.00284 -0.00012 0.00000 0.00244 0.00245 0.00529 D14 3.13388 0.00003 0.00000 0.00371 0.00370 3.13758 D15 -0.00367 0.00001 0.00000 -0.00397 -0.00399 -0.00766 D16 3.13941 -0.00023 0.00000 -0.00752 -0.00754 3.13187 D17 3.13709 0.00015 0.00000 -0.00116 -0.00115 3.13593 D18 -0.00302 -0.00009 0.00000 -0.00470 -0.00471 -0.00773 D19 -3.13591 -0.00050 0.00000 -0.00712 -0.00721 3.14007 D20 -0.00260 -0.00011 0.00000 0.00471 0.00471 0.00211 D21 0.00421 -0.00026 0.00000 -0.00363 -0.00369 0.00052 D22 3.13753 0.00013 0.00000 0.00819 0.00822 -3.13744 D23 1.05783 0.00047 0.00000 0.00125 -0.02159 1.03624 D24 0.56708 -0.00024 0.00000 0.04703 0.07311 0.64019 D25 1.08496 0.00061 0.00000 -0.23033 -0.23355 0.85141 D26 -2.07498 0.00005 0.00000 -0.01137 -0.03421 -2.10919 D27 -2.56572 -0.00066 0.00000 0.03442 0.06048 -2.50524 D28 -2.04784 0.00018 0.00000 -0.24294 -0.24617 -2.29402 D29 0.00898 0.00009 0.00000 -0.00200 -0.00199 0.00698 D30 -3.13021 -0.00008 0.00000 -0.00625 -0.00622 -3.13643 D31 -3.14085 0.00049 0.00000 0.00989 0.00979 -3.13105 D32 0.00315 0.00032 0.00000 0.00564 0.00557 0.00872 D33 2.15920 0.00035 0.00000 -0.51166 -0.48894 1.67026 D34 -0.00943 0.00002 0.00000 -0.00155 -0.00157 -0.01099 D35 -3.14050 -0.00013 0.00000 -0.00281 -0.00281 3.13988 D36 3.12972 0.00020 0.00000 0.00277 0.00274 3.13246 D37 -0.00135 0.00005 0.00000 0.00150 0.00149 0.00014 D38 1.56240 -0.00059 0.00000 -0.04548 -0.04641 1.51599 D39 -1.58388 -0.00014 0.00000 -0.04670 -0.04763 -1.63151 D40 0.09964 -0.00021 0.00000 -0.04472 -0.04302 0.05662 D41 -3.04665 0.00024 0.00000 -0.04594 -0.04424 -3.09088 D42 3.00958 -0.00059 0.00000 -0.02620 -0.02621 2.98337 D43 -0.13670 -0.00014 0.00000 -0.02742 -0.02743 -0.16413 D44 -1.59274 -0.00017 0.00000 -0.03382 -0.03459 -1.62733 D45 1.54416 0.00028 0.00000 -0.03505 -0.03581 1.50835 Item Value Threshold Converged? Maximum Force 0.001916 0.000002 NO RMS Force 0.000409 0.000001 NO Maximum Displacement 1.386830 0.000006 NO RMS Displacement 0.314722 0.000004 NO Predicted change in Energy=-1.244099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159489 0.244121 0.114214 2 6 0 -0.030765 0.078019 1.609750 3 6 0 1.214712 -0.026715 2.235064 4 6 0 1.338407 -0.208627 3.610045 5 6 0 0.201537 -0.288711 4.455509 6 8 0 0.282975 -0.461239 5.753776 7 6 0 -1.056387 -0.174073 3.805925 8 6 0 -1.160659 -0.003645 2.432384 9 1 0 -2.148354 0.076987 1.985785 10 1 0 -1.952216 -0.225053 4.416460 11 1 0 2.324960 -0.294209 4.054659 12 1 0 2.115886 0.033658 1.630617 13 1 0 0.746892 0.673978 -0.317798 14 1 0 -0.336144 -0.712631 -0.390120 15 1 0 -0.995450 0.899294 -0.144307 16 6 0 1.392512 1.097484 6.780171 17 1 0 1.733010 0.279706 7.400923 18 1 0 1.851100 1.248807 5.816453 19 6 0 0.113441 1.847876 7.117953 20 8 0 -0.477083 1.508886 8.175993 21 8 0 -0.231023 2.745982 6.305941 22 17 0 2.892361 2.487148 7.734777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.541611 1.397570 0.000000 4 C 3.830079 2.440897 1.392467 0.000000 5 C 4.388746 2.878680 2.454698 1.419048 0.000000 6 O 5.700699 4.190726 3.665826 2.402777 1.312210 7 C 3.822046 2.436931 2.765358 2.403040 1.420378 8 C 2.537251 1.400020 2.383664 2.770241 2.455580 9 H 2.736109 2.150717 3.373886 3.857110 3.428594 10 H 4.684369 3.414886 3.850618 3.388034 2.155047 11 H 4.689285 3.415490 2.148285 1.085492 2.160934 12 H 2.742462 2.147210 1.086791 2.140400 3.427634 13 H 1.092217 2.162258 2.688296 4.069009 4.899862 14 H 1.095872 2.172064 3.125257 4.365715 4.893765 15 H 1.093122 2.163753 3.376939 4.557361 4.899228 16 C 6.897239 5.458780 4.685448 3.429074 2.957027 17 H 7.528541 6.057166 5.200829 3.842517 3.368081 18 H 6.129224 4.754841 3.854645 2.693548 2.633854 19 C 7.190193 5.787357 5.345044 4.246783 3.414875 20 O 8.166564 6.735141 6.365130 5.205164 4.187348 21 O 6.678466 5.404844 5.133229 4.296590 3.580582 22 Cl 8.509873 7.201704 6.275417 5.166758 5.069470 6 7 8 9 10 6 O 0.000000 7 C 2.381277 0.000000 8 C 3.650358 1.387995 0.000000 9 H 4.516503 2.137365 1.086965 0.000000 10 H 2.615392 1.085293 2.147589 2.457209 0.000000 11 H 2.661692 3.392611 3.855612 4.942526 4.293008 12 H 4.539266 3.852068 3.373421 4.279224 4.937337 13 H 6.194187 4.579967 3.414883 3.747712 5.523282 14 H 6.180127 4.291339 3.024735 3.090716 5.094372 15 H 6.186502 4.093917 2.735312 2.557864 4.793761 16 C 2.171216 4.057105 5.160854 6.046923 4.303886 17 H 2.316180 4.572817 5.756733 6.665568 4.768929 18 H 2.321035 3.810550 4.700133 5.660637 4.312477 19 C 2.687328 4.052938 5.196731 5.881404 3.982718 20 O 3.213443 4.718627 5.978634 6.569791 4.395071 21 O 3.294745 3.931669 4.840363 5.428023 3.919144 22 Cl 4.407522 6.173377 7.123650 8.016770 6.468167 11 12 13 14 15 11 H 0.000000 12 H 2.455034 0.000000 13 H 4.748270 2.465861 0.000000 14 H 5.197366 3.263858 1.760933 0.000000 15 H 5.484605 3.685117 1.765397 1.758810 0.000000 16 C 3.199169 5.307815 7.139842 7.594593 7.327348 17 H 3.446341 5.788227 7.791440 8.121975 8.047290 18 H 2.389426 4.366683 6.259292 6.866791 6.614806 19 C 4.343169 6.116538 7.554449 7.945407 7.407420 20 O 5.299811 7.193173 8.622046 8.850610 8.358690 21 O 4.565532 5.892652 7.008812 7.537260 6.752799 22 Cl 4.647705 6.624448 8.528458 9.309983 8.928400 16 17 18 19 20 16 C 0.000000 17 H 1.081681 0.000000 18 H 1.077940 1.861088 0.000000 19 C 1.520924 2.272055 2.252165 0.000000 20 O 2.369168 2.645019 3.324983 1.258206 0.000000 21 O 2.361844 3.337503 2.610818 1.258814 2.255669 22 Cl 2.256543 2.515623 2.509518 2.917454 3.536216 21 22 21 O 0.000000 22 Cl 3.444430 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 -4.770584 0.670833 0.858493 2 6 0 -3.422854 0.319921 0.274309 3 6 0 -2.573250 1.294593 -0.256152 4 6 0 -1.342090 0.973301 -0.821819 5 6 0 -0.877570 -0.366204 -0.882223 6 8 0 0.275837 -0.703073 -1.409542 7 6 0 -1.749342 -1.344048 -0.333308 8 6 0 -2.977982 -1.006302 0.217057 9 1 0 -3.607411 -1.794427 0.622238 10 1 0 -1.430400 -2.381200 -0.354593 11 1 0 -0.716334 1.760315 -1.230879 12 1 0 -2.882309 2.336155 -0.228806 13 1 0 -4.803351 1.712357 1.185743 14 1 0 -5.579635 0.534216 0.132058 15 1 0 -5.007796 0.042520 1.720972 16 6 0 1.986252 0.234093 -0.455405 17 1 0 2.379688 0.264239 -1.462547 18 1 0 1.266928 0.977514 -0.152336 19 6 0 2.214286 -0.980712 0.430856 20 8 0 2.927453 -1.901170 -0.045830 21 8 0 1.670355 -0.946646 1.565577 22 17 0 3.674721 1.540152 0.276215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3053921 0.3055445 0.2795535 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 813.6183235000 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.13D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999351 -0.022579 0.006398 0.027342 Ang= -4.13 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. Inv3: Mode=1 IEnd= 11916147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1754 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1690 1665. Error on total polarization charges = 0.03093 SCF Done: E(RB3LYP) = -1034.73637081 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0034 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 0.12149092D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.36D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.53D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.13D+00 1.78D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 9.84D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.90D-05 7.98D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.22D-07 3.67D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.18D-10 1.28D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.73D-13 4.71D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 6.90D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 247.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081939 -0.000063962 -0.000013542 2 6 -0.000178109 -0.000005035 -0.000030886 3 6 0.000112461 -0.000094495 0.000351779 4 6 -0.000266557 0.000002260 0.000101582 5 6 -0.001779803 -0.000004570 -0.000254331 6 8 0.001441416 0.000638025 -0.000302612 7 6 0.000036016 -0.000387736 -0.000004079 8 6 0.000142742 0.000006145 -0.000217448 9 1 0.000039341 0.000014198 -0.000046329 10 1 0.000012249 0.000068185 0.000073562 11 1 -0.000017698 -0.000115367 -0.000068716 12 1 0.000050941 -0.000048671 0.000039530 13 1 0.000083751 -0.000033006 -0.000008777 14 1 0.000059016 -0.000036453 -0.000024666 15 1 0.000057278 -0.000008047 -0.000038873 16 6 0.002827727 -0.004041103 -0.001421906 17 1 -0.002889673 0.003971783 -0.003520800 18 1 -0.001033078 -0.000912876 0.003137029 19 6 -0.000041729 0.000902277 0.000015012 20 8 0.000524973 0.000326969 -0.000524851 21 8 -0.000271893 -0.001418714 0.001392910 22 17 0.001008692 0.001240194 0.001366412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041103 RMS 0.001173512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005254208 RMS 0.000812604 Search for a saddle point. Step number 47 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02413 0.00003 0.00120 0.00304 0.00713 Eigenvalues --- 0.01410 0.01429 0.01525 0.01704 0.01792 Eigenvalues --- 0.01901 0.02089 0.02149 0.02453 0.02756 Eigenvalues --- 0.02774 0.03869 0.04376 0.05704 0.05773 Eigenvalues --- 0.05809 0.06103 0.06900 0.08184 0.08527 Eigenvalues --- 0.10445 0.10988 0.11492 0.11740 0.11843 Eigenvalues --- 0.12550 0.13705 0.14544 0.17621 0.18550 Eigenvalues --- 0.19268 0.19593 0.20473 0.21566 0.22580 Eigenvalues --- 0.29679 0.29865 0.31027 0.32116 0.33050 Eigenvalues --- 0.33256 0.33501 0.34287 0.34433 0.34904 Eigenvalues --- 0.34982 0.35072 0.35490 0.38440 0.42747 Eigenvalues --- 0.43563 0.47212 0.50392 0.52067 0.71624 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.60827 0.55603 0.24084 -0.23401 0.21834 D42 A32 A34 R14 R15 1 -0.21151 0.16673 0.15986 0.15358 0.10462 RFO step: Lambda0=3.093785789D-05 Lambda=-5.59526760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06145446 RMS(Int)= 0.00148795 Iteration 2 RMS(Cart)= 0.00161926 RMS(Int)= 0.00009018 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00009018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85392 0.00005 0.00000 0.00012 0.00012 2.85403 R2 2.06399 0.00005 0.00000 0.00031 0.00031 2.06430 R3 2.07090 0.00003 0.00000 0.00025 0.00025 2.07114 R4 2.06570 -0.00003 0.00000 -0.00017 -0.00017 2.06553 R5 2.64102 -0.00017 0.00000 0.00133 0.00133 2.64235 R6 2.64566 0.00015 0.00000 -0.00078 -0.00078 2.64488 R7 2.63138 -0.00061 0.00000 -0.00256 -0.00256 2.62882 R8 2.05374 0.00002 0.00000 0.00020 0.00020 2.05393 R9 2.68161 -0.00040 0.00000 0.00127 0.00127 2.68288 R10 2.05128 -0.00004 0.00000 -0.00003 -0.00003 2.05125 R11 2.47972 0.00015 0.00000 -0.00322 -0.00322 2.47649 R12 2.68412 0.00001 0.00000 0.00006 0.00006 2.68419 R13 4.10300 0.00095 0.00000 0.03337 0.03350 4.13650 R14 4.37695 -0.00109 0.00000 -0.04299 -0.04312 4.33382 R15 4.38612 -0.00016 0.00000 0.04576 0.04577 4.43189 R16 2.62293 0.00053 0.00000 0.00209 0.00209 2.62503 R17 2.05091 0.00003 0.00000 0.00023 0.00023 2.05114 R18 2.05407 -0.00002 0.00000 0.00005 0.00005 2.05411 R19 2.04408 -0.00525 0.00000 -0.01679 -0.01680 2.02728 R20 2.03701 -0.00263 0.00000 -0.00802 -0.00799 2.02903 R21 2.87413 -0.00009 0.00000 0.00093 0.00093 2.87506 R22 4.26425 0.00201 0.00000 -0.00631 -0.00631 4.25794 R23 2.37766 -0.00077 0.00000 -0.00115 -0.00115 2.37651 R24 2.37881 -0.00184 0.00000 -0.00230 -0.00230 2.37651 A1 1.94362 -0.00006 0.00000 -0.00025 -0.00025 1.94337 A2 1.95352 -0.00000 0.00000 0.00001 0.00001 1.95353 A3 1.94475 0.00009 0.00000 0.00090 0.00090 1.94565 A4 1.87061 -0.00003 0.00000 -0.00112 -0.00112 1.86949 A5 1.88094 -0.00000 0.00000 0.00004 0.00004 1.88098 A6 1.86623 0.00000 0.00000 0.00037 0.00037 1.86660 A7 2.12619 -0.00041 0.00000 -0.00207 -0.00206 2.12413 A8 2.11706 0.00049 0.00000 0.00270 0.00270 2.11976 A9 2.03975 -0.00009 0.00000 -0.00070 -0.00070 2.03905 A10 2.13030 0.00001 0.00000 -0.00033 -0.00033 2.12997 A11 2.07825 0.00005 0.00000 0.00019 0.00019 2.07844 A12 2.07463 -0.00007 0.00000 0.00013 0.00013 2.07476 A13 2.12295 0.00036 0.00000 0.00168 0.00168 2.12462 A14 2.08919 -0.00023 0.00000 -0.00037 -0.00038 2.08882 A15 2.07104 -0.00013 0.00000 -0.00132 -0.00132 2.06972 A16 2.14977 -0.00175 0.00000 -0.00524 -0.00524 2.14453 A17 2.01805 0.00003 0.00000 -0.00075 -0.00076 2.01729 A18 2.11536 0.00173 0.00000 0.00596 0.00595 2.12132 A19 1.98781 0.00147 0.00000 0.04691 0.04693 2.03474 A20 2.34673 0.00035 0.00000 0.04902 0.04878 2.39551 A21 1.54257 0.00191 0.00000 0.05539 0.05536 1.59793 A22 0.82595 -0.00152 0.00000 -0.00639 -0.00662 0.81933 A23 2.12823 -0.00032 0.00000 -0.00117 -0.00117 2.12706 A24 2.06003 0.00009 0.00000 0.00056 0.00056 2.06059 A25 2.09492 0.00023 0.00000 0.00060 0.00060 2.09552 A26 2.12704 0.00001 0.00000 0.00124 0.00124 2.12828 A27 2.08014 -0.00006 0.00000 -0.00067 -0.00067 2.07946 A28 2.07597 0.00005 0.00000 -0.00055 -0.00055 2.07542 A29 1.60023 0.00008 0.00000 -0.00980 -0.00984 1.59038 A30 2.07748 0.00021 0.00000 -0.00286 -0.00295 2.07453 A31 2.10631 -0.00122 0.00000 -0.01480 -0.01525 2.09106 A32 1.58439 0.00013 0.00000 0.01299 0.01301 1.59739 A33 2.07953 0.00103 0.00000 0.01020 0.01006 2.08959 A34 1.57979 0.00057 0.00000 0.01920 0.01912 1.59891 A35 1.73268 -0.00071 0.00000 0.00291 0.00292 1.73560 A36 2.03592 -0.00068 0.00000 -0.00430 -0.00430 2.03162 A37 2.02514 0.00120 0.00000 0.00534 0.00534 2.03047 A38 2.22211 -0.00052 0.00000 -0.00103 -0.00103 2.22108 A39 3.33291 -0.00063 0.00000 -0.00689 -0.00693 3.32598 A40 3.14332 -0.00048 0.00000 -0.03211 -0.03206 3.11126 D1 -0.41191 0.00001 0.00000 -0.02699 -0.02699 -0.43890 D2 2.75115 0.00006 0.00000 -0.02368 -0.02368 2.72747 D3 1.68169 -0.00007 0.00000 -0.02858 -0.02858 1.65312 D4 -1.43843 -0.00002 0.00000 -0.02527 -0.02527 -1.46370 D5 -2.51270 -0.00001 0.00000 -0.02748 -0.02748 -2.54018 D6 0.65037 0.00005 0.00000 -0.02418 -0.02417 0.62620 D7 -3.11714 0.00009 0.00000 0.00715 0.00714 -3.10999 D8 0.02246 0.00000 0.00000 0.00489 0.00489 0.02735 D9 0.00389 0.00005 0.00000 0.00403 0.00403 0.00791 D10 -3.13971 -0.00004 0.00000 0.00177 0.00177 -3.13793 D11 3.12642 -0.00013 0.00000 -0.00699 -0.00700 3.11943 D12 -0.02447 -0.00004 0.00000 -0.00447 -0.00447 -0.02894 D13 0.00529 -0.00007 0.00000 -0.00383 -0.00383 0.00146 D14 3.13758 0.00001 0.00000 -0.00130 -0.00130 3.13628 D15 -0.00766 0.00001 0.00000 0.00156 0.00156 -0.00609 D16 3.13187 -0.00018 0.00000 -0.00361 -0.00361 3.12826 D17 3.13593 0.00010 0.00000 0.00381 0.00381 3.13975 D18 -0.00773 -0.00008 0.00000 -0.00136 -0.00136 -0.00909 D19 3.14007 -0.00037 0.00000 -0.01447 -0.01445 3.12561 D20 0.00211 -0.00004 0.00000 -0.00707 -0.00707 -0.00497 D21 0.00052 -0.00019 0.00000 -0.00935 -0.00933 -0.00882 D22 -3.13744 0.00014 0.00000 -0.00195 -0.00196 -3.13940 D23 1.03624 -0.00018 0.00000 -0.02776 -0.02750 1.00873 D24 0.64019 0.00031 0.00000 -0.03644 -0.03671 0.60347 D25 0.85141 0.00041 0.00000 -0.03223 -0.03221 0.81919 D26 -2.10919 -0.00054 0.00000 -0.03558 -0.03532 -2.14451 D27 -2.50524 -0.00005 0.00000 -0.04426 -0.04453 -2.54977 D28 -2.29402 0.00006 0.00000 -0.04005 -0.04004 -2.33405 D29 0.00698 0.00002 0.00000 0.00728 0.00727 0.01425 D30 -3.13643 -0.00004 0.00000 0.00270 0.00269 -3.13374 D31 -3.13105 0.00035 0.00000 0.01454 0.01456 -3.11649 D32 0.00872 0.00029 0.00000 0.00997 0.00998 0.01870 D33 1.67026 0.00183 0.00000 -0.00578 -0.00613 1.66413 D34 -0.01099 0.00004 0.00000 -0.00197 -0.00196 -0.01296 D35 3.13988 -0.00004 0.00000 -0.00448 -0.00449 3.13539 D36 3.13246 0.00010 0.00000 0.00270 0.00270 3.13516 D37 0.00014 0.00002 0.00000 0.00018 0.00018 0.00033 D38 1.51599 0.00002 0.00000 0.01460 0.01472 1.53071 D39 -1.63151 0.00010 0.00000 0.01648 0.01661 -1.61491 D40 0.05662 -0.00006 0.00000 0.06047 0.06031 0.11693 D41 -3.09088 0.00002 0.00000 0.06235 0.06220 -3.02869 D42 2.98337 0.00002 0.00000 0.02039 0.02035 3.00372 D43 -0.16413 0.00010 0.00000 0.02227 0.02223 -0.14190 D44 -1.62733 0.00050 0.00000 0.04671 0.04678 -1.58055 D45 1.50835 0.00058 0.00000 0.04859 0.04866 1.55701 Item Value Threshold Converged? Maximum Force 0.005254 0.000002 NO RMS Force 0.000813 0.000001 NO Maximum Displacement 0.337932 0.000006 NO RMS Displacement 0.061257 0.000004 NO Predicted change in Energy=-2.756416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172989 0.196919 0.080197 2 6 0 -0.044978 0.068804 1.579587 3 6 0 1.202536 -0.001018 2.207278 4 6 0 1.328309 -0.156156 3.583982 5 6 0 0.193283 -0.245261 4.432147 6 8 0 0.285593 -0.408968 5.729104 7 6 0 -1.066593 -0.159169 3.781863 8 6 0 -1.172662 -0.015110 2.404327 9 1 0 -2.161479 0.040079 1.956285 10 1 0 -1.961685 -0.215187 4.393254 11 1 0 2.316030 -0.218324 4.029850 12 1 0 2.102944 0.063859 1.601972 13 1 0 0.716752 0.655640 -0.357099 14 1 0 -0.304663 -0.777419 -0.404104 15 1 0 -1.034701 0.809566 -0.196992 16 6 0 1.419809 1.105807 6.829320 17 1 0 1.695759 0.249432 7.413575 18 1 0 1.912221 1.272828 5.889907 19 6 0 0.143503 1.866016 7.157698 20 8 0 -0.464355 1.514092 8.200869 21 8 0 -0.183351 2.779517 6.357552 22 17 0 2.910942 2.401097 7.913603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510288 0.000000 3 C 2.540812 1.398271 0.000000 4 C 3.828194 2.440107 1.391114 0.000000 5 C 4.389663 2.879670 2.455256 1.419721 0.000000 6 O 5.699785 4.189992 3.662030 2.398483 1.310504 7 C 3.824611 2.438378 2.766455 2.403066 1.420412 8 C 2.538874 1.399610 2.383399 2.768815 2.455775 9 H 2.738319 2.149954 3.373616 3.855713 3.428734 10 H 4.687400 3.416305 3.851838 3.388580 2.155529 11 H 4.686940 3.414761 2.146825 1.085475 2.160699 12 H 2.741054 2.148045 1.086895 2.139353 3.428156 13 H 1.092379 2.162259 2.691323 4.070029 4.901277 14 H 1.096002 2.172224 3.113481 4.354009 4.890855 15 H 1.093031 2.164374 3.382720 4.562039 4.904032 16 C 6.993836 5.548033 4.757682 3.483266 3.012671 17 H 7.567920 6.090830 5.235601 3.868502 3.375066 18 H 6.265653 4.884584 3.960820 2.774931 2.717426 19 C 7.278535 5.863516 5.395741 4.273686 3.447985 20 O 8.231959 6.790148 6.402907 5.226760 4.210829 21 O 6.787864 5.495094 5.184287 4.312306 3.605318 22 Cl 8.702372 7.368637 6.422690 5.271612 5.148730 6 7 8 9 10 6 O 0.000000 7 C 2.383812 0.000000 8 C 3.651818 1.389103 0.000000 9 H 4.519289 2.138038 1.086989 0.000000 10 H 2.621508 1.085416 2.149051 2.458434 0.000000 11 H 2.654522 3.392217 3.854166 4.941106 4.293125 12 H 4.534265 3.853263 3.373367 4.279183 4.938658 13 H 6.193639 4.579873 3.412515 3.743644 5.522519 14 H 6.172552 4.299428 3.036745 3.112475 5.106512 15 H 6.192465 4.095211 2.732396 2.549184 4.793723 16 C 2.188941 4.131508 5.249564 6.140673 4.371950 17 H 2.293361 4.581144 5.778442 6.686115 4.766037 18 H 2.345254 3.920179 4.829551 5.795523 4.411497 19 C 2.690098 4.118492 5.278775 5.975089 4.050355 20 O 3.220280 4.763414 6.036560 6.636850 4.441884 21 O 3.283488 4.006266 4.941322 5.548753 3.998648 22 Cl 4.422777 6.280687 7.270901 8.172729 6.555936 11 12 13 14 15 11 H 0.000000 12 H 2.453493 0.000000 13 H 4.750456 2.471779 0.000000 14 H 5.180788 3.244790 1.760442 0.000000 15 H 5.490916 3.692854 1.765478 1.759082 0.000000 16 C 3.223905 5.373779 7.234746 7.670904 7.448587 17 H 3.471761 5.828805 7.842629 8.134631 8.104931 18 H 2.417935 4.459190 6.390239 6.980878 6.778592 19 C 4.341403 6.160623 7.633204 8.023057 7.523013 20 O 5.303698 7.227700 8.681634 8.906294 8.446640 21 O 4.544464 5.934432 7.099829 7.641105 6.896923 22 Cl 4.722163 6.778808 8.733018 9.467171 9.158757 16 17 18 19 20 16 C 0.000000 17 H 1.072791 0.000000 18 H 1.073714 1.848177 0.000000 19 C 1.521417 2.255730 2.255555 0.000000 20 O 2.365993 2.623984 3.323683 1.257596 0.000000 21 O 2.365163 3.323789 2.623019 1.257597 2.253460 22 Cl 2.253203 2.521182 2.523050 2.918291 3.501704 21 22 21 O 0.000000 22 Cl 3.484128 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 -4.851349 0.638508 0.817327 2 6 0 -3.483515 0.311011 0.267104 3 6 0 -2.614087 1.309436 -0.182793 4 6 0 -1.367662 1.013270 -0.724925 5 6 0 -0.904265 -0.323277 -0.845392 6 8 0 0.257929 -0.628766 -1.368272 7 6 0 -1.792517 -1.325438 -0.371839 8 6 0 -3.038142 -1.011242 0.156656 9 1 0 -3.681945 -1.817095 0.499680 10 1 0 -1.475392 -2.361399 -0.437741 11 1 0 -0.728283 1.818098 -1.073782 12 1 0 -2.921556 2.349464 -0.111061 13 1 0 -4.885958 1.654044 1.218303 14 1 0 -5.629299 0.568639 0.048475 15 1 0 -5.134391 -0.047031 1.620222 16 6 0 2.020822 0.263540 -0.426219 17 1 0 2.362203 0.280041 -1.443110 18 1 0 1.335339 1.021673 -0.097267 19 6 0 2.233822 -0.980725 0.422984 20 8 0 2.928236 -1.895430 -0.089512 21 8 0 1.699214 -0.977581 1.561288 22 17 0 3.791624 1.481017 0.251226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3550458 0.2956526 0.2711751 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 810.2678245411 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.12D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999918 -0.012473 -0.000638 0.002748 Ang= -1.47 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. Inv3: Mode=1 IEnd= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1660 415. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1417 977. Error on total polarization charges = 0.03094 SCF Done: E(RB3LYP) = -1034.73659123 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0034 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 0.12115437D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.49D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.67D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.20D+00 1.88D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 9.96D-03 1.15D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.98D-05 7.34D-04. 66 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.32D-07 4.32D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.30D-10 1.31D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.91D-13 5.55D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 7.34D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 69 vectors. Isotropic polarizability for W= 0.000000 248.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028899 -0.000011940 0.000004080 2 6 0.000022385 0.000031007 -0.000028360 3 6 -0.000007555 -0.000043710 0.000013803 4 6 -0.000028092 0.000003249 -0.000002639 5 6 -0.000162510 -0.000170937 -0.000003773 6 8 0.000069262 0.000080867 -0.000122306 7 6 -0.000039856 0.000096166 -0.000015052 8 6 0.000004529 0.000003469 0.000019586 9 1 0.000002339 0.000034428 -0.000019351 10 1 -0.000030453 0.000036230 0.000068518 11 1 -0.000032870 -0.000022236 0.000035880 12 1 0.000010916 -0.000034269 0.000013141 13 1 0.000021430 -0.000006621 -0.000003784 14 1 0.000021138 -0.000006543 -0.000004490 15 1 0.000020028 -0.000003231 -0.000012107 16 6 0.000026783 0.000309932 -0.000118662 17 1 0.000004914 -0.000173811 0.000124846 18 1 0.000104364 0.000120820 0.000012604 19 6 0.000040559 0.000011871 0.000043364 20 8 -0.000105027 0.000065863 -0.000056054 21 8 0.000214717 -0.000223791 0.000117615 22 17 -0.000185901 -0.000096812 -0.000066860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309932 RMS 0.000085012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301917 RMS 0.000074970 Search for a saddle point. Step number 48 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02314 -0.00170 0.00006 0.00363 0.00717 Eigenvalues --- 0.01065 0.01420 0.01459 0.01641 0.01757 Eigenvalues --- 0.01878 0.02071 0.02147 0.02444 0.02619 Eigenvalues --- 0.02766 0.02797 0.04315 0.05363 0.05707 Eigenvalues --- 0.05812 0.05994 0.06741 0.07920 0.08528 Eigenvalues --- 0.10486 0.11013 0.11635 0.11745 0.11839 Eigenvalues --- 0.12559 0.13688 0.14547 0.17662 0.18574 Eigenvalues --- 0.19264 0.19587 0.20471 0.21618 0.22579 Eigenvalues --- 0.29744 0.29881 0.32082 0.32298 0.33038 Eigenvalues --- 0.33271 0.33493 0.34297 0.34424 0.34890 Eigenvalues --- 0.35052 0.35426 0.36099 0.38420 0.42753 Eigenvalues --- 0.43465 0.47274 0.50631 0.52340 0.71910 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 -0.61881 0.54411 0.23847 -0.23711 0.21857 D42 A32 A34 R14 R15 1 -0.21721 0.16395 0.16349 0.12914 0.12832 RFO step: Lambda0=6.307799111D-07 Lambda=-1.69692479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19061957 RMS(Int)= 0.03187784 Iteration 2 RMS(Cart)= 0.13781047 RMS(Int)= 0.00944765 Iteration 3 RMS(Cart)= 0.01060814 RMS(Int)= 0.00599878 Iteration 4 RMS(Cart)= 0.00018703 RMS(Int)= 0.00599858 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00599858 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00599858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 0.00000 0.00000 0.00010 0.00010 2.85413 R2 2.06430 0.00000 0.00000 0.00032 0.00032 2.06462 R3 2.07114 0.00001 0.00000 0.00024 0.00024 2.07139 R4 2.06553 -0.00000 0.00000 -0.00023 -0.00023 2.06530 R5 2.64235 -0.00002 0.00000 0.00088 0.00088 2.64323 R6 2.64488 0.00007 0.00000 -0.00076 -0.00076 2.64412 R7 2.62882 -0.00004 0.00000 -0.00086 -0.00086 2.62797 R8 2.05393 0.00000 0.00000 0.00023 0.00023 2.05416 R9 2.68288 -0.00006 0.00000 0.00060 0.00060 2.68349 R10 2.05125 -0.00001 0.00000 -0.00024 -0.00024 2.05101 R11 2.47649 -0.00007 0.00000 -0.00159 -0.00159 2.47490 R12 2.68419 -0.00000 0.00000 -0.00111 -0.00111 2.68308 R13 4.13650 -0.00006 0.00000 0.00774 0.00302 4.13952 R14 4.33382 0.00002 0.00000 -0.07266 -0.07485 4.25897 R15 4.43189 0.00016 0.00000 0.05603 0.05533 4.48722 R16 2.62503 0.00004 0.00000 0.00030 0.00030 2.62533 R17 2.05114 0.00006 0.00000 0.00068 0.00068 2.05182 R18 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R19 2.02728 0.00015 0.00000 -0.00093 0.00994 2.03722 R20 2.02903 0.00004 0.00000 -0.00236 0.00248 2.03151 R21 2.87506 -0.00018 0.00000 -0.00529 -0.00529 2.86977 R22 4.25794 -0.00020 0.00000 0.00082 0.00082 4.25875 R23 2.37651 -0.00001 0.00000 -0.00052 -0.00052 2.37599 R24 2.37651 -0.00030 0.00000 0.00083 0.00083 2.37734 A1 1.94337 0.00000 0.00000 0.00101 0.00101 1.94437 A2 1.95353 -0.00000 0.00000 0.00092 0.00092 1.95445 A3 1.94565 0.00001 0.00000 -0.00118 -0.00118 1.94447 A4 1.86949 -0.00001 0.00000 -0.00091 -0.00091 1.86859 A5 1.88098 -0.00000 0.00000 -0.00029 -0.00029 1.88069 A6 1.86660 -0.00000 0.00000 0.00040 0.00040 1.86700 A7 2.12413 -0.00004 0.00000 0.00007 0.00008 2.12420 A8 2.11976 0.00005 0.00000 0.00117 0.00118 2.12094 A9 2.03905 -0.00001 0.00000 -0.00127 -0.00129 2.03776 A10 2.12997 -0.00001 0.00000 0.00138 0.00137 2.13134 A11 2.07844 0.00001 0.00000 -0.00036 -0.00036 2.07809 A12 2.07476 -0.00000 0.00000 -0.00102 -0.00102 2.07375 A13 2.12462 0.00002 0.00000 -0.00058 -0.00060 2.12402 A14 2.08882 0.00002 0.00000 -0.00390 -0.00390 2.08491 A15 2.06972 -0.00004 0.00000 0.00453 0.00452 2.07425 A16 2.14453 -0.00008 0.00000 0.00926 0.00926 2.15378 A17 2.01729 0.00005 0.00000 -0.00065 -0.00066 2.01663 A18 2.12132 0.00003 0.00000 -0.00865 -0.00865 2.11266 A19 2.03474 0.00015 0.00000 0.06311 0.07548 2.11022 A20 2.39551 0.00017 0.00000 0.20262 0.17861 2.57412 A21 1.59793 0.00016 0.00000 0.13355 0.15785 1.75578 A22 0.81933 0.00002 0.00000 0.00152 0.00305 0.82238 A23 2.12706 -0.00006 0.00000 0.00108 0.00107 2.12812 A24 2.06059 -0.00003 0.00000 -0.00287 -0.00287 2.05772 A25 2.09552 0.00008 0.00000 0.00174 0.00174 2.09725 A26 2.12828 0.00000 0.00000 -0.00005 -0.00007 2.12821 A27 2.07946 -0.00001 0.00000 0.00020 0.00020 2.07966 A28 2.07542 0.00001 0.00000 -0.00016 -0.00016 2.07526 A29 1.59038 -0.00011 0.00000 0.02356 0.02295 1.61334 A30 2.07453 0.00001 0.00000 0.00521 -0.00111 2.07342 A31 2.09106 0.00000 0.00000 0.00018 0.01606 2.10713 A32 1.59739 0.00005 0.00000 -0.00663 -0.00790 1.58949 A33 2.08959 -0.00001 0.00000 -0.00333 -0.01304 2.07655 A34 1.59891 0.00003 0.00000 0.00706 0.00816 1.60707 A35 1.73560 -0.00009 0.00000 -0.00811 -0.00786 1.72774 A36 2.03162 0.00028 0.00000 -0.00897 -0.00897 2.02265 A37 2.03047 -0.00030 0.00000 0.00250 0.00250 2.03298 A38 2.22108 0.00002 0.00000 0.00647 0.00647 2.22755 A39 3.32598 -0.00020 0.00000 0.01545 0.01509 3.34107 A40 3.11126 -0.00004 0.00000 -0.04681 -0.04649 3.06477 D1 -0.43890 -0.00001 0.00000 -0.05273 -0.05273 -0.49163 D2 2.72747 -0.00000 0.00000 -0.05096 -0.05096 2.67651 D3 1.65312 -0.00002 0.00000 -0.05257 -0.05257 1.60055 D4 -1.46370 -0.00001 0.00000 -0.05079 -0.05079 -1.51449 D5 -2.54018 -0.00002 0.00000 -0.05224 -0.05224 -2.59242 D6 0.62620 -0.00001 0.00000 -0.05047 -0.05046 0.57573 D7 -3.10999 0.00002 0.00000 0.00437 0.00437 -3.10562 D8 0.02735 0.00001 0.00000 0.00331 0.00330 0.03064 D9 0.00791 0.00001 0.00000 0.00271 0.00271 0.01062 D10 -3.13793 0.00000 0.00000 0.00164 0.00163 -3.13630 D11 3.11943 -0.00002 0.00000 0.00698 0.00698 3.12641 D12 -0.02894 -0.00001 0.00000 0.00342 0.00342 -0.02552 D13 0.00146 -0.00001 0.00000 0.00865 0.00866 0.01011 D14 3.13628 -0.00001 0.00000 0.00509 0.00509 3.14137 D15 -0.00609 0.00001 0.00000 -0.01214 -0.01214 -0.01823 D16 3.12826 -0.00001 0.00000 -0.00350 -0.00353 3.12473 D17 3.13975 0.00002 0.00000 -0.01107 -0.01107 3.12868 D18 -0.00909 0.00000 0.00000 -0.00244 -0.00246 -0.01155 D19 3.12561 -0.00003 0.00000 0.00453 0.00451 3.13012 D20 -0.00497 -0.00003 0.00000 0.00965 0.00965 0.00468 D21 -0.00882 -0.00001 0.00000 -0.00398 -0.00402 -0.01283 D22 -3.13940 -0.00001 0.00000 0.00114 0.00112 -3.13828 D23 1.00873 0.00006 0.00000 -0.15993 -0.17993 0.82881 D24 0.60347 -0.00004 0.00000 -0.01602 0.00043 0.60390 D25 0.81919 0.00005 0.00000 -0.32456 -0.32101 0.49818 D26 -2.14451 0.00006 0.00000 -0.16529 -0.18529 -2.32980 D27 -2.54977 -0.00004 0.00000 -0.02138 -0.00493 -2.55470 D28 -2.33405 0.00005 0.00000 -0.32992 -0.32637 -2.66042 D29 0.01425 0.00003 0.00000 0.00160 0.00160 0.01585 D30 -3.13374 0.00001 0.00000 -0.00624 -0.00622 -3.13997 D31 -3.11649 0.00003 0.00000 0.00652 0.00648 -3.11000 D32 0.01870 0.00001 0.00000 -0.00132 -0.00134 0.01737 D33 1.66413 -0.00004 0.00000 -0.39938 -0.37351 1.29063 D34 -0.01296 -0.00001 0.00000 -0.01097 -0.01097 -0.02393 D35 3.13539 -0.00002 0.00000 -0.00742 -0.00742 3.12797 D36 3.13516 0.00001 0.00000 -0.00296 -0.00296 3.13220 D37 0.00033 0.00000 0.00000 0.00059 0.00059 0.00092 D38 1.53071 -0.00006 0.00000 0.04114 0.04062 1.57133 D39 -1.61491 -0.00005 0.00000 0.04039 0.03986 -1.57505 D40 0.11693 -0.00002 0.00000 0.07534 0.07676 0.19369 D41 -3.02869 0.00000 0.00000 0.07459 0.07601 -2.95268 D42 3.00372 -0.00000 0.00000 0.08530 0.08525 3.08897 D43 -0.14190 0.00002 0.00000 0.08454 0.08450 -0.05740 D44 -1.58055 -0.00002 0.00000 0.08796 0.08711 -1.49345 D45 1.55701 -0.00000 0.00000 0.08720 0.08635 1.64337 Item Value Threshold Converged? Maximum Force 0.000302 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 1.218592 0.000006 NO RMS Displacement 0.313592 0.000004 NO Predicted change in Energy=-4.851443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250769 0.219719 0.088403 2 6 0 -0.104117 0.083268 1.585400 3 6 0 1.137823 0.207453 2.216765 4 6 0 1.289358 0.041893 3.589194 5 6 0 0.183208 -0.242332 4.433090 6 8 0 0.289380 -0.416767 5.726733 7 6 0 -1.073100 -0.349844 3.780378 8 6 0 -1.201190 -0.204934 2.404642 9 1 0 -2.185119 -0.309617 1.954671 10 1 0 -1.945536 -0.564928 4.389892 11 1 0 2.276126 0.132456 4.031995 12 1 0 2.014856 0.435896 1.616572 13 1 0 0.519929 0.871370 -0.329979 14 1 0 -0.166555 -0.746723 -0.421893 15 1 0 -1.223625 0.638805 -0.180602 16 6 0 1.436836 0.983175 6.960416 17 1 0 1.329473 0.155303 7.642543 18 1 0 2.189139 0.928824 6.194407 19 6 0 0.362346 2.051796 6.861848 20 8 0 -0.521397 2.025822 7.755817 21 8 0 0.461500 2.860240 5.903078 22 17 0 2.841661 2.026169 8.380805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510340 0.000000 3 C 2.541311 1.398735 0.000000 4 C 3.828727 2.441040 1.390660 0.000000 5 C 4.390687 2.880609 2.454729 1.420039 0.000000 6 O 5.699792 4.189929 3.664611 2.404037 1.309660 7 C 3.825090 2.438122 2.764714 2.402336 1.419825 8 C 2.539408 1.399209 2.382508 2.768920 2.456127 9 H 2.739501 2.149718 3.373129 3.855803 3.428712 10 H 4.689425 3.417038 3.850474 3.387312 2.153482 11 H 4.684520 3.413766 2.143925 1.085350 2.163711 12 H 2.741366 2.148340 1.087017 2.138417 3.427493 13 H 1.092551 2.163149 2.703421 4.079212 4.903115 14 H 1.096131 2.173019 3.094248 4.339403 4.893629 15 H 1.092908 2.163489 3.392621 4.569765 4.903238 16 C 7.117263 5.663494 4.815950 3.503270 3.075845 17 H 7.717923 6.224897 5.429411 4.055133 3.431125 18 H 6.613567 5.216985 4.176993 2.895408 2.915064 19 C 7.043577 5.650981 5.057643 3.950864 3.345740 20 O 7.881909 6.482413 6.061400 4.957374 4.084300 21 O 6.425739 5.164672 4.591687 3.739316 3.444454 22 Cl 9.032735 7.657023 6.648772 5.413550 5.272373 6 7 8 9 10 6 O 0.000000 7 C 2.376789 0.000000 8 C 3.647322 1.389265 0.000000 9 H 4.512546 2.138086 1.086990 0.000000 10 H 2.608437 1.085777 2.150549 2.460261 0.000000 11 H 2.668509 3.393116 3.854067 4.940993 4.293816 12 H 4.538472 3.851613 3.372636 4.279006 4.937373 13 H 6.196467 4.574291 3.405706 3.732511 5.515310 14 H 6.174330 4.317224 3.058317 3.148606 5.133332 15 H 6.188701 4.085272 2.719538 2.526532 4.781165 16 C 2.190540 4.264898 5.396838 6.312476 4.521577 17 H 2.253749 4.576445 5.828347 6.702268 4.671633 18 H 2.374535 4.254965 5.209804 6.216368 4.752168 19 C 2.718017 4.162191 5.234899 6.012174 4.275995 20 O 3.277314 4.663934 5.837248 6.471131 4.479912 21 O 3.286259 4.143125 4.939523 5.713362 4.451441 22 Cl 4.418843 6.491126 7.552284 8.486437 6.749698 11 12 13 14 15 11 H 0.000000 12 H 2.448389 0.000000 13 H 4.759940 2.492690 0.000000 14 H 5.155265 3.211305 1.760095 0.000000 15 H 5.500057 3.709282 1.765328 1.759348 0.000000 16 C 3.162876 5.402805 7.348678 7.749961 7.628289 17 H 3.732657 6.071310 8.045446 8.251477 8.243402 18 H 2.306035 4.607595 6.734773 7.220262 7.236837 19 C 3.918481 5.731915 7.289760 7.820763 7.355811 20 O 5.027705 6.830138 8.233906 8.642214 8.087255 21 O 3.772881 5.163768 6.542936 7.308207 6.692203 22 Cl 4.776833 6.997673 9.088550 9.706997 9.578571 16 17 18 19 20 16 C 0.000000 17 H 1.078051 0.000000 18 H 1.075027 1.853229 0.000000 19 C 1.518616 2.267488 2.245822 0.000000 20 O 2.356788 2.633893 3.314877 1.257321 0.000000 21 O 2.364872 3.331035 2.607676 1.258036 2.257206 22 Cl 2.253636 2.516323 2.531854 2.907729 3.420639 21 22 21 O 0.000000 22 Cl 3.535530 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 -4.868041 0.649066 0.762592 2 6 0 -3.494918 0.322499 0.224991 3 6 0 -2.528106 1.313710 0.026919 4 6 0 -1.275906 1.028990 -0.506807 5 6 0 -0.899303 -0.293341 -0.861945 6 8 0 0.265340 -0.597286 -1.378117 7 6 0 -1.884995 -1.290995 -0.640587 8 6 0 -3.139432 -0.983770 -0.128670 9 1 0 -3.861208 -1.784761 0.009175 10 1 0 -1.636705 -2.316324 -0.897419 11 1 0 -0.563907 1.834338 -0.656664 12 1 0 -2.762752 2.341062 0.293557 13 1 0 -4.845986 1.535813 1.400449 14 1 0 -5.586451 0.848631 -0.040879 15 1 0 -5.271826 -0.176747 1.353725 16 6 0 2.119979 0.168292 -0.499099 17 1 0 2.477966 -0.175846 -1.455974 18 1 0 1.617498 1.117110 -0.444878 19 6 0 2.028292 -0.781366 0.682400 20 8 0 2.587602 -1.897639 0.534203 21 8 0 1.409214 -0.360652 1.693536 22 17 0 4.117100 1.107224 -0.042167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5239982 0.2854916 0.2718404 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 811.9768145151 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.03D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998848 0.043373 0.006069 0.019611 Ang= 5.50 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. Inv3: Mode=1 IEnd= 11619072. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1461 486. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1571 1552. Error on total polarization charges = 0.03106 SCF Done: E(RB3LYP) = -1034.73550081 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0034 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 0.12590128D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.58D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 5.01D+01 1.05D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.24D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 8.24D-03 1.16D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.74D-05 7.82D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.14D-07 3.71D-05. 33 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.17D-10 1.38D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.91D-13 9.74D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 8.55D-16 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 248.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011677 -0.000024472 -0.000001296 2 6 -0.000247218 -0.000138723 0.000057304 3 6 0.000146652 -0.000538113 0.000131285 4 6 -0.000136504 -0.000437534 -0.000266777 5 6 0.000009466 -0.000070464 -0.000308309 6 8 0.000865766 -0.000263855 -0.000064478 7 6 -0.000159328 -0.000501794 0.000024964 8 6 -0.000046903 0.000532647 -0.000243560 9 1 -0.000058747 0.000170577 -0.000023432 10 1 -0.000028741 0.000228252 -0.000234608 11 1 -0.000363791 0.000261818 0.000077069 12 1 0.000034503 -0.000171755 0.000017209 13 1 0.000040537 0.000005149 0.000002727 14 1 0.000039665 0.000006380 -0.000009595 15 1 0.000027089 0.000002076 -0.000045821 16 6 0.003145605 -0.002511364 -0.000188299 17 1 -0.000352405 0.003334338 -0.002201796 18 1 -0.000303311 -0.000587498 0.001382880 19 6 -0.000769095 -0.000708075 0.000851138 20 8 -0.002211154 0.001665273 -0.000562087 21 8 -0.000013182 -0.000397084 0.002386491 22 17 0.000392771 0.000144219 -0.000781011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334338 RMS 0.000902320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003615532 RMS 0.000792390 Search for a saddle point. Step number 49 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02397 -0.00798 0.00000 0.00016 0.00522 Eigenvalues --- 0.01121 0.01383 0.01441 0.01555 0.01729 Eigenvalues --- 0.01869 0.02053 0.02124 0.02412 0.02651 Eigenvalues --- 0.02751 0.02960 0.04294 0.05028 0.05714 Eigenvalues --- 0.05812 0.06023 0.06604 0.07101 0.08649 Eigenvalues --- 0.10563 0.10743 0.11104 0.11757 0.11833 Eigenvalues --- 0.12571 0.13692 0.14555 0.17663 0.18516 Eigenvalues --- 0.19247 0.19580 0.20636 0.21613 0.22000 Eigenvalues --- 0.29778 0.30048 0.32047 0.32096 0.33065 Eigenvalues --- 0.33250 0.33530 0.34301 0.34395 0.34879 Eigenvalues --- 0.35043 0.35462 0.35669 0.38415 0.42766 Eigenvalues --- 0.43433 0.47357 0.50647 0.52413 0.71830 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 0.60666 -0.56214 0.24061 -0.22565 0.21587 D41 A32 A34 R15 R14 1 -0.20091 -0.16320 -0.16051 -0.13423 -0.11865 RFO step: Lambda0=3.798115169D-05 Lambda=-8.30531829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20131120 RMS(Int)= 0.03778632 Iteration 2 RMS(Cart)= 0.16801236 RMS(Int)= 0.01302271 Iteration 3 RMS(Cart)= 0.01592563 RMS(Int)= 0.00760025 Iteration 4 RMS(Cart)= 0.00025495 RMS(Int)= 0.00760006 Iteration 5 RMS(Cart)= 0.00000746 RMS(Int)= 0.00760006 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00760006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85413 0.00006 0.00000 -0.00033 -0.00033 2.85380 R2 2.06462 0.00004 0.00000 -0.00016 -0.00016 2.06447 R3 2.07139 -0.00002 0.00000 -0.00005 -0.00005 2.07134 R4 2.06530 -0.00000 0.00000 -0.00046 -0.00046 2.06483 R5 2.64323 -0.00000 0.00000 -0.00176 -0.00177 2.64146 R6 2.64412 -0.00014 0.00000 0.00050 0.00048 2.64460 R7 2.62797 -0.00023 0.00000 -0.00101 -0.00100 2.62697 R8 2.05416 -0.00001 0.00000 -0.00053 -0.00053 2.05364 R9 2.68349 -0.00036 0.00000 0.00318 0.00319 2.68668 R10 2.05101 -0.00027 0.00000 0.00044 0.00044 2.05145 R11 2.47490 0.00084 0.00000 0.00434 0.00434 2.47924 R12 2.68308 0.00058 0.00000 -0.00072 -0.00071 2.68237 R13 4.13952 0.00109 0.00000 -0.03515 -0.04229 4.09723 R14 4.25897 -0.00037 0.00000 0.07748 0.07384 4.33281 R15 4.48722 -0.00014 0.00000 -0.11228 -0.11407 4.37315 R16 2.62533 0.00036 0.00000 0.00127 0.00125 2.62658 R17 2.05182 -0.00016 0.00000 -0.00074 -0.00074 2.05108 R18 2.05411 0.00004 0.00000 -0.00009 -0.00009 2.05402 R19 2.03722 -0.00362 0.00000 -0.00643 0.01252 2.04974 R20 2.03151 -0.00062 0.00000 -0.00259 0.00432 2.03583 R21 2.86977 0.00232 0.00000 0.00562 0.00562 2.87538 R22 4.25875 -0.00018 0.00000 0.02374 0.02374 4.28249 R23 2.37599 0.00114 0.00000 0.00041 0.00041 2.37641 R24 2.37734 -0.00210 0.00000 -0.00234 -0.00234 2.37500 A1 1.94437 -0.00006 0.00000 -0.00092 -0.00092 1.94346 A2 1.95445 0.00004 0.00000 -0.00334 -0.00334 1.95111 A3 1.94447 0.00007 0.00000 0.00266 0.00266 1.94713 A4 1.86859 -0.00001 0.00000 -0.00032 -0.00033 1.86826 A5 1.88069 -0.00002 0.00000 0.00155 0.00155 1.88224 A6 1.86700 -0.00001 0.00000 0.00047 0.00047 1.86747 A7 2.12420 -0.00018 0.00000 -0.00425 -0.00424 2.11996 A8 2.12094 0.00025 0.00000 0.00263 0.00265 2.12358 A9 2.03776 -0.00007 0.00000 0.00151 0.00147 2.03923 A10 2.13134 0.00010 0.00000 -0.00254 -0.00255 2.12879 A11 2.07809 -0.00002 0.00000 0.00187 0.00186 2.07995 A12 2.07375 -0.00008 0.00000 0.00064 0.00063 2.07438 A13 2.12402 0.00032 0.00000 0.00242 0.00229 2.12631 A14 2.08491 -0.00001 0.00000 0.00092 0.00076 2.08568 A15 2.07425 -0.00032 0.00000 -0.00330 -0.00345 2.07080 A16 2.15378 -0.00038 0.00000 -0.01266 -0.01269 2.14109 A17 2.01663 -0.00032 0.00000 -0.00040 -0.00042 2.01620 A18 2.11266 0.00070 0.00000 0.01287 0.01284 2.12550 A19 2.11022 0.00121 0.00000 -0.04258 -0.02369 2.08653 A20 2.57412 0.00023 0.00000 -0.12133 -0.14985 2.42427 A21 1.75578 0.00108 0.00000 -0.15959 -0.12432 1.63146 A22 0.82238 -0.00089 0.00000 0.00608 0.01039 0.83277 A23 2.12812 0.00002 0.00000 -0.00211 -0.00215 2.12598 A24 2.05772 0.00020 0.00000 0.00381 0.00382 2.06154 A25 2.09725 -0.00022 0.00000 -0.00161 -0.00161 2.09565 A26 2.12821 -0.00005 0.00000 0.00140 0.00135 2.12956 A27 2.07966 -0.00001 0.00000 -0.00125 -0.00124 2.07842 A28 2.07526 0.00005 0.00000 -0.00008 -0.00007 2.07520 A29 1.61334 0.00073 0.00000 0.01825 0.01979 1.63313 A30 2.07342 -0.00009 0.00000 0.00754 0.00460 2.07802 A31 2.10713 -0.00153 0.00000 -0.04658 -0.03729 2.06983 A32 1.58949 0.00059 0.00000 0.02395 0.02456 1.61404 A33 2.07655 0.00168 0.00000 0.04788 0.04055 2.11710 A34 1.60707 -0.00079 0.00000 -0.04228 -0.04045 1.56662 A35 1.72774 -0.00009 0.00000 -0.01826 -0.01840 1.70934 A36 2.02265 0.00351 0.00000 -0.00875 -0.00877 2.01388 A37 2.03298 -0.00107 0.00000 0.02248 0.02246 2.05544 A38 2.22755 -0.00244 0.00000 -0.01379 -0.01381 2.21374 A39 3.34107 0.00065 0.00000 -0.00000 0.00139 3.34247 A40 3.06477 0.00069 0.00000 0.08693 0.08611 3.15088 D1 -0.49163 0.00001 0.00000 0.00663 0.00663 -0.48501 D2 2.67651 -0.00004 0.00000 0.01156 0.01156 2.68808 D3 1.60055 -0.00003 0.00000 0.00330 0.00330 1.60385 D4 -1.51449 -0.00007 0.00000 0.00823 0.00824 -1.50625 D5 -2.59242 0.00004 0.00000 0.00346 0.00345 -2.58896 D6 0.57573 -0.00001 0.00000 0.00839 0.00839 0.58412 D7 -3.10562 -0.00021 0.00000 0.00866 0.00864 -3.09698 D8 0.03064 -0.00004 0.00000 0.00092 0.00091 0.03155 D9 0.01062 -0.00016 0.00000 0.00397 0.00396 0.01458 D10 -3.13630 0.00001 0.00000 -0.00377 -0.00378 -3.14008 D11 3.12641 -0.00011 0.00000 -0.02283 -0.02286 3.10355 D12 -0.02552 -0.00002 0.00000 -0.01442 -0.01443 -0.03995 D13 0.01011 -0.00015 0.00000 -0.01804 -0.01805 -0.00794 D14 3.14137 -0.00006 0.00000 -0.00963 -0.00963 3.13174 D15 -0.01823 0.00030 0.00000 0.01693 0.01695 -0.00128 D16 3.12473 0.00026 0.00000 -0.01516 -0.01516 3.10957 D17 3.12868 0.00013 0.00000 0.02466 0.02466 -3.12985 D18 -0.01155 0.00009 0.00000 -0.00744 -0.00746 -0.01900 D19 3.13012 -0.00023 0.00000 -0.03599 -0.03590 3.09422 D20 0.00468 -0.00012 0.00000 -0.02270 -0.02272 -0.01804 D21 -0.01283 -0.00019 0.00000 -0.00409 -0.00405 -0.01688 D22 -3.13828 -0.00008 0.00000 0.00920 0.00913 -3.12914 D23 0.82881 0.00045 0.00000 0.18092 0.15429 0.98310 D24 0.60390 0.00024 0.00000 -0.11159 -0.08407 0.51983 D25 0.49818 0.00071 0.00000 0.32104 0.32014 0.81833 D26 -2.32980 0.00032 0.00000 0.16679 0.14016 -2.18963 D27 -2.55470 0.00012 0.00000 -0.12572 -0.09820 -2.65291 D28 -2.66042 0.00058 0.00000 0.30691 0.30601 -2.35441 D29 0.01585 -0.00019 0.00000 0.00879 0.00876 0.02461 D30 -3.13997 0.00009 0.00000 0.01561 0.01557 -3.12439 D31 -3.11000 -0.00008 0.00000 0.02199 0.02206 -3.08794 D32 0.01737 0.00021 0.00000 0.02881 0.02888 0.04624 D33 1.29063 0.00229 0.00000 0.44500 0.46169 1.75232 D34 -0.02393 0.00034 0.00000 0.01169 0.01169 -0.01224 D35 3.12797 0.00025 0.00000 0.00330 0.00329 3.13126 D36 3.13220 0.00005 0.00000 0.00468 0.00470 3.13690 D37 0.00092 -0.00005 0.00000 -0.00371 -0.00370 -0.00279 D38 1.57133 -0.00000 0.00000 0.03965 0.03791 1.60924 D39 -1.57505 -0.00029 0.00000 0.02813 0.02639 -1.54866 D40 0.19369 -0.00039 0.00000 -0.04081 -0.03849 0.15520 D41 -2.95268 -0.00068 0.00000 -0.05233 -0.05001 -3.00269 D42 3.08897 -0.00011 0.00000 0.00151 0.00185 3.09082 D43 -0.05740 -0.00039 0.00000 -0.01002 -0.00968 -0.06708 D44 -1.49345 -0.00069 0.00000 -0.04728 -0.04820 -1.54164 D45 1.64337 -0.00097 0.00000 -0.05880 -0.05972 1.58365 Item Value Threshold Converged? Maximum Force 0.003616 0.000002 NO RMS Force 0.000792 0.000001 NO Maximum Displacement 1.331122 0.000006 NO RMS Displacement 0.356624 0.000004 NO Predicted change in Energy=-3.614396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157204 0.111652 0.026176 2 6 0 -0.046823 0.053300 1.531170 3 6 0 1.195507 0.015002 2.170696 4 6 0 1.309292 -0.091333 3.552077 5 6 0 0.166815 -0.165800 4.394996 6 8 0 0.254538 -0.318480 5.695082 7 6 0 -1.087011 -0.101132 3.732751 8 6 0 -1.180720 -0.002474 2.349500 9 1 0 -2.165539 0.034125 1.890992 10 1 0 -1.987475 -0.137805 4.337634 11 1 0 2.294471 -0.147797 4.004542 12 1 0 2.101213 0.057460 1.571618 13 1 0 0.716750 0.593388 -0.418372 14 1 0 -0.231965 -0.888774 -0.415417 15 1 0 -1.043098 0.667511 -0.290249 16 6 0 1.401122 1.102999 6.863697 17 1 0 1.690207 0.207747 7.403583 18 1 0 1.873000 1.320249 5.919906 19 6 0 0.166910 1.864476 7.324245 20 8 0 -0.326158 1.482241 8.416118 21 8 0 -0.242899 2.807422 6.601437 22 17 0 2.959292 2.363066 7.921994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510164 0.000000 3 C 2.537348 1.397800 0.000000 4 C 3.824107 2.438039 1.390132 0.000000 5 C 4.389596 2.880129 2.457317 1.421728 0.000000 6 O 5.700092 4.191326 3.663050 2.399286 1.311957 7 C 3.827339 2.439836 2.768283 2.403125 1.419447 8 C 2.541347 1.399463 2.383009 2.766631 2.454909 9 H 2.741708 2.149139 3.372719 3.853492 3.427810 10 H 4.690501 3.417440 3.853615 3.389386 2.155236 11 H 4.680323 3.411696 2.144112 1.085583 2.163260 12 H 2.737111 2.148421 1.086738 2.138105 3.429752 13 H 1.092469 2.162279 2.695739 4.072396 4.903804 14 H 1.096105 2.170480 3.089089 4.330404 4.880757 15 H 1.092663 2.165037 3.390188 4.568704 4.910175 16 C 7.082574 5.624435 4.821854 3.521604 3.037738 17 H 7.605807 6.125877 5.259752 3.881836 3.392913 18 H 6.349684 4.954986 4.027312 2.813707 2.728508 19 C 7.512606 6.073365 5.571143 4.399941 3.564060 20 O 8.502834 7.037216 6.593448 5.367470 4.373613 21 O 7.106939 5.773322 5.431215 4.484494 3.725091 22 Cl 8.782104 7.430638 6.457691 5.276623 5.160698 6 7 8 9 10 6 O 0.000000 7 C 2.386993 0.000000 8 C 3.654141 1.389927 0.000000 9 H 4.522412 2.138597 1.086940 0.000000 10 H 2.627153 1.085387 2.149848 2.459131 0.000000 11 H 2.654879 3.392708 3.851913 4.938814 4.294894 12 H 4.533707 3.854922 3.373392 4.278752 4.940278 13 H 6.198344 4.579054 3.408308 3.735442 5.519699 14 H 6.156308 4.307991 3.054576 3.148011 5.122233 15 H 6.203244 4.096007 2.726921 2.533548 4.791418 16 C 2.168160 4.176549 5.316573 6.212195 4.404904 17 H 2.292823 4.613389 5.816371 6.729457 4.800500 18 H 2.314172 3.945330 4.880840 5.847740 4.419589 19 C 2.725279 4.281911 5.481760 6.189568 4.191700 20 O 3.314187 5.001988 6.303848 6.932362 4.692393 21 O 3.292444 4.171519 5.182084 5.794482 4.103987 22 Cl 4.411974 6.324127 7.334041 8.249900 6.600946 11 12 13 14 15 11 H 0.000000 12 H 2.449203 0.000000 13 H 4.754022 2.482743 0.000000 14 H 5.144703 3.207396 1.759794 0.000000 15 H 5.499939 3.704781 1.766062 1.759440 0.000000 16 C 3.246126 5.439612 7.331889 7.721376 7.572504 17 H 3.470595 5.848361 7.891724 8.126123 8.177860 18 H 2.449779 4.533688 6.483749 7.031855 6.891714 19 C 4.426758 6.332421 7.865501 8.224467 7.802395 20 O 5.383932 7.400629 8.940130 9.144758 8.773746 21 O 4.681393 6.193241 7.422977 7.930841 7.260501 22 Cl 4.700303 6.810241 8.816033 9.501106 9.291661 16 17 18 19 20 16 C 0.000000 17 H 1.084677 0.000000 18 H 1.077315 1.863430 0.000000 19 C 1.521588 2.251995 2.275762 0.000000 20 O 2.353153 2.591388 3.330707 1.257540 0.000000 21 O 2.382571 3.337462 2.674547 1.256798 2.248578 22 Cl 2.266198 2.554355 2.505165 2.898843 3.437178 21 22 21 O 0.000000 22 Cl 3.492184 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 -4.958166 0.610810 0.736238 2 6 0 -3.563172 0.289248 0.255422 3 6 0 -2.680408 1.295220 -0.147806 4 6 0 -1.412926 1.007959 -0.641200 5 6 0 -0.940543 -0.327481 -0.762717 6 8 0 0.231634 -0.620393 -1.274025 7 6 0 -1.839054 -1.336051 -0.326490 8 6 0 -3.105647 -1.029645 0.156994 9 1 0 -3.758929 -1.840231 0.469423 10 1 0 -1.514818 -2.370211 -0.385218 11 1 0 -0.771143 1.819063 -0.970916 12 1 0 -2.996256 2.333207 -0.085974 13 1 0 -5.006368 1.608661 1.178343 14 1 0 -5.686437 0.586694 -0.082595 15 1 0 -5.298864 -0.105273 1.487946 16 6 0 2.020553 0.257178 -0.419299 17 1 0 2.317252 0.313547 -1.461084 18 1 0 1.333630 0.990329 -0.030411 19 6 0 2.371815 -0.994609 0.371191 20 8 0 3.139828 -1.802259 -0.211273 21 8 0 1.891477 -1.111445 1.526686 22 17 0 3.760219 1.547130 0.247964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3766089 0.2862088 0.2608756 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 805.3048861817 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.13D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998148 -0.054337 -0.008971 -0.025853 Ang= -6.98 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. Inv3: Mode=1 IEnd= 11976012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1448 74. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 9.41D-14 for 1629 1605. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73594964 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0034 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 0.13408970D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.53D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.74D+01 1.07D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.08D+00 1.65D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.68D-03 1.06D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 4.09D-05 7.50D-04. 63 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.13D-07 4.74D-05. 35 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.20D-10 1.28D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.68D-13 4.45D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 6.50D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 249.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124629 -0.000051681 0.000040188 2 6 -0.000258747 0.000239246 -0.000161549 3 6 0.000028376 -0.000222332 0.000396866 4 6 -0.000270234 -0.000652646 0.001215978 5 6 0.002562289 -0.000395632 -0.000290061 6 8 -0.002344064 -0.000205982 0.000924945 7 6 0.000029277 0.000952710 0.000289227 8 6 -0.000016441 -0.000082090 -0.000278572 9 1 -0.000030220 -0.000037698 0.000055567 10 1 -0.000092222 -0.000209406 0.000042116 11 1 -0.000239136 0.000460201 0.000383704 12 1 0.000026947 0.000101851 -0.000069923 13 1 -0.000058438 0.000077612 -0.000019710 14 1 -0.000053283 0.000077433 -0.000047159 15 1 -0.000082997 0.000087810 0.000000028 16 6 0.003568339 -0.004444013 -0.002262802 17 1 -0.000953773 0.006800259 -0.004133358 18 1 -0.001989623 -0.000155278 0.002414623 19 6 -0.000955876 0.000508347 0.002136829 20 8 -0.001645984 -0.001640698 0.000439449 21 8 0.001812448 -0.001243222 -0.002029030 22 17 0.001087989 0.000035208 0.000952643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006800259 RMS 0.001513495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006527355 RMS 0.001177885 Search for a saddle point. Step number 50 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02533 -0.00627 0.00006 0.00071 0.00459 Eigenvalues --- 0.00968 0.01411 0.01472 0.01636 0.01756 Eigenvalues --- 0.01885 0.02084 0.02130 0.02360 0.02487 Eigenvalues --- 0.02751 0.02778 0.04234 0.04871 0.05701 Eigenvalues --- 0.05818 0.05905 0.06377 0.07595 0.08415 Eigenvalues --- 0.10437 0.10515 0.11014 0.11751 0.11849 Eigenvalues --- 0.12567 0.13689 0.14556 0.17555 0.18465 Eigenvalues --- 0.19270 0.19531 0.20434 0.21232 0.21565 Eigenvalues --- 0.29500 0.29789 0.30367 0.32059 0.32958 Eigenvalues --- 0.33109 0.33426 0.34266 0.34432 0.34912 Eigenvalues --- 0.34943 0.35037 0.35441 0.38372 0.42750 Eigenvalues --- 0.43530 0.47197 0.50598 0.51864 0.72403 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.60951 0.55859 -0.23847 0.23051 -0.21473 D41 A34 A32 R14 R15 1 0.20676 0.17622 0.14621 0.12591 0.11550 RFO step: Lambda0=1.094223214D-04 Lambda=-6.60949968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.17103571 RMS(Int)= 0.02362050 Iteration 2 RMS(Cart)= 0.09888919 RMS(Int)= 0.00630335 Iteration 3 RMS(Cart)= 0.00685870 RMS(Int)= 0.00455914 Iteration 4 RMS(Cart)= 0.00005554 RMS(Int)= 0.00455912 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.00455912 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00455912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85380 0.00005 0.00000 0.00013 0.00013 2.85393 R2 2.06447 -0.00001 0.00000 0.00008 0.00008 2.06455 R3 2.07134 -0.00003 0.00000 -0.00013 -0.00013 2.07121 R4 2.06483 0.00010 0.00000 0.00025 0.00025 2.06508 R5 2.64146 0.00074 0.00000 0.00091 0.00090 2.64236 R6 2.64460 -0.00025 0.00000 0.00042 0.00042 2.64502 R7 2.62697 0.00028 0.00000 -0.00047 -0.00047 2.62649 R8 2.05364 0.00006 0.00000 0.00016 0.00016 2.05380 R9 2.68668 -0.00163 0.00000 -0.00218 -0.00217 2.68450 R10 2.05145 -0.00008 0.00000 -0.00021 -0.00021 2.05125 R11 2.47924 -0.00163 0.00000 -0.00351 -0.00351 2.47573 R12 2.68237 -0.00005 0.00000 0.00117 0.00117 2.68354 R13 4.09723 -0.00159 0.00000 0.02749 0.02394 4.12117 R14 4.33281 -0.00075 0.00000 0.07242 0.06932 4.40213 R15 4.37315 0.00072 0.00000 0.02856 0.02764 4.40080 R16 2.62658 -0.00016 0.00000 0.00092 0.00092 2.62750 R17 2.05108 0.00011 0.00000 0.00013 0.00013 2.05121 R18 2.05402 0.00001 0.00000 0.00014 0.00014 2.05416 R19 2.04974 -0.00653 0.00000 -0.01866 -0.00709 2.04265 R20 2.03583 -0.00297 0.00000 -0.00484 -0.00056 2.03527 R21 2.87538 -0.00038 0.00000 -0.00189 -0.00189 2.87349 R22 4.28249 0.00121 0.00000 -0.04395 -0.04395 4.23855 R23 2.37641 0.00151 0.00000 0.00053 0.00053 2.37694 R24 2.37500 -0.00034 0.00000 0.00321 0.00321 2.37822 A1 1.94346 0.00004 0.00000 -0.00080 -0.00080 1.94265 A2 1.95111 0.00012 0.00000 0.00114 0.00114 1.95225 A3 1.94713 -0.00009 0.00000 0.00021 0.00020 1.94734 A4 1.86826 -0.00001 0.00000 0.00008 0.00008 1.86834 A5 1.88224 -0.00003 0.00000 -0.00061 -0.00061 1.88162 A6 1.86747 -0.00003 0.00000 -0.00004 -0.00004 1.86743 A7 2.11996 0.00053 0.00000 -0.00023 -0.00023 2.11974 A8 2.12358 -0.00044 0.00000 0.00002 0.00002 2.12361 A9 2.03923 -0.00009 0.00000 0.00030 0.00029 2.03952 A10 2.12879 0.00009 0.00000 -0.00068 -0.00069 2.12810 A11 2.07995 -0.00008 0.00000 -0.00020 -0.00020 2.07975 A12 2.07438 -0.00000 0.00000 0.00094 0.00094 2.07531 A13 2.12631 -0.00043 0.00000 0.00048 0.00048 2.12679 A14 2.08568 0.00066 0.00000 0.00597 0.00597 2.09165 A15 2.07080 -0.00022 0.00000 -0.00640 -0.00641 2.06439 A16 2.14109 -0.00043 0.00000 -0.01095 -0.01100 2.13009 A17 2.01620 0.00074 0.00000 0.00145 0.00142 2.01763 A18 2.12550 -0.00030 0.00000 0.00996 0.00990 2.13541 A19 2.08653 -0.00096 0.00000 -0.07689 -0.07501 2.01152 A20 2.42427 -0.00254 0.00000 -0.21346 -0.22376 2.20051 A21 1.63146 -0.00048 0.00000 -0.11995 -0.09782 1.53364 A22 0.83277 -0.00199 0.00000 -0.01775 -0.01370 0.81907 A23 2.12598 -0.00005 0.00000 -0.00174 -0.00175 2.12423 A24 2.06154 0.00004 0.00000 0.00272 0.00270 2.06423 A25 2.09565 0.00001 0.00000 -0.00091 -0.00093 2.09472 A26 2.12956 -0.00025 0.00000 0.00031 0.00030 2.12986 A27 2.07842 0.00018 0.00000 -0.00026 -0.00026 2.07816 A28 2.07520 0.00006 0.00000 -0.00004 -0.00004 2.07516 A29 1.63313 -0.00393 0.00000 -0.07997 -0.07877 1.55436 A30 2.07802 0.00025 0.00000 -0.00961 -0.00926 2.06876 A31 2.06983 0.00111 0.00000 -0.00781 -0.00493 2.06490 A32 1.61404 -0.00175 0.00000 0.01295 0.01358 1.62762 A33 2.11710 -0.00150 0.00000 0.00768 0.00288 2.11998 A34 1.56662 -0.00004 0.00000 0.01825 0.01893 1.58555 A35 1.70934 0.00246 0.00000 0.01606 0.01580 1.72514 A36 2.01388 0.00233 0.00000 -0.00663 -0.00666 2.00722 A37 2.05544 -0.00460 0.00000 0.00095 0.00092 2.05636 A38 2.21374 0.00229 0.00000 0.00589 0.00586 2.21960 A39 3.34247 -0.00147 0.00000 -0.06391 -0.06297 3.27949 A40 3.15088 -0.00079 0.00000 0.01157 0.01119 3.16207 D1 -0.48501 -0.00002 0.00000 0.01405 0.01405 -0.47096 D2 2.68808 -0.00007 0.00000 0.01052 0.01052 2.69860 D3 1.60385 0.00008 0.00000 0.01438 0.01438 1.61822 D4 -1.50625 0.00002 0.00000 0.01085 0.01085 -1.49540 D5 -2.58896 0.00006 0.00000 0.01524 0.01525 -2.57372 D6 0.58412 0.00001 0.00000 0.01172 0.01172 0.59584 D7 -3.09698 -0.00016 0.00000 -0.00969 -0.00968 -3.10666 D8 0.03155 0.00004 0.00000 -0.00382 -0.00383 0.02772 D9 0.01458 -0.00012 0.00000 -0.00633 -0.00632 0.00825 D10 -3.14008 0.00008 0.00000 -0.00047 -0.00047 -3.14055 D11 3.10355 0.00019 0.00000 -0.00031 -0.00030 3.10325 D12 -0.03995 0.00008 0.00000 -0.00106 -0.00107 -0.04102 D13 -0.00794 0.00013 0.00000 -0.00367 -0.00367 -0.01161 D14 3.13174 0.00002 0.00000 -0.00442 -0.00443 3.12731 D15 -0.00128 0.00005 0.00000 0.01031 0.01030 0.00901 D16 3.10957 0.00038 0.00000 0.01186 0.01183 3.12140 D17 -3.12985 -0.00015 0.00000 0.00447 0.00447 -3.12538 D18 -0.01900 0.00017 0.00000 0.00602 0.00600 -0.01300 D19 3.09422 0.00039 0.00000 0.01389 0.01379 3.10801 D20 -0.01804 0.00001 0.00000 -0.00393 -0.00392 -0.02196 D21 -0.01688 0.00006 0.00000 0.01215 0.01207 -0.00481 D22 -3.12914 -0.00033 0.00000 -0.00567 -0.00564 -3.13478 D23 0.98310 -0.00085 0.00000 0.07870 0.06434 1.04744 D24 0.51983 0.00065 0.00000 -0.00891 0.01205 0.53188 D25 0.81833 0.00016 0.00000 0.23033 0.22376 1.04208 D26 -2.18963 -0.00043 0.00000 0.09745 0.08307 -2.10657 D27 -2.65291 0.00107 0.00000 0.00983 0.03078 -2.62213 D28 -2.35441 0.00058 0.00000 0.24907 0.24249 -2.11192 D29 0.02461 0.00000 0.00000 -0.00600 -0.00599 0.01862 D30 -3.12439 0.00002 0.00000 0.00481 0.00485 -3.11955 D31 -3.08794 -0.00038 0.00000 -0.02326 -0.02337 -3.11131 D32 0.04624 -0.00036 0.00000 -0.01245 -0.01253 0.03371 D33 1.75232 0.00060 0.00000 0.35383 0.36155 2.11387 D34 -0.01224 -0.00006 0.00000 0.01006 0.01003 -0.00221 D35 3.13126 0.00005 0.00000 0.01080 0.01080 -3.14113 D36 3.13690 -0.00007 0.00000 -0.00098 -0.00101 3.13589 D37 -0.00279 0.00003 0.00000 -0.00023 -0.00024 -0.00303 D38 1.60924 -0.00114 0.00000 -0.02251 -0.02308 1.58615 D39 -1.54866 0.00019 0.00000 -0.00963 -0.01020 -1.55886 D40 0.15520 -0.00075 0.00000 -0.01161 -0.01068 0.14453 D41 -3.00269 0.00058 0.00000 0.00127 0.00220 -3.00049 D42 3.09082 -0.00155 0.00000 -0.06714 -0.06730 3.02352 D43 -0.06708 -0.00023 0.00000 -0.05426 -0.05442 -0.12150 D44 -1.54164 -0.00035 0.00000 -0.03408 -0.03428 -1.57592 D45 1.58365 0.00097 0.00000 -0.02120 -0.02140 1.56225 Item Value Threshold Converged? Maximum Force 0.006527 0.000002 NO RMS Force 0.001178 0.000001 NO Maximum Displacement 0.817153 0.000006 NO RMS Displacement 0.250811 0.000004 NO Predicted change in Energy=-2.343801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072433 0.084069 0.031185 2 6 0 -0.007697 0.038360 1.539337 3 6 0 1.205719 -0.133218 2.212657 4 6 0 1.271946 -0.217618 3.598391 5 6 0 0.108584 -0.145151 4.410415 6 8 0 0.162603 -0.261254 5.714240 7 6 0 -1.114461 0.046200 3.714612 8 6 0 -1.160467 0.132318 2.327630 9 1 0 -2.121785 0.279607 1.842065 10 1 0 -2.028366 0.128715 4.294422 11 1 0 2.230185 -0.369768 4.085094 12 1 0 2.124493 -0.209662 1.637165 13 1 0 0.867902 0.440390 -0.395886 14 1 0 -0.266314 -0.905168 -0.399062 15 1 0 -0.869534 0.745615 -0.316933 16 6 0 1.383270 1.232463 6.731493 17 1 0 1.942987 0.374122 7.075534 18 1 0 1.563930 1.598631 5.734875 19 6 0 0.157174 1.658533 7.523543 20 8 0 -0.004264 1.058481 8.617156 21 8 0 -0.575321 2.557129 7.033856 22 17 0 2.862075 2.694250 7.572386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510233 0.000000 3 C 2.537658 1.398277 0.000000 4 C 3.824047 2.437769 1.389881 0.000000 5 C 4.388959 2.879286 2.456417 1.420579 0.000000 6 O 5.698387 4.189104 3.655895 2.389427 1.310099 7 C 3.828172 2.440658 2.769710 2.403756 1.420069 8 C 2.541615 1.399683 2.383812 2.766572 2.454683 9 H 2.741782 2.149236 3.373432 3.853482 3.428029 10 H 4.690720 3.417859 3.855082 3.390643 2.157548 11 H 4.684250 3.414025 2.147442 1.085473 2.158119 12 H 2.737140 2.148795 1.086822 2.138530 3.429135 13 H 1.092512 2.161802 2.692145 4.068228 4.901015 14 H 1.096035 2.171294 3.095782 4.338041 4.883568 15 H 1.092794 2.165343 3.387897 4.565470 4.908971 16 C 6.952123 5.506284 4.724033 3.454194 2.984971 17 H 7.332728 5.879403 4.944545 3.590400 3.276819 18 H 6.124023 4.744154 3.941273 2.819322 2.629258 19 C 7.659444 6.201843 5.702221 4.491043 3.598222 20 O 8.641356 7.150957 6.625844 5.333398 4.377001 21 O 7.443543 6.070925 5.801209 4.786860 3.827856 22 Cl 8.502593 7.189369 6.282100 5.176883 5.063790 6 7 8 9 10 6 O 0.000000 7 C 2.392474 0.000000 8 C 3.657122 1.390414 0.000000 9 H 4.528212 2.139068 1.087015 0.000000 10 H 2.639755 1.085454 2.149775 2.458769 0.000000 11 H 2.634537 3.390714 3.851920 4.938878 4.292733 12 H 4.524844 3.856433 3.374115 4.279281 4.941837 13 H 6.190589 4.580540 3.409799 3.737982 5.521277 14 H 6.162066 4.306596 3.051350 3.141515 5.118841 15 H 6.201140 4.099089 2.730291 2.539010 4.794586 16 C 2.180830 4.092365 5.203357 6.090965 4.335532 17 H 2.329504 4.555361 5.677366 6.627254 4.854530 18 H 2.328801 3.696658 4.602361 5.520714 4.140066 19 C 2.638027 4.327196 5.573420 6.274893 4.188574 20 O 3.193190 5.127590 6.461634 7.140896 4.862868 21 O 3.198312 4.196762 5.326412 5.876508 3.938659 22 Cl 4.413033 6.140637 7.088850 7.969061 6.422105 11 12 13 14 15 11 H 0.000000 12 H 2.455436 0.000000 13 H 4.753036 2.476870 0.000000 14 H 5.160118 3.216505 1.759825 0.000000 15 H 5.498198 3.700709 1.765808 1.759461 0.000000 16 C 3.207466 5.346150 7.189751 7.624658 7.415690 17 H 3.094928 5.472623 7.548663 7.898555 7.918134 18 H 2.653350 4.513909 6.277914 6.873426 6.578279 19 C 4.498256 6.481507 8.044026 8.337840 7.959938 20 O 5.250928 7.406758 9.076212 9.231293 8.981343 21 O 5.013261 6.638403 7.859042 8.205562 7.576427 22 Cl 4.684943 6.648577 8.517627 9.289059 8.942228 16 17 18 19 20 16 C 0.000000 17 H 1.080925 0.000000 18 H 1.077017 1.854852 0.000000 19 C 1.520588 2.244895 2.276375 0.000000 20 O 2.347604 2.576186 3.325438 1.257822 0.000000 21 O 2.383745 3.333037 2.680012 1.258498 2.253640 22 Cl 2.242941 2.544520 2.502401 2.896823 3.461674 21 22 21 O 0.000000 22 Cl 3.482027 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 -4.941345 0.684598 0.660898 2 6 0 -3.548229 0.292074 0.229672 3 6 0 -2.711080 1.190602 -0.438914 4 6 0 -1.442804 0.827433 -0.876354 5 6 0 -0.927851 -0.481693 -0.678727 6 8 0 0.252152 -0.838747 -1.121970 7 6 0 -1.781719 -1.378491 0.016440 8 6 0 -3.046130 -0.995732 0.450045 9 1 0 -3.661590 -1.719301 0.978495 10 1 0 -1.422849 -2.384513 0.209679 11 1 0 -0.828495 1.546785 -1.408716 12 1 0 -3.062986 2.201157 -0.628966 13 1 0 -5.016101 1.761444 0.829416 14 1 0 -5.690941 0.424911 -0.095383 15 1 0 -5.232711 0.180558 1.585694 16 6 0 1.929148 0.311027 -0.333476 17 1 0 2.102637 0.553948 -1.372364 18 1 0 1.163072 0.848606 0.199535 19 6 0 2.522285 -0.977371 0.214618 20 8 0 3.309103 -1.574075 -0.564470 21 8 0 2.188568 -1.330314 1.375600 22 17 0 3.490455 1.746872 0.395536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3136436 0.2925153 0.2632949 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 806.9142674686 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.26D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999786 0.013353 -0.002730 -0.015582 Ang= 2.37 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. Inv3: Mode=1 IEnd= 12072108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1516 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1603 1265. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73637636 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0034 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 0.11234219D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.30D+02 1.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.45D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.04D+00 1.55D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.85D-03 1.15D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.56D-05 8.47D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 8.29D-08 4.03D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.61D-10 9.14D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.86D-13 4.83D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 5.17D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 432 with 69 vectors. Isotropic polarizability for W= 0.000000 247.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091502 0.000043463 0.000020373 2 6 -0.000135919 0.000178750 0.000005868 3 6 0.000033326 0.000119893 0.000125923 4 6 -0.000170243 -0.001023685 -0.000215412 5 6 0.002567931 -0.000604650 -0.000608084 6 8 -0.002396526 -0.001857094 0.000359754 7 6 0.000316963 0.001069919 0.000361053 8 6 0.000058002 -0.000331523 -0.000133239 9 1 -0.000028390 -0.000186920 0.000064277 10 1 -0.000053598 -0.000252987 0.000037682 11 1 0.000020637 0.000465377 -0.000050708 12 1 0.000026549 0.000207062 -0.000093015 13 1 -0.000064004 0.000049656 -0.000027965 14 1 -0.000067332 0.000029066 -0.000033532 15 1 -0.000073037 0.000040474 0.000024532 16 6 0.002852193 -0.001489694 -0.001830763 17 1 -0.001757055 0.004836541 -0.001806299 18 1 -0.001482804 -0.000401514 0.001652936 19 6 -0.001060706 0.000108994 0.000692731 20 8 -0.001717946 0.000379126 0.000884455 21 8 0.002674877 -0.000930592 0.000301035 22 17 0.000548584 -0.000449661 0.000268397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836541 RMS 0.001118007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004420058 RMS 0.000931769 Search for a saddle point. Step number 51 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02328 -0.00054 0.00009 0.00647 0.00660 Eigenvalues --- 0.01339 0.01438 0.01496 0.01697 0.01770 Eigenvalues --- 0.01881 0.02062 0.02136 0.02432 0.02512 Eigenvalues --- 0.02759 0.02783 0.04349 0.05020 0.05704 Eigenvalues --- 0.05819 0.06147 0.06713 0.08087 0.08700 Eigenvalues --- 0.10527 0.10970 0.11227 0.11744 0.11841 Eigenvalues --- 0.12555 0.13694 0.14549 0.17658 0.18636 Eigenvalues --- 0.19269 0.19589 0.20569 0.21652 0.22289 Eigenvalues --- 0.29804 0.29897 0.30766 0.32077 0.33048 Eigenvalues --- 0.33133 0.33490 0.34298 0.34428 0.34897 Eigenvalues --- 0.35012 0.35066 0.35490 0.38513 0.42717 Eigenvalues --- 0.43460 0.47211 0.50350 0.52189 0.71882 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.61146 0.56025 -0.24360 0.23167 -0.21694 D41 A34 A32 R14 R15 1 0.20501 0.16341 0.15240 0.13922 0.12171 RFO step: Lambda0=2.298589439D-05 Lambda=-9.91139816D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16105776 RMS(Int)= 0.02560212 Iteration 2 RMS(Cart)= 0.06603346 RMS(Int)= 0.00144172 Iteration 3 RMS(Cart)= 0.00218562 RMS(Int)= 0.00032135 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00032135 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85393 0.00004 0.00000 0.00035 0.00035 2.85428 R2 2.06455 -0.00002 0.00000 0.00038 0.00038 2.06493 R3 2.07121 -0.00000 0.00000 -0.00013 -0.00013 2.07108 R4 2.06508 0.00007 0.00000 -0.00017 -0.00017 2.06491 R5 2.64236 0.00036 0.00000 -0.00055 -0.00055 2.64181 R6 2.64502 -0.00043 0.00000 -0.00078 -0.00079 2.64423 R7 2.62649 0.00040 0.00000 0.00142 0.00143 2.62792 R8 2.05380 0.00005 0.00000 0.00031 0.00031 2.05410 R9 2.68450 0.00014 0.00000 0.00050 0.00050 2.68501 R10 2.05125 -0.00007 0.00000 -0.00087 -0.00087 2.05038 R11 2.47573 0.00042 0.00000 0.00311 0.00311 2.47884 R12 2.68354 -0.00032 0.00000 -0.00134 -0.00134 2.68220 R13 4.12117 0.00199 0.00000 0.02188 0.02133 4.14251 R14 4.40213 -0.00086 0.00000 -0.00834 -0.00897 4.39316 R15 4.40080 -0.00010 0.00000 0.01561 0.01643 4.41722 R16 2.62750 -0.00033 0.00000 -0.00132 -0.00133 2.62617 R17 2.05121 0.00005 0.00000 -0.00012 -0.00012 2.05109 R18 2.05416 -0.00003 0.00000 -0.00023 -0.00023 2.05393 R19 2.04265 -0.00442 0.00000 -0.01611 -0.01548 2.02717 R20 2.03527 -0.00173 0.00000 -0.00698 -0.00690 2.02836 R21 2.87349 0.00094 0.00000 0.00322 0.00322 2.87671 R22 4.23855 0.00016 0.00000 0.04485 0.04485 4.28339 R23 2.37694 0.00081 0.00000 -0.00117 -0.00117 2.37577 R24 2.37822 -0.00234 0.00000 -0.00220 -0.00220 2.37602 A1 1.94265 0.00007 0.00000 0.00131 0.00131 1.94396 A2 1.95225 0.00008 0.00000 0.00311 0.00311 1.95536 A3 1.94734 -0.00011 0.00000 -0.00358 -0.00358 1.94376 A4 1.86834 0.00000 0.00000 -0.00028 -0.00029 1.86805 A5 1.88162 -0.00002 0.00000 -0.00122 -0.00122 1.88040 A6 1.86743 -0.00002 0.00000 0.00063 0.00063 1.86806 A7 2.11974 0.00054 0.00000 0.00246 0.00248 2.12222 A8 2.12361 -0.00047 0.00000 -0.00091 -0.00089 2.12272 A9 2.03952 -0.00007 0.00000 -0.00139 -0.00145 2.03807 A10 2.12810 0.00004 0.00000 0.00267 0.00262 2.13072 A11 2.07975 -0.00010 0.00000 -0.00083 -0.00081 2.07894 A12 2.07531 0.00006 0.00000 -0.00181 -0.00179 2.07353 A13 2.12679 -0.00028 0.00000 -0.00235 -0.00253 2.12426 A14 2.09165 0.00010 0.00000 -0.00382 -0.00394 2.08771 A15 2.06439 0.00019 0.00000 0.00694 0.00682 2.07121 A16 2.13009 0.00222 0.00000 0.01509 0.01509 2.14519 A17 2.01763 -0.00005 0.00000 -0.00023 -0.00030 2.01732 A18 2.13541 -0.00217 0.00000 -0.01474 -0.01473 2.12067 A19 2.01152 -0.00064 0.00000 -0.03135 -0.03198 1.97954 A20 2.20051 -0.00127 0.00000 -0.06873 -0.06939 2.13112 A21 1.53364 -0.00018 0.00000 -0.02820 -0.02650 1.50714 A22 0.81907 -0.00108 0.00000 -0.00257 -0.00251 0.81655 A23 2.12423 0.00036 0.00000 0.00224 0.00218 2.12641 A24 2.06423 -0.00020 0.00000 -0.00309 -0.00307 2.06117 A25 2.09472 -0.00016 0.00000 0.00087 0.00089 2.09561 A26 2.12986 0.00000 0.00000 -0.00036 -0.00044 2.12942 A27 2.07816 0.00006 0.00000 0.00105 0.00107 2.07923 A28 2.07516 -0.00006 0.00000 -0.00071 -0.00070 2.07446 A29 1.55436 0.00166 0.00000 0.04992 0.05019 1.60455 A30 2.06876 0.00054 0.00000 0.01186 0.01175 2.08051 A31 2.06490 0.00132 0.00000 0.02730 0.02710 2.09200 A32 1.62762 -0.00110 0.00000 -0.03480 -0.03483 1.59280 A33 2.11998 -0.00174 0.00000 -0.02935 -0.02984 2.09014 A34 1.58555 0.00064 0.00000 -0.00444 -0.00392 1.58162 A35 1.72514 -0.00003 0.00000 0.00083 0.00083 1.72596 A36 2.00722 0.00389 0.00000 0.02387 0.02387 2.03109 A37 2.05636 -0.00353 0.00000 -0.02553 -0.02554 2.03082 A38 2.21960 -0.00036 0.00000 0.00168 0.00167 2.22127 A39 3.27949 0.00163 0.00000 0.05076 0.05102 3.33051 A40 3.16207 -0.00079 0.00000 -0.02164 -0.02094 3.14113 D1 -0.47096 -0.00002 0.00000 -0.06577 -0.06578 -0.53674 D2 2.69860 -0.00007 0.00000 -0.07305 -0.07305 2.62555 D3 1.61822 0.00008 0.00000 -0.06313 -0.06313 1.55509 D4 -1.49540 0.00004 0.00000 -0.07041 -0.07040 -1.56581 D5 -2.57372 0.00003 0.00000 -0.06266 -0.06267 -2.63639 D6 0.59584 -0.00002 0.00000 -0.06994 -0.06994 0.52590 D7 -3.10666 -0.00004 0.00000 -0.00971 -0.00972 -3.11638 D8 0.02772 0.00007 0.00000 -0.00388 -0.00389 0.02383 D9 0.00825 -0.00000 0.00000 -0.00276 -0.00278 0.00547 D10 -3.14055 0.00010 0.00000 0.00307 0.00305 -3.13750 D11 3.10325 0.00029 0.00000 0.02885 0.02884 3.13209 D12 -0.04102 0.00013 0.00000 0.01895 0.01894 -0.02208 D13 -0.01161 0.00024 0.00000 0.02184 0.02184 0.01024 D14 3.12731 0.00008 0.00000 0.01193 0.01194 3.13925 D15 0.00901 -0.00022 0.00000 -0.02425 -0.02423 -0.01521 D16 3.12140 0.00027 0.00000 0.00690 0.00684 3.12823 D17 -3.12538 -0.00032 0.00000 -0.03007 -0.03004 3.12776 D18 -0.01300 0.00017 0.00000 0.00108 0.00102 -0.01198 D19 3.10801 0.00044 0.00000 0.04212 0.04222 -3.13296 D20 -0.02196 0.00019 0.00000 0.03069 0.03067 0.00871 D21 -0.00481 -0.00004 0.00000 0.01161 0.01161 0.00680 D22 -3.13478 -0.00029 0.00000 0.00018 0.00006 -3.13472 D23 1.04744 -0.00084 0.00000 -0.31601 -0.31625 0.73118 D24 0.53188 0.00050 0.00000 -0.31359 -0.31279 0.21909 D25 1.04208 -0.00003 0.00000 -0.26759 -0.26815 0.77393 D26 -2.10657 -0.00056 0.00000 -0.30369 -0.30392 -2.41049 D27 -2.62213 0.00078 0.00000 -0.30127 -0.30046 -2.92259 D28 -2.11192 0.00026 0.00000 -0.25526 -0.25582 -2.36774 D29 0.01862 0.00005 0.00000 -0.01174 -0.01180 0.00682 D30 -3.11955 -0.00010 0.00000 -0.01726 -0.01731 -3.13685 D31 -3.11131 -0.00023 0.00000 -0.02344 -0.02339 -3.13470 D32 0.03371 -0.00039 0.00000 -0.02895 -0.02890 0.00481 D33 2.11387 -0.00016 0.00000 0.06888 0.06920 2.18307 D34 -0.00221 -0.00027 0.00000 -0.01451 -0.01450 -0.01671 D35 -3.14113 -0.00011 0.00000 -0.00462 -0.00462 3.13743 D36 3.13589 -0.00012 0.00000 -0.00890 -0.00889 3.12700 D37 -0.00303 0.00004 0.00000 0.00098 0.00098 -0.00204 D38 1.58615 -0.00040 0.00000 -0.05434 -0.05351 1.53264 D39 -1.55886 -0.00076 0.00000 -0.04939 -0.04857 -1.60743 D40 0.14453 -0.00059 0.00000 -0.06610 -0.06648 0.07805 D41 -3.00049 -0.00095 0.00000 -0.06115 -0.06154 -3.06202 D42 3.02352 0.00004 0.00000 -0.02129 -0.02185 3.00167 D43 -0.12150 -0.00033 0.00000 -0.01635 -0.01691 -0.13840 D44 -1.57592 0.00039 0.00000 -0.03269 -0.03257 -1.60850 D45 1.56225 0.00003 0.00000 -0.02775 -0.02763 1.53462 Item Value Threshold Converged? Maximum Force 0.004420 0.000002 NO RMS Force 0.000932 0.000001 NO Maximum Displacement 0.729794 0.000006 NO RMS Displacement 0.218028 0.000004 NO Predicted change in Energy=-7.487432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009040 0.095753 0.038115 2 6 0 -0.019957 0.036433 1.547331 3 6 0 1.165249 0.031284 2.288694 4 6 0 1.167813 -0.052753 3.676786 5 6 0 -0.039331 -0.120068 4.423159 6 8 0 -0.064549 -0.190330 5.732781 7 6 0 -1.234659 -0.106776 3.657917 8 6 0 -1.215736 -0.040637 2.269910 9 1 0 -2.160170 -0.037262 1.731975 10 1 0 -2.181079 -0.152045 4.187358 11 1 0 2.111863 -0.066099 4.211427 12 1 0 2.116283 0.093562 1.766018 13 1 0 0.857597 0.648526 -0.332573 14 1 0 0.030329 -0.902593 -0.412325 15 1 0 -0.906332 0.585752 -0.347586 16 6 0 1.384731 1.136549 6.704568 17 1 0 1.823259 0.212613 7.028283 18 1 0 1.568668 1.481707 5.704997 19 6 0 0.297810 1.794501 7.543060 20 8 0 0.029294 1.243910 8.640926 21 8 0 -0.232207 2.826956 7.059312 22 17 0 3.170389 2.308060 7.464041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510420 0.000000 3 C 2.539334 1.397985 0.000000 4 C 3.827134 2.439945 1.390635 0.000000 5 C 4.390456 2.880149 2.455578 1.420845 0.000000 6 O 5.702117 4.191826 3.663775 2.400991 1.311747 7 C 3.827026 2.439382 2.766477 2.403154 1.419360 8 C 2.540793 1.399267 2.382146 2.767806 2.454938 9 H 2.741207 2.149427 3.372395 3.854607 3.427432 10 H 4.689923 3.416975 3.851811 3.389044 2.154927 11 H 4.684118 3.413588 2.145336 1.085012 2.162262 12 H 2.739097 2.148165 1.086984 2.138232 3.428222 13 H 1.092715 2.163053 2.710476 4.082032 4.900226 14 H 1.095966 2.173602 3.075008 4.328617 4.898888 15 H 1.092702 2.162896 3.398361 4.572235 4.899988 16 C 6.889662 5.457152 4.557382 3.260209 2.968478 17 H 7.227269 5.785268 4.788482 3.425283 3.219718 18 H 6.043474 4.679609 3.733310 2.574664 2.606617 19 C 7.700915 6.256241 5.609790 4.372337 3.676006 20 O 8.679176 7.195799 6.565951 5.255497 4.433363 21 O 7.537007 6.181748 5.703285 4.657710 3.958718 22 Cl 8.375406 7.095496 5.999042 4.891528 5.044310 6 7 8 9 10 6 O 0.000000 7 C 2.383526 0.000000 8 C 3.652275 1.389711 0.000000 9 H 4.519016 2.137909 1.086895 0.000000 10 H 2.620972 1.085388 2.149629 2.458153 0.000000 11 H 2.658330 3.392232 3.852669 4.939512 4.293870 12 H 4.535618 3.853341 3.372577 4.278590 4.938677 13 H 6.192136 4.568592 3.398026 3.720159 5.504929 14 H 6.186974 4.335942 3.080590 3.185139 5.158559 15 H 6.187226 4.078168 2.709129 2.506957 4.768128 16 C 2.192120 4.205846 5.273935 6.218588 4.551024 17 H 2.324759 4.562043 5.651702 6.631818 4.923266 18 H 2.337494 3.817389 4.676565 5.656536 4.362680 19 C 2.710714 4.588862 5.784865 6.570063 4.603766 20 O 3.243943 5.315290 6.617402 7.359943 5.164176 21 O 3.300274 4.602302 5.668226 6.348331 4.573912 22 Cl 4.438923 6.302576 7.192598 8.171412 6.739954 11 12 13 14 15 11 H 0.000000 12 H 2.450620 0.000000 13 H 4.767789 2.509256 0.000000 14 H 5.139221 3.176273 1.759745 0.000000 15 H 5.506271 3.720992 1.765110 1.759743 0.000000 16 C 2.861964 5.100222 7.073712 7.526133 7.435404 17 H 2.845285 5.271761 7.436715 7.734399 7.873585 18 H 2.218449 4.212171 6.136129 6.743368 6.600161 19 C 4.225210 6.290807 7.978234 8.404404 8.073000 20 O 5.066920 7.276207 9.031294 9.304238 9.061011 21 O 4.687737 6.403578 7.782879 8.354868 7.767856 22 Cl 4.163724 6.203434 8.300015 9.066719 8.978169 16 17 18 19 20 16 C 0.000000 17 H 1.072733 0.000000 18 H 1.073364 1.851081 0.000000 19 C 1.522290 2.257069 2.256412 0.000000 20 O 2.366055 2.623453 3.323537 1.257204 0.000000 21 O 2.365968 3.325762 2.624312 1.257335 2.252980 22 Cl 2.266674 2.528941 2.518452 2.919195 3.519084 21 22 21 O 0.000000 22 Cl 3.465648 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 -4.898997 0.845412 0.612388 2 6 0 -3.533823 0.348467 0.199211 3 6 0 -2.548665 1.220975 -0.272546 4 6 0 -1.298654 0.770885 -0.683349 5 6 0 -0.945153 -0.604221 -0.629300 6 8 0 0.229769 -1.053223 -1.001637 7 6 0 -1.952404 -1.477312 -0.141716 8 6 0 -3.202166 -1.010087 0.246990 9 1 0 -3.938907 -1.722162 0.609623 10 1 0 -1.724170 -2.536576 -0.078988 11 1 0 -0.568031 1.482016 -1.054473 12 1 0 -2.764387 2.285188 -0.322032 13 1 0 -4.849628 1.862705 1.008248 14 1 0 -5.602294 0.861759 -0.227997 15 1 0 -5.337626 0.208644 1.384481 16 6 0 1.894754 0.210506 -0.341179 17 1 0 2.027702 0.367331 -1.394026 18 1 0 1.128068 0.754677 0.176682 19 6 0 2.581709 -0.963065 0.343064 20 8 0 3.355118 -1.650861 -0.370615 21 8 0 2.310790 -1.137109 1.558467 22 17 0 3.404956 1.830388 0.141611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2803660 0.2958903 0.2612850 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 805.6268890499 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.96D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999467 0.032543 0.000461 0.002387 Ang= 3.74 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. Inv3: Mode=1 IEnd= 11654523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1530 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1315 639. Error on total polarization charges = 0.03111 SCF Done: E(RB3LYP) = -1034.73626724 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0034 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 0.14024765D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.03D+02 9.07D+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= 5.41D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 8.39D-01 1.70D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.17D-03 1.33D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.22D-05 7.18D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 4.77D-08 3.67D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 8.19D-11 8.02D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.35D-13 4.35D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 2.84D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.44D-15 Solved reduced A of dimension 433 with 69 vectors. Isotropic polarizability for W= 0.000000 243.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055901 -0.000038502 -0.000011713 2 6 -0.000014071 0.000066905 -0.000116556 3 6 0.000029490 -0.000188860 -0.000063323 4 6 -0.000072955 -0.000234311 -0.000210206 5 6 0.000847961 0.000482660 0.000253971 6 8 0.000670721 0.001077694 0.000512360 7 6 -0.000323591 -0.000186994 0.000032653 8 6 -0.000003320 0.000191545 0.000116611 9 1 -0.000020292 0.000078572 0.000028029 10 1 -0.000136907 0.000092406 -0.000003616 11 1 -0.000182195 -0.000447387 -0.000784929 12 1 -0.000019931 -0.000177077 0.000027149 13 1 -0.000003104 -0.000050857 0.000001317 14 1 -0.000011626 -0.000059702 0.000024649 15 1 -0.000011793 -0.000030270 -0.000025293 16 6 -0.000360952 0.000087146 -0.000018353 17 1 0.000342448 0.000069309 0.000078242 18 1 -0.000035886 0.000212357 0.000572783 19 6 -0.000593215 -0.000379169 -0.000494331 20 8 -0.000049529 -0.000288253 -0.000124470 21 8 -0.000158061 -0.000245020 -0.000122749 22 17 0.000162710 -0.000032191 0.000327775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077694 RMS 0.000298773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003032782 RMS 0.000739833 Search for a saddle point. Step number 52 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02343 -0.00000 0.00061 0.00632 0.01112 Eigenvalues --- 0.01355 0.01478 0.01517 0.01740 0.01829 Eigenvalues --- 0.01902 0.02076 0.02143 0.02444 0.02737 Eigenvalues --- 0.02776 0.04429 0.05079 0.05612 0.05716 Eigenvalues --- 0.05813 0.06164 0.06768 0.08377 0.08777 Eigenvalues --- 0.10706 0.11237 0.11731 0.11776 0.11842 Eigenvalues --- 0.12585 0.13722 0.14555 0.17813 0.18831 Eigenvalues --- 0.19260 0.19610 0.20496 0.21904 0.22530 Eigenvalues --- 0.29773 0.30806 0.32012 0.32091 0.33089 Eigenvalues --- 0.33256 0.33473 0.34286 0.34459 0.34895 Eigenvalues --- 0.35172 0.35553 0.36131 0.38632 0.42882 Eigenvalues --- 0.43610 0.47313 0.50665 0.52307 0.72247 Eigenvectors required to have negative eigenvalues: R22 R13 D43 D40 D42 1 -0.60185 0.56233 -0.24397 0.23258 -0.22486 D41 A34 A32 R15 R14 1 0.21347 0.16277 0.16159 0.13687 0.12788 RFO step: Lambda0=3.655390849D-05 Lambda=-9.70521082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11448232 RMS(Int)= 0.00422539 Iteration 2 RMS(Cart)= 0.00717382 RMS(Int)= 0.00010955 Iteration 3 RMS(Cart)= 0.00002766 RMS(Int)= 0.00010890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85428 0.00000 0.00000 -0.00021 -0.00021 2.85407 R2 2.06493 -0.00003 0.00000 -0.00026 -0.00026 2.06467 R3 2.07108 0.00004 0.00000 0.00017 0.00017 2.07125 R4 2.06491 0.00001 0.00000 0.00011 0.00011 2.06502 R5 2.64181 0.00003 0.00000 0.00077 0.00077 2.64258 R6 2.64423 -0.00021 0.00000 0.00031 0.00031 2.64454 R7 2.62792 0.00022 0.00000 0.00016 0.00016 2.62808 R8 2.05410 -0.00004 0.00000 -0.00016 -0.00016 2.05394 R9 2.68501 0.00047 0.00000 -0.00128 -0.00128 2.68373 R10 2.05038 -0.00054 0.00000 0.00071 0.00071 2.05108 R11 2.47884 0.00071 0.00000 -0.00148 -0.00148 2.47736 R12 2.68220 0.00043 0.00000 0.00098 0.00098 2.68318 R13 4.14251 -0.00188 0.00000 -0.00435 -0.00449 4.13802 R14 4.39316 0.00044 0.00000 0.00571 0.00562 4.39878 R15 4.41722 0.00056 0.00000 0.00186 0.00191 4.41913 R16 2.62617 -0.00021 0.00000 -0.00014 -0.00014 2.62604 R17 2.05109 0.00011 0.00000 0.00040 0.00040 2.05149 R18 2.05393 0.00000 0.00000 0.00005 0.00005 2.05398 R19 2.02717 -0.00005 0.00000 0.00060 0.00084 2.02801 R20 2.02836 -0.00011 0.00000 0.00215 0.00226 2.03062 R21 2.87671 -0.00023 0.00000 0.00071 0.00071 2.87742 R22 4.28339 0.00022 0.00000 -0.02195 -0.02195 4.26144 R23 2.37577 0.00003 0.00000 0.00091 0.00091 2.37668 R24 2.37602 -0.00009 0.00000 0.00002 0.00002 2.37604 A1 1.94396 0.00003 0.00000 0.00036 0.00036 1.94432 A2 1.95536 -0.00009 0.00000 -0.00207 -0.00207 1.95329 A3 1.94376 0.00005 0.00000 0.00116 0.00116 1.94492 A4 1.86805 0.00001 0.00000 0.00023 0.00023 1.86828 A5 1.88040 0.00001 0.00000 0.00090 0.00090 1.88130 A6 1.86806 -0.00000 0.00000 -0.00055 -0.00055 1.86752 A7 2.12222 0.00018 0.00000 0.00015 0.00015 2.12237 A8 2.12272 -0.00007 0.00000 -0.00110 -0.00110 2.12162 A9 2.03807 -0.00011 0.00000 0.00087 0.00085 2.03892 A10 2.13072 0.00020 0.00000 -0.00072 -0.00074 2.12998 A11 2.07894 -0.00008 0.00000 -0.00012 -0.00011 2.07883 A12 2.07353 -0.00012 0.00000 0.00083 0.00084 2.07437 A13 2.12426 -0.00001 0.00000 0.00009 0.00004 2.12431 A14 2.08771 -0.00058 0.00000 0.00315 0.00314 2.09085 A15 2.07121 0.00059 0.00000 -0.00322 -0.00322 2.06799 A16 2.14519 0.00303 0.00000 -0.00320 -0.00320 2.14199 A17 2.01732 -0.00051 0.00000 0.00091 0.00087 2.01820 A18 2.12067 -0.00253 0.00000 0.00229 0.00230 2.12297 A19 1.97954 0.00259 0.00000 0.00655 0.00643 1.98597 A20 2.13112 0.00170 0.00000 0.03006 0.02975 2.16087 A21 1.50714 0.00263 0.00000 0.00364 0.00430 1.51144 A22 0.81655 -0.00026 0.00000 -0.00180 -0.00174 0.81482 A23 2.12641 0.00038 0.00000 -0.00050 -0.00052 2.12588 A24 2.06117 -0.00012 0.00000 0.00092 0.00093 2.06210 A25 2.09561 -0.00027 0.00000 -0.00043 -0.00041 2.09519 A26 2.12942 0.00005 0.00000 -0.00046 -0.00049 2.12894 A27 2.07923 0.00001 0.00000 -0.00007 -0.00006 2.07917 A28 2.07446 -0.00006 0.00000 0.00059 0.00059 2.07505 A29 1.60455 -0.00289 0.00000 -0.03195 -0.03188 1.57267 A30 2.08051 -0.00051 0.00000 -0.00649 -0.00654 2.07398 A31 2.09200 0.00037 0.00000 -0.00318 -0.00324 2.08877 A32 1.59280 -0.00057 0.00000 0.00308 0.00310 1.59589 A33 2.09014 0.00003 0.00000 0.00450 0.00428 2.09442 A34 1.58162 -0.00006 0.00000 0.01422 0.01424 1.59586 A35 1.72596 0.00109 0.00000 0.00619 0.00616 1.73212 A36 2.03109 -0.00029 0.00000 -0.00256 -0.00256 2.02853 A37 2.03082 0.00012 0.00000 0.00272 0.00272 2.03355 A38 2.22127 0.00017 0.00000 -0.00016 -0.00016 2.22111 A39 3.33051 -0.00180 0.00000 -0.02576 -0.02572 3.30479 A40 3.14113 -0.00031 0.00000 -0.00595 -0.00591 3.13522 D1 -0.53674 -0.00002 0.00000 0.02569 0.02569 -0.51105 D2 2.62555 0.00009 0.00000 0.03043 0.03043 2.65598 D3 1.55509 -0.00005 0.00000 0.02481 0.02481 1.57991 D4 -1.56581 0.00006 0.00000 0.02956 0.02956 -1.53625 D5 -2.63639 -0.00009 0.00000 0.02351 0.02351 -2.61288 D6 0.52590 0.00003 0.00000 0.02825 0.02825 0.55415 D7 -3.11638 0.00006 0.00000 0.00837 0.00837 -3.10801 D8 0.02383 -0.00005 0.00000 0.00510 0.00510 0.02893 D9 0.00547 -0.00005 0.00000 0.00382 0.00382 0.00929 D10 -3.13750 -0.00017 0.00000 0.00055 0.00055 -3.13695 D11 3.13209 -0.00026 0.00000 -0.01675 -0.01675 3.11534 D12 -0.02208 -0.00009 0.00000 -0.01149 -0.01149 -0.03357 D13 0.01024 -0.00015 0.00000 -0.01221 -0.01221 -0.00197 D14 3.13925 0.00002 0.00000 -0.00695 -0.00695 3.13230 D15 -0.01521 0.00016 0.00000 0.01256 0.01256 -0.00266 D16 3.12823 -0.00032 0.00000 0.00126 0.00125 3.12948 D17 3.12776 0.00028 0.00000 0.01581 0.01582 -3.13961 D18 -0.01198 -0.00020 0.00000 0.00452 0.00451 -0.00747 D19 -3.13296 -0.00052 0.00000 -0.02770 -0.02769 3.12254 D20 0.00871 -0.00007 0.00000 -0.01959 -0.01960 -0.01088 D21 0.00680 -0.00005 0.00000 -0.01650 -0.01651 -0.00971 D22 -3.13472 0.00040 0.00000 -0.00840 -0.00842 3.14005 D23 0.73118 0.00122 0.00000 0.17975 0.17953 0.91071 D24 0.21909 0.00029 0.00000 0.18365 0.18406 0.40315 D25 0.77393 0.00133 0.00000 0.15134 0.15114 0.92507 D26 -2.41049 0.00075 0.00000 0.17117 0.17096 -2.23953 D27 -2.92259 -0.00018 0.00000 0.17507 0.17549 -2.74709 D28 -2.36774 0.00086 0.00000 0.14277 0.14257 -2.22517 D29 0.00682 -0.00013 0.00000 0.01132 0.01131 0.01813 D30 -3.13685 -0.00006 0.00000 0.01019 0.01019 -3.12666 D31 -3.13470 0.00031 0.00000 0.01930 0.01931 -3.11540 D32 0.00481 0.00039 0.00000 0.01817 0.01818 0.02300 D33 2.18307 0.00056 0.00000 -0.05462 -0.05447 2.12859 D34 -0.01671 0.00024 0.00000 0.00449 0.00449 -0.01221 D35 3.13743 0.00007 0.00000 -0.00075 -0.00075 3.13668 D36 3.12700 0.00017 0.00000 0.00563 0.00564 3.13264 D37 -0.00204 -0.00000 0.00000 0.00039 0.00040 -0.00165 D38 1.53264 -0.00024 0.00000 -0.01564 -0.01559 1.51705 D39 -1.60743 0.00006 0.00000 -0.01747 -0.01741 -1.62485 D40 0.07805 0.00014 0.00000 -0.00310 -0.00311 0.07493 D41 -3.06202 0.00044 0.00000 -0.00493 -0.00494 -3.06697 D42 3.00167 -0.00051 0.00000 -0.03098 -0.03105 2.97062 D43 -0.13840 -0.00021 0.00000 -0.03281 -0.03287 -0.17128 D44 -1.60850 0.00007 0.00000 -0.00969 -0.00968 -1.61817 D45 1.53462 0.00037 0.00000 -0.01152 -0.01151 1.52311 Item Value Threshold Converged? Maximum Force 0.003033 0.000002 NO RMS Force 0.000740 0.000001 NO Maximum Displacement 0.378041 0.000006 NO RMS Displacement 0.117136 0.000004 NO Predicted change in Energy=-5.568309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049002 0.095715 0.039154 2 6 0 -0.013440 0.040031 1.548019 3 6 0 1.192430 -0.055998 2.249559 4 6 0 1.233736 -0.147369 3.636660 5 6 0 0.049529 -0.145021 4.420575 6 8 0 0.064267 -0.251079 5.727157 7 6 0 -1.166328 -0.029948 3.696351 8 6 0 -1.187639 0.051838 2.309285 9 1 0 -2.145778 0.134108 1.802732 10 1 0 -2.096100 -0.009674 4.256391 11 1 0 2.189854 -0.231752 4.143395 12 1 0 2.127377 -0.063920 1.695336 13 1 0 0.856367 0.555354 -0.364282 14 1 0 -0.127701 -0.903076 -0.405332 15 1 0 -0.904737 0.673202 -0.319105 16 6 0 1.388024 1.186492 6.715108 17 1 0 1.896839 0.303333 7.051038 18 1 0 1.567898 1.539893 5.716392 19 6 0 0.209596 1.727328 7.513428 20 8 0 -0.050040 1.134551 8.591843 21 8 0 -0.394627 2.714923 7.023026 22 17 0 3.019701 2.508110 7.537445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.539696 1.398392 0.000000 4 C 3.827082 2.439875 1.390721 0.000000 5 C 4.389136 2.879199 2.455088 1.420167 0.000000 6 O 5.699691 4.189986 3.661215 2.397622 1.310962 7 C 3.826134 2.439135 2.767241 2.403677 1.419878 8 C 2.540061 1.399432 2.383259 2.768514 2.454972 9 H 2.740101 2.149558 3.373341 3.855340 3.427885 10 H 4.689008 3.416902 3.852784 3.389813 2.156154 11 H 4.686630 3.415310 2.147640 1.085385 2.159940 12 H 2.739534 2.148396 1.086900 2.138761 3.427967 13 H 1.092576 2.163103 2.705338 4.079677 4.902690 14 H 1.096058 2.172116 3.083623 4.331548 4.888296 15 H 1.092760 2.163671 3.395273 4.571049 4.903538 16 C 6.915432 5.475151 4.639307 3.358546 2.971427 17 H 7.279829 5.831098 4.866160 3.507251 3.245444 18 H 6.077092 4.703780 3.834941 2.698852 2.612187 19 C 7.654659 6.203452 5.643981 4.426361 3.618984 20 O 8.615548 7.128448 6.571583 5.276859 4.364252 21 O 7.466871 6.105411 5.743059 4.723531 3.892210 22 Cl 8.453458 7.152942 6.154292 5.045529 5.057262 6 7 8 9 10 6 O 0.000000 7 C 2.384835 0.000000 8 C 3.652517 1.389639 0.000000 9 H 4.520375 2.138231 1.086920 0.000000 10 H 2.624618 1.085601 2.149490 2.458370 0.000000 11 H 2.650810 3.391833 3.853809 4.940674 4.293191 12 H 4.532883 3.854051 3.373376 4.279089 4.939605 13 H 6.195433 4.574124 3.402858 3.726429 5.512434 14 H 6.170039 4.320290 3.066671 3.166060 5.138523 15 H 6.192783 4.084941 2.715614 2.516545 4.777115 16 C 2.189747 4.137310 5.228074 6.142207 4.428908 17 H 2.327736 4.554997 5.662286 6.626923 4.883809 18 H 2.338504 3.744457 4.627707 5.575335 4.237645 19 C 2.669453 4.421681 5.642928 6.379513 4.352206 20 O 3.184252 5.154416 6.475874 7.175308 4.928667 21 O 3.269102 4.381393 5.471768 6.081003 4.239422 22 Cl 4.429995 6.222426 7.146233 8.074961 6.578447 11 12 13 14 15 11 H 0.000000 12 H 2.454600 0.000000 13 H 4.766222 2.498198 0.000000 14 H 5.149044 3.194114 1.759856 0.000000 15 H 5.505392 3.714167 1.765620 1.759509 0.000000 16 C 3.044348 5.225733 7.127324 7.573928 7.416224 17 H 2.970953 5.373227 7.492200 7.819951 7.893329 18 H 2.449465 4.365103 6.200822 6.805781 6.579689 19 C 4.372246 6.382526 7.990628 8.351021 7.981321 20 O 5.164553 7.330709 9.020489 9.225352 8.963724 21 O 4.863611 6.516651 7.797502 8.266901 7.637782 22 Cl 4.440166 6.445295 8.422028 9.199459 8.971816 16 17 18 19 20 16 C 0.000000 17 H 1.073178 0.000000 18 H 1.074560 1.848935 0.000000 19 C 1.522666 2.255738 2.260409 0.000000 20 O 2.364923 2.618271 3.324190 1.257687 0.000000 21 O 2.368282 3.326765 2.634291 1.257348 2.253332 22 Cl 2.255057 2.521597 2.522184 2.916656 3.524447 21 22 21 O 0.000000 22 Cl 3.459051 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 -4.915696 0.758118 0.645913 2 6 0 -3.534762 0.320958 0.218184 3 6 0 -2.628883 1.216037 -0.359497 4 6 0 -1.369666 0.814798 -0.792492 5 6 0 -0.931178 -0.530294 -0.668669 6 8 0 0.243002 -0.934511 -1.088825 7 6 0 -1.854494 -1.424277 -0.065068 8 6 0 -3.111826 -1.006132 0.353702 9 1 0 -3.782930 -1.731739 0.805929 10 1 0 -1.555616 -2.460060 0.062822 11 1 0 -0.699529 1.538071 -1.246203 12 1 0 -2.917367 2.257160 -0.478630 13 1 0 -4.928778 1.811815 0.934482 14 1 0 -5.650746 0.636004 -0.157911 15 1 0 -5.273529 0.174263 1.497497 16 6 0 1.912063 0.266093 -0.335316 17 1 0 2.072187 0.476259 -1.375462 18 1 0 1.144078 0.803861 0.189738 19 6 0 2.530632 -0.978723 0.286228 20 8 0 3.279336 -1.659451 -0.460651 21 8 0 2.237447 -1.211677 1.486518 22 17 0 3.466872 1.783530 0.269028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2911655 0.2951462 0.2631168 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 806.4722539459 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.17D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999875 -0.015807 -0.000076 -0.000011 Ang= -1.81 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. Inv3: Mode=1 IEnd= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1627 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-13 for 1314 1295. Error on total polarization charges = 0.03102 SCF Done: E(RB3LYP) = -1034.73679891 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0034 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 0.12113950D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.20D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.88D+01 1.02D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.64D-01 1.65D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.63D-03 1.27D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.70D-05 9.08D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.20D-08 4.61D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.16D-10 9.37D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.94D-13 4.13D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.62D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010146 -0.000011669 0.000013963 2 6 0.000062676 0.000048956 0.000043530 3 6 -0.000022993 -0.000010282 -0.000041762 4 6 -0.000017651 -0.000182018 -0.000163186 5 6 0.000180761 -0.000383360 -0.000067922 6 8 0.000113915 0.000324282 0.000057357 7 6 -0.000064355 0.000280461 0.000080309 8 6 0.000027015 -0.000029706 0.000014217 9 1 -0.000011489 -0.000028307 -0.000007678 10 1 0.000037664 -0.000112255 -0.000057371 11 1 -0.000103451 -0.000128686 -0.000349910 12 1 0.000006332 0.000028147 -0.000011370 13 1 0.000001839 0.000007433 -0.000002411 14 1 -0.000007856 0.000015819 -0.000003800 15 1 0.000000760 0.000014802 -0.000000491 16 6 -0.000285979 0.000060906 0.000110598 17 1 -0.000128899 0.000132798 -0.000022911 18 1 -0.000088073 0.000165777 0.000463854 19 6 0.000018986 -0.000452860 0.000072200 20 8 0.000276523 0.000526257 -0.000090358 21 8 0.000053678 -0.000074680 -0.000092311 22 17 -0.000039257 -0.000191814 0.000055454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526257 RMS 0.000158159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000983119 RMS 0.000198891 Search for a saddle point. Step number 53 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02304 0.00004 0.00286 0.00727 0.01298 Eigenvalues --- 0.01442 0.01474 0.01663 0.01736 0.01858 Eigenvalues --- 0.01951 0.02147 0.02172 0.02538 0.02761 Eigenvalues --- 0.02796 0.04170 0.04577 0.05675 0.05710 Eigenvalues --- 0.05815 0.06089 0.07328 0.08299 0.08761 Eigenvalues --- 0.10604 0.11046 0.11757 0.11839 0.12566 Eigenvalues --- 0.12626 0.13701 0.14548 0.17719 0.18729 Eigenvalues --- 0.19261 0.19570 0.20477 0.21946 0.22114 Eigenvalues --- 0.29795 0.30274 0.31905 0.32078 0.33100 Eigenvalues --- 0.33353 0.33666 0.34302 0.34440 0.34899 Eigenvalues --- 0.35102 0.35501 0.35885 0.38609 0.42792 Eigenvalues --- 0.43480 0.47225 0.50688 0.52188 0.72196 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61478 -0.54676 -0.23979 0.23579 -0.22187 D42 A32 A34 R14 R15 1 0.21788 -0.16749 -0.15717 -0.14264 -0.12383 RFO step: Lambda0=1.579742151D-07 Lambda=-7.23761493D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01803054 RMS(Int)= 0.00010787 Iteration 2 RMS(Cart)= 0.00013686 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85407 -0.00000 0.00000 -0.00003 -0.00003 2.85404 R2 2.06467 0.00001 0.00000 0.00016 0.00016 2.06483 R3 2.07125 -0.00001 0.00000 -0.00003 -0.00003 2.07122 R4 2.06502 0.00001 0.00000 -0.00016 -0.00016 2.06486 R5 2.64258 -0.00014 0.00000 -0.00009 -0.00009 2.64249 R6 2.64454 -0.00008 0.00000 -0.00024 -0.00024 2.64430 R7 2.62808 0.00003 0.00000 -0.00014 -0.00014 2.62794 R8 2.05394 0.00001 0.00000 0.00006 0.00006 2.05400 R9 2.68373 0.00032 0.00000 0.00030 0.00030 2.68402 R10 2.05108 -0.00024 0.00000 -0.00040 -0.00040 2.05068 R11 2.47736 0.00052 0.00000 0.00045 0.00045 2.47781 R12 2.68318 0.00006 0.00000 0.00003 0.00003 2.68321 R13 4.13802 0.00023 0.00000 -0.00179 -0.00180 4.13622 R14 4.39878 -0.00005 0.00000 -0.01561 -0.01561 4.38317 R15 4.41913 -0.00005 0.00000 0.00788 0.00789 4.42702 R16 2.62604 -0.00003 0.00000 0.00017 0.00017 2.62620 R17 2.05149 -0.00007 0.00000 -0.00022 -0.00022 2.05127 R18 2.05398 0.00001 0.00000 0.00001 0.00001 2.05399 R19 2.02801 -0.00016 0.00000 -0.00088 -0.00088 2.02713 R20 2.03062 -0.00024 0.00000 -0.00071 -0.00071 2.02992 R21 2.87742 -0.00031 0.00000 -0.00160 -0.00160 2.87582 R22 4.26144 -0.00012 0.00000 0.00057 0.00057 4.26201 R23 2.37668 -0.00038 0.00000 -0.00063 -0.00063 2.37605 R24 2.37604 -0.00005 0.00000 0.00027 0.00027 2.37632 A1 1.94432 -0.00000 0.00000 0.00034 0.00034 1.94465 A2 1.95329 0.00002 0.00000 0.00018 0.00018 1.95347 A3 1.94492 -0.00001 0.00000 -0.00048 -0.00048 1.94444 A4 1.86828 -0.00000 0.00000 -0.00034 -0.00034 1.86794 A5 1.88130 -0.00001 0.00000 -0.00006 -0.00006 1.88123 A6 1.86752 -0.00000 0.00000 0.00037 0.00037 1.86789 A7 2.12237 0.00003 0.00000 -0.00029 -0.00029 2.12208 A8 2.12162 -0.00000 0.00000 0.00039 0.00040 2.12202 A9 2.03892 -0.00003 0.00000 -0.00011 -0.00012 2.03881 A10 2.12998 0.00004 0.00000 0.00003 0.00003 2.13001 A11 2.07883 -0.00003 0.00000 0.00010 0.00010 2.07893 A12 2.07437 -0.00001 0.00000 -0.00013 -0.00013 2.07424 A13 2.12431 0.00008 0.00000 0.00041 0.00041 2.12472 A14 2.09085 -0.00031 0.00000 -0.00163 -0.00163 2.08922 A15 2.06799 0.00022 0.00000 0.00123 0.00123 2.06922 A16 2.14199 0.00098 0.00000 0.00165 0.00165 2.14364 A17 2.01820 -0.00028 0.00000 -0.00070 -0.00070 2.01749 A18 2.12297 -0.00070 0.00000 -0.00094 -0.00094 2.12203 A19 1.98597 0.00051 0.00000 0.01151 0.01149 1.99746 A20 2.16087 0.00045 0.00000 0.01649 0.01649 2.17736 A21 1.51144 0.00057 0.00000 0.01218 0.01220 1.52364 A22 0.81482 -0.00006 0.00000 0.00087 0.00085 0.81567 A23 2.12588 0.00015 0.00000 0.00042 0.00042 2.12630 A24 2.06210 -0.00006 0.00000 -0.00008 -0.00008 2.06202 A25 2.09519 -0.00009 0.00000 -0.00035 -0.00036 2.09484 A26 2.12894 0.00004 0.00000 -0.00002 -0.00002 2.12892 A27 2.07917 -0.00002 0.00000 -0.00005 -0.00005 2.07912 A28 2.07505 -0.00002 0.00000 0.00007 0.00007 2.07512 A29 1.57267 0.00038 0.00000 0.00567 0.00568 1.57835 A30 2.07398 0.00008 0.00000 0.00189 0.00189 2.07586 A31 2.08877 0.00015 0.00000 0.00138 0.00138 2.09014 A32 1.59589 -0.00009 0.00000 -0.00203 -0.00203 1.59386 A33 2.09442 -0.00019 0.00000 -0.00242 -0.00242 2.09200 A34 1.59586 0.00009 0.00000 0.00015 0.00016 1.59602 A35 1.73212 -0.00017 0.00000 -0.00150 -0.00150 1.73063 A36 2.02853 0.00024 0.00000 0.00153 0.00153 2.03006 A37 2.03355 -0.00023 0.00000 -0.00145 -0.00145 2.03210 A38 2.22111 -0.00001 0.00000 -0.00008 -0.00009 2.22102 A39 3.30479 0.00021 0.00000 0.00418 0.00418 3.30897 A40 3.13522 -0.00009 0.00000 -0.00812 -0.00812 3.12711 D1 -0.51105 -0.00002 0.00000 -0.02568 -0.02568 -0.53673 D2 2.65598 -0.00001 0.00000 -0.02505 -0.02505 2.63093 D3 1.57991 -0.00001 0.00000 -0.02576 -0.02576 1.55414 D4 -1.53625 0.00001 0.00000 -0.02514 -0.02514 -1.56138 D5 -2.61288 -0.00000 0.00000 -0.02550 -0.02550 -2.63838 D6 0.55415 0.00001 0.00000 -0.02487 -0.02487 0.52928 D7 -3.10801 -0.00002 0.00000 -0.00043 -0.00043 -3.10844 D8 0.02893 -0.00001 0.00000 0.00015 0.00015 0.02907 D9 0.00929 -0.00004 0.00000 -0.00102 -0.00102 0.00827 D10 -3.13695 -0.00002 0.00000 -0.00044 -0.00044 -3.13740 D11 3.11534 0.00007 0.00000 0.00222 0.00222 3.11756 D12 -0.03357 0.00004 0.00000 0.00228 0.00228 -0.03129 D13 -0.00197 0.00008 0.00000 0.00282 0.00282 0.00084 D14 3.13230 0.00006 0.00000 0.00288 0.00288 3.13518 D15 -0.00266 -0.00006 0.00000 -0.00224 -0.00224 -0.00490 D16 3.12948 -0.00003 0.00000 -0.00070 -0.00070 3.12877 D17 -3.13961 -0.00007 0.00000 -0.00281 -0.00281 3.14076 D18 -0.00747 -0.00005 0.00000 -0.00128 -0.00128 -0.00875 D19 3.12254 0.00011 0.00000 0.00432 0.00432 3.12687 D20 -0.01088 0.00010 0.00000 0.00355 0.00355 -0.00733 D21 -0.00971 0.00009 0.00000 0.00282 0.00282 -0.00689 D22 3.14005 0.00009 0.00000 0.00205 0.00205 -3.14109 D23 0.91071 0.00013 0.00000 0.02224 0.02225 0.93296 D24 0.40315 0.00002 0.00000 0.01894 0.01892 0.42207 D25 0.92507 0.00017 0.00000 0.01692 0.01692 0.94198 D26 -2.23953 0.00014 0.00000 0.02306 0.02307 -2.21646 D27 -2.74709 0.00003 0.00000 0.01975 0.01974 -2.72735 D28 -2.22517 0.00018 0.00000 0.01773 0.01774 -2.20744 D29 0.01813 -0.00006 0.00000 -0.00177 -0.00177 0.01636 D30 -3.12666 -0.00010 0.00000 -0.00513 -0.00513 -3.13179 D31 -3.11540 -0.00008 0.00000 -0.00254 -0.00254 -3.11794 D32 0.02300 -0.00011 0.00000 -0.00590 -0.00590 0.01709 D33 2.12859 -0.00015 0.00000 -0.01495 -0.01496 2.11364 D34 -0.01221 -0.00003 0.00000 -0.00142 -0.00142 -0.01363 D35 3.13668 -0.00001 0.00000 -0.00148 -0.00148 3.13520 D36 3.13264 0.00000 0.00000 0.00200 0.00200 3.13464 D37 -0.00165 0.00003 0.00000 0.00194 0.00194 0.00029 D38 1.51705 0.00020 0.00000 0.01320 0.01321 1.53026 D39 -1.62485 0.00001 0.00000 0.01038 0.01039 -1.61446 D40 0.07493 0.00012 0.00000 0.01837 0.01837 0.09330 D41 -3.06697 -0.00008 0.00000 0.01556 0.01555 -3.05141 D42 2.97062 0.00033 0.00000 0.02261 0.02260 2.99322 D43 -0.17128 0.00014 0.00000 0.01979 0.01979 -0.15149 D44 -1.61817 0.00029 0.00000 0.02132 0.02132 -1.59685 D45 1.52311 0.00009 0.00000 0.01851 0.01851 1.54162 Item Value Threshold Converged? Maximum Force 0.000983 0.000002 NO RMS Force 0.000199 0.000001 NO Maximum Displacement 0.075156 0.000006 NO RMS Displacement 0.017994 0.000004 NO Predicted change in Energy=-3.647776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058435 0.098289 0.035370 2 6 0 -0.014585 0.038604 1.543847 3 6 0 1.194642 -0.069370 2.237735 4 6 0 1.243694 -0.164012 3.624290 5 6 0 0.064747 -0.150382 4.416260 6 8 0 0.085266 -0.254433 5.723164 7 6 0 -1.154406 -0.025068 3.699278 8 6 0 -1.183821 0.057730 2.312332 9 1 0 -2.144501 0.146620 1.811737 10 1 0 -2.080731 -0.000815 4.264618 11 1 0 2.202736 -0.258357 4.123225 12 1 0 2.126181 -0.083715 1.677870 13 1 0 0.836886 0.574626 -0.371342 14 1 0 -0.122071 -0.900251 -0.412046 15 1 0 -0.925663 0.662292 -0.316426 16 6 0 1.385860 1.192021 6.726685 17 1 0 1.890637 0.308480 7.066194 18 1 0 1.578131 1.550952 5.732665 19 6 0 0.198995 1.732379 7.511094 20 8 0 -0.062838 1.152621 8.595650 21 8 0 -0.408104 2.710306 7.004758 22 17 0 3.007605 2.508527 7.577216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.539434 1.398345 0.000000 4 C 3.826838 2.439787 1.390646 0.000000 5 C 4.389671 2.879717 2.455443 1.420324 0.000000 6 O 5.700532 4.190767 3.662400 2.399042 1.311200 7 C 3.826303 2.439084 2.766966 2.403292 1.419895 8 C 2.540216 1.399302 2.383024 2.768254 2.455350 9 H 2.740345 2.149413 3.373130 3.855089 3.428196 10 H 4.688928 3.416593 3.852405 3.389462 2.156024 11 H 4.685152 3.414365 2.146402 1.085172 2.160677 12 H 2.739248 2.148442 1.086931 2.138640 3.428227 13 H 1.092662 2.163393 2.711089 4.083644 4.903363 14 H 1.096044 2.172216 3.073343 4.324277 4.889760 15 H 1.092677 2.163253 3.399230 4.573634 4.903027 16 C 6.932239 5.491213 4.666727 3.388789 2.980846 17 H 7.299011 5.847993 4.892974 3.533906 3.250627 18 H 6.103093 4.729708 3.871310 2.738283 2.630169 19 C 7.656564 6.206651 5.660912 4.449151 3.625025 20 O 8.624966 7.139418 6.595271 5.306126 4.379656 21 O 7.450992 6.092159 5.746295 4.734734 3.886830 22 Cl 8.490542 7.185798 6.200197 5.087187 5.071671 6 7 8 9 10 6 O 0.000000 7 C 2.384431 0.000000 8 C 3.652643 1.389727 0.000000 9 H 4.520174 2.138359 1.086924 0.000000 10 H 2.623589 1.085484 2.149255 2.458136 0.000000 11 H 2.653959 3.391837 3.853312 4.940188 4.293531 12 H 4.534190 3.853801 3.373227 4.278984 4.939256 13 H 6.196392 4.571086 3.398903 3.719905 5.507790 14 H 6.172590 4.328354 3.076894 3.182982 5.149420 15 H 6.191850 4.080523 2.709707 2.506105 4.770729 16 C 2.188796 4.135148 5.232245 6.141093 4.416093 17 H 2.319475 4.551886 5.666954 6.627055 4.869933 18 H 2.342680 3.753033 4.642926 5.586038 4.236792 19 C 2.675266 4.410244 5.634160 6.363118 4.329055 20 O 3.202017 5.152953 6.475760 7.167066 4.915296 21 O 3.267350 4.354932 5.445802 6.046076 4.201931 22 Cl 4.428490 6.227346 7.161945 8.084773 6.569723 11 12 13 14 15 11 H 0.000000 12 H 2.452778 0.000000 13 H 4.770800 2.508977 0.000000 14 H 5.136676 3.176338 1.759693 0.000000 15 H 5.508627 3.721223 1.765582 1.759671 0.000000 16 C 3.090127 5.259858 7.145945 7.590319 7.431633 17 H 3.013267 5.407711 7.516526 7.838119 7.909476 18 H 2.500805 4.406116 6.225878 6.830561 6.606830 19 C 4.410857 6.406149 7.992502 8.355236 7.979975 20 O 5.208289 7.360436 9.030533 9.238852 8.967162 21 O 4.892104 6.527242 7.779330 8.253904 7.619840 22 Cl 4.498168 6.503761 8.463543 9.232711 9.010481 16 17 18 19 20 16 C 0.000000 17 H 1.072712 0.000000 18 H 1.074186 1.849242 0.000000 19 C 1.521818 2.255454 2.257818 0.000000 20 O 2.365018 2.620662 3.323873 1.257354 0.000000 21 O 2.366605 3.325169 2.628204 1.257492 2.253115 22 Cl 2.255360 2.519716 2.522442 2.914629 3.507607 21 22 21 O 0.000000 22 Cl 3.469220 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 -4.925022 0.737388 0.662099 2 6 0 -3.543088 0.314524 0.223425 3 6 0 -2.648949 1.220760 -0.355039 4 6 0 -1.388850 0.833320 -0.797686 5 6 0 -0.935776 -0.507762 -0.681305 6 8 0 0.241250 -0.899650 -1.105895 7 6 0 -1.848230 -1.413330 -0.078414 8 6 0 -3.107652 -1.009430 0.348273 9 1 0 -3.770369 -1.744088 0.798260 10 1 0 -1.540530 -2.447563 0.039726 11 1 0 -0.729728 1.565987 -1.251951 12 1 0 -2.947318 2.259968 -0.466582 13 1 0 -4.940152 1.782370 0.980995 14 1 0 -5.659197 0.637687 -0.145589 15 1 0 -5.282411 0.128667 1.496171 16 6 0 1.920017 0.270890 -0.329746 17 1 0 2.081584 0.487621 -1.367838 18 1 0 1.160255 0.812769 0.202234 19 6 0 2.526071 -0.983262 0.283225 20 8 0 3.284833 -1.656186 -0.460006 21 8 0 2.215429 -1.229269 1.476652 22 17 0 3.494391 1.765814 0.281151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984638 0.2933787 0.2622447 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 805.9271266309 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.19D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.005164 0.000021 0.000467 Ang= -0.59 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. Inv3: Mode=1 IEnd= 12084147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1641 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 5.12D-14 for 1317 1298. Error on total polarization charges = 0.03103 SCF Done: E(RB3LYP) = -1034.73683069 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0034 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 0.12284185D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.24D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.76D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.99D-01 1.64D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 6.91D-03 1.26D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.88D-05 9.27D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.66D-08 4.67D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.24D-10 9.37D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.05D-13 4.52D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.75D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005512 0.000003539 0.000000201 2 6 -0.000009515 0.000000373 -0.000008328 3 6 -0.000001932 -0.000004236 -0.000000016 4 6 -0.000001200 -0.000017747 -0.000010785 5 6 -0.000007857 -0.000035049 0.000017584 6 8 -0.000011497 -0.000002493 -0.000044697 7 6 -0.000009475 0.000010586 -0.000005705 8 6 -0.000006647 0.000017016 0.000002978 9 1 -0.000004366 0.000019439 0.000001327 10 1 -0.000001326 0.000012119 0.000005241 11 1 -0.000002536 -0.000012008 -0.000009215 12 1 -0.000005804 -0.000016346 -0.000000802 13 1 -0.000003213 -0.000001046 -0.000000834 14 1 -0.000011964 0.000005484 0.000001776 15 1 -0.000001933 0.000009808 -0.000000076 16 6 0.000008675 -0.000002426 0.000063687 17 1 -0.000002053 -0.000009457 0.000008645 18 1 0.000020361 -0.000010795 0.000024352 19 6 -0.000025649 0.000007591 0.000017003 20 8 0.000049735 0.000035577 -0.000045986 21 8 0.000015593 0.000050820 -0.000016203 22 17 0.000018116 -0.000060748 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063687 RMS 0.000019758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135519 RMS 0.000029097 Search for a saddle point. Step number 54 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.02321 0.00002 0.00263 0.00726 0.01117 Eigenvalues --- 0.01433 0.01451 0.01594 0.01736 0.01841 Eigenvalues --- 0.01918 0.02133 0.02149 0.02491 0.02763 Eigenvalues --- 0.02785 0.03757 0.04515 0.05483 0.05709 Eigenvalues --- 0.05814 0.06029 0.06998 0.08232 0.08707 Eigenvalues --- 0.10582 0.11057 0.11756 0.11840 0.12313 Eigenvalues --- 0.12569 0.13698 0.14548 0.17705 0.18696 Eigenvalues --- 0.19268 0.19568 0.20489 0.21834 0.22018 Eigenvalues --- 0.29797 0.30169 0.31953 0.32083 0.33100 Eigenvalues --- 0.33339 0.33628 0.34302 0.34437 0.34896 Eigenvalues --- 0.35127 0.35543 0.35955 0.38589 0.42799 Eigenvalues --- 0.43491 0.47211 0.50776 0.52128 0.72270 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61765 -0.54645 -0.24037 0.23481 -0.22229 D42 A32 A34 R14 R15 1 0.21673 -0.16732 -0.15785 -0.13589 -0.12419 RFO step: Lambda0=4.455788195D-08 Lambda=-4.32072946D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02285889 RMS(Int)= 0.00069748 Iteration 2 RMS(Cart)= 0.00072320 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 0.00000 0.00000 0.00003 0.00003 2.85407 R2 2.06483 -0.00000 0.00000 0.00038 0.00038 2.06522 R3 2.07122 -0.00000 0.00000 0.00000 0.00000 2.07123 R4 2.06486 0.00000 0.00000 -0.00038 -0.00038 2.06448 R5 2.64249 0.00002 0.00000 0.00063 0.00063 2.64312 R6 2.64430 -0.00001 0.00000 -0.00061 -0.00061 2.64369 R7 2.62794 0.00002 0.00000 -0.00060 -0.00060 2.62734 R8 2.05400 0.00000 0.00000 0.00006 0.00006 2.05407 R9 2.68402 0.00003 0.00000 0.00064 0.00064 2.68467 R10 2.05068 -0.00000 0.00000 0.00002 0.00002 2.05070 R11 2.47781 0.00001 0.00000 -0.00008 -0.00008 2.47773 R12 2.68321 -0.00000 0.00000 -0.00055 -0.00055 2.68266 R13 4.13622 0.00007 0.00000 -0.00007 -0.00007 4.13616 R14 4.38317 -0.00002 0.00000 -0.00162 -0.00162 4.38155 R15 4.42702 0.00001 0.00000 0.00147 0.00147 4.42849 R16 2.62620 -0.00002 0.00000 0.00059 0.00059 2.62680 R17 2.05127 -0.00000 0.00000 -0.00001 -0.00001 2.05126 R18 2.05399 -0.00000 0.00000 -0.00006 -0.00006 2.05393 R19 2.02713 -0.00000 0.00000 -0.00001 -0.00000 2.02713 R20 2.02992 -0.00002 0.00000 -0.00002 -0.00002 2.02990 R21 2.87582 0.00001 0.00000 -0.00004 -0.00004 2.87578 R22 4.26201 -0.00002 0.00000 0.00024 0.00024 4.26225 R23 2.37605 -0.00006 0.00000 -0.00005 -0.00005 2.37601 R24 2.37632 0.00004 0.00000 0.00000 0.00000 2.37632 A1 1.94465 0.00000 0.00000 0.00131 0.00131 1.94596 A2 1.95347 0.00000 0.00000 0.00001 0.00001 1.95348 A3 1.94444 -0.00000 0.00000 -0.00128 -0.00128 1.94316 A4 1.86794 0.00000 0.00000 -0.00086 -0.00086 1.86708 A5 1.88123 -0.00000 0.00000 -0.00005 -0.00005 1.88118 A6 1.86789 -0.00000 0.00000 0.00087 0.00087 1.86876 A7 2.12208 0.00002 0.00000 -0.00077 -0.00077 2.12131 A8 2.12202 -0.00002 0.00000 0.00081 0.00081 2.12283 A9 2.03881 -0.00000 0.00000 -0.00004 -0.00004 2.03877 A10 2.13001 0.00001 0.00000 -0.00007 -0.00007 2.12994 A11 2.07893 -0.00000 0.00000 0.00016 0.00016 2.07909 A12 2.07424 -0.00000 0.00000 -0.00009 -0.00009 2.07415 A13 2.12472 -0.00001 0.00000 0.00010 0.00010 2.12481 A14 2.08922 -0.00001 0.00000 -0.00002 -0.00002 2.08920 A15 2.06922 0.00002 0.00000 -0.00007 -0.00007 2.06915 A16 2.14364 0.00011 0.00000 -0.00015 -0.00015 2.14348 A17 2.01749 -0.00001 0.00000 -0.00006 -0.00006 2.01744 A18 2.12203 -0.00010 0.00000 0.00021 0.00021 2.12224 A19 1.99746 0.00003 0.00000 0.00249 0.00249 1.99995 A20 2.17736 0.00008 0.00000 0.00575 0.00574 2.18310 A21 1.52364 0.00003 0.00000 0.00256 0.00257 1.52621 A22 0.81567 -0.00000 0.00000 0.00003 0.00003 0.81570 A23 2.12630 0.00002 0.00000 -0.00005 -0.00005 2.12626 A24 2.06202 -0.00002 0.00000 0.00009 0.00009 2.06211 A25 2.09484 -0.00000 0.00000 -0.00004 -0.00004 2.09480 A26 2.12892 -0.00000 0.00000 0.00012 0.00012 2.12904 A27 2.07912 0.00000 0.00000 -0.00013 -0.00013 2.07899 A28 2.07512 -0.00000 0.00000 0.00001 0.00001 2.07514 A29 1.57835 0.00008 0.00000 0.00045 0.00045 1.57879 A30 2.07586 0.00001 0.00000 0.00010 0.00010 2.07596 A31 2.09014 0.00003 0.00000 0.00025 0.00025 2.09039 A32 1.59386 -0.00002 0.00000 -0.00007 -0.00007 1.59379 A33 2.09200 -0.00003 0.00000 -0.00024 -0.00024 2.09176 A34 1.59602 0.00002 0.00000 -0.00003 -0.00003 1.59599 A35 1.73063 -0.00001 0.00000 -0.00033 -0.00033 1.73030 A36 2.03006 -0.00003 0.00000 0.00012 0.00012 2.03018 A37 2.03210 0.00001 0.00000 -0.00020 -0.00020 2.03190 A38 2.22102 0.00002 0.00000 0.00008 0.00008 2.22110 A39 3.30897 0.00007 0.00000 0.00012 0.00012 3.30909 A40 3.12711 -0.00003 0.00000 -0.00093 -0.00093 3.12618 D1 -0.53673 -0.00001 0.00000 -0.06919 -0.06919 -0.60592 D2 2.63093 -0.00001 0.00000 -0.06919 -0.06919 2.56174 D3 1.55414 -0.00000 0.00000 -0.06938 -0.06938 1.48476 D4 -1.56138 -0.00000 0.00000 -0.06938 -0.06938 -1.63076 D5 -2.63838 -0.00000 0.00000 -0.06915 -0.06915 -2.70753 D6 0.52928 -0.00001 0.00000 -0.06915 -0.06915 0.46013 D7 -3.10844 -0.00001 0.00000 -0.00008 -0.00008 -3.10852 D8 0.02907 -0.00000 0.00000 -0.00021 -0.00021 0.02887 D9 0.00827 -0.00000 0.00000 -0.00007 -0.00007 0.00820 D10 -3.13740 0.00000 0.00000 -0.00020 -0.00020 -3.13760 D11 3.11756 0.00001 0.00000 0.00013 0.00013 3.11769 D12 -0.03129 0.00001 0.00000 0.00016 0.00016 -0.03114 D13 0.00084 0.00001 0.00000 0.00015 0.00015 0.00099 D14 3.13518 0.00000 0.00000 0.00017 0.00017 3.13535 D15 -0.00490 -0.00001 0.00000 -0.00014 -0.00014 -0.00504 D16 3.12877 0.00001 0.00000 -0.00009 -0.00009 3.12869 D17 3.14076 -0.00001 0.00000 -0.00002 -0.00002 3.14075 D18 -0.00875 0.00001 0.00000 0.00004 0.00004 -0.00871 D19 3.12687 0.00002 0.00000 -0.00003 -0.00003 3.12683 D20 -0.00733 0.00002 0.00000 0.00027 0.00027 -0.00707 D21 -0.00689 0.00001 0.00000 -0.00008 -0.00008 -0.00698 D22 -3.14109 -0.00000 0.00000 0.00021 0.00021 -3.14088 D23 0.93296 -0.00002 0.00000 -0.00163 -0.00163 0.93133 D24 0.42207 -0.00001 0.00000 -0.00155 -0.00154 0.42053 D25 0.94198 -0.00006 0.00000 -0.00522 -0.00522 0.93676 D26 -2.21646 -0.00001 0.00000 -0.00195 -0.00195 -2.21841 D27 -2.72735 0.00000 0.00000 -0.00186 -0.00186 -2.72921 D28 -2.20744 -0.00005 0.00000 -0.00554 -0.00554 -2.21298 D29 0.01636 -0.00001 0.00000 -0.00020 -0.00020 0.01616 D30 -3.13179 -0.00001 0.00000 -0.00032 -0.00032 -3.13212 D31 -3.11794 -0.00002 0.00000 0.00010 0.00010 -3.11784 D32 0.01709 -0.00002 0.00000 -0.00003 -0.00003 0.01707 D33 2.11364 -0.00014 0.00000 -0.00819 -0.00819 2.10545 D34 -0.01363 -0.00001 0.00000 -0.00001 -0.00001 -0.01364 D35 3.13520 0.00000 0.00000 -0.00003 -0.00003 3.13517 D36 3.13464 -0.00000 0.00000 0.00012 0.00012 3.13476 D37 0.00029 0.00000 0.00000 0.00009 0.00009 0.00038 D38 1.53026 -0.00000 0.00000 -0.00043 -0.00043 1.52984 D39 -1.61446 -0.00002 0.00000 -0.00068 -0.00068 -1.61514 D40 0.09330 -0.00000 0.00000 0.00028 0.00028 0.09358 D41 -3.05141 -0.00002 0.00000 0.00002 0.00002 -3.05139 D42 2.99322 0.00002 0.00000 0.00079 0.00079 2.99401 D43 -0.15149 0.00000 0.00000 0.00053 0.00053 -0.15096 D44 -1.59685 0.00003 0.00000 0.00050 0.00050 -1.59635 D45 1.54162 0.00001 0.00000 0.00025 0.00025 1.54187 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.128068 0.000006 NO RMS Displacement 0.022866 0.000004 NO Predicted change in Energy=-2.202843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059456 0.098438 0.035015 2 6 0 -0.016634 0.039066 1.543549 3 6 0 1.192785 -0.071140 2.237427 4 6 0 1.241779 -0.165460 3.623687 5 6 0 0.062745 -0.149094 4.416088 6 8 0 0.083510 -0.252858 5.722968 7 6 0 -1.156018 -0.021759 3.699376 8 6 0 -1.185404 0.060631 2.312090 9 1 0 -2.145927 0.151122 1.811546 10 1 0 -2.082271 0.004318 4.264740 11 1 0 2.200696 -0.261652 4.122528 12 1 0 2.124309 -0.087627 1.677529 13 1 0 0.802889 0.634391 -0.369299 14 1 0 -0.054301 -0.901295 -0.414234 15 1 0 -0.961637 0.603777 -0.317419 16 6 0 1.388609 1.186841 6.730267 17 1 0 1.883933 0.300085 7.075268 18 1 0 1.590361 1.541857 5.736729 19 6 0 0.201284 1.739290 7.505466 20 8 0 -0.072308 1.165086 8.590047 21 8 0 -0.394181 2.720810 6.992309 22 17 0 3.015463 2.492216 7.588498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510309 0.000000 3 C 2.539190 1.398681 0.000000 4 C 3.826411 2.439756 1.390328 0.000000 5 C 4.389762 2.879790 2.455531 1.420665 0.000000 6 O 5.700584 4.190799 3.662309 2.399209 1.311157 7 C 3.826805 2.439157 2.767058 2.403291 1.419603 8 C 2.540523 1.398980 2.383008 2.768144 2.455335 9 H 2.740839 2.149015 3.373096 3.854949 3.428119 10 H 4.689479 3.416569 3.852491 3.389555 2.155814 11 H 4.684626 3.414399 2.146109 1.085181 2.160945 12 H 2.738851 2.148869 1.086966 2.138328 3.428342 13 H 1.092866 2.164490 2.728519 4.095891 4.905261 14 H 1.096046 2.172236 3.045602 4.304193 4.889940 15 H 1.092477 2.162205 3.409441 4.580293 4.901251 16 C 6.935987 5.494920 4.669740 3.391330 2.982962 17 H 7.306339 5.854930 4.901040 3.541540 3.254186 18 H 6.108592 4.735354 3.873621 2.738866 2.633822 19 C 7.652974 6.203443 5.658000 4.447348 3.623457 20 O 8.621280 7.136116 6.594277 5.306779 4.378041 21 O 7.442635 6.084676 5.737800 4.728058 3.883561 22 Cl 8.499436 7.193954 6.207005 5.092045 5.075357 6 7 8 9 10 6 O 0.000000 7 C 2.384273 0.000000 8 C 3.652740 1.390041 0.000000 9 H 4.520266 2.138624 1.086893 0.000000 10 H 2.623581 1.085478 2.149507 2.458406 0.000000 11 H 2.654047 3.391774 3.853210 4.940056 4.293574 12 H 4.534064 3.853926 3.373255 4.279004 4.939375 13 H 6.198422 4.563109 3.387087 3.699344 5.495039 14 H 6.172901 4.348465 3.104439 3.230569 5.179343 15 H 6.189704 4.069856 2.694327 2.477889 4.755140 16 C 2.188760 4.137890 5.235855 6.144874 4.418619 17 H 2.318618 4.554287 5.671511 6.630892 4.870044 18 H 2.343457 3.760093 4.650490 5.594734 4.244880 19 C 2.675784 4.407934 5.631337 6.360220 4.327477 20 O 3.202341 5.147979 6.470823 7.160733 4.908729 21 O 3.268351 4.352641 5.441235 6.042534 4.203405 22 Cl 4.428542 6.232703 7.169406 8.092826 6.574488 11 12 13 14 15 11 H 0.000000 12 H 2.452374 0.000000 13 H 4.788869 2.541056 0.000000 14 H 5.106502 3.127918 1.759296 0.000000 15 H 5.519280 3.739107 1.765554 1.760078 0.000000 16 C 3.091589 5.262669 7.145075 7.581965 7.452080 17 H 3.022344 5.416982 7.530073 7.828966 7.927252 18 H 2.496157 4.406521 6.223117 6.819696 6.636671 19 C 4.409726 6.403163 7.974625 8.352225 7.989950 20 O 5.211608 7.360524 9.017621 9.238362 8.969333 21 O 4.885091 6.517438 7.744636 8.251790 7.631249 22 Cl 4.501176 6.510707 8.466022 9.218627 9.049147 16 17 18 19 20 16 C 0.000000 17 H 1.072710 0.000000 18 H 1.074177 1.849288 0.000000 19 C 1.521800 2.255590 2.257641 0.000000 20 O 2.365065 2.621004 3.323830 1.257330 0.000000 21 O 2.366446 3.325146 2.627702 1.257494 2.253141 22 Cl 2.255486 2.519762 2.522528 2.914343 3.506950 21 22 21 O 0.000000 22 Cl 3.468915 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 -4.925719 0.736482 0.664172 2 6 0 -3.543947 0.314321 0.224264 3 6 0 -2.648901 1.223524 -0.348930 4 6 0 -1.389009 0.837969 -0.792812 5 6 0 -0.936329 -0.504181 -0.683244 6 8 0 0.240781 -0.894023 -1.109353 7 6 0 -1.849396 -1.412437 -0.086043 8 6 0 -3.109197 -1.010162 0.342084 9 1 0 -3.772579 -1.746910 0.787574 10 1 0 -1.542366 -2.447478 0.026579 11 1 0 -0.729327 1.572765 -1.242826 12 1 0 -2.946695 2.263483 -0.455219 13 1 0 -4.927390 1.757455 1.054001 14 1 0 -5.644830 0.708409 -0.162512 15 1 0 -5.311510 0.079672 1.447289 16 6 0 1.922616 0.270945 -0.331569 17 1 0 2.087207 0.483940 -1.369958 18 1 0 1.164476 0.817916 0.197491 19 6 0 2.521805 -0.983934 0.286592 20 8 0 3.279420 -1.662431 -0.452691 21 8 0 2.207375 -1.224650 1.480108 22 17 0 3.502992 1.760259 0.277999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002160 0.2931676 0.2621496 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 805.8924462678 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.19D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000787 0.000096 0.000490 Ang= -0.11 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. Inv3: Mode=1 IEnd= 12072108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1616 1278. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-14 for 1391 1359. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682671 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0034 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 0.13017208D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.11D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.74D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.04D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.97D-05 9.43D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.89D-08 4.74D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.29D-10 9.52D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.10D-13 4.47D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005190 -0.000004826 0.000001071 2 6 -0.000006276 -0.000029574 -0.000008881 3 6 -0.000001052 -0.000000071 0.000001249 4 6 -0.000005539 -0.000000942 0.000001898 5 6 0.000000962 -0.000005659 0.000017557 6 8 -0.000032120 -0.000009349 -0.000024173 7 6 -0.000010479 0.000018662 -0.000003692 8 6 -0.000005389 0.000017301 0.000003339 9 1 -0.000004153 0.000012421 0.000000617 10 1 -0.000006195 0.000014320 0.000003455 11 1 -0.000003573 -0.000015413 -0.000005334 12 1 -0.000006986 -0.000021147 -0.000001681 13 1 -0.000000309 0.000007538 -0.000006561 14 1 -0.000013502 0.000017019 0.000014682 15 1 -0.000002137 0.000020350 -0.000005782 16 6 0.000014639 -0.000004829 0.000016359 17 1 -0.000000294 -0.000000834 0.000004869 18 1 0.000015197 -0.000012526 0.000006183 19 6 -0.000002194 -0.000009723 -0.000005948 20 8 0.000033330 0.000016399 -0.000010709 21 8 0.000008163 0.000037518 -0.000004683 22 17 0.000033098 -0.000046635 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046635 RMS 0.000014445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045627 RMS 0.000013325 Search for a saddle point. Step number 55 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 Eigenvalues --- -0.02325 0.00003 0.00263 0.00732 0.01070 Eigenvalues --- 0.01430 0.01449 0.01580 0.01734 0.01833 Eigenvalues --- 0.01906 0.02121 0.02150 0.02479 0.02763 Eigenvalues --- 0.02782 0.03662 0.04525 0.05435 0.05710 Eigenvalues --- 0.05815 0.06037 0.06913 0.08230 0.08719 Eigenvalues --- 0.10588 0.11059 0.11755 0.11843 0.12290 Eigenvalues --- 0.12570 0.13708 0.14549 0.17701 0.18683 Eigenvalues --- 0.19269 0.19568 0.20485 0.21786 0.21976 Eigenvalues --- 0.29794 0.30156 0.31957 0.32084 0.33089 Eigenvalues --- 0.33350 0.33656 0.34303 0.34435 0.34896 Eigenvalues --- 0.35125 0.35542 0.35958 0.38586 0.42806 Eigenvalues --- 0.43482 0.47212 0.50766 0.52135 0.72262 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61643 -0.54785 -0.24014 0.23443 -0.22241 D42 A32 A34 R14 R15 1 0.21669 -0.16674 -0.15749 -0.13627 -0.12413 RFO step: Lambda0=8.188765952D-09 Lambda=-9.74776084D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757258 RMS(Int)= 0.00006914 Iteration 2 RMS(Cart)= 0.00007170 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85407 -0.00000 0.00000 0.00001 0.00001 2.85408 R2 2.06522 0.00001 0.00000 0.00015 0.00015 2.06537 R3 2.07123 -0.00002 0.00000 -0.00009 -0.00009 2.07114 R4 2.06448 0.00001 0.00000 -0.00008 -0.00008 2.06441 R5 2.64312 0.00001 0.00000 0.00017 0.00017 2.64329 R6 2.64369 0.00000 0.00000 -0.00016 -0.00016 2.64352 R7 2.62734 0.00001 0.00000 -0.00017 -0.00017 2.62717 R8 2.05407 0.00000 0.00000 0.00002 0.00002 2.05409 R9 2.68467 0.00001 0.00000 0.00020 0.00020 2.68487 R10 2.05070 0.00000 0.00000 -0.00001 -0.00001 2.05069 R11 2.47773 -0.00001 0.00000 -0.00005 -0.00005 2.47767 R12 2.68266 0.00000 0.00000 -0.00011 -0.00011 2.68255 R13 4.13616 0.00004 0.00000 0.00020 0.00020 4.13636 R14 4.38155 -0.00001 0.00000 -0.00028 -0.00028 4.38127 R15 4.42849 0.00001 0.00000 0.00084 0.00084 4.42934 R16 2.62680 -0.00000 0.00000 0.00017 0.00017 2.62696 R17 2.05126 0.00000 0.00000 0.00001 0.00001 2.05127 R18 2.05393 -0.00000 0.00000 -0.00002 -0.00002 2.05391 R19 2.02713 -0.00001 0.00000 -0.00003 -0.00003 2.02710 R20 2.02990 -0.00001 0.00000 -0.00001 -0.00001 2.02989 R21 2.87578 0.00000 0.00000 0.00003 0.00003 2.87581 R22 4.26225 -0.00000 0.00000 0.00021 0.00021 4.26246 R23 2.37601 -0.00002 0.00000 -0.00001 -0.00001 2.37600 R24 2.37632 0.00003 0.00000 0.00002 0.00002 2.37634 A1 1.94596 0.00001 0.00000 0.00038 0.00038 1.94634 A2 1.95348 -0.00001 0.00000 -0.00000 -0.00000 1.95348 A3 1.94316 0.00001 0.00000 -0.00034 -0.00034 1.94283 A4 1.86708 0.00000 0.00000 -0.00018 -0.00018 1.86690 A5 1.88118 -0.00001 0.00000 -0.00020 -0.00020 1.88099 A6 1.86876 0.00000 0.00000 0.00033 0.00033 1.86909 A7 2.12131 0.00001 0.00000 -0.00021 -0.00021 2.12110 A8 2.12283 -0.00000 0.00000 0.00027 0.00027 2.12310 A9 2.03877 -0.00000 0.00000 -0.00004 -0.00004 2.03872 A10 2.12994 0.00000 0.00000 0.00001 0.00001 2.12995 A11 2.07909 -0.00000 0.00000 0.00004 0.00004 2.07913 A12 2.07415 0.00000 0.00000 -0.00005 -0.00005 2.07410 A13 2.12481 -0.00000 0.00000 0.00003 0.00003 2.12485 A14 2.08920 -0.00001 0.00000 -0.00012 -0.00012 2.08908 A15 2.06915 0.00001 0.00000 0.00008 0.00008 2.06923 A16 2.14348 0.00002 0.00000 0.00006 0.00006 2.14355 A17 2.01744 -0.00000 0.00000 -0.00005 -0.00005 2.01739 A18 2.12224 -0.00002 0.00000 -0.00002 -0.00002 2.12222 A19 1.99995 -0.00001 0.00000 0.00093 0.00093 2.00088 A20 2.18310 0.00001 0.00000 0.00127 0.00127 2.18438 A21 1.52621 -0.00000 0.00000 0.00101 0.00101 1.52722 A22 0.81570 -0.00000 0.00000 -0.00006 -0.00006 0.81564 A23 2.12626 0.00000 0.00000 -0.00001 -0.00001 2.12625 A24 2.06211 -0.00000 0.00000 0.00003 0.00003 2.06215 A25 2.09480 0.00000 0.00000 -0.00002 -0.00002 2.09477 A26 2.12904 0.00000 0.00000 0.00006 0.00006 2.12910 A27 2.07899 -0.00000 0.00000 -0.00005 -0.00005 2.07894 A28 2.07514 -0.00000 0.00000 -0.00002 -0.00002 2.07512 A29 1.57879 0.00004 0.00000 0.00004 0.00004 1.57884 A30 2.07596 0.00001 0.00000 0.00005 0.00005 2.07601 A31 2.09039 0.00000 0.00000 0.00004 0.00004 2.09043 A32 1.59379 -0.00002 0.00000 -0.00023 -0.00023 1.59357 A33 2.09176 -0.00001 0.00000 -0.00005 -0.00005 2.09171 A34 1.59599 0.00001 0.00000 -0.00001 -0.00001 1.59599 A35 1.73030 0.00001 0.00000 0.00008 0.00008 1.73037 A36 2.03018 -0.00003 0.00000 -0.00001 -0.00001 2.03017 A37 2.03190 0.00002 0.00000 -0.00001 -0.00001 2.03189 A38 2.22110 0.00001 0.00000 0.00002 0.00002 2.22112 A39 3.30909 0.00005 0.00000 0.00012 0.00012 3.30921 A40 3.12618 -0.00002 0.00000 -0.00046 -0.00046 3.12572 D1 -0.60592 -0.00000 0.00000 -0.02001 -0.02001 -0.62593 D2 2.56174 -0.00001 0.00000 -0.02077 -0.02077 2.54097 D3 1.48476 0.00000 0.00000 -0.01998 -0.01998 1.46478 D4 -1.63076 -0.00001 0.00000 -0.02073 -0.02073 -1.65150 D5 -2.70753 0.00000 0.00000 -0.01979 -0.01979 -2.72731 D6 0.46013 -0.00000 0.00000 -0.02054 -0.02054 0.43959 D7 -3.10852 -0.00001 0.00000 -0.00094 -0.00094 -3.10946 D8 0.02887 -0.00001 0.00000 -0.00109 -0.00108 0.02778 D9 0.00820 -0.00000 0.00000 -0.00021 -0.00021 0.00799 D10 -3.13760 -0.00000 0.00000 -0.00036 -0.00036 -3.13795 D11 3.11769 0.00002 0.00000 0.00103 0.00103 3.11872 D12 -0.03114 0.00001 0.00000 0.00111 0.00111 -0.03003 D13 0.00099 0.00001 0.00000 0.00031 0.00031 0.00130 D14 3.13535 0.00001 0.00000 0.00039 0.00039 3.13574 D15 -0.00504 -0.00001 0.00000 -0.00014 -0.00014 -0.00518 D16 3.12869 0.00000 0.00000 -0.00028 -0.00028 3.12841 D17 3.14075 -0.00001 0.00000 0.00000 0.00000 3.14075 D18 -0.00871 0.00000 0.00000 -0.00014 -0.00014 -0.00885 D19 3.12683 0.00001 0.00000 0.00008 0.00008 3.12692 D20 -0.00707 0.00001 0.00000 0.00038 0.00038 -0.00668 D21 -0.00698 0.00000 0.00000 0.00022 0.00022 -0.00676 D22 -3.14088 -0.00000 0.00000 0.00052 0.00052 -3.14036 D23 0.93133 -0.00002 0.00000 -0.00392 -0.00392 0.92742 D24 0.42053 -0.00001 0.00000 -0.00411 -0.00411 0.41642 D25 0.93676 -0.00003 0.00000 -0.00437 -0.00437 0.93238 D26 -2.21841 -0.00002 0.00000 -0.00423 -0.00423 -2.22264 D27 -2.72921 -0.00001 0.00000 -0.00442 -0.00442 -2.73363 D28 -2.21298 -0.00003 0.00000 -0.00469 -0.00469 -2.21767 D29 0.01616 -0.00000 0.00000 -0.00028 -0.00028 0.01588 D30 -3.13212 -0.00001 0.00000 -0.00047 -0.00047 -3.13259 D31 -3.11784 -0.00000 0.00000 0.00001 0.00001 -3.11783 D32 0.01707 -0.00001 0.00000 -0.00018 -0.00018 0.01689 D33 2.10545 -0.00004 0.00000 -0.00107 -0.00107 2.10438 D34 -0.01364 -0.00001 0.00000 -0.00006 -0.00006 -0.01370 D35 3.13517 -0.00000 0.00000 -0.00014 -0.00014 3.13503 D36 3.13476 -0.00000 0.00000 0.00013 0.00013 3.13489 D37 0.00038 0.00000 0.00000 0.00005 0.00005 0.00044 D38 1.52984 0.00000 0.00000 0.00012 0.00012 1.52995 D39 -1.61514 -0.00001 0.00000 0.00003 0.00003 -1.61511 D40 0.09358 0.00000 0.00000 0.00037 0.00037 0.09395 D41 -3.05139 -0.00001 0.00000 0.00028 0.00028 -3.05111 D42 2.99401 0.00001 0.00000 0.00055 0.00055 2.99456 D43 -0.15096 -0.00000 0.00000 0.00047 0.00047 -0.15050 D44 -1.59635 0.00002 0.00000 0.00058 0.00058 -1.59576 D45 1.54187 0.00001 0.00000 0.00049 0.00049 1.54236 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.041863 0.000006 NO RMS Displacement 0.007573 0.000004 NO Predicted change in Energy=-4.832592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059138 0.098294 0.034686 2 6 0 -0.017470 0.038631 1.543248 3 6 0 1.191736 -0.070318 2.237877 4 6 0 1.240071 -0.163807 3.624128 5 6 0 0.060560 -0.147669 4.416018 6 8 0 0.080683 -0.250575 5.722947 7 6 0 -1.157880 -0.021940 3.698588 8 6 0 -1.186573 0.059527 2.311144 9 1 0 -2.146909 0.148665 1.810018 10 1 0 -2.084500 0.003465 4.263392 11 1 0 2.198833 -0.259287 4.123392 12 1 0 2.123590 -0.086599 1.678505 13 1 0 0.792242 0.652673 -0.368240 14 1 0 -0.032148 -0.900705 -0.415301 15 1 0 -0.971216 0.584946 -0.318445 16 6 0 1.389809 1.184820 6.731394 17 1 0 1.881054 0.296263 7.077543 18 1 0 1.594626 1.538735 5.738097 19 6 0 0.203452 1.742360 7.504455 20 8 0 -0.073900 1.169996 8.589046 21 8 0 -0.387457 2.725830 6.989746 22 17 0 3.020759 2.483739 7.591939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510316 0.000000 3 C 2.539127 1.398771 0.000000 4 C 3.826322 2.439765 1.390241 0.000000 5 C 4.389863 2.879862 2.455573 1.420773 0.000000 6 O 5.700664 4.190842 3.662328 2.399323 1.311128 7 C 3.826992 2.439199 2.767076 2.403297 1.419546 8 C 2.540644 1.398893 2.382977 2.768105 2.455355 9 H 2.741009 2.148902 3.373064 3.854901 3.428114 10 H 4.689674 3.416582 3.852515 3.389603 2.155787 11 H 4.684423 3.414367 2.145955 1.085176 2.161088 12 H 2.738728 2.148981 1.086975 2.138228 3.428381 13 H 1.092947 2.164825 2.733891 4.099536 4.905612 14 H 1.096000 2.172206 3.037562 4.298668 4.890532 15 H 1.092436 2.161941 3.412112 4.581954 4.900655 16 C 6.937283 5.496458 4.669722 3.390622 2.983856 17 H 7.307898 5.856551 4.902235 3.542400 3.254994 18 H 6.110541 4.737714 3.873360 2.737375 2.635376 19 C 7.653062 6.203828 5.656796 4.445783 3.623681 20 O 8.621243 7.136276 6.593751 5.306219 4.378182 21 O 7.442083 6.084593 5.735203 4.725064 3.883528 22 Cl 8.502246 7.196948 6.207617 5.091549 5.076766 6 7 8 9 10 6 O 0.000000 7 C 2.384186 0.000000 8 C 3.652739 1.390130 0.000000 9 H 4.520240 2.138686 1.086884 0.000000 10 H 2.623519 1.085484 2.149579 2.458459 0.000000 11 H 2.654282 3.391801 3.853162 4.940000 4.293668 12 H 4.534079 3.853954 3.373242 4.278996 4.939410 13 H 6.198769 4.560391 3.383287 3.692891 5.490823 14 H 6.173612 4.354719 3.112594 3.244293 5.188433 15 H 6.188942 4.066903 2.690200 2.470415 4.750868 16 C 2.188867 4.140641 5.238573 6.148328 4.422382 17 H 2.318469 4.555624 5.673177 6.632728 4.871426 18 H 2.343903 3.764517 4.654797 5.600105 4.250620 19 C 2.675936 4.410283 5.633345 6.363228 4.331624 20 O 3.202568 5.149010 6.471726 7.162102 4.910660 21 O 3.268474 4.356089 5.443995 6.047068 4.210015 22 Cl 4.428731 6.236797 7.173928 8.098640 6.579867 11 12 13 14 15 11 H 0.000000 12 H 2.452133 0.000000 13 H 4.794260 2.551113 0.000000 14 H 5.097884 3.113519 1.759209 0.000000 15 H 5.521943 3.743876 1.765460 1.760224 0.000000 16 C 3.088955 5.261809 7.144584 7.579355 7.458855 17 H 3.022686 5.418027 7.533408 7.825329 7.932176 18 H 2.491029 4.404747 6.222241 6.816272 6.646425 19 C 4.406781 6.401071 7.969531 8.352474 7.994824 20 O 5.210588 7.359590 9.013923 9.239470 8.971669 21 O 4.880145 6.513401 7.734962 8.253043 7.637657 22 Cl 4.497841 6.510011 8.466613 9.213609 9.061757 16 17 18 19 20 16 C 0.000000 17 H 1.072695 0.000000 18 H 1.074171 1.849295 0.000000 19 C 1.521813 2.255615 2.257619 0.000000 20 O 2.365065 2.621048 3.323831 1.257324 0.000000 21 O 2.366460 3.325154 2.627636 1.257503 2.253153 22 Cl 2.255598 2.519639 2.522621 2.914535 3.506716 21 22 21 O 0.000000 22 Cl 3.469465 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 -4.926106 0.737873 0.664003 2 6 0 -3.544734 0.314789 0.223699 3 6 0 -2.647762 1.224662 -0.345627 4 6 0 -1.387814 0.838939 -0.788931 5 6 0 -0.936745 -0.504126 -0.682600 6 8 0 0.240473 -0.894125 -1.108177 7 6 0 -1.851801 -1.413068 -0.089635 8 6 0 -3.111811 -1.010516 0.337904 9 1 0 -3.776819 -1.747851 0.779967 10 1 0 -1.546330 -2.448893 0.020045 11 1 0 -0.726841 1.574307 -1.236094 12 1 0 -2.944178 2.265282 -0.449375 13 1 0 -4.923005 1.750150 1.076094 14 1 0 -5.640025 0.733293 -0.167570 15 1 0 -5.321477 0.067109 1.430276 16 6 0 1.923400 0.270414 -0.331810 17 1 0 2.088187 0.481527 -1.370536 18 1 0 1.165979 0.819139 0.196448 19 6 0 2.521255 -0.984082 0.288452 20 8 0 3.278460 -1.664393 -0.449573 21 8 0 2.206318 -1.222626 1.482280 22 17 0 3.505601 1.759163 0.274811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3007940 0.2930637 0.2620340 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 805.8477065752 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000018 0.000031 0.000190 Ang= -0.02 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. Inv3: Mode=1 IEnd= 12072108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1756 1213. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-14 for 1391 1358. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682465 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0034 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 0.13103410D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.74D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.05D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.98D-05 9.45D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.93D-08 4.75D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.29D-10 9.56D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.11D-13 4.41D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006338 0.000003170 0.000000415 2 6 -0.000005860 -0.000000075 -0.000001891 3 6 -0.000004049 -0.000005317 -0.000000117 4 6 -0.000006131 -0.000007810 -0.000000032 5 6 -0.000003373 -0.000001626 0.000007796 6 8 -0.000015533 -0.000002411 -0.000008785 7 6 -0.000006882 0.000012394 -0.000001012 8 6 -0.000004701 0.000013850 0.000001334 9 1 -0.000004137 0.000020090 0.000001468 10 1 -0.000005071 0.000019696 0.000002155 11 1 -0.000005484 -0.000014584 -0.000002441 12 1 -0.000006331 -0.000015207 -0.000001027 13 1 -0.000001014 -0.000002775 -0.000000639 14 1 -0.000013997 0.000004700 0.000001473 15 1 -0.000001426 0.000011924 -0.000000041 16 6 0.000007550 -0.000007240 0.000003539 17 1 0.000000266 -0.000008924 0.000002778 18 1 0.000011054 -0.000010213 0.000001818 19 6 0.000006641 -0.000003434 -0.000002497 20 8 0.000020613 0.000009278 -0.000006518 21 8 0.000021091 0.000016730 -0.000000912 22 17 0.000023113 -0.000032217 0.000003137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032217 RMS 0.000009650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017336 RMS 0.000005085 Search for a saddle point. Step number 56 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 Eigenvalues --- -0.02324 0.00004 0.00266 0.00734 0.01054 Eigenvalues --- 0.01431 0.01448 0.01578 0.01734 0.01834 Eigenvalues --- 0.01906 0.02120 0.02151 0.02476 0.02762 Eigenvalues --- 0.02783 0.03666 0.04530 0.05441 0.05710 Eigenvalues --- 0.05814 0.06049 0.06913 0.08233 0.08725 Eigenvalues --- 0.10597 0.11064 0.11756 0.11844 0.12326 Eigenvalues --- 0.12572 0.13714 0.14551 0.17702 0.18678 Eigenvalues --- 0.19270 0.19568 0.20483 0.21778 0.21967 Eigenvalues --- 0.29791 0.30159 0.31960 0.32091 0.33078 Eigenvalues --- 0.33357 0.33668 0.34303 0.34434 0.34897 Eigenvalues --- 0.35124 0.35540 0.35961 0.38582 0.42808 Eigenvalues --- 0.43483 0.47215 0.50759 0.52142 0.72256 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61572 -0.54827 -0.24030 0.23426 -0.22275 D42 A32 A34 R14 R15 1 0.21671 -0.16658 -0.15744 -0.13649 -0.12445 RFO step: Lambda0=9.300131897D-10 Lambda=-1.45407414D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231287 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85408 -0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06537 0.00000 0.00000 0.00004 0.00004 2.06541 R3 2.07114 -0.00000 0.00000 -0.00001 -0.00001 2.07112 R4 2.06441 0.00000 0.00000 -0.00002 -0.00002 2.06438 R5 2.64329 0.00000 0.00000 0.00004 0.00004 2.64333 R6 2.64352 0.00000 0.00000 -0.00004 -0.00004 2.64348 R7 2.62717 0.00000 0.00000 -0.00004 -0.00004 2.62713 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68487 0.00000 0.00000 0.00006 0.00006 2.68493 R10 2.05069 0.00000 0.00000 -0.00001 -0.00001 2.05068 R11 2.47767 -0.00000 0.00000 -0.00003 -0.00003 2.47765 R12 2.68255 0.00000 0.00000 -0.00001 -0.00001 2.68254 R13 4.13636 0.00001 0.00000 0.00010 0.00010 4.13646 R14 4.38127 -0.00000 0.00000 -0.00011 -0.00011 4.38117 R15 4.42934 0.00000 0.00000 0.00041 0.00041 4.42975 R16 2.62696 -0.00000 0.00000 0.00004 0.00004 2.62701 R17 2.05127 0.00000 0.00000 0.00001 0.00001 2.05127 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02710 -0.00000 0.00000 -0.00001 -0.00001 2.02709 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87581 -0.00001 0.00000 -0.00001 -0.00001 2.87581 R22 4.26246 -0.00000 0.00000 0.00006 0.00006 4.26252 R23 2.37600 -0.00001 0.00000 -0.00001 -0.00001 2.37599 R24 2.37634 0.00001 0.00000 0.00000 0.00000 2.37634 A1 1.94634 0.00000 0.00000 0.00009 0.00009 1.94643 A2 1.95348 -0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94283 0.00000 0.00000 -0.00008 -0.00008 1.94275 A4 1.86690 0.00000 0.00000 -0.00006 -0.00006 1.86684 A5 1.88099 -0.00000 0.00000 -0.00004 -0.00004 1.88095 A6 1.86909 0.00000 0.00000 0.00008 0.00008 1.86917 A7 2.12110 0.00000 0.00000 -0.00006 -0.00006 2.12105 A8 2.12310 -0.00000 0.00000 0.00008 0.00008 2.12317 A9 2.03872 -0.00000 0.00000 -0.00002 -0.00002 2.03871 A10 2.12995 0.00000 0.00000 0.00001 0.00001 2.12996 A11 2.07913 -0.00000 0.00000 0.00001 0.00001 2.07914 A12 2.07410 0.00000 0.00000 -0.00002 -0.00002 2.07408 A13 2.12485 -0.00000 0.00000 0.00001 0.00001 2.12486 A14 2.08908 -0.00000 0.00000 -0.00005 -0.00005 2.08903 A15 2.06923 0.00000 0.00000 0.00004 0.00004 2.06927 A16 2.14355 0.00001 0.00000 0.00005 0.00005 2.14360 A17 2.01739 -0.00000 0.00000 -0.00002 -0.00002 2.01736 A18 2.12222 -0.00001 0.00000 -0.00002 -0.00002 2.12220 A19 2.00088 -0.00000 0.00000 0.00042 0.00042 2.00130 A20 2.18438 0.00001 0.00000 0.00054 0.00054 2.18492 A21 1.52722 -0.00000 0.00000 0.00046 0.00046 1.52768 A22 0.81564 -0.00000 0.00000 -0.00003 -0.00003 0.81562 A23 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06215 -0.00000 0.00000 0.00001 0.00001 2.06215 A25 2.09477 0.00000 0.00000 -0.00001 -0.00001 2.09477 A26 2.12910 0.00000 0.00000 0.00002 0.00002 2.12912 A27 2.07894 -0.00000 0.00000 -0.00001 -0.00001 2.07893 A28 2.07512 -0.00000 0.00000 -0.00001 -0.00001 2.07512 A29 1.57884 0.00002 0.00000 -0.00000 -0.00000 1.57884 A30 2.07601 0.00001 0.00000 0.00003 0.00003 2.07604 A31 2.09043 0.00000 0.00000 0.00002 0.00002 2.09044 A32 1.59357 -0.00001 0.00000 -0.00008 -0.00008 1.59348 A33 2.09171 -0.00001 0.00000 -0.00003 -0.00003 2.09168 A34 1.59599 0.00001 0.00000 0.00003 0.00003 1.59602 A35 1.73037 -0.00000 0.00000 -0.00002 -0.00002 1.73036 A36 2.03017 -0.00001 0.00000 0.00000 0.00000 2.03017 A37 2.03189 0.00001 0.00000 -0.00001 -0.00001 2.03188 A38 2.22112 0.00001 0.00000 0.00001 0.00001 2.22113 A39 3.30921 0.00001 0.00000 -0.00002 -0.00002 3.30919 A40 3.12572 -0.00001 0.00000 -0.00022 -0.00022 3.12550 D1 -0.62593 -0.00000 0.00000 -0.00510 -0.00510 -0.63103 D2 2.54097 -0.00000 0.00000 -0.00523 -0.00523 2.53575 D3 1.46478 -0.00000 0.00000 -0.00511 -0.00511 1.45968 D4 -1.65150 -0.00000 0.00000 -0.00524 -0.00524 -1.65674 D5 -2.72731 0.00000 0.00000 -0.00506 -0.00506 -2.73237 D6 0.43959 -0.00000 0.00000 -0.00519 -0.00519 0.43440 D7 -3.10946 -0.00000 0.00000 -0.00015 -0.00015 -3.10961 D8 0.02778 -0.00000 0.00000 -0.00019 -0.00019 0.02759 D9 0.00799 0.00000 0.00000 -0.00002 -0.00002 0.00796 D10 -3.13795 0.00000 0.00000 -0.00007 -0.00007 -3.13802 D11 3.11872 0.00000 0.00000 0.00019 0.00019 3.11891 D12 -0.03003 0.00000 0.00000 0.00021 0.00021 -0.02981 D13 0.00130 0.00000 0.00000 0.00007 0.00007 0.00137 D14 3.13574 0.00000 0.00000 0.00009 0.00009 3.13583 D15 -0.00518 -0.00000 0.00000 -0.00007 -0.00007 -0.00525 D16 3.12841 0.00000 0.00000 -0.00009 -0.00009 3.12832 D17 3.14075 -0.00000 0.00000 -0.00003 -0.00003 3.14072 D18 -0.00885 0.00000 0.00000 -0.00004 -0.00004 -0.00889 D19 3.12692 0.00000 0.00000 0.00002 0.00002 3.12694 D20 -0.00668 0.00000 0.00000 0.00012 0.00012 -0.00657 D21 -0.00676 -0.00000 0.00000 0.00004 0.00004 -0.00672 D22 -3.14036 -0.00000 0.00000 0.00013 0.00013 -3.14023 D23 0.92742 -0.00001 0.00000 -0.00178 -0.00178 0.92564 D24 0.41642 -0.00000 0.00000 -0.00187 -0.00187 0.41455 D25 0.93238 -0.00001 0.00000 -0.00195 -0.00195 0.93043 D26 -2.22264 -0.00001 0.00000 -0.00188 -0.00188 -2.22452 D27 -2.73363 -0.00000 0.00000 -0.00197 -0.00197 -2.73561 D28 -2.21767 -0.00001 0.00000 -0.00205 -0.00205 -2.21972 D29 0.01588 -0.00000 0.00000 -0.00007 -0.00007 0.01581 D30 -3.13259 -0.00000 0.00000 -0.00011 -0.00011 -3.13269 D31 -3.11783 -0.00000 0.00000 0.00002 0.00002 -3.11781 D32 0.01689 -0.00000 0.00000 -0.00001 -0.00001 0.01688 D33 2.10438 -0.00002 0.00000 -0.00042 -0.00042 2.10396 D34 -0.01370 -0.00000 0.00000 -0.00002 -0.00002 -0.01372 D35 3.13503 -0.00000 0.00000 -0.00004 -0.00004 3.13499 D36 3.13489 -0.00000 0.00000 0.00001 0.00001 3.13490 D37 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52995 0.00000 0.00000 0.00002 0.00002 1.52998 D39 -1.61511 -0.00001 0.00000 -0.00003 -0.00003 -1.61514 D40 0.09395 -0.00000 0.00000 0.00014 0.00014 0.09410 D41 -3.05111 -0.00001 0.00000 0.00009 0.00009 -3.05102 D42 2.99456 0.00000 0.00000 0.00022 0.00022 2.99479 D43 -0.15050 -0.00000 0.00000 0.00017 0.00017 -0.15033 D44 -1.59576 0.00001 0.00000 0.00025 0.00025 -1.59552 D45 1.54236 0.00000 0.00000 0.00019 0.00019 1.54255 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.011382 0.000006 NO RMS Displacement 0.002313 0.000004 NO Predicted change in Energy=-7.223866D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059088 0.098071 0.034499 2 6 0 -0.017789 0.038546 1.543078 3 6 0 1.191359 -0.069548 2.237986 4 6 0 1.239482 -0.162733 3.624243 5 6 0 0.059798 -0.147054 4.415938 6 8 0 0.079682 -0.249659 5.722880 7 6 0 -1.158567 -0.022255 3.698231 8 6 0 -1.187029 0.058868 2.310741 9 1 0 -2.147323 0.147252 1.809406 10 1 0 -2.085327 0.002673 4.262833 11 1 0 2.198224 -0.257623 4.123653 12 1 0 2.123342 -0.085428 1.678811 13 1 0 0.789259 0.657364 -0.368086 14 1 0 -0.026124 -0.900718 -0.415538 15 1 0 -0.973783 0.579527 -0.318945 16 6 0 1.390299 1.184043 6.731919 17 1 0 1.879967 0.294775 7.078463 18 1 0 1.596339 1.537633 5.738762 19 6 0 0.204269 1.743452 7.504126 20 8 0 -0.074588 1.171708 8.588653 21 8 0 -0.384847 2.727713 6.988869 22 17 0 3.022672 2.480435 7.593651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510318 0.000000 3 C 2.539107 1.398792 0.000000 4 C 3.826299 2.439772 1.390219 0.000000 5 C 4.389900 2.879894 2.455588 1.420803 0.000000 6 O 5.700688 4.190860 3.662343 2.399368 1.311115 7 C 3.827044 2.439212 2.767076 2.403299 1.419539 8 C 2.540681 1.398871 2.382963 2.768095 2.455369 9 H 2.741065 2.148875 3.373053 3.854890 3.428120 10 H 4.689729 3.416587 3.852519 3.389618 2.155788 11 H 4.684352 3.414351 2.145901 1.085173 2.161139 12 H 2.738693 2.149008 1.086978 2.138198 3.428392 13 H 1.092967 2.164905 2.735269 4.100482 4.905720 14 H 1.095992 2.172202 3.035506 4.297233 4.890659 15 H 1.092424 2.161878 3.412775 4.582382 4.900543 16 C 6.937975 5.497176 4.669744 3.390310 2.984262 17 H 7.308629 5.857270 4.902768 3.542763 3.255345 18 H 6.111578 4.738821 3.873303 2.736746 2.636094 19 C 7.653232 6.204039 5.656284 4.445075 3.623781 20 O 8.621281 7.136344 6.593506 5.305928 4.378212 21 O 7.442069 6.084652 5.734108 4.723752 3.883551 22 Cl 8.503745 7.198379 6.208001 5.091395 5.077419 6 7 8 9 10 6 O 0.000000 7 C 2.384151 0.000000 8 C 3.652731 1.390152 0.000000 9 H 4.520218 2.138699 1.086882 0.000000 10 H 2.623485 1.085487 2.149596 2.458465 0.000000 11 H 2.654394 3.391818 3.853149 4.939984 4.293709 12 H 4.534094 3.853956 3.373235 4.278993 4.939416 13 H 6.198876 4.559698 3.382311 3.691233 5.489743 14 H 6.173755 4.356285 3.114658 3.247784 5.190721 15 H 6.188779 4.066201 2.689202 2.468590 4.749840 16 C 2.188921 4.141876 5.239796 6.149865 4.424025 17 H 2.318413 4.556223 5.673913 6.633535 4.872028 18 H 2.344123 3.766500 4.656738 5.602500 4.253132 19 C 2.675976 4.411335 5.634251 6.364564 4.333422 20 O 3.202614 5.149445 6.472103 7.162676 4.911459 21 O 3.268526 4.357667 5.445284 6.049127 4.212926 22 Cl 4.428813 6.238631 7.175982 8.101240 6.582196 11 12 13 14 15 11 H 0.000000 12 H 2.452042 0.000000 13 H 4.795634 2.553686 0.000000 14 H 5.095640 3.109855 1.759182 0.000000 15 H 5.522601 3.745048 1.765443 1.760259 0.000000 16 C 3.087749 5.261445 7.144839 7.578827 7.461167 17 H 3.022802 5.418489 7.534734 7.824477 7.933891 18 H 2.488732 4.404005 6.222527 6.815669 6.649760 19 C 4.405423 6.400151 7.968282 8.352591 7.996435 20 O 5.210075 7.359158 9.012988 9.239737 8.972432 21 O 4.877904 6.511643 7.732377 8.253450 7.639744 22 Cl 4.496395 6.509822 8.467643 9.212733 9.066106 16 17 18 19 20 16 C 0.000000 17 H 1.072690 0.000000 18 H 1.074170 1.849308 0.000000 19 C 1.521811 2.255618 2.257594 0.000000 20 O 2.365059 2.621062 3.323820 1.257319 0.000000 21 O 2.366450 3.325146 2.627576 1.257505 2.253158 22 Cl 2.255628 2.519584 2.522680 2.914541 3.506538 21 22 21 O 0.000000 22 Cl 3.469596 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 -4.926437 0.738372 0.663703 2 6 0 -3.545110 0.315022 0.223510 3 6 0 -2.647285 1.225201 -0.344033 4 6 0 -1.387293 0.839422 -0.787095 5 6 0 -0.936947 -0.504035 -0.682260 6 8 0 0.240310 -0.894112 -1.107616 7 6 0 -1.852877 -1.413298 -0.091156 8 6 0 -3.112968 -1.010652 0.336125 9 1 0 -3.778668 -1.748252 0.776696 10 1 0 -1.548057 -2.449450 0.017260 11 1 0 -0.725731 1.575073 -1.232913 12 1 0 -2.943081 2.266119 -0.446579 13 1 0 -4.922080 1.748118 1.081998 14 1 0 -5.638727 0.740410 -0.169265 15 1 0 -5.324646 0.063777 1.425110 16 6 0 1.923752 0.270224 -0.331909 17 1 0 2.088578 0.480545 -1.370784 18 1 0 1.166681 0.819703 0.196066 19 6 0 2.521025 -0.984129 0.289196 20 8 0 3.277983 -1.665237 -0.448339 21 8 0 2.205945 -1.221726 1.483177 22 17 0 3.506863 1.758575 0.273421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011487 0.2930095 0.2619775 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 805.8288073664 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000011 0.000084 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12084147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1698 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 8.89D-15 for 1332 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682378 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0034 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 0.13113085D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.46D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.94D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.59D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.11D-13 4.39D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005832 0.000003613 0.000000275 2 6 -0.000005862 0.000002834 -0.000000431 3 6 -0.000005154 -0.000006568 -0.000000363 4 6 -0.000005948 -0.000008011 -0.000000480 5 6 -0.000004680 0.000001030 0.000003105 6 8 -0.000008944 0.000000449 -0.000003059 7 6 -0.000005354 0.000012570 0.000000324 8 6 -0.000004630 0.000013435 0.000000955 9 1 -0.000004145 0.000021269 0.000001517 10 1 -0.000004393 0.000020717 0.000001719 11 1 -0.000006014 -0.000015401 -0.000001579 12 1 -0.000006278 -0.000015080 -0.000001063 13 1 -0.000001205 -0.000003584 -0.000000319 14 1 -0.000014475 0.000003486 0.000000292 15 1 -0.000001745 0.000011427 0.000000774 16 6 0.000007287 -0.000008542 0.000000797 17 1 0.000000262 -0.000011645 0.000000430 18 1 0.000010458 -0.000010517 0.000000082 19 6 0.000010673 -0.000000683 -0.000000604 20 8 0.000013326 0.000005757 -0.000002508 21 8 0.000021999 0.000010203 -0.000000052 22 17 0.000020654 -0.000026760 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026760 RMS 0.000008837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006775 RMS 0.000001966 Search for a saddle point. Step number 57 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00735 0.01037 Eigenvalues --- 0.01430 0.01448 0.01576 0.01734 0.01834 Eigenvalues --- 0.01906 0.02120 0.02151 0.02475 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05443 0.05710 Eigenvalues --- 0.05814 0.06054 0.06912 0.08231 0.08727 Eigenvalues --- 0.10601 0.11066 0.11757 0.11844 0.12342 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18673 Eigenvalues --- 0.19270 0.19569 0.20483 0.21771 0.21963 Eigenvalues --- 0.29790 0.30156 0.31961 0.32093 0.33075 Eigenvalues --- 0.33359 0.33671 0.34303 0.34434 0.34897 Eigenvalues --- 0.35124 0.35540 0.35961 0.38579 0.42808 Eigenvalues --- 0.43483 0.47216 0.50756 0.52145 0.72254 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61539 -0.54844 -0.24039 0.23417 -0.22292 D42 A32 A34 R14 R15 1 0.21670 -0.16651 -0.15740 -0.13662 -0.12458 RFO step: Lambda0=1.196100736D-10 Lambda=-2.30304239D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112614 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06541 0.00000 0.00000 0.00002 0.00002 2.06543 R3 2.07112 -0.00000 0.00000 -0.00001 -0.00001 2.07112 R4 2.06438 0.00000 0.00000 -0.00001 -0.00001 2.06437 R5 2.64333 0.00000 0.00000 0.00002 0.00002 2.64336 R6 2.64348 -0.00000 0.00000 -0.00002 -0.00002 2.64346 R7 2.62713 0.00000 0.00000 -0.00002 -0.00002 2.62711 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68493 0.00000 0.00000 0.00003 0.00003 2.68496 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47765 -0.00000 0.00000 -0.00001 -0.00001 2.47764 R12 2.68254 0.00000 0.00000 -0.00001 -0.00001 2.68253 R13 4.13646 0.00001 0.00000 0.00004 0.00004 4.13650 R14 4.38117 -0.00000 0.00000 -0.00004 -0.00004 4.38112 R15 4.42975 0.00000 0.00000 0.00015 0.00015 4.42990 R16 2.62701 -0.00000 0.00000 0.00002 0.00002 2.62703 R17 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02709 -0.00000 0.00000 -0.00000 -0.00000 2.02709 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87581 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26252 -0.00000 0.00000 0.00001 0.00001 4.26253 R23 2.37599 -0.00000 0.00000 -0.00000 -0.00000 2.37599 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94643 0.00000 0.00000 0.00005 0.00005 1.94648 A2 1.95348 0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94275 -0.00000 0.00000 -0.00005 -0.00005 1.94270 A4 1.86684 -0.00000 0.00000 -0.00003 -0.00003 1.86681 A5 1.88095 -0.00000 0.00000 -0.00002 -0.00002 1.88094 A6 1.86917 0.00000 0.00000 0.00004 0.00004 1.86921 A7 2.12105 0.00000 0.00000 -0.00003 -0.00003 2.12102 A8 2.12317 -0.00000 0.00000 0.00004 0.00004 2.12321 A9 2.03871 -0.00000 0.00000 -0.00001 -0.00001 2.03870 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07914 -0.00000 0.00000 0.00001 0.00001 2.07914 A12 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07407 A13 2.12486 -0.00000 0.00000 0.00001 0.00001 2.12487 A14 2.08903 -0.00000 0.00000 -0.00002 -0.00002 2.08901 A15 2.06927 0.00000 0.00000 0.00001 0.00001 2.06928 A16 2.14360 0.00000 0.00000 0.00001 0.00001 2.14361 A17 2.01736 -0.00000 0.00000 -0.00001 -0.00001 2.01736 A18 2.12220 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00130 -0.00000 0.00000 0.00015 0.00015 2.00146 A20 2.18492 0.00000 0.00000 0.00020 0.00020 2.18511 A21 1.52768 -0.00000 0.00000 0.00017 0.00017 1.52785 A22 0.81562 0.00000 0.00000 -0.00001 -0.00001 0.81561 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06215 -0.00000 0.00000 0.00001 0.00001 2.06216 A25 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12912 0.00000 0.00000 0.00001 0.00001 2.12912 A27 2.07893 -0.00000 0.00000 -0.00001 -0.00001 2.07893 A28 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57884 0.00001 0.00000 -0.00000 -0.00000 1.57883 A30 2.07604 0.00000 0.00000 0.00001 0.00001 2.07606 A31 2.09044 0.00000 0.00000 0.00001 0.00001 2.09045 A32 1.59348 -0.00000 0.00000 -0.00003 -0.00003 1.59346 A33 2.09168 -0.00000 0.00000 -0.00002 -0.00002 2.09166 A34 1.59602 0.00000 0.00000 0.00002 0.00002 1.59604 A35 1.73036 -0.00000 0.00000 -0.00001 -0.00001 1.73035 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03188 0.00000 0.00000 -0.00001 -0.00001 2.03187 A38 2.22113 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30919 0.00001 0.00000 -0.00001 -0.00001 3.30918 A40 3.12550 -0.00000 0.00000 -0.00008 -0.00008 3.12541 D1 -0.63103 -0.00000 0.00000 -0.00291 -0.00291 -0.63394 D2 2.53575 -0.00000 0.00000 -0.00297 -0.00297 2.53278 D3 1.45968 -0.00000 0.00000 -0.00292 -0.00292 1.45676 D4 -1.65674 -0.00000 0.00000 -0.00298 -0.00298 -1.65971 D5 -2.73237 -0.00000 0.00000 -0.00290 -0.00290 -2.73527 D6 0.43440 -0.00000 0.00000 -0.00295 -0.00295 0.43145 D7 -3.10961 0.00000 0.00000 -0.00006 -0.00006 -3.10967 D8 0.02759 0.00000 0.00000 -0.00008 -0.00008 0.02751 D9 0.00796 0.00000 0.00000 -0.00001 -0.00001 0.00796 D10 -3.13802 0.00000 0.00000 -0.00003 -0.00003 -3.13805 D11 3.11891 0.00000 0.00000 0.00008 0.00008 3.11899 D12 -0.02981 0.00000 0.00000 0.00009 0.00009 -0.02973 D13 0.00137 0.00000 0.00000 0.00003 0.00003 0.00140 D14 3.13583 0.00000 0.00000 0.00003 0.00003 3.13586 D15 -0.00525 -0.00000 0.00000 -0.00003 -0.00003 -0.00528 D16 3.12832 0.00000 0.00000 -0.00004 -0.00004 3.12828 D17 3.14072 -0.00000 0.00000 -0.00001 -0.00001 3.14072 D18 -0.00889 0.00000 0.00000 -0.00002 -0.00002 -0.00891 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00657 0.00000 0.00000 0.00004 0.00004 -0.00653 D21 -0.00672 -0.00000 0.00000 0.00001 0.00001 -0.00671 D22 -3.14023 -0.00000 0.00000 0.00005 0.00005 -3.14018 D23 0.92564 -0.00000 0.00000 -0.00064 -0.00064 0.92499 D24 0.41455 -0.00000 0.00000 -0.00068 -0.00068 0.41387 D25 0.93043 -0.00001 0.00000 -0.00070 -0.00070 0.92973 D26 -2.22452 -0.00000 0.00000 -0.00068 -0.00068 -2.22520 D27 -2.73561 -0.00000 0.00000 -0.00072 -0.00072 -2.73633 D28 -2.21972 -0.00000 0.00000 -0.00074 -0.00074 -2.22047 D29 0.01581 0.00000 0.00000 -0.00002 -0.00002 0.01579 D30 -3.13269 -0.00000 0.00000 -0.00004 -0.00004 -3.13273 D31 -3.11781 -0.00000 0.00000 0.00002 0.00002 -3.11779 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10396 -0.00001 0.00000 -0.00015 -0.00015 2.10381 D34 -0.01372 -0.00000 0.00000 -0.00001 -0.00001 -0.01374 D35 3.13499 -0.00000 0.00000 -0.00002 -0.00002 3.13497 D36 3.13490 -0.00000 0.00000 0.00001 0.00001 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52998 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61514 -0.00000 0.00000 -0.00002 -0.00002 -1.61516 D40 0.09410 -0.00000 0.00000 0.00005 0.00005 0.09414 D41 -3.05102 -0.00000 0.00000 0.00003 0.00003 -3.05099 D42 2.99479 0.00000 0.00000 0.00007 0.00007 2.99485 D43 -0.15033 -0.00000 0.00000 0.00005 0.00005 -0.15028 D44 -1.59552 0.00000 0.00000 0.00008 0.00008 -1.59544 D45 1.54255 0.00000 0.00000 0.00006 0.00006 1.54261 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.006119 0.000006 NO RMS Displacement 0.001126 0.000004 NO Predicted change in Energy=-1.145541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059049 0.097978 0.034430 2 6 0 -0.017920 0.038513 1.543017 3 6 0 1.191197 -0.069340 2.238041 4 6 0 1.239220 -0.162397 3.624297 5 6 0 0.059462 -0.146797 4.415912 6 8 0 0.079249 -0.249286 5.722860 7 6 0 -1.158856 -0.022264 3.698094 8 6 0 -1.187212 0.058713 2.310580 9 1 0 -2.147479 0.146876 1.809156 10 1 0 -2.085673 0.002559 4.262609 11 1 0 2.197941 -0.257132 4.123774 12 1 0 2.123233 -0.085146 1.678950 13 1 0 0.787649 0.659905 -0.367989 14 1 0 -0.022886 -0.900680 -0.415643 15 1 0 -0.975146 0.576639 -0.319156 16 6 0 1.390495 1.183721 6.732112 17 1 0 1.879533 0.294164 7.078799 18 1 0 1.597002 1.537179 5.739004 19 6 0 0.204619 1.743885 7.504003 20 8 0 -0.074834 1.172383 8.588502 21 8 0 -0.383773 2.728476 6.988545 22 17 0 3.023456 2.479095 7.594277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539097 1.398805 0.000000 4 C 3.826284 2.439774 1.390206 0.000000 5 C 4.389914 2.879906 2.455595 1.420819 0.000000 6 O 5.700698 4.190866 3.662345 2.399384 1.311109 7 C 3.827071 2.439218 2.767078 2.403300 1.419531 8 C 2.540700 1.398858 2.382958 2.768089 2.455373 9 H 2.741093 2.148859 3.373048 3.854882 3.428120 10 H 4.689756 3.416589 3.852522 3.389626 2.155786 11 H 4.684319 3.414346 2.145877 1.085172 2.161160 12 H 2.738674 2.149025 1.086979 2.138183 3.428398 13 H 1.092977 2.164951 2.736063 4.101030 4.905786 14 H 1.095989 2.172200 3.034330 4.296404 4.890710 15 H 1.092417 2.161839 3.413150 4.582621 4.900474 16 C 6.938224 5.497440 4.669749 3.390196 2.984411 17 H 7.308880 5.857523 4.902946 3.542885 3.255468 18 H 6.111953 4.739228 3.873284 2.736522 2.636357 19 C 7.653303 6.204126 5.656101 4.444820 3.623818 20 O 8.621296 7.136369 6.593411 5.305818 4.378216 21 O 7.442089 6.084697 5.733725 4.723284 3.883567 22 Cl 8.504284 7.198900 6.208137 5.091337 5.077654 6 7 8 9 10 6 O 0.000000 7 C 2.384139 0.000000 8 C 3.652731 1.390164 0.000000 9 H 4.520214 2.138707 1.086881 0.000000 10 H 2.623480 1.085488 2.149606 2.458471 0.000000 11 H 2.654428 3.391821 3.853141 4.939975 4.293724 12 H 4.534095 3.853960 3.373233 4.278992 4.939421 13 H 6.198943 4.559305 3.381751 3.690276 5.489128 14 H 6.173812 4.357163 3.115827 3.249769 5.192010 15 H 6.188688 4.065801 2.688630 2.467544 4.749254 16 C 2.188941 4.142325 5.240245 6.150431 4.424628 17 H 2.318390 4.556435 5.674176 6.633827 4.872250 18 H 2.344203 3.767218 4.657446 5.603372 4.254044 19 C 2.675989 4.411722 5.634593 6.365067 4.334084 20 O 3.202622 5.149600 6.472245 7.162894 4.911752 21 O 3.268549 4.358256 5.445779 6.049908 4.214003 22 Cl 4.428839 6.239293 7.176728 8.102187 6.583042 11 12 13 14 15 11 H 0.000000 12 H 2.452005 0.000000 13 H 4.796438 2.555160 0.000000 14 H 5.094363 3.107771 1.759166 0.000000 15 H 5.522978 3.745710 1.765436 1.760279 0.000000 16 C 3.087305 5.261309 7.144875 7.578441 7.462251 17 H 3.022827 5.418638 7.535292 7.823906 7.934654 18 H 2.487901 4.403737 6.222542 6.815194 6.651308 19 C 4.404923 6.399819 7.967634 8.352621 7.997258 20 O 5.209876 7.358994 9.012504 9.239854 8.972840 21 O 4.877091 6.511018 7.731094 8.253667 7.640853 22 Cl 4.495865 6.509749 8.467937 9.212052 9.068108 16 17 18 19 20 16 C 0.000000 17 H 1.072688 0.000000 18 H 1.074169 1.849313 0.000000 19 C 1.521809 2.255621 2.257582 0.000000 20 O 2.365059 2.621072 3.323815 1.257317 0.000000 21 O 2.366443 3.325142 2.627548 1.257505 2.253160 22 Cl 2.255633 2.519563 2.522700 2.914536 3.506476 21 22 21 O 0.000000 22 Cl 3.469626 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 -4.926558 0.738565 0.663585 2 6 0 -3.545252 0.315099 0.223437 3 6 0 -2.647113 1.225390 -0.343460 4 6 0 -1.387107 0.839589 -0.786424 5 6 0 -0.937021 -0.504014 -0.682123 6 8 0 0.240251 -0.894113 -1.107402 7 6 0 -1.853266 -1.413387 -0.091694 8 6 0 -3.113393 -1.010702 0.335484 9 1 0 -3.779348 -1.748395 0.775511 10 1 0 -1.548684 -2.449657 0.016271 11 1 0 -0.725328 1.575336 -1.231758 12 1 0 -2.942683 2.266415 -0.445580 13 1 0 -4.921573 1.746975 1.085112 14 1 0 -5.638000 0.744045 -0.170088 15 1 0 -5.326224 0.061973 1.422442 16 6 0 1.923878 0.270158 -0.331943 17 1 0 2.088707 0.480195 -1.370874 18 1 0 1.166935 0.819904 0.195936 19 6 0 2.520949 -0.984140 0.289462 20 8 0 3.277807 -1.665541 -0.447902 21 8 0 2.205833 -1.221387 1.483504 22 17 0 3.507315 1.758364 0.272912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3012797 0.2929897 0.2619568 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 805.8220704092 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000003 0.000004 0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12084147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1358 1234. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-14 for 1336 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682340 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0034 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 0.13112740D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.95D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005810 0.000003635 0.000000236 2 6 -0.000005577 0.000003074 -0.000000028 3 6 -0.000005574 -0.000006983 -0.000000421 4 6 -0.000005879 -0.000007837 -0.000000566 5 6 -0.000004960 0.000001857 0.000001337 6 8 -0.000006828 0.000001478 -0.000001176 7 6 -0.000004877 0.000012848 0.000000698 8 6 -0.000004672 0.000013399 0.000000944 9 1 -0.000004228 0.000021529 0.000001538 10 1 -0.000004163 0.000020948 0.000001605 11 1 -0.000006197 -0.000015775 -0.000001357 12 1 -0.000006343 -0.000015227 -0.000001096 13 1 -0.000001200 -0.000003662 -0.000000284 14 1 -0.000014652 0.000003387 0.000000230 15 1 -0.000001827 0.000011527 0.000000816 16 6 0.000007589 -0.000008894 -0.000000004 17 1 0.000000270 -0.000012625 -0.000000359 18 1 0.000010336 -0.000010741 -0.000000383 19 6 0.000012049 0.000000531 -0.000000307 20 8 0.000010816 0.000004495 -0.000000918 21 8 0.000021748 0.000007892 0.000000358 22 17 0.000019979 -0.000024857 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024857 RMS 0.000008681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003047 RMS 0.000000865 Search for a saddle point. Step number 58 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00735 0.01030 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01906 0.02119 0.02151 0.02475 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05444 0.05710 Eigenvalues --- 0.05814 0.06056 0.06911 0.08230 0.08727 Eigenvalues --- 0.10602 0.11067 0.11757 0.11844 0.12348 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18672 Eigenvalues --- 0.19270 0.19569 0.20483 0.21768 0.21962 Eigenvalues --- 0.29790 0.30155 0.31961 0.32093 0.33073 Eigenvalues --- 0.33360 0.33672 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35540 0.35962 0.38578 0.42808 Eigenvalues --- 0.43483 0.47216 0.50755 0.52146 0.72253 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61527 -0.54850 -0.24043 0.23414 -0.22298 D42 A32 A34 R14 R15 1 0.21670 -0.16648 -0.15739 -0.13667 -0.12463 RFO step: Lambda0=2.399112679D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045252 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 R3 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 R4 2.06437 -0.00000 0.00000 -0.00001 -0.00001 2.06436 R5 2.64336 0.00000 0.00000 0.00001 0.00001 2.64337 R6 2.64346 -0.00000 0.00000 -0.00001 -0.00001 2.64345 R7 2.62711 0.00000 0.00000 -0.00001 -0.00001 2.62710 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68496 0.00000 0.00000 0.00001 0.00001 2.68497 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47764 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68253 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13650 0.00000 0.00000 0.00002 0.00002 4.13652 R14 4.38112 -0.00000 0.00000 -0.00002 -0.00002 4.38110 R15 4.42990 0.00000 0.00000 0.00007 0.00007 4.42997 R16 2.62703 -0.00000 0.00000 0.00001 0.00001 2.62704 R17 2.05127 0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02709 -0.00000 0.00000 -0.00000 -0.00000 2.02709 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26253 -0.00000 0.00000 0.00000 0.00000 4.26253 R23 2.37599 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94648 0.00000 0.00000 0.00002 0.00002 1.94650 A2 1.95348 0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94270 -0.00000 0.00000 -0.00002 -0.00002 1.94268 A4 1.86681 -0.00000 0.00000 -0.00001 -0.00001 1.86680 A5 1.88094 -0.00000 0.00000 -0.00001 -0.00001 1.88093 A6 1.86921 0.00000 0.00000 0.00002 0.00002 1.86923 A7 2.12102 0.00000 0.00000 -0.00001 -0.00001 2.12100 A8 2.12321 -0.00000 0.00000 0.00002 0.00002 2.12323 A9 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07914 -0.00000 0.00000 0.00000 0.00000 2.07914 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08901 -0.00000 0.00000 -0.00001 -0.00001 2.08900 A15 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 A16 2.14361 0.00000 0.00000 0.00001 0.00001 2.14361 A17 2.01736 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00146 -0.00000 0.00000 0.00007 0.00007 2.00153 A20 2.18511 0.00000 0.00000 0.00009 0.00009 2.18521 A21 1.52785 -0.00000 0.00000 0.00007 0.00007 1.52792 A22 0.81561 0.00000 0.00000 -0.00000 -0.00000 0.81561 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12912 0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07606 0.00000 0.00000 0.00001 0.00001 2.07606 A31 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A32 1.59346 -0.00000 0.00000 -0.00001 -0.00001 1.59345 A33 2.09166 -0.00000 0.00000 -0.00001 -0.00001 2.09165 A34 1.59604 0.00000 0.00000 0.00001 0.00001 1.59604 A35 1.73035 -0.00000 0.00000 -0.00000 -0.00000 1.73035 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03187 0.00000 0.00000 -0.00000 -0.00000 2.03187 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12541 -0.00000 0.00000 -0.00004 -0.00004 3.12538 D1 -0.63394 -0.00000 0.00000 -0.00112 -0.00112 -0.63506 D2 2.53278 -0.00000 0.00000 -0.00114 -0.00114 2.53164 D3 1.45676 -0.00000 0.00000 -0.00112 -0.00112 1.45564 D4 -1.65971 -0.00000 0.00000 -0.00114 -0.00114 -1.66085 D5 -2.73527 -0.00000 0.00000 -0.00111 -0.00111 -2.73638 D6 0.43145 -0.00000 0.00000 -0.00113 -0.00113 0.43031 D7 -3.10967 0.00000 0.00000 -0.00002 -0.00002 -3.10970 D8 0.02751 0.00000 0.00000 -0.00003 -0.00003 0.02747 D9 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13805 0.00000 0.00000 -0.00001 -0.00001 -3.13806 D11 3.11899 0.00000 0.00000 0.00003 0.00003 3.11903 D12 -0.02973 0.00000 0.00000 0.00004 0.00004 -0.02969 D13 0.00140 0.00000 0.00000 0.00001 0.00001 0.00141 D14 3.13586 0.00000 0.00000 0.00001 0.00001 3.13587 D15 -0.00528 -0.00000 0.00000 -0.00001 -0.00001 -0.00529 D16 3.12828 0.00000 0.00000 -0.00002 -0.00002 3.12827 D17 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00891 0.00000 0.00000 -0.00001 -0.00001 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00653 0.00000 0.00000 0.00002 0.00002 -0.00651 D21 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D22 -3.14018 -0.00000 0.00000 0.00002 0.00002 -3.14015 D23 0.92499 -0.00000 0.00000 -0.00029 -0.00029 0.92471 D24 0.41387 -0.00000 0.00000 -0.00030 -0.00030 0.41357 D25 0.92973 -0.00000 0.00000 -0.00032 -0.00032 0.92942 D26 -2.22520 -0.00000 0.00000 -0.00030 -0.00030 -2.22551 D27 -2.73633 -0.00000 0.00000 -0.00032 -0.00032 -2.73665 D28 -2.22047 -0.00000 0.00000 -0.00033 -0.00033 -2.22080 D29 0.01579 0.00000 0.00000 -0.00001 -0.00001 0.01578 D30 -3.13273 -0.00000 0.00000 -0.00002 -0.00002 -3.13275 D31 -3.11779 -0.00000 0.00000 0.00001 0.00001 -3.11778 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10381 -0.00000 0.00000 -0.00007 -0.00007 2.10374 D34 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13497 -0.00000 0.00000 -0.00001 -0.00001 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61516 -0.00000 0.00000 -0.00001 -0.00001 -1.61517 D40 0.09414 -0.00000 0.00000 0.00002 0.00002 0.09416 D41 -3.05099 -0.00000 0.00000 0.00001 0.00001 -3.05098 D42 2.99485 0.00000 0.00000 0.00003 0.00003 2.99488 D43 -0.15028 -0.00000 0.00000 0.00002 0.00002 -0.15026 D44 -1.59544 0.00000 0.00000 0.00003 0.00003 -1.59541 D45 1.54261 0.00000 0.00000 0.00002 0.00002 1.54263 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002384 0.000006 NO RMS Displacement 0.000453 0.000004 NO Predicted change in Energy=-2.147680D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059036 0.097938 0.034399 2 6 0 -0.017976 0.038499 1.542989 3 6 0 1.191130 -0.069233 2.238062 4 6 0 1.239113 -0.162236 3.624319 5 6 0 0.059324 -0.146688 4.415900 6 8 0 0.079071 -0.249128 5.722850 7 6 0 -1.158977 -0.022287 3.698035 8 6 0 -1.187290 0.058630 2.310512 9 1 0 -2.147548 0.146685 1.809051 10 1 0 -2.085818 0.002477 4.262515 11 1 0 2.197827 -0.256891 4.123823 12 1 0 2.123188 -0.084992 1.679005 13 1 0 0.787016 0.660891 -0.367954 14 1 0 -0.021625 -0.900668 -0.415684 15 1 0 -0.975679 0.575505 -0.319245 16 6 0 1.390580 1.183582 6.732199 17 1 0 1.879343 0.293902 7.078953 18 1 0 1.597293 1.536981 5.739114 19 6 0 0.204765 1.744074 7.503945 20 8 0 -0.074952 1.172677 8.588431 21 8 0 -0.383310 2.728806 6.988397 22 17 0 3.023787 2.478518 7.594560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539092 1.398810 0.000000 4 C 3.826278 2.439774 1.390201 0.000000 5 C 4.389920 2.879911 2.455598 1.420825 0.000000 6 O 5.700702 4.190869 3.662347 2.399392 1.311107 7 C 3.827081 2.439221 2.767079 2.403300 1.419529 8 C 2.540707 1.398853 2.382956 2.768086 2.455375 9 H 2.741103 2.148853 3.373046 3.854879 3.428121 10 H 4.689767 3.416589 3.852523 3.389629 2.155785 11 H 4.684306 3.414343 2.145868 1.085171 2.161168 12 H 2.738666 2.149031 1.086980 2.138177 3.428401 13 H 1.092981 2.164969 2.736368 4.101240 4.905811 14 H 1.095988 2.172200 3.033880 4.296087 4.890730 15 H 1.092414 2.161825 3.413292 4.582713 4.900448 16 C 6.938337 5.497557 4.669753 3.390145 2.984477 17 H 7.308998 5.857640 4.903033 3.542944 3.255525 18 H 6.112122 4.739410 3.873275 2.736419 2.636473 19 C 7.653331 6.204159 5.656016 4.444704 3.623832 20 O 8.621298 7.136376 6.593367 5.305768 4.378216 21 O 7.442090 6.084708 5.733547 4.723071 3.883572 22 Cl 8.504528 7.199133 6.208199 5.091312 5.077758 6 7 8 9 10 6 O 0.000000 7 C 2.384134 0.000000 8 C 3.652730 1.390169 0.000000 9 H 4.520212 2.138711 1.086881 0.000000 10 H 2.623476 1.085488 2.149609 2.458473 0.000000 11 H 2.654445 3.391823 3.853138 4.939972 4.293730 12 H 4.534097 3.853961 3.373232 4.278991 4.939423 13 H 6.198969 4.559154 3.381535 3.689908 5.488891 14 H 6.173836 4.357500 3.116275 3.250530 5.192505 15 H 6.188653 4.065648 2.688412 2.467146 4.749030 16 C 2.188950 4.142524 5.240444 6.150681 4.424894 17 H 2.318378 4.556530 5.674295 6.633957 4.872346 18 H 2.344238 3.767538 4.657762 5.603762 4.254451 19 C 2.675996 4.411890 5.634740 6.365284 4.334374 20 O 3.202626 5.149663 6.472301 7.162982 4.911874 21 O 3.268562 4.358514 5.445992 6.050248 4.214479 22 Cl 4.428849 6.239587 7.177060 8.102608 6.583415 11 12 13 14 15 11 H 0.000000 12 H 2.451989 0.000000 13 H 4.796746 2.555727 0.000000 14 H 5.093872 3.106972 1.759160 0.000000 15 H 5.523122 3.745962 1.765434 1.760286 0.000000 16 C 3.087108 5.261250 7.144905 7.578301 7.462693 17 H 3.022846 5.418713 7.535535 7.823699 7.934972 18 H 2.487526 4.403617 6.222569 6.815025 6.651942 19 C 4.404700 6.399668 7.967377 8.352631 7.997581 20 O 5.209791 7.358921 9.012311 9.239897 8.972994 21 O 4.876724 6.510731 7.730578 8.253745 7.641284 22 Cl 4.495630 6.509720 8.468090 9.211810 9.068930 16 17 18 19 20 16 C 0.000000 17 H 1.072688 0.000000 18 H 1.074169 1.849315 0.000000 19 C 1.521808 2.255622 2.257577 0.000000 20 O 2.365058 2.621076 3.323813 1.257317 0.000000 21 O 2.366440 3.325140 2.627536 1.257506 2.253161 22 Cl 2.255635 2.519553 2.522708 2.914533 3.506448 21 22 21 O 0.000000 22 Cl 3.469638 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 -4.926613 0.738647 0.663534 2 6 0 -3.545313 0.315134 0.223407 3 6 0 -2.647036 1.225477 -0.343201 4 6 0 -1.387024 0.839667 -0.786123 5 6 0 -0.937053 -0.504001 -0.682066 6 8 0 0.240225 -0.894110 -1.107312 7 6 0 -1.853438 -1.413424 -0.091939 8 6 0 -3.113581 -1.010724 0.335196 9 1 0 -3.779648 -1.748460 0.774980 10 1 0 -1.548961 -2.449747 0.015822 11 1 0 -0.725149 1.575460 -1.231239 12 1 0 -2.942506 2.266550 -0.445126 13 1 0 -4.921381 1.746526 1.086334 14 1 0 -5.637717 0.745483 -0.170415 15 1 0 -5.326855 0.061270 1.421384 16 6 0 1.923935 0.270129 -0.331961 17 1 0 2.088769 0.480036 -1.370916 18 1 0 1.167049 0.819996 0.195872 19 6 0 2.520912 -0.984145 0.289583 20 8 0 3.277724 -1.665682 -0.447702 21 8 0 2.205777 -1.221232 1.483652 22 17 0 3.507521 1.758266 0.272684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013393 0.2929810 0.2619478 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 805.8191853053 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000002 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1689 205. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-14 for 1508 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682323 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0034 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 0.13111887D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.95D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005817 0.000003635 0.000000233 2 6 -0.000005472 0.000003189 0.000000103 3 6 -0.000005731 -0.000007157 -0.000000473 4 6 -0.000005839 -0.000007783 -0.000000583 5 6 -0.000005093 0.000002224 0.000000663 6 8 -0.000005921 0.000001938 -0.000000405 7 6 -0.000004698 0.000012990 0.000000828 8 6 -0.000004723 0.000013380 0.000000961 9 1 -0.000004253 0.000021644 0.000001550 10 1 -0.000004062 0.000021053 0.000001552 11 1 -0.000006276 -0.000015942 -0.000001255 12 1 -0.000006359 -0.000015297 -0.000001115 13 1 -0.000001183 -0.000003683 -0.000000275 14 1 -0.000014717 0.000003339 0.000000204 15 1 -0.000001867 0.000011568 0.000000832 16 6 0.000007721 -0.000009023 -0.000000365 17 1 0.000000288 -0.000013053 -0.000000712 18 1 0.000010287 -0.000010833 -0.000000594 19 6 0.000012689 0.000000929 -0.000000115 20 8 0.000009703 0.000003942 -0.000000203 21 8 0.000021577 0.000006923 0.000000474 22 17 0.000019748 -0.000023984 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023984 RMS 0.000008635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001304 RMS 0.000000367 Search for a saddle point. Step number 59 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01026 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05444 0.05710 Eigenvalues --- 0.05814 0.06057 0.06911 0.08230 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12351 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18671 Eigenvalues --- 0.19270 0.19569 0.20483 0.21767 0.21962 Eigenvalues --- 0.29789 0.30155 0.31961 0.32093 0.33073 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61522 -0.54853 -0.24044 0.23413 -0.22301 D42 A32 A34 R14 R15 1 0.21669 -0.16647 -0.15738 -0.13670 -0.12465 RFO step: Lambda0=4.503484391D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020322 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R6 2.64345 -0.00000 0.00000 -0.00000 -0.00000 2.64345 R7 2.62710 0.00000 0.00000 -0.00000 -0.00000 2.62710 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68497 0.00000 0.00000 0.00001 0.00001 2.68498 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13652 0.00000 0.00000 0.00001 0.00001 4.13652 R14 4.38110 -0.00000 0.00000 -0.00001 -0.00001 4.38109 R15 4.42997 0.00000 0.00000 0.00003 0.00003 4.43000 R16 2.62704 -0.00000 0.00000 0.00000 0.00000 2.62704 R17 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02709 -0.00000 0.00000 -0.00000 -0.00000 2.02709 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26253 -0.00000 0.00000 0.00000 0.00000 4.26253 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94650 0.00000 0.00000 0.00001 0.00001 1.94651 A2 1.95348 0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94268 -0.00000 0.00000 -0.00001 -0.00001 1.94267 A4 1.86680 -0.00000 0.00000 -0.00001 -0.00001 1.86679 A5 1.88093 -0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A7 2.12100 0.00000 0.00000 -0.00001 -0.00001 2.12100 A8 2.12323 -0.00000 0.00000 0.00001 0.00001 2.12324 A9 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07914 -0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14361 0.00000 0.00000 0.00000 0.00000 2.14361 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00153 -0.00000 0.00000 0.00003 0.00003 2.00155 A20 2.18521 0.00000 0.00000 0.00004 0.00004 2.18524 A21 1.52792 -0.00000 0.00000 0.00003 0.00003 1.52795 A22 0.81561 0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07606 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09045 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59345 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59604 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73035 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03187 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12538 -0.00000 0.00000 -0.00002 -0.00002 3.12536 D1 -0.63506 -0.00000 0.00000 -0.00052 -0.00052 -0.63558 D2 2.53164 -0.00000 0.00000 -0.00053 -0.00053 2.53111 D3 1.45564 -0.00000 0.00000 -0.00052 -0.00052 1.45512 D4 -1.66085 -0.00000 0.00000 -0.00053 -0.00053 -1.66138 D5 -2.73638 -0.00000 0.00000 -0.00052 -0.00052 -2.73690 D6 0.43031 -0.00000 0.00000 -0.00053 -0.00053 0.42979 D7 -3.10970 0.00000 0.00000 -0.00001 -0.00001 -3.10971 D8 0.02747 0.00000 0.00000 -0.00001 -0.00001 0.02746 D9 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13806 D11 3.11903 0.00000 0.00000 0.00001 0.00001 3.11904 D12 -0.02969 0.00000 0.00000 0.00002 0.00002 -0.02968 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13587 0.00000 0.00000 0.00001 0.00001 3.13588 D15 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D16 3.12827 0.00000 0.00000 -0.00001 -0.00001 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00651 0.00000 0.00000 0.00001 0.00001 -0.00650 D21 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14015 -0.00000 0.00000 0.00001 0.00001 -3.14015 D23 0.92471 -0.00000 0.00000 -0.00012 -0.00012 0.92459 D24 0.41357 -0.00000 0.00000 -0.00012 -0.00012 0.41345 D25 0.92942 -0.00000 0.00000 -0.00013 -0.00013 0.92929 D26 -2.22551 -0.00000 0.00000 -0.00013 -0.00013 -2.22563 D27 -2.73665 -0.00000 0.00000 -0.00013 -0.00013 -2.73678 D28 -2.22080 -0.00000 0.00000 -0.00014 -0.00014 -2.22094 D29 0.01578 0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13275 -0.00000 0.00000 -0.00001 -0.00001 -3.13276 D31 -3.11778 -0.00000 0.00000 0.00000 0.00000 -3.11778 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10374 -0.00000 0.00000 -0.00003 -0.00003 2.10371 D34 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61517 -0.00000 0.00000 -0.00001 -0.00001 -1.61518 D40 0.09416 -0.00000 0.00000 0.00001 0.00001 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99488 0.00000 0.00000 0.00001 0.00001 2.99490 D43 -0.15026 -0.00000 0.00000 0.00001 0.00001 -0.15025 D44 -1.59541 0.00000 0.00000 0.00001 0.00001 -1.59539 D45 1.54263 0.00000 0.00000 0.00001 0.00001 1.54265 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001094 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-3.901387D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059030 0.097922 0.034387 2 6 0 -0.018000 0.038493 1.542978 3 6 0 1.191100 -0.069193 2.238072 4 6 0 1.239066 -0.162173 3.624328 5 6 0 0.059264 -0.146642 4.415895 6 8 0 0.078993 -0.249061 5.722846 7 6 0 -1.159029 -0.022291 3.698010 8 6 0 -1.187324 0.058600 2.310483 9 1 0 -2.147576 0.146613 1.809007 10 1 0 -2.085880 0.002452 4.262475 11 1 0 2.197777 -0.256798 4.123844 12 1 0 2.123168 -0.084936 1.679030 13 1 0 0.786725 0.661346 -0.367937 14 1 0 -0.021046 -0.900659 -0.415703 15 1 0 -0.975923 0.574987 -0.319283 16 6 0 1.390616 1.183522 6.732234 17 1 0 1.879263 0.293790 7.079017 18 1 0 1.597417 1.536896 5.739159 19 6 0 0.204828 1.744154 7.503920 20 8 0 -0.075000 1.172803 8.588401 21 8 0 -0.383112 2.728947 6.988333 22 17 0 3.023929 2.478272 7.594677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539091 1.398812 0.000000 4 C 3.826275 2.439775 1.390199 0.000000 5 C 4.389923 2.879913 2.455599 1.420828 0.000000 6 O 5.700704 4.190870 3.662347 2.399395 1.311106 7 C 3.827086 2.439222 2.767079 2.403300 1.419528 8 C 2.540710 1.398851 2.382955 2.768085 2.455375 9 H 2.741108 2.148850 3.373045 3.854878 3.428121 10 H 4.689772 3.416590 3.852524 3.389630 2.155785 11 H 4.684300 3.414342 2.145864 1.085171 2.161172 12 H 2.738663 2.149034 1.086980 2.138174 3.428402 13 H 1.092983 2.164977 2.736510 4.101338 4.905823 14 H 1.095987 2.172199 3.033670 4.295939 4.890740 15 H 1.092413 2.161818 3.413359 4.582755 4.900436 16 C 6.938384 5.497606 4.669754 3.390124 2.984504 17 H 7.309046 5.857688 4.903068 3.542969 3.255548 18 H 6.112192 4.739485 3.873271 2.736377 2.636521 19 C 7.653342 6.204173 5.655981 4.444656 3.623837 20 O 8.621299 7.136378 6.593349 5.305747 4.378215 21 O 7.442090 6.084714 5.733473 4.722982 3.883574 22 Cl 8.504628 7.199230 6.208225 5.091302 5.077801 6 7 8 9 10 6 O 0.000000 7 C 2.384132 0.000000 8 C 3.652730 1.390172 0.000000 9 H 4.520211 2.138712 1.086881 0.000000 10 H 2.623475 1.085488 2.149611 2.458474 0.000000 11 H 2.654451 3.391824 3.853136 4.939970 4.293733 12 H 4.534097 3.853962 3.373231 4.278991 4.939423 13 H 6.198981 4.559084 3.381435 3.689737 5.488780 14 H 6.173846 4.357657 3.116484 3.250884 5.192735 15 H 6.188637 4.065577 2.688310 2.466960 4.748926 16 C 2.188953 4.142607 5.240526 6.150785 4.425004 17 H 2.318374 4.556570 5.674344 6.634011 4.872386 18 H 2.344253 3.767671 4.657892 5.603923 4.254620 19 C 2.675998 4.411959 5.634801 6.365374 4.334494 20 O 3.202627 5.149689 6.472324 7.163018 4.911925 21 O 3.268567 4.358622 5.446081 6.050389 4.214677 22 Cl 4.428853 6.239708 7.177198 8.102782 6.583571 11 12 13 14 15 11 H 0.000000 12 H 2.451983 0.000000 13 H 4.796890 2.555991 0.000000 14 H 5.093645 3.106600 1.759157 0.000000 15 H 5.523188 3.746080 1.765432 1.760290 0.000000 16 C 3.087026 5.261225 7.144913 7.578233 7.462889 17 H 3.022854 5.418743 7.535639 7.823599 7.935111 18 H 2.487371 4.403567 6.222574 6.814941 6.652222 19 C 4.404608 6.399605 7.967259 8.352634 7.997727 20 O 5.209755 7.358890 9.012223 9.239916 8.973064 21 O 4.876572 6.510613 7.730343 8.253780 7.641480 22 Cl 4.495533 6.509707 8.468148 9.211690 9.069292 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849316 0.000000 19 C 1.521808 2.255622 2.257574 0.000000 20 O 2.365058 2.621078 3.323812 1.257316 0.000000 21 O 2.366439 3.325140 2.627530 1.257506 2.253161 22 Cl 2.255636 2.519549 2.522711 2.914531 3.506436 21 22 21 O 0.000000 22 Cl 3.469642 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 -4.926635 0.738681 0.663514 2 6 0 -3.545339 0.315149 0.223393 3 6 0 -2.647003 1.225512 -0.343094 4 6 0 -1.386989 0.839699 -0.785999 5 6 0 -0.937066 -0.503995 -0.682042 6 8 0 0.240214 -0.894108 -1.107275 7 6 0 -1.853509 -1.413440 -0.092040 8 6 0 -3.113659 -1.010734 0.335076 9 1 0 -3.779773 -1.748487 0.774760 10 1 0 -1.549076 -2.449785 0.015637 11 1 0 -0.725075 1.575510 -1.231025 12 1 0 -2.942433 2.266605 -0.444939 13 1 0 -4.921291 1.746319 1.086893 14 1 0 -5.637586 0.746136 -0.170560 15 1 0 -5.327138 0.060947 1.420904 16 6 0 1.923959 0.270116 -0.331968 17 1 0 2.088795 0.479969 -1.370934 18 1 0 1.167096 0.820035 0.195846 19 6 0 2.520896 -0.984147 0.289633 20 8 0 3.277690 -1.665740 -0.447619 21 8 0 2.205754 -1.221167 1.483713 22 17 0 3.507605 1.758225 0.272589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013638 0.2929773 0.2619441 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 805.8179941949 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1160 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682316 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0034 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 0.13111376D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.95D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.77D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005809 0.000003638 0.000000252 2 6 -0.000005407 0.000003207 0.000000223 3 6 -0.000005874 -0.000007221 -0.000000539 4 6 -0.000005854 -0.000007747 -0.000000577 5 6 -0.000005133 0.000002380 0.000000358 6 8 -0.000005544 0.000002137 -0.000000093 7 6 -0.000004596 0.000013044 0.000000905 8 6 -0.000004668 0.000013380 0.000000918 9 1 -0.000004275 0.000021692 0.000001554 10 1 -0.000004029 0.000021096 0.000001535 11 1 -0.000006306 -0.000016014 -0.000001213 12 1 -0.000006372 -0.000015331 -0.000001119 13 1 -0.000001187 -0.000003699 -0.000000270 14 1 -0.000014747 0.000003327 0.000000197 15 1 -0.000001883 0.000011590 0.000000831 16 6 0.000007768 -0.000009097 -0.000000544 17 1 0.000000303 -0.000013240 -0.000000851 18 1 0.000010276 -0.000010863 -0.000000694 19 6 0.000012973 0.000000977 0.000000113 20 8 0.000009250 0.000003739 0.000000041 21 8 0.000021444 0.000006616 0.000000460 22 17 0.000019669 -0.000023611 -0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023611 RMS 0.000008620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000573 RMS 0.000000160 Search for a saddle point. Step number 60 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01024 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06057 0.06911 0.08230 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12352 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21766 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61519 -0.54854 -0.24045 0.23412 -0.22302 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=7.124804219D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R6 2.64345 -0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62710 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13652 0.00000 0.00000 0.00000 0.00000 4.13652 R14 4.38109 -0.00000 0.00000 -0.00000 -0.00000 4.38109 R15 4.43000 0.00000 0.00000 0.00001 0.00001 4.43001 R16 2.62704 -0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02709 -0.00000 0.00000 -0.00000 -0.00000 2.02709 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26253 -0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94651 0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 -0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 -0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 -0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A8 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14361 0.00000 0.00000 0.00000 0.00000 2.14361 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00155 -0.00000 0.00000 0.00001 0.00001 2.00157 A20 2.18524 0.00000 0.00000 0.00002 0.00002 2.18526 A21 1.52795 -0.00000 0.00000 0.00001 0.00001 1.52797 A22 0.81560 0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12536 -0.00000 0.00000 -0.00001 -0.00001 3.12536 D1 -0.63558 -0.00000 0.00000 -0.00021 -0.00021 -0.63578 D2 2.53111 -0.00000 0.00000 -0.00021 -0.00021 2.53090 D3 1.45512 -0.00000 0.00000 -0.00021 -0.00021 1.45491 D4 -1.66138 -0.00000 0.00000 -0.00021 -0.00021 -1.66159 D5 -2.73690 -0.00000 0.00000 -0.00021 -0.00021 -2.73710 D6 0.42979 -0.00000 0.00000 -0.00021 -0.00021 0.42958 D7 -3.10971 0.00000 0.00000 -0.00000 -0.00000 -3.10971 D8 0.02746 0.00000 0.00000 -0.00001 -0.00001 0.02745 D9 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11904 0.00000 0.00000 0.00001 0.00001 3.11905 D12 -0.02968 0.00000 0.00000 0.00001 0.00001 -0.02967 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13588 D15 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92459 -0.00000 0.00000 -0.00005 -0.00005 0.92454 D24 0.41345 -0.00000 0.00000 -0.00005 -0.00005 0.41339 D25 0.92929 -0.00000 0.00000 -0.00006 -0.00006 0.92923 D26 -2.22563 -0.00000 0.00000 -0.00006 -0.00006 -2.22569 D27 -2.73678 -0.00000 0.00000 -0.00006 -0.00006 -2.73684 D28 -2.22094 -0.00000 0.00000 -0.00006 -0.00006 -2.22100 D29 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11778 -0.00000 0.00000 0.00000 0.00000 -3.11778 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10371 -0.00000 0.00000 -0.00001 -0.00001 2.10369 D34 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99490 0.00000 0.00000 0.00001 0.00001 2.99490 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15025 D44 -1.59539 0.00000 0.00000 0.00001 0.00001 -1.59539 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-7.172340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059028 0.097914 0.034381 2 6 0 -0.018011 0.038491 1.542973 3 6 0 1.191088 -0.069173 2.238076 4 6 0 1.239046 -0.162143 3.624332 5 6 0 0.059238 -0.146622 4.415893 6 8 0 0.078960 -0.249033 5.722844 7 6 0 -1.159051 -0.022295 3.698000 8 6 0 -1.187338 0.058585 2.310470 9 1 0 -2.147589 0.146579 1.808987 10 1 0 -2.085906 0.002438 4.262457 11 1 0 2.197756 -0.256755 4.123853 12 1 0 2.123159 -0.084908 1.679040 13 1 0 0.786608 0.661527 -0.367931 14 1 0 -0.020813 -0.900657 -0.415711 15 1 0 -0.976020 0.574778 -0.319299 16 6 0 1.390631 1.183497 6.732250 17 1 0 1.879228 0.293742 7.079044 18 1 0 1.597470 1.536860 5.739179 19 6 0 0.204855 1.744188 7.503910 20 8 0 -0.075021 1.172857 8.588389 21 8 0 -0.383027 2.729007 6.988307 22 17 0 3.023989 2.478166 7.594729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539090 1.398813 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389924 2.879914 2.455600 1.420829 0.000000 6 O 5.700704 4.190871 3.662348 2.399396 1.311106 7 C 3.827088 2.439222 2.767079 2.403300 1.419527 8 C 2.540711 1.398850 2.382955 2.768085 2.455376 9 H 2.741110 2.148848 3.373044 3.854877 3.428121 10 H 4.689774 3.416590 3.852524 3.389631 2.155785 11 H 4.684297 3.414342 2.145862 1.085171 2.161174 12 H 2.738662 2.149035 1.086980 2.138173 3.428402 13 H 1.092984 2.164980 2.736566 4.101377 4.905827 14 H 1.095987 2.172199 3.033587 4.295881 4.890743 15 H 1.092412 2.161815 3.413385 4.582772 4.900431 16 C 6.938404 5.497627 4.669754 3.390115 2.984516 17 H 7.309067 5.857709 4.903083 3.542979 3.255558 18 H 6.112223 4.739518 3.873269 2.736358 2.636542 19 C 7.653347 6.204180 5.655966 4.444635 3.623840 20 O 8.621300 7.136380 6.593341 5.305738 4.378216 21 O 7.442091 6.084717 5.733441 4.722944 3.883575 22 Cl 8.504672 7.199272 6.208236 5.091297 5.077820 6 7 8 9 10 6 O 0.000000 7 C 2.384131 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654454 3.391824 3.853136 4.939969 4.293734 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198986 4.559056 3.381395 3.689669 5.488736 14 H 6.173850 4.357719 3.116567 3.251024 5.192826 15 H 6.188630 4.065548 2.688270 2.466887 4.748885 16 C 2.188955 4.142643 5.240562 6.150831 4.425053 17 H 2.318371 4.556587 5.674366 6.634034 4.872403 18 H 2.344259 3.767729 4.657950 5.603994 4.254694 19 C 2.676000 4.411991 5.634828 6.365414 4.334548 20 O 3.202628 5.149701 6.472335 7.163035 4.911947 21 O 3.268570 4.358669 5.446121 6.050452 4.214764 22 Cl 4.428855 6.239762 7.177259 8.102859 6.583639 11 12 13 14 15 11 H 0.000000 12 H 2.451980 0.000000 13 H 4.796947 2.556096 0.000000 14 H 5.093554 3.106452 1.759156 0.000000 15 H 5.523215 3.746126 1.765432 1.760291 0.000000 16 C 3.086991 5.261215 7.144919 7.578207 7.462970 17 H 3.022857 5.418757 7.535683 7.823560 7.935169 18 H 2.487303 4.403545 6.222579 6.814909 6.652338 19 C 4.404567 6.399578 7.967212 8.352636 7.997787 20 O 5.209739 7.358877 9.012187 9.239925 8.973093 21 O 4.876506 6.510561 7.730249 8.253795 7.641561 22 Cl 4.495490 6.509701 8.468175 9.211645 9.069443 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257574 0.000000 20 O 2.365058 2.621079 3.323812 1.257316 0.000000 21 O 2.366439 3.325139 2.627528 1.257506 2.253161 22 Cl 2.255636 2.519548 2.522713 2.914531 3.506431 21 22 21 O 0.000000 22 Cl 3.469644 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 -4.926645 0.738696 0.663504 2 6 0 -3.545350 0.315155 0.223388 3 6 0 -2.646989 1.225527 -0.343046 4 6 0 -1.386974 0.839713 -0.785944 5 6 0 -0.937072 -0.503993 -0.682031 6 8 0 0.240209 -0.894108 -1.107258 7 6 0 -1.853541 -1.413447 -0.092085 8 6 0 -3.113693 -1.010738 0.335024 9 1 0 -3.779827 -1.748499 0.774663 10 1 0 -1.549127 -2.449801 0.015555 11 1 0 -0.725042 1.575532 -1.230930 12 1 0 -2.942400 2.266629 -0.444857 13 1 0 -4.921256 1.746236 1.087118 14 1 0 -5.637534 0.746401 -0.170620 15 1 0 -5.327254 0.060818 1.420708 16 6 0 1.923969 0.270111 -0.331971 17 1 0 2.088806 0.479941 -1.370941 18 1 0 1.167117 0.820051 0.195835 19 6 0 2.520890 -0.984148 0.289655 20 8 0 3.277675 -1.665765 -0.447583 21 8 0 2.205744 -1.221139 1.483740 22 17 0 3.507642 1.758207 0.272548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013747 0.2929757 0.2619424 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 805.8174633638 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1556 1133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-14 for 1332 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682313 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0034 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 0.13111143D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005797 0.000003639 0.000000244 2 6 -0.000005445 0.000003243 0.000000151 3 6 -0.000005820 -0.000007250 -0.000000570 4 6 -0.000005818 -0.000007755 -0.000000513 5 6 -0.000005230 0.000002447 0.000000270 6 8 -0.000005370 0.000002226 0.000000045 7 6 -0.000004597 0.000013077 0.000000875 8 6 -0.000004758 0.000013371 0.000001020 9 1 -0.000004263 0.000021712 0.000001559 10 1 -0.000003982 0.000021114 0.000001511 11 1 -0.000006293 -0.000016048 -0.000001186 12 1 -0.000006343 -0.000015347 -0.000001139 13 1 -0.000001172 -0.000003695 -0.000000271 14 1 -0.000014761 0.000003307 0.000000194 15 1 -0.000001900 0.000011606 0.000000832 16 6 0.000007782 -0.000009100 -0.000000570 17 1 0.000000306 -0.000013321 -0.000000920 18 1 0.000010267 -0.000010885 -0.000000734 19 6 0.000013074 0.000001120 0.000000075 20 8 0.000009046 0.000003638 0.000000170 21 8 0.000021448 0.000006357 0.000000526 22 17 0.000019625 -0.000023454 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023454 RMS 0.000008614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000240 RMS 0.000000069 Search for a saddle point. Step number 61 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08230 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12352 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21766 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54854 -0.24045 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=1.707644443D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13652 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38109 -0.00000 0.00000 -0.00000 -0.00000 4.38109 R15 4.43001 0.00000 0.00000 0.00000 0.00000 4.43001 R16 2.62705 -0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02709 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 -0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 -0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14361 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 -0.00000 0.00000 0.00000 0.00000 2.00157 A20 2.18526 0.00000 0.00000 0.00001 0.00001 2.18527 A21 1.52797 -0.00000 0.00000 0.00001 0.00001 1.52797 A22 0.81560 0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12536 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63578 -0.00000 0.00000 -0.00008 -0.00008 -0.63586 D2 2.53090 -0.00000 0.00000 -0.00008 -0.00008 2.53082 D3 1.45491 -0.00000 0.00000 -0.00008 -0.00008 1.45484 D4 -1.66159 -0.00000 0.00000 -0.00008 -0.00008 -1.66167 D5 -2.73710 -0.00000 0.00000 -0.00008 -0.00008 -2.73718 D6 0.42958 -0.00000 0.00000 -0.00008 -0.00008 0.42950 D7 -3.10971 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 0.00000 0.00000 0.00000 0.00000 -0.02967 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92454 -0.00000 0.00000 -0.00002 -0.00002 0.92452 D24 0.41339 -0.00000 0.00000 -0.00002 -0.00002 0.41337 D25 0.92923 -0.00000 0.00000 -0.00002 -0.00002 0.92920 D26 -2.22569 -0.00000 0.00000 -0.00002 -0.00002 -2.22571 D27 -2.73684 -0.00000 0.00000 -0.00002 -0.00002 -2.73686 D28 -2.22100 -0.00000 0.00000 -0.00003 -0.00003 -2.22103 D29 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11778 -0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00001 -0.00001 2.10369 D34 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99490 0.00000 0.00000 0.00000 0.00000 2.99490 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15025 D44 -1.59539 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.227882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059027 0.097911 0.034379 2 6 0 -0.018015 0.038490 1.542971 3 6 0 1.191083 -0.069164 2.238077 4 6 0 1.239038 -0.162130 3.624334 5 6 0 0.059228 -0.146614 4.415892 6 8 0 0.078947 -0.249021 5.722844 7 6 0 -1.159060 -0.022298 3.697995 8 6 0 -1.187344 0.058578 2.310465 9 1 0 -2.147594 0.146562 1.808979 10 1 0 -2.085917 0.002430 4.262450 11 1 0 2.197747 -0.256735 4.123857 12 1 0 2.123156 -0.084895 1.679045 13 1 0 0.786564 0.661595 -0.367928 14 1 0 -0.020726 -0.900656 -0.415713 15 1 0 -0.976057 0.574700 -0.319306 16 6 0 1.390637 1.183487 6.732257 17 1 0 1.879214 0.293722 7.079056 18 1 0 1.597491 1.536845 5.739187 19 6 0 0.204866 1.744203 7.503906 20 8 0 -0.075029 1.172879 8.588384 21 8 0 -0.382993 2.729032 6.988296 22 17 0 3.024014 2.478123 7.594749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539090 1.398814 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420829 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414342 2.145861 1.085171 2.161175 12 H 2.738661 2.149035 1.086980 2.138172 3.428402 13 H 1.092984 2.164981 2.736587 4.101392 4.905829 14 H 1.095987 2.172199 3.033556 4.295859 4.890745 15 H 1.092412 2.161814 3.413395 4.582778 4.900429 16 C 6.938412 5.497636 4.669754 3.390111 2.984520 17 H 7.309076 5.857717 4.903089 3.542983 3.255562 18 H 6.112235 4.739531 3.873267 2.736350 2.636550 19 C 7.653349 6.204182 5.655959 4.444625 3.623842 20 O 8.621300 7.136380 6.593338 5.305734 4.378216 21 O 7.442090 6.084717 5.733427 4.722927 3.883576 22 Cl 8.504690 7.199289 6.208240 5.091294 5.077828 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654455 3.391824 3.853136 4.939969 4.293734 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198988 4.559045 3.381381 3.689644 5.488720 14 H 6.173852 4.357742 3.116597 3.251076 5.192860 15 H 6.188628 4.065538 2.688255 2.466860 4.748870 16 C 2.188955 4.142658 5.240577 6.150850 4.425073 17 H 2.318371 4.556594 5.674375 6.634044 4.872411 18 H 2.344262 3.767753 4.657973 5.604023 4.254725 19 C 2.676000 4.412004 5.634839 6.365431 4.334571 20 O 3.202628 5.149706 6.472339 7.163042 4.911957 21 O 3.268571 4.358690 5.446137 6.050478 4.214801 22 Cl 4.428856 6.239784 7.177283 8.102891 6.583668 11 12 13 14 15 11 H 0.000000 12 H 2.451979 0.000000 13 H 4.796968 2.556134 0.000000 14 H 5.093521 3.106398 1.759156 0.000000 15 H 5.523224 3.746143 1.765432 1.760291 0.000000 16 C 3.086975 5.261209 7.144921 7.578197 7.463001 17 H 3.022857 5.418762 7.535701 7.823546 7.935192 18 H 2.487273 4.403534 6.222581 6.814898 6.652383 19 C 4.404550 6.399566 7.967194 8.352637 7.997809 20 O 5.209732 7.358871 9.012174 9.239928 8.973104 21 O 4.876477 6.510538 7.730213 8.253801 7.641591 22 Cl 4.495471 6.509698 8.468187 9.211629 9.069501 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519547 2.522714 2.914530 3.506429 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926649 0.738703 0.663500 2 6 0 -3.545355 0.315158 0.223386 3 6 0 -2.646983 1.225534 -0.343026 4 6 0 -1.386967 0.839718 -0.785921 5 6 0 -0.937074 -0.503993 -0.682027 6 8 0 0.240207 -0.894108 -1.107251 7 6 0 -1.853554 -1.413450 -0.092103 8 6 0 -3.113707 -1.010739 0.335002 9 1 0 -3.779851 -1.748503 0.774622 10 1 0 -1.549149 -2.449808 0.015521 11 1 0 -0.725028 1.575541 -1.230890 12 1 0 -2.942386 2.266640 -0.444822 13 1 0 -4.921242 1.746205 1.087203 14 1 0 -5.637514 0.746502 -0.170643 15 1 0 -5.327298 0.060771 1.420634 16 6 0 1.923973 0.270108 -0.331973 17 1 0 2.088810 0.479928 -1.370945 18 1 0 1.167125 0.820058 0.195830 19 6 0 2.520887 -0.984149 0.289664 20 8 0 3.277669 -1.665775 -0.447567 21 8 0 2.205740 -1.221127 1.483752 22 17 0 3.507657 1.758200 0.272530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013791 0.2929751 0.2619417 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 805.8172538278 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1642 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-14 for 1336 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682312 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0034 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 0.13111052D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005826 0.000003631 0.000000243 2 6 -0.000005376 0.000003236 0.000000208 3 6 -0.000005865 -0.000007274 -0.000000508 4 6 -0.000005809 -0.000007727 -0.000000616 5 6 -0.000005158 0.000002474 0.000000212 6 8 -0.000005311 0.000002264 0.000000111 7 6 -0.000004574 0.000013080 0.000000946 8 6 -0.000004732 0.000013378 0.000000923 9 1 -0.000004282 0.000021720 0.000001555 10 1 -0.000004006 0.000021122 0.000001523 11 1 -0.000006337 -0.000016058 -0.000001189 12 1 -0.000006380 -0.000015353 -0.000001122 13 1 -0.000001170 -0.000003694 -0.000000272 14 1 -0.000014764 0.000003318 0.000000197 15 1 -0.000001892 0.000011603 0.000000834 16 6 0.000007815 -0.000009120 -0.000000620 17 1 0.000000304 -0.000013355 -0.000000948 18 1 0.000010263 -0.000010893 -0.000000745 19 6 0.000013132 0.000001125 0.000000119 20 8 0.000008949 0.000003580 0.000000245 21 8 0.000021410 0.000006328 0.000000507 22 17 0.000019610 -0.000023383 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023383 RMS 0.000008611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000100 RMS 0.000000028 Search for a saddle point. Step number 62 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12352 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21766 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24045 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=2.680668187D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 -0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38109 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43001 0.00000 0.00000 0.00000 0.00000 4.43001 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 -0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 -0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 -0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 -0.00000 0.00000 0.00000 0.00000 2.00157 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52797 -0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63586 -0.00000 0.00000 -0.00004 -0.00004 -0.63590 D2 2.53082 -0.00000 0.00000 -0.00004 -0.00004 2.53078 D3 1.45484 -0.00000 0.00000 -0.00004 -0.00004 1.45480 D4 -1.66167 -0.00000 0.00000 -0.00004 -0.00004 -1.66171 D5 -2.73718 -0.00000 0.00000 -0.00004 -0.00004 -2.73722 D6 0.42950 -0.00000 0.00000 -0.00004 -0.00004 0.42946 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 0.00000 0.00000 0.00000 0.00000 -0.02967 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92452 -0.00000 0.00000 -0.00001 -0.00001 0.92451 D24 0.41337 -0.00000 0.00000 -0.00001 -0.00001 0.41336 D25 0.92920 -0.00000 0.00000 -0.00001 -0.00001 0.92919 D26 -2.22571 -0.00000 0.00000 -0.00001 -0.00001 -2.22572 D27 -2.73686 -0.00000 0.00000 -0.00001 -0.00001 -2.73687 D28 -2.22103 -0.00000 0.00000 -0.00001 -0.00001 -2.22104 D29 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10369 D34 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99490 0.00000 0.00000 0.00000 0.00000 2.99490 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15025 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.388080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059026 0.097910 0.034378 2 6 0 -0.018017 0.038490 1.542970 3 6 0 1.191081 -0.069161 2.238078 4 6 0 1.239034 -0.162125 3.624335 5 6 0 0.059223 -0.146610 4.415892 6 8 0 0.078941 -0.249015 5.722843 7 6 0 -1.159064 -0.022298 3.697993 8 6 0 -1.187347 0.058575 2.310463 9 1 0 -2.147596 0.146556 1.808976 10 1 0 -2.085922 0.002428 4.262446 11 1 0 2.197743 -0.256727 4.123858 12 1 0 2.123155 -0.084890 1.679047 13 1 0 0.786542 0.661629 -0.367927 14 1 0 -0.020682 -0.900656 -0.415715 15 1 0 -0.976075 0.574660 -0.319309 16 6 0 1.390640 1.183482 6.732260 17 1 0 1.879208 0.293713 7.079061 18 1 0 1.597501 1.536839 5.739190 19 6 0 0.204871 1.744209 7.503905 20 8 0 -0.075033 1.172888 8.588382 21 8 0 -0.382977 2.729043 6.988292 22 17 0 3.024025 2.478104 7.594759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414342 2.145861 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428402 13 H 1.092984 2.164982 2.736598 4.101399 4.905830 14 H 1.095987 2.172199 3.033541 4.295848 4.890746 15 H 1.092412 2.161814 3.413400 4.582781 4.900428 16 C 6.938416 5.497640 4.669754 3.390109 2.984523 17 H 7.309080 5.857721 4.903092 3.542985 3.255564 18 H 6.112241 4.739537 3.873267 2.736346 2.636554 19 C 7.653351 6.204184 5.655957 4.444622 3.623842 20 O 8.621300 7.136381 6.593336 5.305732 4.378216 21 O 7.442091 6.084718 5.733422 4.722921 3.883576 22 Cl 8.504698 7.199297 6.208242 5.091293 5.077831 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391825 3.853136 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198989 4.559040 3.381373 3.689631 5.488712 14 H 6.173853 4.357754 3.116613 3.251103 5.192877 15 H 6.188627 4.065533 2.688248 2.466846 4.748862 16 C 2.188955 4.142665 5.240584 6.150858 4.425082 17 H 2.318370 4.556597 5.674379 6.634049 4.872414 18 H 2.344263 3.767764 4.657984 5.604037 4.254738 19 C 2.676001 4.412010 5.634844 6.365439 4.334580 20 O 3.202628 5.149708 6.472341 7.163045 4.911962 21 O 3.268571 4.358699 5.446145 6.050490 4.214817 22 Cl 4.428856 6.239794 7.177295 8.102905 6.583680 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796979 2.556154 0.000000 14 H 5.093504 3.106370 1.759156 0.000000 15 H 5.523229 3.746152 1.765432 1.760292 0.000000 16 C 3.086968 5.261208 7.144922 7.578192 7.463017 17 H 3.022858 5.418764 7.535709 7.823539 7.935203 18 H 2.487261 4.403531 6.222582 6.814892 6.652405 19 C 4.404542 6.399561 7.967186 8.352638 7.997821 20 O 5.209729 7.358868 9.012168 9.239929 8.973110 21 O 4.876466 6.510530 7.730196 8.253804 7.641607 22 Cl 4.495463 6.509697 8.468192 9.211620 9.069530 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519547 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926651 0.738705 0.663498 2 6 0 -3.545357 0.315159 0.223384 3 6 0 -2.646981 1.225537 -0.343018 4 6 0 -1.386964 0.839721 -0.785911 5 6 0 -0.937075 -0.503992 -0.682024 6 8 0 0.240206 -0.894108 -1.107248 7 6 0 -1.853560 -1.413451 -0.092111 8 6 0 -3.113714 -1.010740 0.334992 9 1 0 -3.779861 -1.748506 0.774605 10 1 0 -1.549158 -2.449811 0.015506 11 1 0 -0.725022 1.575545 -1.230873 12 1 0 -2.942380 2.266644 -0.444807 13 1 0 -4.921236 1.746190 1.087245 14 1 0 -5.637505 0.746552 -0.170655 15 1 0 -5.327321 0.060746 1.420597 16 6 0 1.923975 0.270107 -0.331973 17 1 0 2.088812 0.479923 -1.370946 18 1 0 1.167129 0.820061 0.195828 19 6 0 2.520886 -0.984149 0.289668 20 8 0 3.277666 -1.665780 -0.447561 21 8 0 2.205739 -1.221122 1.483756 22 17 0 3.507664 1.758197 0.272523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013812 0.2929748 0.2619414 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 805.8171467617 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1556 1133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 1336 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0034 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 0.13110996D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005822 0.000003635 0.000000247 2 6 -0.000005349 0.000003238 0.000000196 3 6 -0.000005867 -0.000007280 -0.000000509 4 6 -0.000005813 -0.000007728 -0.000000629 5 6 -0.000005131 0.000002479 0.000000226 6 8 -0.000005287 0.000002280 0.000000125 7 6 -0.000004569 0.000013085 0.000000958 8 6 -0.000004743 0.000013381 0.000000915 9 1 -0.000004293 0.000021724 0.000001553 10 1 -0.000004013 0.000021124 0.000001527 11 1 -0.000006344 -0.000016062 -0.000001189 12 1 -0.000006387 -0.000015355 -0.000001122 13 1 -0.000001173 -0.000003698 -0.000000269 14 1 -0.000014768 0.000003314 0.000000196 15 1 -0.000001899 0.000011609 0.000000832 16 6 0.000007811 -0.000009132 -0.000000636 17 1 0.000000310 -0.000013370 -0.000000956 18 1 0.000010265 -0.000010893 -0.000000755 19 6 0.000013141 0.000001146 0.000000130 20 8 0.000008921 0.000003560 0.000000268 21 8 0.000021403 0.000006297 0.000000507 22 17 0.000019608 -0.000023354 -0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023354 RMS 0.000008610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000049 RMS 0.000000016 Search for a saddle point. Step number 63 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=1.817990203D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 -0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43001 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 -0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 -0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 -0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 -0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 -0.00000 0.00000 0.00000 0.00000 2.00157 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 -0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63590 -0.00000 0.00000 0.00001 0.00001 -0.63589 D2 2.53078 -0.00000 0.00000 0.00001 0.00001 2.53079 D3 1.45480 -0.00000 0.00000 0.00001 0.00001 1.45480 D4 -1.66171 -0.00000 0.00000 0.00001 0.00001 -1.66170 D5 -2.73722 0.00000 0.00000 0.00001 0.00001 -2.73721 D6 0.42946 -0.00000 0.00000 0.00001 0.00001 0.42947 D7 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02967 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92451 -0.00000 0.00000 -0.00000 -0.00000 0.92450 D24 0.41336 -0.00000 0.00000 -0.00000 -0.00000 0.41335 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92919 D26 -2.22572 -0.00000 0.00000 -0.00000 -0.00000 -2.22573 D27 -2.73687 -0.00000 0.00000 -0.00000 -0.00000 -2.73688 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22104 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99490 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15025 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.823006D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059027 0.097909 0.034377 2 6 0 -0.018017 0.038490 1.542970 3 6 0 1.191080 -0.069157 2.238078 4 6 0 1.239034 -0.162121 3.624334 5 6 0 0.059223 -0.146609 4.415891 6 8 0 0.078940 -0.249014 5.722843 7 6 0 -1.159065 -0.022301 3.697992 8 6 0 -1.187348 0.058572 2.310462 9 1 0 -2.147597 0.146550 1.808975 10 1 0 -2.085923 0.002422 4.262446 11 1 0 2.197743 -0.256719 4.123858 12 1 0 2.123154 -0.084883 1.679047 13 1 0 0.786545 0.661623 -0.367928 14 1 0 -0.020688 -0.900657 -0.415715 15 1 0 -0.976073 0.574664 -0.319310 16 6 0 1.390641 1.183481 6.732261 17 1 0 1.879205 0.293710 7.079064 18 1 0 1.597505 1.536837 5.739193 19 6 0 0.204872 1.744211 7.503903 20 8 0 -0.075036 1.172892 8.588380 21 8 0 -0.382972 2.729047 6.988289 22 17 0 3.024028 2.478097 7.594765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145861 1.085171 2.161175 12 H 2.738661 2.149035 1.086980 2.138172 3.428402 13 H 1.092984 2.164982 2.736596 4.101397 4.905830 14 H 1.095987 2.172199 3.033544 4.295851 4.890746 15 H 1.092412 2.161814 3.413399 4.582781 4.900429 16 C 6.938419 5.497642 4.669755 3.390109 2.984524 17 H 7.309083 5.857724 4.903094 3.542987 3.255565 18 H 6.112245 4.739541 3.873268 2.736345 2.636556 19 C 7.653351 6.204184 5.655955 4.444620 3.623842 20 O 8.621300 7.136381 6.593336 5.305732 4.378215 21 O 7.442091 6.084718 5.733418 4.722916 3.883576 22 Cl 8.504704 7.199302 6.208244 5.091294 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198988 4.559041 3.381375 3.689634 5.488714 14 H 6.173853 4.357751 3.116609 3.251097 5.192873 15 H 6.188627 4.065534 2.688250 2.466849 4.748864 16 C 2.188955 4.142668 5.240588 6.150862 4.425087 17 H 2.318370 4.556599 5.674381 6.634051 4.872415 18 H 2.344263 3.767770 4.657990 5.604044 4.254745 19 C 2.676001 4.412012 5.634846 6.365441 4.334584 20 O 3.202628 5.149708 6.472341 7.163046 4.911962 21 O 3.268572 4.358702 5.446147 6.050495 4.214825 22 Cl 4.428857 6.239799 7.177301 8.102912 6.583686 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796976 2.556150 0.000000 14 H 5.093507 3.106376 1.759156 0.000000 15 H 5.523228 3.746150 1.765432 1.760292 0.000000 16 C 3.086966 5.261207 7.144925 7.578195 7.463019 17 H 3.022860 5.418767 7.535712 7.823542 7.935205 18 H 2.487255 4.403529 6.222586 6.814896 6.652408 19 C 4.404539 6.399559 7.967187 8.352638 7.997821 20 O 5.209729 7.358867 9.012168 9.239929 8.973109 21 O 4.876459 6.510524 7.730196 8.253803 7.641605 22 Cl 4.495460 6.509698 8.468199 9.211626 9.069534 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926652 0.738706 0.663497 2 6 0 -3.545358 0.315160 0.223384 3 6 0 -2.646980 1.225539 -0.343013 4 6 0 -1.386963 0.839723 -0.785905 5 6 0 -0.937076 -0.503991 -0.682024 6 8 0 0.240206 -0.894107 -1.107247 7 6 0 -1.853563 -1.413451 -0.092116 8 6 0 -3.113717 -1.010741 0.334987 9 1 0 -3.779865 -1.748507 0.774596 10 1 0 -1.549162 -2.449813 0.015498 11 1 0 -0.725019 1.575548 -1.230863 12 1 0 -2.942378 2.266647 -0.444798 13 1 0 -4.921238 1.746192 1.087240 14 1 0 -5.637506 0.746548 -0.170655 15 1 0 -5.327320 0.060749 1.420599 16 6 0 1.923976 0.270107 -0.331974 17 1 0 2.088814 0.479920 -1.370947 18 1 0 1.167132 0.820063 0.195827 19 6 0 2.520885 -0.984149 0.289670 20 8 0 3.277664 -1.665783 -0.447557 21 8 0 2.205737 -1.221119 1.483759 22 17 0 3.507669 1.758195 0.272519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013824 0.2929746 0.2619413 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 805.8170931285 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1299 1141. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0034 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 0.13110972D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005814 0.000003633 0.000000243 2 6 -0.000005442 0.000003240 0.000000239 3 6 -0.000005895 -0.000007270 -0.000000578 4 6 -0.000005834 -0.000007732 -0.000000517 5 6 -0.000005259 0.000002497 0.000000136 6 8 -0.000005253 0.000002287 0.000000142 7 6 -0.000004543 0.000013095 0.000000894 8 6 -0.000004706 0.000013366 0.000000994 9 1 -0.000004258 0.000021723 0.000001564 10 1 -0.000003964 0.000021125 0.000001502 11 1 -0.000006306 -0.000016069 -0.000001175 12 1 -0.000006348 -0.000015357 -0.000001139 13 1 -0.000001171 -0.000003693 -0.000000274 14 1 -0.000014768 0.000003316 0.000000195 15 1 -0.000001892 0.000011602 0.000000836 16 6 0.000007811 -0.000009127 -0.000000633 17 1 0.000000305 -0.000013372 -0.000000965 18 1 0.000010260 -0.000010898 -0.000000752 19 6 0.000013182 0.000001136 0.000000110 20 8 0.000008893 0.000003561 0.000000278 21 8 0.000021398 0.000006273 0.000000523 22 17 0.000019602 -0.000023338 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023338 RMS 0.000008610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000059 RMS 0.000000013 Search for a saddle point. Step number 64 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=2.827599266D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 -0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 -0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 -0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 -0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 -0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 -0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 -0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 -0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 -0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 -0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00157 -0.00000 0.00000 -0.00000 -0.00000 2.00157 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 -0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 -0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 -0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 -0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63589 -0.00000 0.00000 -0.00005 -0.00005 -0.63594 D2 2.53079 -0.00000 0.00000 -0.00005 -0.00005 2.53073 D3 1.45480 -0.00000 0.00000 -0.00005 -0.00005 1.45475 D4 -1.66170 -0.00000 0.00000 -0.00005 -0.00005 -1.66176 D5 -2.73721 -0.00000 0.00000 -0.00005 -0.00005 -2.73726 D6 0.42947 -0.00000 0.00000 -0.00005 -0.00005 0.42942 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 0.00000 0.00000 0.92450 D24 0.41335 -0.00000 0.00000 0.00000 0.00000 0.41335 D25 0.92919 -0.00000 0.00000 0.00000 0.00000 0.92919 D26 -2.22573 -0.00000 0.00000 -0.00000 -0.00000 -2.22573 D27 -2.73688 -0.00000 0.00000 -0.00000 -0.00000 -2.73688 D28 -2.22104 -0.00000 0.00000 0.00000 0.00000 -2.22104 D29 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.009768D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059025 0.097909 0.034377 2 6 0 -0.018018 0.038489 1.542970 3 6 0 1.191079 -0.069161 2.238079 4 6 0 1.239031 -0.162124 3.624336 5 6 0 0.059219 -0.146608 4.415892 6 8 0 0.078936 -0.249012 5.722843 7 6 0 -1.159067 -0.022296 3.697992 8 6 0 -1.187348 0.058576 2.310461 9 1 0 -2.147598 0.146557 1.808973 10 1 0 -2.085926 0.002431 4.262444 11 1 0 2.197740 -0.256726 4.123860 12 1 0 2.123153 -0.084892 1.679048 13 1 0 0.786520 0.661666 -0.367925 14 1 0 -0.020635 -0.900654 -0.415716 15 1 0 -0.976094 0.574619 -0.319311 16 6 0 1.390642 1.183479 6.732261 17 1 0 1.879204 0.293707 7.079063 18 1 0 1.597506 1.536835 5.739192 19 6 0 0.204875 1.744213 7.503904 20 8 0 -0.075034 1.172894 8.588381 21 8 0 -0.382967 2.729050 6.988290 22 17 0 3.024033 2.478092 7.594762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741112 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092984 2.164983 2.736610 4.101407 4.905831 14 H 1.095987 2.172199 3.033523 4.295836 4.890746 15 H 1.092412 2.161813 3.413405 4.582785 4.900427 16 C 6.938418 5.497642 4.669754 3.390108 2.984524 17 H 7.309081 5.857722 4.903092 3.542985 3.255564 18 H 6.112243 4.739540 3.873267 2.736345 2.636556 19 C 7.653351 6.204185 5.655956 4.444620 3.623843 20 O 8.621301 7.136381 6.593336 5.305731 4.378216 21 O 7.442093 6.084720 5.733420 4.722918 3.883577 22 Cl 8.504701 7.199301 6.208243 5.091293 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391824 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559034 3.381364 3.689616 5.488703 14 H 6.173853 4.357767 3.116630 3.251133 5.192897 15 H 6.188625 4.065527 2.688239 2.466830 4.748853 16 C 2.188956 4.142668 5.240587 6.150862 4.425087 17 H 2.318370 4.556598 5.674380 6.634050 4.872416 18 H 2.344263 3.767769 4.657989 5.604042 4.254745 19 C 2.676001 4.412013 5.634847 6.365443 4.334586 20 O 3.202628 5.149710 6.472343 7.163048 4.911965 21 O 3.268571 4.358704 5.446149 6.050497 4.214826 22 Cl 4.428857 6.239799 7.177300 8.102911 6.583686 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796991 2.556177 0.000000 14 H 5.093484 3.106338 1.759155 0.000000 15 H 5.523235 3.746162 1.765431 1.760292 0.000000 16 C 3.086965 5.261206 7.144921 7.578185 7.463030 17 H 3.022857 5.418764 7.535714 7.823528 7.935211 18 H 2.487255 4.403529 6.222580 6.814883 6.652423 19 C 4.404539 6.399559 7.967177 8.352638 7.997833 20 O 5.209727 7.358867 9.012161 9.239931 8.973116 21 O 4.876460 6.510526 7.730179 8.253808 7.641623 22 Cl 4.495459 6.509696 8.468191 9.211607 9.069553 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926651 0.738707 0.663497 2 6 0 -3.545358 0.315159 0.223384 3 6 0 -2.646979 1.225538 -0.343014 4 6 0 -1.386963 0.839721 -0.785906 5 6 0 -0.937076 -0.503993 -0.682023 6 8 0 0.240206 -0.894109 -1.107246 7 6 0 -1.853563 -1.413452 -0.092114 8 6 0 -3.113717 -1.010741 0.334988 9 1 0 -3.779866 -1.748506 0.774597 10 1 0 -1.549162 -2.449813 0.015500 11 1 0 -0.725019 1.575546 -1.230865 12 1 0 -2.942378 2.266646 -0.444801 13 1 0 -4.921228 1.746173 1.087288 14 1 0 -5.637494 0.746601 -0.170665 15 1 0 -5.327341 0.060720 1.420561 16 6 0 1.923976 0.270107 -0.331973 17 1 0 2.088812 0.479921 -1.370946 18 1 0 1.167131 0.820062 0.195828 19 6 0 2.520886 -0.984149 0.289670 20 8 0 3.277666 -1.665782 -0.447558 21 8 0 2.205739 -1.221120 1.483759 22 17 0 3.507667 1.758196 0.272519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013819 0.2929747 0.2619413 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 805.8170971666 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1429 785. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 1381 1358. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0034 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 0.13110961D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005828 0.000003634 0.000000254 2 6 -0.000005297 0.000003231 0.000000225 3 6 -0.000005901 -0.000007281 -0.000000501 4 6 -0.000005812 -0.000007718 -0.000000653 5 6 -0.000005087 0.000002485 0.000000174 6 8 -0.000005280 0.000002285 0.000000147 7 6 -0.000004571 0.000013079 0.000001002 8 6 -0.000004725 0.000013381 0.000000876 9 1 -0.000004309 0.000021725 0.000001550 10 1 -0.000004028 0.000021124 0.000001535 11 1 -0.000006359 -0.000016061 -0.000001192 12 1 -0.000006404 -0.000015353 -0.000001114 13 1 -0.000001172 -0.000003705 -0.000000269 14 1 -0.000014776 0.000003316 0.000000196 15 1 -0.000001896 0.000011614 0.000000831 16 6 0.000007821 -0.000009128 -0.000000634 17 1 0.000000306 -0.000013375 -0.000000962 18 1 0.000010261 -0.000010898 -0.000000751 19 6 0.000013153 0.000001185 0.000000085 20 8 0.000008896 0.000003541 0.000000301 21 8 0.000021407 0.000006263 0.000000523 22 17 0.000019600 -0.000023344 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023344 RMS 0.000008610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a saddle point. Step number 65 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=1.595945598D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 -0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 0.00000 0.00000 -0.00000 -0.00000 2.62704 R17 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 -0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 -0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00001 0.00001 2.18528 A21 1.52798 0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57884 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63594 0.00000 0.00000 0.00022 0.00022 -0.63572 D2 2.53073 0.00000 0.00000 0.00022 0.00022 2.53096 D3 1.45475 0.00000 0.00000 0.00022 0.00022 1.45497 D4 -1.66176 0.00000 0.00000 0.00022 0.00022 -1.66153 D5 -2.73726 0.00000 0.00000 0.00022 0.00022 -2.73704 D6 0.42942 0.00000 0.00000 0.00022 0.00022 0.42964 D7 -3.10972 -0.00000 0.00000 0.00001 0.00001 -3.10971 D8 0.02745 0.00000 0.00000 0.00001 0.00001 0.02746 D9 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 -0.00001 -0.00001 3.11905 D12 -0.02966 0.00000 0.00000 -0.00001 -0.00001 -0.02967 D13 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 0.00000 0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00001 -0.00001 0.92449 D24 0.41335 -0.00000 0.00000 -0.00001 -0.00001 0.41334 D25 0.92919 -0.00000 0.00000 -0.00002 -0.00002 0.92917 D26 -2.22573 -0.00000 0.00000 -0.00001 -0.00001 -2.22574 D27 -2.73688 -0.00000 0.00000 -0.00001 -0.00001 -2.73689 D28 -2.22104 -0.00000 0.00000 -0.00002 -0.00002 -2.22106 D29 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00001 -0.00001 2.10368 D34 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.115650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059031 0.097906 0.034375 2 6 0 -0.018017 0.038491 1.542968 3 6 0 1.191083 -0.069134 2.238075 4 6 0 1.239039 -0.162099 3.624332 5 6 0 0.059229 -0.146609 4.415890 6 8 0 0.078947 -0.249014 5.722841 7 6 0 -1.159062 -0.022321 3.697991 8 6 0 -1.187347 0.058553 2.310461 9 1 0 -2.147599 0.146515 1.808975 10 1 0 -2.085920 0.002386 4.262445 11 1 0 2.197751 -0.256681 4.123854 12 1 0 2.123156 -0.084843 1.679043 13 1 0 0.786621 0.661492 -0.367938 14 1 0 -0.020845 -0.900669 -0.415710 15 1 0 -0.976010 0.574794 -0.319309 16 6 0 1.390642 1.183481 6.732266 17 1 0 1.879205 0.293711 7.079070 18 1 0 1.597511 1.536839 5.739199 19 6 0 0.204868 1.744210 7.503903 20 8 0 -0.075045 1.172890 8.588378 21 8 0 -0.382974 2.729046 6.988286 22 17 0 3.024023 2.478098 7.594780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539090 1.398813 0.000000 4 C 3.826275 2.439775 1.390198 0.000000 5 C 4.389925 2.879915 2.455600 1.420829 0.000000 6 O 5.700705 4.190871 3.662349 2.399397 1.311105 7 C 3.827088 2.439223 2.767079 2.403300 1.419528 8 C 2.540711 1.398851 2.382954 2.768085 2.455376 9 H 2.741110 2.148849 3.373044 3.854878 3.428121 10 H 4.689774 3.416590 3.852523 3.389631 2.155785 11 H 4.684297 3.414341 2.145861 1.085171 2.161175 12 H 2.738662 2.149034 1.086980 2.138173 3.428402 13 H 1.092984 2.164979 2.736551 4.101367 4.905827 14 H 1.095987 2.172199 3.033611 4.295898 4.890744 15 H 1.092412 2.161816 3.413378 4.582768 4.900434 16 C 6.938427 5.497649 4.669757 3.390107 2.984527 17 H 7.309092 5.857731 4.903102 3.542992 3.255568 18 H 6.112256 4.739550 3.873268 2.736340 2.636561 19 C 7.653352 6.204184 5.655951 4.444614 3.623842 20 O 8.621300 7.136380 6.593334 5.305729 4.378215 21 O 7.442090 6.084716 5.733408 4.722905 3.883575 22 Cl 8.504720 7.199314 6.208249 5.091293 5.077838 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390172 0.000000 9 H 4.520210 2.138712 1.086881 0.000000 10 H 2.623472 1.085489 2.149612 2.458474 0.000000 11 H 2.654458 3.391825 3.853136 4.939970 4.293735 12 H 4.534098 3.853961 3.373231 4.278991 4.939423 13 H 6.198985 4.559064 3.381407 3.689689 5.488749 14 H 6.173850 4.357702 3.116544 3.250985 5.192801 15 H 6.188632 4.065557 2.688282 2.466909 4.748897 16 C 2.188956 4.142677 5.240597 6.150873 4.425097 17 H 2.318369 4.556604 5.674387 6.634057 4.872418 18 H 2.344264 3.767785 4.658005 5.604062 4.254763 19 C 2.676001 4.412018 5.634850 6.365448 4.334594 20 O 3.202628 5.149709 6.472341 7.163046 4.911964 21 O 3.268572 4.358712 5.446154 6.050506 4.214843 22 Cl 4.428857 6.239813 7.177316 8.102931 6.583701 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796929 2.556066 0.000000 14 H 5.093578 3.106494 1.759156 0.000000 15 H 5.523206 3.746113 1.765432 1.760291 0.000000 16 C 3.086958 5.261206 7.144944 7.578228 7.462993 17 H 3.022864 5.418774 7.535711 7.823584 7.935192 18 H 2.487236 4.403524 6.222612 6.814942 6.652373 19 C 4.404529 6.399552 7.967220 8.352640 7.997790 20 O 5.209726 7.358865 9.012192 9.239924 8.973090 21 O 4.876441 6.510509 7.730250 8.253794 7.641560 22 Cl 4.495450 6.509699 8.468230 9.211691 9.069490 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506426 21 22 21 O 0.000000 22 Cl 3.469646 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 -4.926657 0.738705 0.663493 2 6 0 -3.545360 0.315163 0.223385 3 6 0 -2.646976 1.225545 -0.342997 4 6 0 -1.386959 0.839730 -0.785890 5 6 0 -0.937077 -0.503987 -0.682023 6 8 0 0.240204 -0.894104 -1.107244 7 6 0 -1.853570 -1.413451 -0.092129 8 6 0 -3.113724 -1.010741 0.334974 9 1 0 -3.779877 -1.748510 0.774571 10 1 0 -1.549174 -2.449814 0.015474 11 1 0 -0.725011 1.575559 -1.230835 12 1 0 -2.942370 2.266655 -0.444770 13 1 0 -4.921271 1.746250 1.087093 14 1 0 -5.637545 0.746396 -0.170633 15 1 0 -5.327266 0.060836 1.420705 16 6 0 1.923980 0.270106 -0.331975 17 1 0 2.088819 0.479913 -1.370949 18 1 0 1.167138 0.820069 0.195822 19 6 0 2.520882 -0.984150 0.289676 20 8 0 3.277658 -1.665791 -0.447548 21 8 0 2.205732 -1.221112 1.483765 22 17 0 3.507681 1.758188 0.272509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013864 0.2929741 0.2619408 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 805.8169771164 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1563 443. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0034 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 0.13110976D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005819 0.000003634 0.000000241 2 6 -0.000005449 0.000003247 0.000000216 3 6 -0.000005869 -0.000007282 -0.000000553 4 6 -0.000005811 -0.000007738 -0.000000545 5 6 -0.000005260 0.000002517 0.000000136 6 8 -0.000005222 0.000002299 0.000000174 7 6 -0.000004550 0.000013103 0.000000910 8 6 -0.000004729 0.000013371 0.000000982 9 1 -0.000004261 0.000021726 0.000001564 10 1 -0.000003968 0.000021129 0.000001505 11 1 -0.000006310 -0.000016076 -0.000001171 12 1 -0.000006349 -0.000015361 -0.000001140 13 1 -0.000001172 -0.000003686 -0.000000274 14 1 -0.000014764 0.000003312 0.000000196 15 1 -0.000001898 0.000011599 0.000000838 16 6 0.000007816 -0.000009123 -0.000000647 17 1 0.000000309 -0.000013388 -0.000000980 18 1 0.000010258 -0.000010897 -0.000000770 19 6 0.000013197 0.000001119 0.000000158 20 8 0.000008862 0.000003548 0.000000286 21 8 0.000021393 0.000006249 0.000000514 22 17 0.000019595 -0.000023305 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023305 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000079 RMS 0.000000020 Search for a saddle point. Step number 66 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01022 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23411 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=4.453035163D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006724 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 -0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 -0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 -0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62704 -0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 -0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 -0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94651 0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 0.00000 0.00000 -0.00000 -0.00000 2.00157 A20 2.18528 -0.00000 0.00000 -0.00001 -0.00001 2.18527 A21 1.52798 -0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 -0.00000 0.00000 0.00000 0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57884 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 -0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63572 -0.00000 0.00000 -0.00022 -0.00022 -0.63594 D2 2.53096 -0.00000 0.00000 -0.00022 -0.00022 2.53073 D3 1.45497 -0.00000 0.00000 -0.00022 -0.00022 1.45475 D4 -1.66153 -0.00000 0.00000 -0.00023 -0.00023 -1.66176 D5 -2.73704 -0.00000 0.00000 -0.00022 -0.00022 -2.73726 D6 0.42964 -0.00000 0.00000 -0.00022 -0.00022 0.42941 D7 -3.10971 0.00000 0.00000 -0.00001 -0.00001 -3.10972 D8 0.02746 -0.00000 0.00000 -0.00001 -0.00001 0.02745 D9 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00001 0.00001 3.11905 D12 -0.02967 -0.00000 0.00000 0.00001 0.00001 -0.02966 D13 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 -0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92449 0.00000 0.00000 0.00002 0.00002 0.92451 D24 0.41334 0.00000 0.00000 0.00002 0.00002 0.41336 D25 0.92917 0.00000 0.00000 0.00002 0.00002 0.92919 D26 -2.22574 0.00000 0.00000 0.00002 0.00002 -2.22572 D27 -2.73689 0.00000 0.00000 0.00002 0.00002 -2.73687 D28 -2.22106 0.00000 0.00000 0.00002 0.00002 -2.22104 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 0.00000 0.00000 0.00001 0.00001 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 -0.00000 0.00000 -0.00000 -0.00000 2.99490 D43 -0.15024 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 -0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.798367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059025 0.097909 0.034377 2 6 0 -0.018017 0.038489 1.542970 3 6 0 1.191079 -0.069164 2.238079 4 6 0 1.239032 -0.162127 3.624335 5 6 0 0.059220 -0.146608 4.415892 6 8 0 0.078937 -0.249013 5.722843 7 6 0 -1.159066 -0.022294 3.697992 8 6 0 -1.187348 0.058578 2.310461 9 1 0 -2.147597 0.146562 1.808974 10 1 0 -2.085925 0.002435 4.262445 11 1 0 2.197740 -0.256732 4.123860 12 1 0 2.123154 -0.084896 1.679048 13 1 0 0.786519 0.661667 -0.367925 14 1 0 -0.020634 -0.900654 -0.415716 15 1 0 -0.976094 0.574619 -0.319310 16 6 0 1.390641 1.183481 6.732260 17 1 0 1.879206 0.293710 7.079060 18 1 0 1.597503 1.536837 5.739191 19 6 0 0.204874 1.744210 7.503905 20 8 0 -0.075032 1.172890 8.588382 21 8 0 -0.382972 2.729047 6.988293 22 17 0 3.024030 2.478097 7.594759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741112 2.148848 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092985 2.164983 2.736611 4.101408 4.905831 14 H 1.095987 2.172199 3.033522 4.295835 4.890746 15 H 1.092412 2.161813 3.413406 4.582785 4.900427 16 C 6.938416 5.497641 4.669754 3.390109 2.984523 17 H 7.309079 5.857721 4.903091 3.542984 3.255564 18 H 6.112241 4.739538 3.873268 2.736347 2.636555 19 C 7.653352 6.204185 5.655957 4.444622 3.623843 20 O 8.621301 7.136382 6.593336 5.305732 4.378216 21 O 7.442094 6.084721 5.733424 4.722922 3.883577 22 Cl 8.504698 7.199298 6.208242 5.091293 5.077832 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391824 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559034 3.381364 3.689615 5.488702 14 H 6.173853 4.357768 3.116631 3.251134 5.192898 15 H 6.188625 4.065526 2.688238 2.466829 4.748853 16 C 2.188955 4.142666 5.240585 6.150859 4.425084 17 H 2.318370 4.556597 5.674379 6.634049 4.872415 18 H 2.344263 3.767765 4.657985 5.604038 4.254739 19 C 2.676001 4.412011 5.634846 6.365441 4.334582 20 O 3.202628 5.149709 6.472343 7.163047 4.911964 21 O 3.268571 4.358701 5.446148 6.050493 4.214820 22 Cl 4.428857 6.239795 7.177296 8.102906 6.583681 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796992 2.556178 0.000000 14 H 5.093483 3.106336 1.759155 0.000000 15 H 5.523235 3.746163 1.765431 1.760292 0.000000 16 C 3.086968 5.261207 7.144920 7.578184 7.463028 17 H 3.022856 5.418762 7.535711 7.823527 7.935209 18 H 2.487261 4.403531 6.222578 6.814881 6.652421 19 C 4.404542 6.399562 7.967178 8.352638 7.997833 20 O 5.209728 7.358868 9.012162 9.239931 8.973117 21 O 4.876466 6.510531 7.730182 8.253809 7.641624 22 Cl 4.495463 6.509697 8.468188 9.211604 9.069549 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519547 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926651 0.738706 0.663498 2 6 0 -3.545358 0.315159 0.223384 3 6 0 -2.646981 1.225537 -0.343018 4 6 0 -1.386965 0.839720 -0.785910 5 6 0 -0.937076 -0.503993 -0.682023 6 8 0 0.240206 -0.894109 -1.107246 7 6 0 -1.853560 -1.413451 -0.092111 8 6 0 -3.113715 -1.010740 0.334992 9 1 0 -3.779862 -1.748506 0.774604 10 1 0 -1.549159 -2.449812 0.015507 11 1 0 -0.725022 1.575544 -1.230872 12 1 0 -2.942380 2.266644 -0.444808 13 1 0 -4.921228 1.746172 1.087288 14 1 0 -5.637494 0.746599 -0.170665 15 1 0 -5.327340 0.060720 1.420562 16 6 0 1.923975 0.270108 -0.331973 17 1 0 2.088811 0.479923 -1.370945 18 1 0 1.167129 0.820061 0.195829 19 6 0 2.520887 -0.984149 0.289668 20 8 0 3.277667 -1.665779 -0.447562 21 8 0 2.205741 -1.221122 1.483756 22 17 0 3.507664 1.758198 0.272522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013813 0.2929747 0.2619413 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 805.8171195009 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1358 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 1336 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0034 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 0.13110963D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005793 0.000003638 0.000000242 2 6 -0.000005382 0.000003237 0.000000218 3 6 -0.000005880 -0.000007266 -0.000000577 4 6 -0.000005822 -0.000007730 -0.000000547 5 6 -0.000005183 0.000002480 0.000000185 6 8 -0.000005277 0.000002279 0.000000131 7 6 -0.000004578 0.000013086 0.000000889 8 6 -0.000004737 0.000013369 0.000000991 9 1 -0.000004273 0.000021721 0.000001561 10 1 -0.000003985 0.000021120 0.000001514 11 1 -0.000006322 -0.000016062 -0.000001183 12 1 -0.000006368 -0.000015352 -0.000001130 13 1 -0.000001182 -0.000003704 -0.000000267 14 1 -0.000014770 0.000003315 0.000000196 15 1 -0.000001904 0.000011611 0.000000831 16 6 0.000007826 -0.000009125 -0.000000625 17 1 0.000000308 -0.000013374 -0.000000956 18 1 0.000010265 -0.000010897 -0.000000753 19 6 0.000013145 0.000001146 0.000000136 20 8 0.000008919 0.000003562 0.000000262 21 8 0.000021391 0.000006306 0.000000506 22 17 0.000019601 -0.000023358 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023358 RMS 0.000008610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000061 RMS 0.000000016 Search for a saddle point. Step number 67 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21766 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=1.274501338D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 -0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 -0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 -0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 -0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 -0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63594 -0.00000 0.00000 0.00006 0.00006 -0.63589 D2 2.53073 -0.00000 0.00000 0.00006 0.00006 2.53079 D3 1.45475 0.00000 0.00000 0.00006 0.00006 1.45481 D4 -1.66176 0.00000 0.00000 0.00006 0.00006 -1.66170 D5 -2.73726 0.00000 0.00000 0.00006 0.00006 -2.73721 D6 0.42941 -0.00000 0.00000 0.00006 0.00006 0.42947 D7 -3.10972 -0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92451 -0.00000 0.00000 -0.00001 -0.00001 0.92450 D24 0.41336 -0.00000 0.00000 -0.00001 -0.00001 0.41335 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92918 D26 -2.22572 -0.00000 0.00000 -0.00001 -0.00001 -2.22573 D27 -2.73687 -0.00000 0.00000 -0.00001 -0.00001 -2.73688 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22105 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10369 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99490 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15025 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.980775D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059027 0.097908 0.034376 2 6 0 -0.018018 0.038490 1.542969 3 6 0 1.191080 -0.069153 2.238078 4 6 0 1.239033 -0.162116 3.624335 5 6 0 0.059221 -0.146607 4.415891 6 8 0 0.078938 -0.249011 5.722843 7 6 0 -1.159067 -0.022303 3.697991 8 6 0 -1.187349 0.058569 2.310461 9 1 0 -2.147598 0.146544 1.808973 10 1 0 -2.085925 0.002418 4.262444 11 1 0 2.197742 -0.256712 4.123859 12 1 0 2.123154 -0.084877 1.679047 13 1 0 0.786545 0.661623 -0.367929 14 1 0 -0.020687 -0.900658 -0.415715 15 1 0 -0.976074 0.574662 -0.319311 16 6 0 1.390642 1.183479 6.732263 17 1 0 1.879203 0.293707 7.079065 18 1 0 1.597508 1.536835 5.739194 19 6 0 0.204874 1.744213 7.503904 20 8 0 -0.075037 1.172894 8.588380 21 8 0 -0.382967 2.729050 6.988289 22 17 0 3.024032 2.478090 7.594768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145861 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428402 13 H 1.092984 2.164982 2.736595 4.101397 4.905830 14 H 1.095987 2.172199 3.033545 4.295851 4.890746 15 H 1.092412 2.161814 3.413398 4.582781 4.900429 16 C 6.938421 5.497644 4.669755 3.390107 2.984525 17 H 7.309084 5.857725 4.903095 3.542987 3.255566 18 H 6.112247 4.739543 3.873267 2.736343 2.636558 19 C 7.653352 6.204185 5.655954 4.444618 3.623843 20 O 8.621301 7.136381 6.593335 5.305731 4.378216 21 O 7.442093 6.084720 5.733417 4.722914 3.883577 22 Cl 8.504707 7.199305 6.208244 5.091292 5.077834 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520210 2.138713 1.086880 0.000000 10 H 2.623473 1.085488 2.149612 2.458474 0.000000 11 H 2.654457 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198988 4.559042 3.381375 3.689634 5.488714 14 H 6.173853 4.357751 3.116609 3.251096 5.192873 15 H 6.188627 4.065534 2.688250 2.466850 4.748864 16 C 2.188956 4.142672 5.240591 6.150867 4.425091 17 H 2.318370 4.556600 5.674383 6.634053 4.872417 18 H 2.344264 3.767775 4.657995 5.604050 4.254752 19 C 2.676001 4.412016 5.634850 6.365446 4.334590 20 O 3.202628 5.149710 6.472343 7.163048 4.911966 21 O 3.268572 4.358708 5.446153 6.050502 4.214834 22 Cl 4.428857 6.239804 7.177306 8.102919 6.583692 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796975 2.556149 0.000000 14 H 5.093508 3.106377 1.759156 0.000000 15 H 5.523228 3.746150 1.765432 1.760292 0.000000 16 C 3.086961 5.261206 7.144927 7.578196 7.463022 17 H 3.022858 5.418767 7.535714 7.823542 7.935207 18 H 2.487248 4.403527 6.222589 6.814898 6.652412 19 C 4.404535 6.399556 7.967188 8.352639 7.997823 20 O 5.209726 7.358866 9.012169 9.239929 8.973110 21 O 4.876453 6.510520 7.730197 8.253805 7.641609 22 Cl 4.495455 6.509696 8.468202 9.211628 9.069539 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926653 0.738707 0.663496 2 6 0 -3.545359 0.315160 0.223384 3 6 0 -2.646978 1.225540 -0.343008 4 6 0 -1.386961 0.839724 -0.785900 5 6 0 -0.937076 -0.503991 -0.682022 6 8 0 0.240206 -0.894108 -1.107244 7 6 0 -1.853566 -1.413452 -0.092119 8 6 0 -3.113720 -1.010741 0.334983 9 1 0 -3.779871 -1.748508 0.774587 10 1 0 -1.549167 -2.449814 0.015491 11 1 0 -0.725016 1.575550 -1.230854 12 1 0 -2.942374 2.266649 -0.444790 13 1 0 -4.921239 1.746192 1.087240 14 1 0 -5.637507 0.746552 -0.170658 15 1 0 -5.327324 0.060749 1.420595 16 6 0 1.923977 0.270106 -0.331974 17 1 0 2.088814 0.479918 -1.370947 18 1 0 1.167133 0.820064 0.195826 19 6 0 2.520885 -0.984149 0.289672 20 8 0 3.277663 -1.665785 -0.447555 21 8 0 2.205738 -1.221117 1.483761 22 17 0 3.507671 1.758194 0.272515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013834 0.2929745 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 805.8170450880 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1603 1251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0034 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 0.13110961D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005832 0.000003634 0.000000247 2 6 -0.000005389 0.000003246 0.000000188 3 6 -0.000005859 -0.000007284 -0.000000510 4 6 -0.000005811 -0.000007735 -0.000000603 5 6 -0.000005184 0.000002494 0.000000184 6 8 -0.000005257 0.000002289 0.000000150 7 6 -0.000004556 0.000013095 0.000000959 8 6 -0.000004744 0.000013378 0.000000932 9 1 -0.000004285 0.000021726 0.000001555 10 1 -0.000003996 0.000021127 0.000001519 11 1 -0.000006329 -0.000016069 -0.000001182 12 1 -0.000006369 -0.000015357 -0.000001130 13 1 -0.000001166 -0.000003689 -0.000000274 14 1 -0.000014766 0.000003311 0.000000195 15 1 -0.000001896 0.000011604 0.000000836 16 6 0.000007799 -0.000009125 -0.000000632 17 1 0.000000309 -0.000013376 -0.000000967 18 1 0.000010261 -0.000010895 -0.000000760 19 6 0.000013166 0.000001148 0.000000122 20 8 0.000008894 0.000003561 0.000000270 21 8 0.000021408 0.000006249 0.000000526 22 17 0.000019601 -0.000023329 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023329 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000007 Search for a saddle point. Step number 68 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=8.153200337D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 -0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 -0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 -0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 -0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 -0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 0.00000 0.00000 -0.00000 -0.00000 2.00157 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 -0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63589 -0.00000 0.00000 -0.00009 -0.00009 -0.63598 D2 2.53079 -0.00000 0.00000 -0.00009 -0.00009 2.53070 D3 1.45481 -0.00000 0.00000 -0.00009 -0.00009 1.45471 D4 -1.66170 -0.00000 0.00000 -0.00009 -0.00009 -1.66180 D5 -2.73721 -0.00000 0.00000 -0.00009 -0.00009 -2.73730 D6 0.42947 -0.00000 0.00000 -0.00009 -0.00009 0.42938 D7 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 -0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 -0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92450 0.00000 0.00000 0.00001 0.00001 0.92450 D24 0.41335 0.00000 0.00000 0.00001 0.00001 0.41336 D25 0.92918 0.00000 0.00000 0.00001 0.00001 0.92919 D26 -2.22573 0.00000 0.00000 0.00001 0.00001 -2.22573 D27 -2.73688 0.00000 0.00000 0.00001 0.00001 -2.73688 D28 -2.22105 0.00000 0.00000 0.00001 0.00001 -2.22104 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15025 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.392898D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059024 0.097909 0.034377 2 6 0 -0.018018 0.038489 1.542970 3 6 0 1.191078 -0.069165 2.238079 4 6 0 1.239030 -0.162128 3.624336 5 6 0 0.059218 -0.146607 4.415892 6 8 0 0.078934 -0.249011 5.722844 7 6 0 -1.159068 -0.022292 3.697992 8 6 0 -1.187349 0.058579 2.310461 9 1 0 -2.147598 0.146563 1.808973 10 1 0 -2.085927 0.002437 4.262444 11 1 0 2.197738 -0.256733 4.123861 12 1 0 2.123153 -0.084899 1.679049 13 1 0 0.786501 0.661697 -0.367923 14 1 0 -0.020598 -0.900652 -0.415717 15 1 0 -0.976110 0.574588 -0.319311 16 6 0 1.390642 1.183478 6.732260 17 1 0 1.879203 0.293706 7.079063 18 1 0 1.597507 1.536834 5.739191 19 6 0 0.204876 1.744214 7.503903 20 8 0 -0.075034 1.172896 8.588380 21 8 0 -0.382965 2.729052 6.988289 22 17 0 3.024035 2.478089 7.594762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827090 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398849 2.382955 2.768085 2.455376 9 H 2.741112 2.148847 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092985 2.164983 2.736620 4.101414 4.905832 14 H 1.095987 2.172199 3.033508 4.295825 4.890747 15 H 1.092412 2.161812 3.413410 4.582788 4.900426 16 C 6.938417 5.497641 4.669754 3.390109 2.984524 17 H 7.309080 5.857722 4.903092 3.542985 3.255564 18 H 6.112242 4.739539 3.873267 2.736346 2.636556 19 C 7.653351 6.204185 5.655956 4.444621 3.623842 20 O 8.621300 7.136381 6.593336 5.305732 4.378216 21 O 7.442092 6.084720 5.733421 4.722919 3.883576 22 Cl 8.504700 7.199300 6.208243 5.091293 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652731 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458475 0.000000 11 H 2.654456 3.391824 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559029 3.381357 3.689604 5.488695 14 H 6.173854 4.357778 3.116645 3.251158 5.192913 15 H 6.188624 4.065521 2.688232 2.466816 4.748846 16 C 2.188955 4.142667 5.240586 6.150861 4.425086 17 H 2.318370 4.556598 5.674380 6.634050 4.872415 18 H 2.344263 3.767768 4.657988 5.604041 4.254743 19 C 2.676001 4.412012 5.634847 6.365442 4.334584 20 O 3.202628 5.149709 6.472343 7.163047 4.911964 21 O 3.268571 4.358702 5.446148 6.050495 4.214823 22 Cl 4.428857 6.239797 7.177299 8.102910 6.583685 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.797002 2.556196 0.000000 14 H 5.093468 3.106311 1.759155 0.000000 15 H 5.523240 3.746171 1.765431 1.760292 0.000000 16 C 3.086966 5.261207 7.144918 7.578178 7.463037 17 H 3.022857 5.418764 7.535716 7.823520 7.935215 18 H 2.487258 4.403530 6.222575 6.814873 6.652434 19 C 4.404540 6.399560 7.967169 8.352637 7.997840 20 O 5.209728 7.358867 9.012155 9.239932 8.973120 21 O 4.876462 6.510528 7.730166 8.253809 7.641633 22 Cl 4.495461 6.509696 8.468187 9.211593 9.069566 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926651 0.738708 0.663498 2 6 0 -3.545358 0.315159 0.223384 3 6 0 -2.646980 1.225537 -0.343016 4 6 0 -1.386964 0.839721 -0.785908 5 6 0 -0.937076 -0.503993 -0.682023 6 8 0 0.240206 -0.894109 -1.107246 7 6 0 -1.853562 -1.413452 -0.092113 8 6 0 -3.113716 -1.010741 0.334989 9 1 0 -3.779865 -1.748506 0.774599 10 1 0 -1.549161 -2.449813 0.015502 11 1 0 -0.725020 1.575545 -1.230868 12 1 0 -2.942379 2.266645 -0.444804 13 1 0 -4.921221 1.746159 1.087324 14 1 0 -5.637485 0.746638 -0.170671 15 1 0 -5.327355 0.060699 1.420535 16 6 0 1.923976 0.270107 -0.331973 17 1 0 2.088812 0.479921 -1.370946 18 1 0 1.167130 0.820062 0.195828 19 6 0 2.520886 -0.984149 0.289669 20 8 0 3.277666 -1.665781 -0.447559 21 8 0 2.205739 -1.221120 1.483758 22 17 0 3.507666 1.758197 0.272520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013815 0.2929747 0.2619413 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 805.8171032236 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1299 1141. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-14 for 1332 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0034 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 0.13110947D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005804 0.000003635 0.000000245 2 6 -0.000005381 0.000003233 0.000000248 3 6 -0.000005907 -0.000007270 -0.000000569 4 6 -0.000005832 -0.000007724 -0.000000555 5 6 -0.000005192 0.000002489 0.000000148 6 8 -0.000005267 0.000002284 0.000000139 7 6 -0.000004556 0.000013087 0.000000917 8 6 -0.000004706 0.000013370 0.000000965 9 1 -0.000004276 0.000021722 0.000001560 10 1 -0.000003986 0.000021122 0.000001513 11 1 -0.000006325 -0.000016064 -0.000001182 12 1 -0.000006371 -0.000015354 -0.000001128 13 1 -0.000001179 -0.000003703 -0.000000269 14 1 -0.000014771 0.000003317 0.000000195 15 1 -0.000001899 0.000011609 0.000000832 16 6 0.000007828 -0.000009129 -0.000000636 17 1 0.000000305 -0.000013373 -0.000000961 18 1 0.000010261 -0.000010899 -0.000000749 19 6 0.000013169 0.000001146 0.000000113 20 8 0.000008899 0.000003553 0.000000286 21 8 0.000021390 0.000006293 0.000000512 22 17 0.000019600 -0.000023346 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023346 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000010 Search for a saddle point. Step number 69 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33361 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=2.836272883D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 -0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 -0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 -0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 -0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 -0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 -0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 -0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63598 0.00000 0.00000 0.00007 0.00007 -0.63591 D2 2.53070 -0.00000 0.00000 0.00007 0.00007 2.53076 D3 1.45471 0.00000 0.00000 0.00007 0.00007 1.45478 D4 -1.66180 0.00000 0.00000 0.00007 0.00007 -1.66173 D5 -2.73730 0.00000 0.00000 0.00007 0.00007 -2.73723 D6 0.42938 0.00000 0.00000 0.00007 0.00007 0.42945 D7 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02966 D13 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00001 -0.00001 0.92450 D24 0.41336 -0.00000 0.00000 -0.00001 -0.00001 0.41335 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92918 D26 -2.22573 -0.00000 0.00000 -0.00001 -0.00001 -2.22573 D27 -2.73688 -0.00000 0.00000 -0.00001 -0.00001 -2.73688 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.046446D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059026 0.097908 0.034376 2 6 0 -0.018018 0.038489 1.542969 3 6 0 1.191079 -0.069155 2.238078 4 6 0 1.239031 -0.162117 3.624335 5 6 0 0.059220 -0.146607 4.415891 6 8 0 0.078936 -0.249010 5.722843 7 6 0 -1.159068 -0.022301 3.697991 8 6 0 -1.187349 0.058570 2.310460 9 1 0 -2.147599 0.146547 1.808972 10 1 0 -2.085926 0.002421 4.262443 11 1 0 2.197740 -0.256715 4.123859 12 1 0 2.123153 -0.084880 1.679048 13 1 0 0.786531 0.661645 -0.367927 14 1 0 -0.020660 -0.900657 -0.415716 15 1 0 -0.976085 0.574639 -0.319312 16 6 0 1.390643 1.183478 6.732263 17 1 0 1.879202 0.293705 7.079066 18 1 0 1.597511 1.536833 5.739195 19 6 0 0.204875 1.744214 7.503903 20 8 0 -0.075038 1.172897 8.588379 21 8 0 -0.382963 2.729053 6.988287 22 17 0 3.024035 2.478086 7.594769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826274 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428402 13 H 1.092984 2.164982 2.736602 4.101402 4.905830 14 H 1.095987 2.172199 3.033534 4.295844 4.890746 15 H 1.092412 2.161813 3.413402 4.582783 4.900428 16 C 6.938421 5.497645 4.669755 3.390107 2.984525 17 H 7.309085 5.857726 4.903095 3.542987 3.255566 18 H 6.112248 4.739544 3.873267 2.736343 2.636559 19 C 7.653352 6.204185 5.655954 4.444618 3.623843 20 O 8.621300 7.136381 6.593335 5.305730 4.378216 21 O 7.442092 6.084719 5.733416 4.722913 3.883576 22 Cl 8.504708 7.199306 6.208245 5.091293 5.077835 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520210 2.138713 1.086880 0.000000 10 H 2.623473 1.085488 2.149612 2.458474 0.000000 11 H 2.654457 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198989 4.559038 3.381370 3.689626 5.488709 14 H 6.173853 4.357759 3.116619 3.251113 5.192884 15 H 6.188626 4.065531 2.688245 2.466840 4.748859 16 C 2.188956 4.142672 5.240591 6.150867 4.425092 17 H 2.318370 4.556601 5.674383 6.634053 4.872417 18 H 2.344264 3.767776 4.657996 5.604051 4.254753 19 C 2.676001 4.412016 5.634850 6.365447 4.334591 20 O 3.202628 5.149710 6.472343 7.163048 4.911966 21 O 3.268572 4.358708 5.446153 6.050503 4.214835 22 Cl 4.428857 6.239805 7.177307 8.102920 6.583693 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796983 2.556162 0.000000 14 H 5.093496 3.106358 1.759155 0.000000 15 H 5.523231 3.746156 1.765431 1.760292 0.000000 16 C 3.086961 5.261206 7.144926 7.578192 7.463028 17 H 3.022859 5.418767 7.535716 7.823537 7.935211 18 H 2.487247 4.403527 6.222586 6.814892 6.652421 19 C 4.404534 6.399556 7.967182 8.352638 7.997828 20 O 5.209726 7.358866 9.012164 9.239930 8.973113 21 O 4.876452 6.510519 7.730187 8.253806 7.641616 22 Cl 4.495455 6.509696 8.468201 9.211620 9.069551 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469646 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 -4.926653 0.738708 0.663496 2 6 0 -3.545359 0.315160 0.223383 3 6 0 -2.646978 1.225540 -0.343008 4 6 0 -1.386961 0.839724 -0.785900 5 6 0 -0.937077 -0.503991 -0.682022 6 8 0 0.240205 -0.894108 -1.107244 7 6 0 -1.853566 -1.413452 -0.092120 8 6 0 -3.113720 -1.010741 0.334982 9 1 0 -3.779871 -1.748508 0.774586 10 1 0 -1.549168 -2.449814 0.015490 11 1 0 -0.725015 1.575550 -1.230853 12 1 0 -2.942374 2.266649 -0.444789 13 1 0 -4.921234 1.746182 1.087266 14 1 0 -5.637500 0.746579 -0.170663 15 1 0 -5.327334 0.060734 1.420576 16 6 0 1.923977 0.270106 -0.331974 17 1 0 2.088814 0.479917 -1.370948 18 1 0 1.167134 0.820065 0.195826 19 6 0 2.520884 -0.984149 0.289672 20 8 0 3.277663 -1.665785 -0.447554 21 8 0 2.205737 -1.221116 1.483762 22 17 0 3.507672 1.758193 0.272514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013835 0.2929744 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 805.8170399752 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1474 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-14 for 1375 1358. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0034 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 0.13110949D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005827 0.000003635 0.000000244 2 6 -0.000005403 0.000003247 0.000000186 3 6 -0.000005854 -0.000007281 -0.000000523 4 6 -0.000005803 -0.000007737 -0.000000589 5 6 -0.000005193 0.000002498 0.000000189 6 8 -0.000005252 0.000002289 0.000000155 7 6 -0.000004567 0.000013095 0.000000935 8 6 -0.000004753 0.000013376 0.000000949 9 1 -0.000004276 0.000021725 0.000001559 10 1 -0.000003990 0.000021127 0.000001517 11 1 -0.000006325 -0.000016070 -0.000001179 12 1 -0.000006364 -0.000015358 -0.000001132 13 1 -0.000001166 -0.000003690 -0.000000273 14 1 -0.000014767 0.000003310 0.000000196 15 1 -0.000001896 0.000011604 0.000000837 16 6 0.000007808 -0.000009123 -0.000000634 17 1 0.000000312 -0.000013383 -0.000000968 18 1 0.000010262 -0.000010895 -0.000000767 19 6 0.000013159 0.000001154 0.000000134 20 8 0.000008891 0.000003552 0.000000277 21 8 0.000021406 0.000006252 0.000000519 22 17 0.000019599 -0.000023328 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023328 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000040 RMS 0.000000007 Search for a saddle point. Step number 70 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01022 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23411 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=1.700029006D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 -0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 -0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 -0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 -0.00000 0.00000 -0.00000 -0.00000 2.00157 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 -0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 0.00000 0.00000 0.00000 0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 -0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63591 -0.00000 0.00000 -0.00007 -0.00007 -0.63598 D2 2.53076 -0.00000 0.00000 -0.00007 -0.00007 2.53069 D3 1.45478 -0.00000 0.00000 -0.00007 -0.00007 1.45471 D4 -1.66173 -0.00000 0.00000 -0.00007 -0.00007 -1.66180 D5 -2.73723 -0.00000 0.00000 -0.00007 -0.00007 -2.73730 D6 0.42945 -0.00000 0.00000 -0.00007 -0.00007 0.42938 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 -0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02966 -0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 -0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92450 0.00000 0.00000 0.00001 0.00001 0.92450 D24 0.41335 0.00000 0.00000 0.00001 0.00001 0.41335 D25 0.92918 0.00000 0.00000 0.00001 0.00001 0.92919 D26 -2.22573 0.00000 0.00000 0.00001 0.00001 -2.22573 D27 -2.73688 0.00000 0.00000 0.00001 0.00001 -2.73688 D28 -2.22105 0.00000 0.00000 0.00001 0.00001 -2.22104 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 -0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15024 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 -0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.447778D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059024 0.097909 0.034377 2 6 0 -0.018019 0.038489 1.542970 3 6 0 1.191078 -0.069164 2.238080 4 6 0 1.239029 -0.162126 3.624336 5 6 0 0.059217 -0.146607 4.415892 6 8 0 0.078933 -0.249010 5.722844 7 6 0 -1.159069 -0.022293 3.697992 8 6 0 -1.187349 0.058578 2.310461 9 1 0 -2.147598 0.146561 1.808972 10 1 0 -2.085928 0.002436 4.262444 11 1 0 2.197737 -0.256731 4.123861 12 1 0 2.123153 -0.084897 1.679049 13 1 0 0.786500 0.661698 -0.367923 14 1 0 -0.020596 -0.900652 -0.415717 15 1 0 -0.976111 0.574586 -0.319312 16 6 0 1.390643 1.183477 6.732261 17 1 0 1.879202 0.293705 7.079063 18 1 0 1.597508 1.536833 5.739192 19 6 0 0.204877 1.744215 7.503903 20 8 0 -0.075034 1.172897 8.588380 21 8 0 -0.382962 2.729053 6.988288 22 17 0 3.024037 2.478086 7.594763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827090 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398849 2.382955 2.768085 2.455376 9 H 2.741112 2.148847 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155784 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092985 2.164983 2.736621 4.101415 4.905832 14 H 1.095987 2.172199 3.033507 4.295824 4.890747 15 H 1.092412 2.161812 3.413410 4.582788 4.900426 16 C 6.938418 5.497642 4.669754 3.390108 2.984524 17 H 7.309081 5.857723 4.903092 3.542985 3.255565 18 H 6.112243 4.739540 3.873267 2.736345 2.636556 19 C 7.653351 6.204185 5.655955 4.444620 3.623843 20 O 8.621301 7.136381 6.593336 5.305731 4.378216 21 O 7.442092 6.084720 5.733420 4.722918 3.883576 22 Cl 8.504701 7.199301 6.208243 5.091293 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652731 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391824 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559029 3.381357 3.689603 5.488694 14 H 6.173854 4.357779 3.116646 3.251159 5.192914 15 H 6.188624 4.065521 2.688231 2.466816 4.748845 16 C 2.188956 4.142668 5.240588 6.150863 4.425087 17 H 2.318370 4.556599 5.674381 6.634051 4.872416 18 H 2.344264 3.767770 4.657990 5.604043 4.254746 19 C 2.676001 4.412013 5.634848 6.365444 4.334586 20 O 3.202628 5.149710 6.472343 7.163048 4.911965 21 O 3.268571 4.358704 5.446150 6.050498 4.214827 22 Cl 4.428857 6.239799 7.177301 8.102912 6.583687 11 12 13 14 15 11 H 0.000000 12 H 2.451977 0.000000 13 H 4.797002 2.556197 0.000000 14 H 5.093467 3.106310 1.759155 0.000000 15 H 5.523240 3.746171 1.765431 1.760292 0.000000 16 C 3.086965 5.261206 7.144918 7.578178 7.463039 17 H 3.022857 5.418764 7.535717 7.823520 7.935216 18 H 2.487255 4.403529 6.222576 6.814874 6.652436 19 C 4.404539 6.399559 7.967169 8.352637 7.997841 20 O 5.209727 7.358867 9.012155 9.239932 8.973120 21 O 4.876460 6.510526 7.730165 8.253809 7.641634 22 Cl 4.495459 6.509696 8.468188 9.211594 9.069569 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469646 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 -4.926651 0.738708 0.663498 2 6 0 -3.545358 0.315159 0.223383 3 6 0 -2.646979 1.225538 -0.343014 4 6 0 -1.386963 0.839721 -0.785906 5 6 0 -0.937076 -0.503993 -0.682023 6 8 0 0.240206 -0.894109 -1.107246 7 6 0 -1.853563 -1.413452 -0.092115 8 6 0 -3.113717 -1.010741 0.334987 9 1 0 -3.779867 -1.748507 0.774596 10 1 0 -1.549163 -2.449814 0.015499 11 1 0 -0.725019 1.575546 -1.230865 12 1 0 -2.942377 2.266646 -0.444801 13 1 0 -4.921221 1.746158 1.087326 14 1 0 -5.637484 0.746641 -0.170672 15 1 0 -5.327356 0.060698 1.420532 16 6 0 1.923976 0.270107 -0.331973 17 1 0 2.088812 0.479920 -1.370946 18 1 0 1.167131 0.820062 0.195827 19 6 0 2.520886 -0.984149 0.289670 20 8 0 3.277665 -1.665782 -0.447557 21 8 0 2.205739 -1.221119 1.483759 22 17 0 3.507667 1.758196 0.272518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013819 0.2929746 0.2619413 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 805.8170865897 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1633 183. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-14 for 1336 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0034 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 0.13110938D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005802 0.000003634 0.000000255 2 6 -0.000005349 0.000003224 0.000000299 3 6 -0.000005957 -0.000007269 -0.000000583 4 6 -0.000005860 -0.000007715 -0.000000550 5 6 -0.000005189 0.000002492 0.000000088 6 8 -0.000005262 0.000002288 0.000000140 7 6 -0.000004531 0.000013086 0.000000956 8 6 -0.000004655 0.000013368 0.000000944 9 1 -0.000004288 0.000021723 0.000001555 10 1 -0.000003989 0.000021123 0.000001512 11 1 -0.000006329 -0.000016063 -0.000001183 12 1 -0.000006381 -0.000015353 -0.000001123 13 1 -0.000001182 -0.000003707 -0.000000269 14 1 -0.000014773 0.000003319 0.000000193 15 1 -0.000001900 0.000011612 0.000000828 16 6 0.000007827 -0.000009130 -0.000000642 17 1 0.000000298 -0.000013366 -0.000000965 18 1 0.000010256 -0.000010902 -0.000000738 19 6 0.000013202 0.000001131 0.000000092 20 8 0.000008883 0.000003555 0.000000297 21 8 0.000021382 0.000006291 0.000000519 22 17 0.000019598 -0.000023339 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023339 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a saddle point. Step number 71 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33361 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=3.122502257D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 -0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 -0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 -0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 -0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63598 0.00000 0.00000 0.00012 0.00012 -0.63586 D2 2.53069 0.00000 0.00000 0.00013 0.00013 2.53082 D3 1.45471 0.00000 0.00000 0.00012 0.00012 1.45484 D4 -1.66180 0.00000 0.00000 0.00013 0.00013 -1.66167 D5 -2.73730 0.00000 0.00000 0.00012 0.00012 -2.73718 D6 0.42938 0.00000 0.00000 0.00013 0.00013 0.42950 D7 -3.10972 -0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 0.00000 0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00001 -0.00001 0.92449 D24 0.41335 -0.00000 0.00000 -0.00001 -0.00001 0.41334 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92918 D26 -2.22573 -0.00000 0.00000 -0.00001 -0.00001 -2.22574 D27 -2.73688 -0.00000 0.00000 -0.00001 -0.00001 -2.73689 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.782429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059028 0.097907 0.034376 2 6 0 -0.018018 0.038490 1.542969 3 6 0 1.191080 -0.069147 2.238077 4 6 0 1.239033 -0.162110 3.624334 5 6 0 0.059222 -0.146606 4.415890 6 8 0 0.078938 -0.249010 5.722842 7 6 0 -1.159066 -0.022307 3.697990 8 6 0 -1.187349 0.058564 2.310460 9 1 0 -2.147599 0.146535 1.808973 10 1 0 -2.085925 0.002409 4.262443 11 1 0 2.197743 -0.256702 4.123858 12 1 0 2.123154 -0.084867 1.679047 13 1 0 0.786558 0.661599 -0.367931 14 1 0 -0.020715 -0.900661 -0.415714 15 1 0 -0.976063 0.574684 -0.319311 16 6 0 1.390643 1.183478 6.732264 17 1 0 1.879202 0.293706 7.079068 18 1 0 1.597512 1.536835 5.739197 19 6 0 0.204874 1.744214 7.503903 20 8 0 -0.075040 1.172896 8.588379 21 8 0 -0.382964 2.729052 6.988287 22 17 0 3.024033 2.478087 7.594774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539090 1.398813 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382954 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145861 1.085171 2.161175 12 H 2.738661 2.149035 1.086980 2.138172 3.428402 13 H 1.092984 2.164981 2.736587 4.101392 4.905829 14 H 1.095987 2.172199 3.033557 4.295860 4.890745 15 H 1.092412 2.161814 3.413394 4.582778 4.900430 16 C 6.938424 5.497647 4.669755 3.390107 2.984526 17 H 7.309087 5.857728 4.903097 3.542989 3.255567 18 H 6.112251 4.739547 3.873268 2.736341 2.636560 19 C 7.653353 6.204185 5.655953 4.444616 3.623843 20 O 8.621301 7.136381 6.593334 5.305730 4.378216 21 O 7.442092 6.084719 5.733413 4.722909 3.883576 22 Cl 8.504713 7.199310 6.208246 5.091292 5.077836 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520210 2.138713 1.086880 0.000000 10 H 2.623473 1.085488 2.149612 2.458474 0.000000 11 H 2.654457 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198988 4.559046 3.381381 3.689644 5.488721 14 H 6.173852 4.357742 3.116596 3.251075 5.192859 15 H 6.188628 4.065538 2.688256 2.466861 4.748870 16 C 2.188956 4.142675 5.240594 6.150871 4.425095 17 H 2.318370 4.556602 5.674385 6.634055 4.872418 18 H 2.344264 3.767781 4.658000 5.604057 4.254758 19 C 2.676001 4.412018 5.634851 6.365449 4.334594 20 O 3.202628 5.149711 6.472343 7.163049 4.911966 21 O 3.268572 4.358712 5.446155 6.050506 4.214841 22 Cl 4.428857 6.239809 7.177312 8.102926 6.583698 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796967 2.556134 0.000000 14 H 5.093521 3.106399 1.759156 0.000000 15 H 5.523224 3.746143 1.765432 1.760291 0.000000 16 C 3.086959 5.261205 7.144932 7.578203 7.463019 17 H 3.022860 5.418769 7.535716 7.823551 7.935206 18 H 2.487241 4.403525 6.222595 6.814908 6.652409 19 C 4.404531 6.399554 7.967194 8.352640 7.997818 20 O 5.209725 7.358865 9.012173 9.239928 8.973107 21 O 4.876447 6.510515 7.730206 8.253804 7.641601 22 Cl 4.495452 6.509697 8.468211 9.211642 9.069535 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469646 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 -4.926655 0.738707 0.663494 2 6 0 -3.545360 0.315161 0.223383 3 6 0 -2.646977 1.225542 -0.343003 4 6 0 -1.386960 0.839726 -0.785894 5 6 0 -0.937077 -0.503990 -0.682022 6 8 0 0.240205 -0.894107 -1.107243 7 6 0 -1.853569 -1.413452 -0.092124 8 6 0 -3.113723 -1.010741 0.334978 9 1 0 -3.779875 -1.748509 0.774578 10 1 0 -1.549171 -2.449815 0.015483 11 1 0 -0.725013 1.575553 -1.230844 12 1 0 -2.942372 2.266651 -0.444781 13 1 0 -4.921246 1.746202 1.087215 14 1 0 -5.637514 0.746526 -0.170655 15 1 0 -5.327316 0.060764 1.420612 16 6 0 1.923979 0.270106 -0.331974 17 1 0 2.088816 0.479915 -1.370948 18 1 0 1.167136 0.820066 0.195825 19 6 0 2.520884 -0.984149 0.289674 20 8 0 3.277661 -1.665788 -0.447551 21 8 0 2.205736 -1.221114 1.483763 22 17 0 3.507676 1.758191 0.272511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013849 0.2929743 0.2619409 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 805.8170053770 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1299 1141. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 1375 1358. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0034 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 0.13110951D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005829 0.000003635 0.000000240 2 6 -0.000005408 0.000003250 0.000000167 3 6 -0.000005836 -0.000007285 -0.000000512 4 6 -0.000005796 -0.000007737 -0.000000598 5 6 -0.000005191 0.000002501 0.000000209 6 8 -0.000005244 0.000002295 0.000000161 7 6 -0.000004569 0.000013097 0.000000928 8 6 -0.000004772 0.000013377 0.000000953 9 1 -0.000004275 0.000021726 0.000001559 10 1 -0.000003991 0.000021127 0.000001518 11 1 -0.000006327 -0.000016071 -0.000001179 12 1 -0.000006363 -0.000015358 -0.000001134 13 1 -0.000001166 -0.000003688 -0.000000273 14 1 -0.000014766 0.000003310 0.000000197 15 1 -0.000001896 0.000011603 0.000000838 16 6 0.000007805 -0.000009126 -0.000000639 17 1 0.000000313 -0.000013386 -0.000000972 18 1 0.000010262 -0.000010894 -0.000000770 19 6 0.000013161 0.000001161 0.000000136 20 8 0.000008880 0.000003545 0.000000284 21 8 0.000021408 0.000006237 0.000000521 22 17 0.000019598 -0.000023317 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023317 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a saddle point. Step number 72 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01022 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23411 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=2.603819937D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 -0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 -0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 -0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 0.00000 0.00000 -0.00000 -0.00000 2.00158 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 -0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 0.00000 0.00000 0.00000 0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 -0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63586 -0.00000 0.00000 -0.00009 -0.00009 -0.63595 D2 2.53082 0.00000 0.00000 -0.00009 -0.00009 2.53073 D3 1.45484 -0.00000 0.00000 -0.00009 -0.00009 1.45475 D4 -1.66167 -0.00000 0.00000 -0.00009 -0.00009 -1.66176 D5 -2.73718 -0.00000 0.00000 -0.00009 -0.00009 -2.73726 D6 0.42950 -0.00000 0.00000 -0.00009 -0.00009 0.42941 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 -0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 -0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 -0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92449 0.00000 0.00000 0.00001 0.00001 0.92450 D24 0.41334 0.00000 0.00000 0.00001 0.00001 0.41335 D25 0.92918 0.00000 0.00000 0.00001 0.00001 0.92919 D26 -2.22574 0.00000 0.00000 0.00001 0.00001 -2.22573 D27 -2.73689 0.00000 0.00000 0.00001 0.00001 -2.73688 D28 -2.22105 0.00000 0.00000 0.00001 0.00001 -2.22104 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 -0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15024 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 -0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.091218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059025 0.097909 0.034377 2 6 0 -0.018018 0.038489 1.542970 3 6 0 1.191079 -0.069160 2.238079 4 6 0 1.239031 -0.162123 3.624335 5 6 0 0.059219 -0.146607 4.415892 6 8 0 0.078935 -0.249011 5.722843 7 6 0 -1.159068 -0.022296 3.697991 8 6 0 -1.187349 0.058575 2.310461 9 1 0 -2.147598 0.146556 1.808973 10 1 0 -2.085926 0.002430 4.262444 11 1 0 2.197739 -0.256725 4.123860 12 1 0 2.123153 -0.084890 1.679048 13 1 0 0.786518 0.661669 -0.367925 14 1 0 -0.020631 -0.900655 -0.415716 15 1 0 -0.976096 0.574615 -0.319311 16 6 0 1.390643 1.183478 6.732261 17 1 0 1.879203 0.293706 7.079063 18 1 0 1.597507 1.536834 5.739193 19 6 0 0.204876 1.744213 7.503904 20 8 0 -0.075035 1.172895 8.588380 21 8 0 -0.382965 2.729051 6.988289 22 17 0 3.024034 2.478089 7.594764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741112 2.148848 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092985 2.164983 2.736611 4.101408 4.905831 14 H 1.095987 2.172199 3.033522 4.295835 4.890746 15 H 1.092412 2.161813 3.413406 4.582785 4.900427 16 C 6.938419 5.497643 4.669754 3.390108 2.984524 17 H 7.309082 5.857723 4.903093 3.542985 3.255565 18 H 6.112244 4.739541 3.873267 2.736345 2.636557 19 C 7.653352 6.204185 5.655955 4.444620 3.623843 20 O 8.621301 7.136382 6.593336 5.305731 4.378216 21 O 7.442093 6.084720 5.733420 4.722917 3.883577 22 Cl 8.504703 7.199302 6.208243 5.091293 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391824 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559034 3.381364 3.689615 5.488702 14 H 6.173853 4.357768 3.116632 3.251135 5.192898 15 H 6.188625 4.065526 2.688238 2.466829 4.748853 16 C 2.188956 4.142669 5.240588 6.150864 4.425088 17 H 2.318370 4.556599 5.674381 6.634051 4.872416 18 H 2.344264 3.767771 4.657991 5.604045 4.254747 19 C 2.676001 4.412014 5.634848 6.365444 4.334587 20 O 3.202628 5.149710 6.472343 7.163048 4.911965 21 O 3.268571 4.358705 5.446151 6.050499 4.214828 22 Cl 4.428857 6.239800 7.177302 8.102914 6.583688 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796992 2.556178 0.000000 14 H 5.093483 3.106336 1.759155 0.000000 15 H 5.523235 3.746163 1.765431 1.760292 0.000000 16 C 3.086964 5.261206 7.144922 7.578185 7.463032 17 H 3.022857 5.418764 7.535715 7.823528 7.935212 18 H 2.487254 4.403529 6.222581 6.814883 6.652426 19 C 4.404538 6.399558 7.967177 8.352638 7.997834 20 O 5.209727 7.358867 9.012161 9.239931 8.973117 21 O 4.876459 6.510525 7.730178 8.253808 7.641625 22 Cl 4.495458 6.509696 8.468193 9.211607 9.069556 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926652 0.738708 0.663497 2 6 0 -3.545359 0.315159 0.223384 3 6 0 -2.646979 1.225538 -0.343013 4 6 0 -1.386963 0.839722 -0.785905 5 6 0 -0.937076 -0.503992 -0.682023 6 8 0 0.240206 -0.894108 -1.107245 7 6 0 -1.853563 -1.413452 -0.092116 8 6 0 -3.113718 -1.010741 0.334986 9 1 0 -3.779867 -1.748507 0.774594 10 1 0 -1.549164 -2.449814 0.015498 11 1 0 -0.725018 1.575547 -1.230862 12 1 0 -2.942377 2.266646 -0.444798 13 1 0 -4.921228 1.746171 1.087292 14 1 0 -5.637493 0.746606 -0.170667 15 1 0 -5.327343 0.060718 1.420557 16 6 0 1.923976 0.270107 -0.331973 17 1 0 2.088813 0.479920 -1.370946 18 1 0 1.167132 0.820063 0.195828 19 6 0 2.520886 -0.984149 0.289670 20 8 0 3.277665 -1.665782 -0.447557 21 8 0 2.205739 -1.221119 1.483759 22 17 0 3.507668 1.758195 0.272518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013824 0.2929746 0.2619412 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 805.8170764462 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1692 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 8.40D-15 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0034 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 0.13110944D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005798 0.000003635 0.000000249 2 6 -0.000005364 0.000003229 0.000000269 3 6 -0.000005927 -0.000007269 -0.000000581 4 6 -0.000005846 -0.000007720 -0.000000553 5 6 -0.000005188 0.000002490 0.000000134 6 8 -0.000005262 0.000002288 0.000000138 7 6 -0.000004546 0.000013087 0.000000925 8 6 -0.000004687 0.000013368 0.000000962 9 1 -0.000004281 0.000021722 0.000001558 10 1 -0.000003986 0.000021122 0.000001512 11 1 -0.000006327 -0.000016064 -0.000001182 12 1 -0.000006376 -0.000015353 -0.000001126 13 1 -0.000001182 -0.000003705 -0.000000268 14 1 -0.000014771 0.000003317 0.000000194 15 1 -0.000001902 0.000011611 0.000000829 16 6 0.000007828 -0.000009134 -0.000000643 17 1 0.000000304 -0.000013373 -0.000000963 18 1 0.000010260 -0.000010899 -0.000000747 19 6 0.000013179 0.000001145 0.000000109 20 8 0.000008889 0.000003548 0.000000297 21 8 0.000021384 0.000006293 0.000000511 22 17 0.000019599 -0.000023339 -0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023339 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000011 Search for a saddle point. Step number 73 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=2.272487754D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 -0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 -0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 -0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00158 -0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63595 0.00000 0.00000 0.00009 0.00009 -0.63586 D2 2.53073 0.00000 0.00000 0.00009 0.00009 2.53082 D3 1.45475 0.00000 0.00000 0.00009 0.00009 1.45484 D4 -1.66176 0.00000 0.00000 0.00009 0.00009 -1.66167 D5 -2.73726 0.00000 0.00000 0.00009 0.00009 -2.73717 D6 0.42941 0.00000 0.00000 0.00009 0.00009 0.42950 D7 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 0.00000 0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00001 -0.00001 0.92449 D24 0.41335 -0.00000 0.00000 -0.00001 -0.00001 0.41334 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92918 D26 -2.22573 -0.00000 0.00000 -0.00001 -0.00001 -2.22574 D27 -2.73688 -0.00000 0.00000 -0.00001 -0.00001 -2.73689 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.855193D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059028 0.097907 0.034376 2 6 0 -0.018018 0.038490 1.542969 3 6 0 1.191080 -0.069148 2.238077 4 6 0 1.239033 -0.162111 3.624334 5 6 0 0.059222 -0.146607 4.415891 6 8 0 0.078939 -0.249011 5.722842 7 6 0 -1.159066 -0.022307 3.697990 8 6 0 -1.187349 0.058565 2.310460 9 1 0 -2.147599 0.146536 1.808973 10 1 0 -2.085925 0.002410 4.262443 11 1 0 2.197743 -0.256703 4.123858 12 1 0 2.123154 -0.084868 1.679047 13 1 0 0.786559 0.661597 -0.367931 14 1 0 -0.020717 -0.900661 -0.415714 15 1 0 -0.976062 0.574686 -0.319311 16 6 0 1.390643 1.183479 6.732264 17 1 0 1.879203 0.293706 7.079067 18 1 0 1.597511 1.536835 5.739196 19 6 0 0.204874 1.744213 7.503904 20 8 0 -0.075039 1.172894 8.588379 21 8 0 -0.382966 2.729051 6.988288 22 17 0 3.024032 2.478089 7.594773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539090 1.398813 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382954 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145861 1.085171 2.161175 12 H 2.738661 2.149035 1.086980 2.138172 3.428402 13 H 1.092984 2.164981 2.736586 4.101391 4.905829 14 H 1.095987 2.172199 3.033558 4.295860 4.890745 15 H 1.092412 2.161814 3.413394 4.582778 4.900430 16 C 6.938423 5.497646 4.669755 3.390107 2.984526 17 H 7.309086 5.857727 4.903097 3.542988 3.255567 18 H 6.112251 4.739546 3.873268 2.736342 2.636560 19 C 7.653353 6.204186 5.655953 4.444616 3.623843 20 O 8.621301 7.136381 6.593335 5.305730 4.378216 21 O 7.442093 6.084720 5.733414 4.722910 3.883577 22 Cl 8.504712 7.199309 6.208246 5.091292 5.077836 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520210 2.138713 1.086880 0.000000 10 H 2.623473 1.085488 2.149612 2.458474 0.000000 11 H 2.654457 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198988 4.559046 3.381381 3.689645 5.488721 14 H 6.173852 4.357741 3.116596 3.251074 5.192858 15 H 6.188628 4.065539 2.688256 2.466861 4.748871 16 C 2.188956 4.142675 5.240594 6.150870 4.425095 17 H 2.318370 4.556602 5.674384 6.634055 4.872418 18 H 2.344264 3.767779 4.657999 5.604055 4.254757 19 C 2.676001 4.412018 5.634851 6.365449 4.334594 20 O 3.202628 5.149711 6.472344 7.163049 4.911967 21 O 3.268572 4.358711 5.446155 6.050506 4.214840 22 Cl 4.428857 6.239808 7.177311 8.102925 6.583697 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796966 2.556133 0.000000 14 H 5.093521 3.106400 1.759156 0.000000 15 H 5.523224 3.746143 1.765432 1.760291 0.000000 16 C 3.086959 5.261206 7.144932 7.578203 7.463018 17 H 3.022859 5.418768 7.535714 7.823551 7.935205 18 H 2.487243 4.403526 6.222595 6.814908 6.652407 19 C 4.404532 6.399554 7.967195 8.352640 7.997818 20 O 5.209725 7.358865 9.012174 9.239928 8.973107 21 O 4.876448 6.510516 7.730208 8.253804 7.641601 22 Cl 4.495452 6.509696 8.468210 9.211642 9.069533 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926655 0.738707 0.663494 2 6 0 -3.545360 0.315161 0.223383 3 6 0 -2.646977 1.225542 -0.343004 4 6 0 -1.386960 0.839726 -0.785895 5 6 0 -0.937077 -0.503990 -0.682022 6 8 0 0.240205 -0.894107 -1.107243 7 6 0 -1.853568 -1.413452 -0.092123 8 6 0 -3.113722 -1.010741 0.334979 9 1 0 -3.779874 -1.748509 0.774580 10 1 0 -1.549171 -2.449815 0.015485 11 1 0 -0.725013 1.575553 -1.230846 12 1 0 -2.942372 2.266651 -0.444783 13 1 0 -4.921246 1.746203 1.087212 14 1 0 -5.637514 0.746524 -0.170655 15 1 0 -5.327314 0.060766 1.420614 16 6 0 1.923978 0.270106 -0.331974 17 1 0 2.088815 0.479916 -1.370948 18 1 0 1.167135 0.820066 0.195825 19 6 0 2.520884 -0.984149 0.289673 20 8 0 3.277662 -1.665787 -0.447552 21 8 0 2.205737 -1.221115 1.483763 22 17 0 3.507675 1.758192 0.272512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013846 0.2929743 0.2619409 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 805.8170106847 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1697 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0034 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 0.13110954D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005831 0.000003635 0.000000242 2 6 -0.000005404 0.000003249 0.000000171 3 6 -0.000005841 -0.000007284 -0.000000512 4 6 -0.000005795 -0.000007738 -0.000000597 5 6 -0.000005188 0.000002499 0.000000195 6 8 -0.000005248 0.000002292 0.000000161 7 6 -0.000004571 0.000013096 0.000000937 8 6 -0.000004767 0.000013377 0.000000947 9 1 -0.000004277 0.000021725 0.000001559 10 1 -0.000003992 0.000021127 0.000001518 11 1 -0.000006327 -0.000016070 -0.000001179 12 1 -0.000006364 -0.000015358 -0.000001133 13 1 -0.000001165 -0.000003688 -0.000000273 14 1 -0.000014766 0.000003310 0.000000197 15 1 -0.000001895 0.000011603 0.000000837 16 6 0.000007805 -0.000009121 -0.000000632 17 1 0.000000312 -0.000013384 -0.000000971 18 1 0.000010261 -0.000010895 -0.000000768 19 6 0.000013160 0.000001155 0.000000137 20 8 0.000008886 0.000003552 0.000000275 21 8 0.000021408 0.000006240 0.000000522 22 17 0.000019597 -0.000023322 -0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023322 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000056 RMS 0.000000011 Search for a saddle point. Step number 74 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01022 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23411 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=6.383782392D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 -0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 -0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 -0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 0.00000 0.00000 -0.00000 -0.00000 2.00158 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 -0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 0.00000 0.00000 0.00000 0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 -0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63586 -0.00000 0.00000 -0.00008 -0.00008 -0.63594 D2 2.53082 -0.00000 0.00000 -0.00008 -0.00008 2.53074 D3 1.45484 -0.00000 0.00000 -0.00008 -0.00008 1.45476 D4 -1.66167 -0.00000 0.00000 -0.00008 -0.00008 -1.66175 D5 -2.73717 -0.00000 0.00000 -0.00008 -0.00008 -2.73726 D6 0.42950 -0.00000 0.00000 -0.00008 -0.00008 0.42942 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 -0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 -0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 -0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92449 0.00000 0.00000 0.00001 0.00001 0.92450 D24 0.41334 0.00000 0.00000 0.00001 0.00001 0.41335 D25 0.92918 0.00000 0.00000 0.00001 0.00001 0.92919 D26 -2.22574 0.00000 0.00000 0.00001 0.00001 -2.22573 D27 -2.73689 0.00000 0.00000 0.00001 0.00001 -2.73688 D28 -2.22105 0.00000 0.00000 0.00001 0.00001 -2.22104 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 -0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15024 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 -0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.910833D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059025 0.097909 0.034377 2 6 0 -0.018018 0.038489 1.542970 3 6 0 1.191079 -0.069160 2.238079 4 6 0 1.239031 -0.162122 3.624335 5 6 0 0.059219 -0.146607 4.415892 6 8 0 0.078936 -0.249011 5.722843 7 6 0 -1.159067 -0.022297 3.697991 8 6 0 -1.187349 0.058575 2.310461 9 1 0 -2.147598 0.146555 1.808973 10 1 0 -2.085926 0.002429 4.262444 11 1 0 2.197740 -0.256724 4.123860 12 1 0 2.123153 -0.084889 1.679048 13 1 0 0.786521 0.661663 -0.367926 14 1 0 -0.020639 -0.900655 -0.415716 15 1 0 -0.976093 0.574621 -0.319311 16 6 0 1.390642 1.183479 6.732261 17 1 0 1.879203 0.293707 7.079063 18 1 0 1.597507 1.536835 5.739193 19 6 0 0.204875 1.744213 7.503904 20 8 0 -0.075035 1.172894 8.588381 21 8 0 -0.382966 2.729051 6.988290 22 17 0 3.024034 2.478090 7.594764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092984 2.164983 2.736609 4.101407 4.905831 14 H 1.095987 2.172199 3.033524 4.295837 4.890746 15 H 1.092412 2.161813 3.413405 4.582785 4.900427 16 C 6.938419 5.497643 4.669754 3.390108 2.984524 17 H 7.309082 5.857723 4.903093 3.542985 3.255565 18 H 6.112244 4.739541 3.873267 2.736345 2.636557 19 C 7.653352 6.204185 5.655955 4.444620 3.623843 20 O 8.621301 7.136382 6.593336 5.305731 4.378216 21 O 7.442093 6.084720 5.733420 4.722917 3.883577 22 Cl 8.504703 7.199302 6.208243 5.091293 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391825 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198989 4.559035 3.381365 3.689618 5.488704 14 H 6.173853 4.357766 3.116629 3.251130 5.192895 15 H 6.188626 4.065527 2.688240 2.466832 4.748854 16 C 2.188956 4.142669 5.240589 6.150864 4.425088 17 H 2.318370 4.556599 5.674381 6.634051 4.872416 18 H 2.344264 3.767771 4.657991 5.604045 4.254747 19 C 2.676001 4.412014 5.634848 6.365444 4.334587 20 O 3.202628 5.149710 6.472343 7.163048 4.911965 21 O 3.268571 4.358705 5.446151 6.050499 4.214828 22 Cl 4.428857 6.239800 7.177302 8.102914 6.583688 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796990 2.556175 0.000000 14 H 5.093486 3.106341 1.759155 0.000000 15 H 5.523234 3.746161 1.765431 1.760292 0.000000 16 C 3.086964 5.261206 7.144922 7.578186 7.463030 17 H 3.022857 5.418764 7.535714 7.823530 7.935211 18 H 2.487254 4.403529 6.222582 6.814885 6.652424 19 C 4.404538 6.399559 7.967178 8.352638 7.997833 20 O 5.209727 7.358867 9.012162 9.239931 8.973116 21 O 4.876459 6.510525 7.730181 8.253808 7.641623 22 Cl 4.495458 6.509696 8.468194 9.211609 9.069554 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926652 0.738707 0.663497 2 6 0 -3.545359 0.315159 0.223384 3 6 0 -2.646979 1.225538 -0.343013 4 6 0 -1.386963 0.839722 -0.785905 5 6 0 -0.937076 -0.503992 -0.682023 6 8 0 0.240206 -0.894108 -1.107245 7 6 0 -1.853563 -1.413452 -0.092116 8 6 0 -3.113718 -1.010741 0.334986 9 1 0 -3.779867 -1.748507 0.774594 10 1 0 -1.549164 -2.449813 0.015498 11 1 0 -0.725018 1.575547 -1.230862 12 1 0 -2.942377 2.266646 -0.444798 13 1 0 -4.921230 1.746174 1.087285 14 1 0 -5.637495 0.746598 -0.170666 15 1 0 -5.327341 0.060722 1.420562 16 6 0 1.923976 0.270107 -0.331973 17 1 0 2.088813 0.479920 -1.370946 18 1 0 1.167132 0.820063 0.195828 19 6 0 2.520886 -0.984149 0.289670 20 8 0 3.277665 -1.665782 -0.447557 21 8 0 2.205739 -1.221119 1.483759 22 17 0 3.507668 1.758195 0.272518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013824 0.2929746 0.2619412 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 805.8170758002 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1614. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1509 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 8.51D-15 for 1381 1358. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0034 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 0.13110948D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005801 0.000003635 0.000000248 2 6 -0.000005363 0.000003231 0.000000261 3 6 -0.000005919 -0.000007271 -0.000000571 4 6 -0.000005840 -0.000007721 -0.000000561 5 6 -0.000005183 0.000002489 0.000000137 6 8 -0.000005263 0.000002287 0.000000141 7 6 -0.000004549 0.000013087 0.000000930 8 6 -0.000004694 0.000013369 0.000000957 9 1 -0.000004282 0.000021722 0.000001558 10 1 -0.000003989 0.000021122 0.000001514 11 1 -0.000006329 -0.000016064 -0.000001183 12 1 -0.000006377 -0.000015353 -0.000001126 13 1 -0.000001181 -0.000003704 -0.000000269 14 1 -0.000014771 0.000003317 0.000000194 15 1 -0.000001902 0.000011611 0.000000830 16 6 0.000007826 -0.000009131 -0.000000640 17 1 0.000000304 -0.000013372 -0.000000963 18 1 0.000010259 -0.000010899 -0.000000747 19 6 0.000013179 0.000001143 0.000000110 20 8 0.000008891 0.000003551 0.000000291 21 8 0.000021386 0.000006290 0.000000513 22 17 0.000019599 -0.000023339 -0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023339 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a saddle point. Step number 75 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=4.198030812D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 -0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 -0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 -0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 -0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 -0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00158 -0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63594 0.00000 0.00000 0.00008 0.00008 -0.63586 D2 2.53074 0.00000 0.00000 0.00008 0.00008 2.53082 D3 1.45476 0.00000 0.00000 0.00008 0.00008 1.45483 D4 -1.66175 0.00000 0.00000 0.00008 0.00008 -1.66168 D5 -2.73726 0.00000 0.00000 0.00007 0.00007 -2.73718 D6 0.42942 0.00000 0.00000 0.00008 0.00008 0.42950 D7 -3.10972 -0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 0.00000 0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00001 -0.00001 0.92449 D24 0.41335 -0.00000 0.00000 -0.00001 -0.00001 0.41334 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92918 D26 -2.22573 -0.00000 0.00000 -0.00001 -0.00001 -2.22574 D27 -2.73688 -0.00000 0.00000 -0.00001 -0.00001 -2.73689 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.200573D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059027 0.097907 0.034376 2 6 0 -0.018018 0.038490 1.542969 3 6 0 1.191080 -0.069149 2.238077 4 6 0 1.239033 -0.162112 3.624334 5 6 0 0.059222 -0.146607 4.415891 6 8 0 0.078938 -0.249011 5.722842 7 6 0 -1.159066 -0.022306 3.697991 8 6 0 -1.187349 0.058566 2.310460 9 1 0 -2.147599 0.146538 1.808973 10 1 0 -2.085925 0.002412 4.262444 11 1 0 2.197743 -0.256705 4.123858 12 1 0 2.123154 -0.084870 1.679047 13 1 0 0.786556 0.661603 -0.367931 14 1 0 -0.020710 -0.900661 -0.415714 15 1 0 -0.976064 0.574680 -0.319311 16 6 0 1.390643 1.183479 6.732264 17 1 0 1.879203 0.293707 7.079067 18 1 0 1.597510 1.536835 5.739196 19 6 0 0.204874 1.744213 7.503904 20 8 0 -0.075039 1.172894 8.588379 21 8 0 -0.382966 2.729051 6.988288 22 17 0 3.024032 2.478089 7.594772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398813 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382954 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145861 1.085171 2.161175 12 H 2.738661 2.149035 1.086980 2.138172 3.428402 13 H 1.092984 2.164981 2.736588 4.101393 4.905829 14 H 1.095987 2.172199 3.033555 4.295858 4.890745 15 H 1.092412 2.161814 3.413395 4.582779 4.900430 16 C 6.938423 5.497646 4.669755 3.390107 2.984526 17 H 7.309086 5.857727 4.903096 3.542988 3.255566 18 H 6.112250 4.739546 3.873268 2.736342 2.636559 19 C 7.653353 6.204186 5.655953 4.444617 3.623843 20 O 8.621301 7.136381 6.593335 5.305730 4.378216 21 O 7.442093 6.084720 5.733415 4.722911 3.883577 22 Cl 8.504711 7.199308 6.208246 5.091292 5.077836 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520210 2.138713 1.086880 0.000000 10 H 2.623473 1.085488 2.149612 2.458474 0.000000 11 H 2.654457 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198988 4.559045 3.381380 3.689643 5.488720 14 H 6.173852 4.357743 3.116599 3.251079 5.192862 15 H 6.188628 4.065538 2.688255 2.466859 4.748869 16 C 2.188956 4.142674 5.240593 6.150869 4.425094 17 H 2.318370 4.556602 5.674384 6.634054 4.872418 18 H 2.344264 3.767778 4.657998 5.604054 4.254756 19 C 2.676001 4.412017 5.634851 6.365448 4.334593 20 O 3.202628 5.149711 6.472344 7.163049 4.911966 21 O 3.268572 4.358710 5.446155 6.050505 4.214838 22 Cl 4.428857 6.239807 7.177310 8.102924 6.583696 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796968 2.556136 0.000000 14 H 5.093518 3.106395 1.759156 0.000000 15 H 5.523225 3.746144 1.765432 1.760291 0.000000 16 C 3.086960 5.261206 7.144931 7.578202 7.463019 17 H 3.022859 5.418768 7.535714 7.823549 7.935206 18 H 2.487244 4.403526 6.222594 6.814906 6.652408 19 C 4.404533 6.399555 7.967193 8.352640 7.997819 20 O 5.209726 7.358866 9.012173 9.239929 8.973108 21 O 4.876449 6.510517 7.730206 8.253804 7.641603 22 Cl 4.495453 6.509696 8.468209 9.211639 9.069534 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926654 0.738707 0.663494 2 6 0 -3.545360 0.315161 0.223384 3 6 0 -2.646978 1.225541 -0.343005 4 6 0 -1.386961 0.839725 -0.785896 5 6 0 -0.937077 -0.503990 -0.682022 6 8 0 0.240205 -0.894107 -1.107243 7 6 0 -1.853567 -1.413452 -0.092122 8 6 0 -3.113722 -1.010741 0.334980 9 1 0 -3.779873 -1.748508 0.774582 10 1 0 -1.549170 -2.449815 0.015487 11 1 0 -0.725014 1.575552 -1.230848 12 1 0 -2.942373 2.266650 -0.444784 13 1 0 -4.921245 1.746201 1.087218 14 1 0 -5.637512 0.746530 -0.170656 15 1 0 -5.327317 0.060762 1.420610 16 6 0 1.923978 0.270106 -0.331974 17 1 0 2.088815 0.479916 -1.370948 18 1 0 1.167135 0.820065 0.195825 19 6 0 2.520884 -0.984149 0.289673 20 8 0 3.277662 -1.665787 -0.447553 21 8 0 2.205737 -1.221115 1.483762 22 17 0 3.507674 1.758192 0.272513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013844 0.2929743 0.2619410 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 805.8170185587 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1358. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1358 1218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1358. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0034 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 0.13110958D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005832 0.000003636 0.000000234 2 6 -0.000005429 0.000003258 0.000000121 3 6 -0.000005793 -0.000007286 -0.000000496 4 6 -0.000005772 -0.000007746 -0.000000605 5 6 -0.000005188 0.000002496 0.000000255 6 8 -0.000005250 0.000002290 0.000000161 7 6 -0.000004592 0.000013098 0.000000905 8 6 -0.000004815 0.000013379 0.000000965 9 1 -0.000004267 0.000021725 0.000001562 10 1 -0.000003991 0.000021127 0.000001520 11 1 -0.000006324 -0.000016071 -0.000001179 12 1 -0.000006357 -0.000015359 -0.000001137 13 1 -0.000001162 -0.000003684 -0.000000273 14 1 -0.000014764 0.000003308 0.000000198 15 1 -0.000001895 0.000011601 0.000000840 16 6 0.000007803 -0.000009122 -0.000000628 17 1 0.000000318 -0.000013390 -0.000000968 18 1 0.000010266 -0.000010892 -0.000000778 19 6 0.000013133 0.000001169 0.000000156 20 8 0.000008898 0.000003549 0.000000265 21 8 0.000021416 0.000006239 0.000000516 22 17 0.000019599 -0.000023325 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023325 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000116 RMS 0.000000019 Search for a saddle point. Step number 76 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01022 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23411 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=1.734723476D-18 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 -0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 -0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14361 A17 2.01735 -0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 -0.00000 0.00000 -0.00000 -0.00000 2.00157 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 -0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 0.00000 0.00000 0.00000 0.00000 0.81560 A23 2.12625 0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 -0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 -0.00000 0.00000 0.00000 0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63586 -0.00000 0.00000 -0.00014 -0.00014 -0.63601 D2 2.53082 -0.00000 0.00000 -0.00015 -0.00015 2.53067 D3 1.45483 -0.00000 0.00000 -0.00015 -0.00015 1.45469 D4 -1.66168 -0.00000 0.00000 -0.00015 -0.00015 -1.66182 D5 -2.73718 -0.00000 0.00000 -0.00014 -0.00014 -2.73733 D6 0.42950 -0.00000 0.00000 -0.00015 -0.00015 0.42935 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 -0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 -0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D14 3.13588 0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92449 0.00000 0.00000 0.00001 0.00001 0.92450 D24 0.41334 0.00000 0.00000 0.00001 0.00001 0.41336 D25 0.92918 0.00000 0.00000 0.00001 0.00001 0.92919 D26 -2.22574 0.00000 0.00000 0.00001 0.00001 -2.22573 D27 -2.73689 0.00000 0.00000 0.00001 0.00001 -2.73687 D28 -2.22105 0.00000 0.00000 0.00001 0.00001 -2.22104 D29 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 -0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15024 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 -0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.395485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059024 0.097910 0.034378 2 6 0 -0.018019 0.038489 1.542970 3 6 0 1.191078 -0.069168 2.238080 4 6 0 1.239029 -0.162131 3.624336 5 6 0 0.059216 -0.146607 4.415892 6 8 0 0.078932 -0.249010 5.722844 7 6 0 -1.159069 -0.022289 3.697992 8 6 0 -1.187349 0.058582 2.310461 9 1 0 -2.147597 0.146568 1.808972 10 1 0 -2.085928 0.002443 4.262444 11 1 0 2.197736 -0.256738 4.123862 12 1 0 2.123152 -0.084905 1.679050 13 1 0 0.786488 0.661719 -0.367921 14 1 0 -0.020571 -0.900650 -0.415718 15 1 0 -0.976120 0.574566 -0.319312 16 6 0 1.390642 1.183478 6.732260 17 1 0 1.879203 0.293705 7.079062 18 1 0 1.597506 1.536833 5.739190 19 6 0 0.204877 1.744214 7.503904 20 8 0 -0.075032 1.172897 8.588381 21 8 0 -0.382963 2.729052 6.988290 22 17 0 3.024037 2.478087 7.594759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827090 2.439223 2.767080 2.403300 1.419526 8 C 2.540712 1.398849 2.382955 2.768085 2.455376 9 H 2.741112 2.148847 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155784 11 H 4.684295 3.414342 2.145860 1.085171 2.161175 12 H 2.738660 2.149036 1.086980 2.138172 3.428403 13 H 1.092985 2.164984 2.736628 4.101420 4.905832 14 H 1.095986 2.172199 3.033496 4.295817 4.890747 15 H 1.092412 2.161812 3.413414 4.582790 4.900425 16 C 6.938416 5.497641 4.669754 3.390108 2.984523 17 H 7.309079 5.857721 4.903090 3.542984 3.255564 18 H 6.112240 4.739538 3.873267 2.736346 2.636555 19 C 7.653351 6.204185 5.655957 4.444622 3.623843 20 O 8.621301 7.136382 6.593336 5.305732 4.378216 21 O 7.442093 6.084721 5.733423 4.722921 3.883577 22 Cl 8.504697 7.199298 6.208241 5.091293 5.077832 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652731 1.390174 0.000000 9 H 4.520211 2.138714 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458475 0.000000 11 H 2.654456 3.391824 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198991 4.559025 3.381352 3.689594 5.488689 14 H 6.173855 4.357787 3.116657 3.251177 5.192925 15 H 6.188623 4.065518 2.688226 2.466807 4.748840 16 C 2.188955 4.142666 5.240586 6.150860 4.425085 17 H 2.318370 4.556597 5.674379 6.634049 4.872415 18 H 2.344263 3.767766 4.657986 5.604039 4.254741 19 C 2.676001 4.412012 5.634847 6.365442 4.334584 20 O 3.202628 5.149710 6.472343 7.163048 4.911965 21 O 3.268571 4.358702 5.446148 6.050495 4.214822 22 Cl 4.428857 6.239796 7.177297 8.102908 6.583683 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.797009 2.556210 0.000000 14 H 5.093456 3.106291 1.759155 0.000000 15 H 5.523244 3.746177 1.765431 1.760292 0.000000 16 C 3.086967 5.261206 7.144915 7.578173 7.463042 17 H 3.022856 5.418762 7.535716 7.823513 7.935218 18 H 2.487260 4.403530 6.222571 6.814866 6.652440 19 C 4.404541 6.399561 7.967164 8.352637 7.997845 20 O 5.209728 7.358868 9.012151 9.239933 8.973124 21 O 4.876464 6.510530 7.730157 8.253811 7.641642 22 Cl 4.495461 6.509696 8.468182 9.211583 9.069574 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627527 1.257506 2.253161 22 Cl 2.255637 2.519547 2.522714 2.914530 3.506428 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926650 0.738708 0.663499 2 6 0 -3.545358 0.315158 0.223383 3 6 0 -2.646980 1.225537 -0.343018 4 6 0 -1.386964 0.839720 -0.785910 5 6 0 -0.937076 -0.503994 -0.682023 6 8 0 0.240206 -0.894110 -1.107246 7 6 0 -1.853561 -1.413452 -0.092112 8 6 0 -3.113715 -1.010741 0.334991 9 1 0 -3.779864 -1.748506 0.774602 10 1 0 -1.549160 -2.449813 0.015505 11 1 0 -0.725021 1.575544 -1.230872 12 1 0 -2.942379 2.266644 -0.444807 13 1 0 -4.921216 1.746149 1.087348 14 1 0 -5.637478 0.746664 -0.170675 15 1 0 -5.327364 0.060685 1.420516 16 6 0 1.923975 0.270107 -0.331973 17 1 0 2.088811 0.479922 -1.370946 18 1 0 1.167129 0.820061 0.195829 19 6 0 2.520886 -0.984148 0.289669 20 8 0 3.277667 -1.665780 -0.447560 21 8 0 2.205740 -1.221121 1.483757 22 17 0 3.507664 1.758198 0.272521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013810 0.2929747 0.2619414 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 805.8171106726 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1358 1234. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0034 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 0.13110942D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005801 0.000003635 0.000000252 2 6 -0.000005357 0.000003227 0.000000278 3 6 -0.000005936 -0.000007267 -0.000000581 4 6 -0.000005847 -0.000007720 -0.000000552 5 6 -0.000005184 0.000002487 0.000000115 6 8 -0.000005271 0.000002282 0.000000136 7 6 -0.000004547 0.000013085 0.000000938 8 6 -0.000004677 0.000013369 0.000000952 9 1 -0.000004284 0.000021722 0.000001557 10 1 -0.000003989 0.000021122 0.000001513 11 1 -0.000006326 -0.000016062 -0.000001183 12 1 -0.000006378 -0.000015353 -0.000001124 13 1 -0.000001181 -0.000003705 -0.000000269 14 1 -0.000014772 0.000003318 0.000000193 15 1 -0.000001901 0.000011612 0.000000829 16 6 0.000007828 -0.000009128 -0.000000634 17 1 0.000000302 -0.000013369 -0.000000959 18 1 0.000010259 -0.000010900 -0.000000743 19 6 0.000013177 0.000001136 0.000000108 20 8 0.000008901 0.000003559 0.000000283 21 8 0.000021384 0.000006303 0.000000513 22 17 0.000019599 -0.000023350 -0.000001621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023350 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a saddle point. Step number 77 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21766 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33361 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61518 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=3.332403797D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 -0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 -0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 -0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 -0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 -0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 -0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14361 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00157 -0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63601 0.00000 0.00000 0.00010 0.00010 -0.63590 D2 2.53067 -0.00000 0.00000 0.00011 0.00011 2.53077 D3 1.45469 0.00000 0.00000 0.00010 0.00010 1.45479 D4 -1.66182 0.00000 0.00000 0.00011 0.00011 -1.66172 D5 -2.73733 0.00000 0.00000 0.00010 0.00010 -2.73722 D6 0.42935 0.00000 0.00000 0.00010 0.00010 0.42945 D7 -3.10972 -0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 0.00000 0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00001 -0.00001 0.92449 D24 0.41336 -0.00000 0.00000 -0.00001 -0.00001 0.41335 D25 0.92919 -0.00000 0.00000 -0.00001 -0.00001 0.92918 D26 -2.22573 -0.00000 0.00000 -0.00001 -0.00001 -2.22574 D27 -2.73687 -0.00000 0.00000 -0.00001 -0.00001 -2.73689 D28 -2.22104 -0.00000 0.00000 -0.00001 -0.00001 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.516061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059026 0.097908 0.034376 2 6 0 -0.018018 0.038489 1.542969 3 6 0 1.191079 -0.069153 2.238078 4 6 0 1.239032 -0.162115 3.624335 5 6 0 0.059220 -0.146606 4.415891 6 8 0 0.078936 -0.249010 5.722843 7 6 0 -1.159068 -0.022302 3.697991 8 6 0 -1.187349 0.058569 2.310460 9 1 0 -2.147599 0.146544 1.808972 10 1 0 -2.085927 0.002418 4.262443 11 1 0 2.197741 -0.256711 4.123859 12 1 0 2.123154 -0.084877 1.679048 13 1 0 0.786535 0.661637 -0.367928 14 1 0 -0.020669 -0.900658 -0.415715 15 1 0 -0.976081 0.574646 -0.319312 16 6 0 1.390643 1.183478 6.732263 17 1 0 1.879201 0.293704 7.079067 18 1 0 1.597511 1.536833 5.739195 19 6 0 0.204876 1.744215 7.503903 20 8 0 -0.075039 1.172897 8.588379 21 8 0 -0.382962 2.729054 6.988287 22 17 0 3.024036 2.478085 7.594771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382954 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689775 3.416590 3.852524 3.389631 2.155785 11 H 4.684296 3.414341 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428402 13 H 1.092984 2.164982 2.736600 4.101400 4.905830 14 H 1.095987 2.172199 3.033538 4.295846 4.890746 15 H 1.092412 2.161813 3.413400 4.582782 4.900428 16 C 6.938422 5.497645 4.669755 3.390107 2.984526 17 H 7.309085 5.857726 4.903096 3.542988 3.255566 18 H 6.112249 4.739545 3.873267 2.736342 2.636559 19 C 7.653352 6.204185 5.655953 4.444617 3.623843 20 O 8.621301 7.136381 6.593335 5.305730 4.378216 21 O 7.442092 6.084719 5.733415 4.722912 3.883576 22 Cl 8.504709 7.199307 6.208245 5.091292 5.077835 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520210 2.138713 1.086880 0.000000 10 H 2.623473 1.085488 2.149612 2.458474 0.000000 11 H 2.654457 3.391825 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278991 4.939424 13 H 6.198989 4.559039 3.381372 3.689629 5.488711 14 H 6.173853 4.357756 3.116615 3.251107 5.192880 15 H 6.188627 4.065532 2.688247 2.466844 4.748861 16 C 2.188956 4.142673 5.240593 6.150869 4.425093 17 H 2.318370 4.556601 5.674384 6.634054 4.872418 18 H 2.344264 3.767778 4.657997 5.604053 4.254755 19 C 2.676001 4.412017 5.634851 6.365448 4.334592 20 O 3.202628 5.149711 6.472343 7.163049 4.911966 21 O 3.268572 4.358710 5.446154 6.050504 4.214837 22 Cl 4.428857 6.239806 7.177309 8.102923 6.583695 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796980 2.556158 0.000000 14 H 5.093500 3.106365 1.759155 0.000000 15 H 5.523230 3.746154 1.765431 1.760292 0.000000 16 C 3.086960 5.261205 7.144927 7.578194 7.463027 17 H 3.022859 5.418768 7.535717 7.823539 7.935211 18 H 2.487245 4.403526 6.222588 6.814895 6.652420 19 C 4.404533 6.399555 7.967184 8.352639 7.997827 20 O 5.209726 7.358866 9.012166 9.239930 8.973112 21 O 4.876450 6.510518 7.730190 8.253806 7.641614 22 Cl 4.495453 6.509696 8.468203 9.211624 9.069549 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469646 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 -4.926654 0.738708 0.663495 2 6 0 -3.545360 0.315161 0.223383 3 6 0 -2.646977 1.225541 -0.343006 4 6 0 -1.386961 0.839725 -0.785898 5 6 0 -0.937077 -0.503991 -0.682022 6 8 0 0.240205 -0.894108 -1.107244 7 6 0 -1.853567 -1.413452 -0.092122 8 6 0 -3.113721 -1.010741 0.334980 9 1 0 -3.779873 -1.748508 0.774583 10 1 0 -1.549169 -2.449815 0.015487 11 1 0 -0.725014 1.575551 -1.230850 12 1 0 -2.942373 2.266650 -0.444787 13 1 0 -4.921236 1.746185 1.087258 14 1 0 -5.637502 0.746571 -0.170662 15 1 0 -5.327332 0.060739 1.420581 16 6 0 1.923978 0.270106 -0.331974 17 1 0 2.088815 0.479916 -1.370948 18 1 0 1.167134 0.820065 0.195825 19 6 0 2.520884 -0.984149 0.289673 20 8 0 3.277663 -1.665786 -0.447553 21 8 0 2.205737 -1.221115 1.483762 22 17 0 3.507673 1.758193 0.272513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013839 0.2929744 0.2619410 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 805.8170256533 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1675 246. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-14 for 1375 1358. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0034 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 0.13110943D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.21D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005827 0.000003634 0.000000248 2 6 -0.000005389 0.000003241 0.000000218 3 6 -0.000005885 -0.000007281 -0.000000530 4 6 -0.000005822 -0.000007730 -0.000000586 5 6 -0.000005197 0.000002501 0.000000155 6 8 -0.000005248 0.000002293 0.000000154 7 6 -0.000004546 0.000013094 0.000000956 8 6 -0.000004720 0.000013374 0.000000936 9 1 -0.000004282 0.000021725 0.000001556 10 1 -0.000003991 0.000021127 0.000001515 11 1 -0.000006327 -0.000016069 -0.000001179 12 1 -0.000006369 -0.000015357 -0.000001130 13 1 -0.000001168 -0.000003692 -0.000000273 14 1 -0.000014768 0.000003313 0.000000195 15 1 -0.000001895 0.000011605 0.000000835 16 6 0.000007807 -0.000009127 -0.000000641 17 1 0.000000308 -0.000013378 -0.000000971 18 1 0.000010259 -0.000010896 -0.000000758 19 6 0.000013182 0.000001148 0.000000114 20 8 0.000008878 0.000003550 0.000000290 21 8 0.000021401 0.000006248 0.000000524 22 17 0.000019598 -0.000023321 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023321 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000025 RMS 0.000000007 Search for a saddle point. Step number 78 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01022 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23411 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=2.870967353D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00000 0.00000 0.00000 0.00000 2.85409 R2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R3 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 R4 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R5 2.64337 0.00000 0.00000 0.00000 0.00000 2.64338 R6 2.64344 -0.00000 0.00000 -0.00000 -0.00000 2.64344 R7 2.62709 -0.00000 0.00000 -0.00000 -0.00000 2.62709 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.68498 -0.00000 0.00000 0.00000 0.00000 2.68498 R10 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R11 2.47763 -0.00000 0.00000 0.00000 0.00000 2.47763 R12 2.68252 -0.00000 0.00000 -0.00000 -0.00000 2.68252 R13 4.13653 -0.00000 0.00000 -0.00000 -0.00000 4.13653 R14 4.38108 0.00000 0.00000 0.00000 0.00000 4.38108 R15 4.43002 -0.00000 0.00000 -0.00000 -0.00000 4.43002 R16 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 R17 2.05128 0.00000 0.00000 -0.00000 -0.00000 2.05128 R18 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 R20 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 R21 2.87580 -0.00000 0.00000 -0.00000 -0.00000 2.87580 R22 4.26254 0.00000 0.00000 -0.00000 -0.00000 4.26254 R23 2.37598 0.00000 0.00000 0.00000 0.00000 2.37598 R24 2.37634 -0.00000 0.00000 -0.00000 -0.00000 2.37634 A1 1.94652 -0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.95348 -0.00000 0.00000 -0.00000 -0.00000 1.95348 A3 1.94267 0.00000 0.00000 -0.00000 -0.00000 1.94267 A4 1.86679 0.00000 0.00000 -0.00000 -0.00000 1.86679 A5 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A6 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A7 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A8 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A9 2.03869 -0.00000 0.00000 0.00000 0.00000 2.03869 A10 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A11 2.07915 -0.00000 0.00000 0.00000 0.00000 2.07915 A12 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A13 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A14 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A15 2.06929 -0.00000 0.00000 -0.00000 -0.00000 2.06929 A16 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A17 2.01735 0.00000 0.00000 0.00000 0.00000 2.01735 A18 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A19 2.00158 0.00000 0.00000 -0.00000 -0.00000 2.00158 A20 2.18527 -0.00000 0.00000 -0.00000 -0.00000 2.18527 A21 1.52798 0.00000 0.00000 -0.00000 -0.00000 1.52798 A22 0.81560 -0.00000 0.00000 0.00000 0.00000 0.81560 A23 2.12625 -0.00000 0.00000 -0.00000 -0.00000 2.12625 A24 2.06216 0.00000 0.00000 0.00000 0.00000 2.06216 A25 2.09476 0.00000 0.00000 -0.00000 -0.00000 2.09476 A26 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A27 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A28 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A29 1.57883 -0.00000 0.00000 -0.00000 -0.00000 1.57883 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A32 1.59344 0.00000 0.00000 0.00000 0.00000 1.59344 A33 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A34 1.59605 -0.00000 0.00000 -0.00000 -0.00000 1.59605 A35 1.73034 0.00000 0.00000 0.00000 0.00000 1.73034 A36 2.03017 0.00000 0.00000 -0.00000 -0.00000 2.03017 A37 2.03186 -0.00000 0.00000 0.00000 0.00000 2.03186 A38 2.22114 -0.00000 0.00000 -0.00000 -0.00000 2.22114 A39 3.30918 -0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D1 -0.63590 -0.00000 0.00000 -0.00004 -0.00004 -0.63594 D2 2.53077 0.00000 0.00000 -0.00004 -0.00004 2.53073 D3 1.45479 -0.00000 0.00000 -0.00004 -0.00004 1.45475 D4 -1.66172 -0.00000 0.00000 -0.00004 -0.00004 -1.66176 D5 -2.73722 -0.00000 0.00000 -0.00004 -0.00004 -2.73726 D6 0.42945 -0.00000 0.00000 -0.00004 -0.00004 0.42942 D7 -3.10972 0.00000 0.00000 -0.00000 -0.00000 -3.10972 D8 0.02745 -0.00000 0.00000 -0.00000 -0.00000 0.02745 D9 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D10 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D11 3.11905 -0.00000 0.00000 0.00000 0.00000 3.11905 D12 -0.02967 -0.00000 0.00000 0.00000 0.00000 -0.02966 D13 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D14 3.13588 -0.00000 0.00000 0.00000 0.00000 3.13589 D15 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D16 3.12826 -0.00000 0.00000 -0.00000 -0.00000 3.12826 D17 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D18 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D19 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D20 -0.00650 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D23 0.92449 0.00000 0.00000 0.00000 0.00000 0.92450 D24 0.41335 0.00000 0.00000 0.00000 0.00000 0.41335 D25 0.92918 0.00000 0.00000 0.00001 0.00001 0.92919 D26 -2.22574 0.00000 0.00000 0.00000 0.00000 -2.22573 D27 -2.73689 0.00000 0.00000 0.00000 0.00000 -2.73688 D28 -2.22105 0.00000 0.00000 0.00001 0.00001 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D31 -3.11777 0.00000 0.00000 0.00000 0.00000 -3.11777 D32 0.01688 0.00000 0.00000 -0.00000 -0.00000 0.01688 D33 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 D34 -0.01374 0.00000 0.00000 -0.00000 -0.00000 -0.01374 D35 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D36 3.13491 0.00000 0.00000 0.00000 0.00000 3.13492 D37 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D38 1.52997 0.00000 0.00000 0.00000 0.00000 1.52997 D39 -1.61518 0.00000 0.00000 0.00000 0.00000 -1.61518 D40 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D41 -3.05098 0.00000 0.00000 -0.00000 -0.00000 -3.05098 D42 2.99491 -0.00000 0.00000 -0.00000 -0.00000 2.99491 D43 -0.15024 0.00000 0.00000 -0.00000 -0.00000 -0.15025 D44 -1.59538 -0.00000 0.00000 -0.00000 -0.00000 -1.59538 D45 1.54265 -0.00000 0.00000 -0.00000 -0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.562548D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059025 0.097908 0.034377 2 6 0 -0.018018 0.038489 1.542969 3 6 0 1.191078 -0.069159 2.238079 4 6 0 1.239031 -0.162121 3.624335 5 6 0 0.059219 -0.146607 4.415891 6 8 0 0.078935 -0.249010 5.722843 7 6 0 -1.159068 -0.022297 3.697991 8 6 0 -1.187349 0.058574 2.310460 9 1 0 -2.147598 0.146553 1.808972 10 1 0 -2.085927 0.002428 4.262444 11 1 0 2.197739 -0.256722 4.123860 12 1 0 2.123153 -0.084888 1.679049 13 1 0 0.786518 0.661667 -0.367926 14 1 0 -0.020634 -0.900655 -0.415716 15 1 0 -0.976095 0.574617 -0.319312 16 6 0 1.390643 1.183478 6.732262 17 1 0 1.879202 0.293705 7.079064 18 1 0 1.597509 1.536834 5.739193 19 6 0 0.204876 1.744214 7.503903 20 8 0 -0.075036 1.172896 8.588380 21 8 0 -0.382963 2.729053 6.988288 22 17 0 3.024035 2.478087 7.594766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382954 2.768085 2.455376 9 H 2.741112 2.148848 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414341 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092984 2.164983 2.736610 4.101407 4.905831 14 H 1.095987 2.172199 3.033523 4.295836 4.890746 15 H 1.092412 2.161813 3.413405 4.582785 4.900427 16 C 6.938419 5.497643 4.669754 3.390108 2.984525 17 H 7.309083 5.857724 4.903093 3.542986 3.255565 18 H 6.112245 4.739542 3.873267 2.736344 2.636558 19 C 7.653352 6.204185 5.655955 4.444619 3.623843 20 O 8.621301 7.136381 6.593335 5.305731 4.378216 21 O 7.442093 6.084720 5.733418 4.722916 3.883577 22 Cl 8.504705 7.199304 6.208244 5.091293 5.077834 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391825 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559034 3.381364 3.689616 5.488703 14 H 6.173853 4.357767 3.116630 3.251133 5.192897 15 H 6.188625 4.065527 2.688239 2.466830 4.748853 16 C 2.188956 4.142670 5.240590 6.150865 4.425090 17 H 2.318370 4.556600 5.674382 6.634052 4.872417 18 H 2.344264 3.767773 4.657993 5.604047 4.254749 19 C 2.676001 4.412015 5.634849 6.365445 4.334589 20 O 3.202628 5.149710 6.472343 7.163048 4.911966 21 O 3.268572 4.358706 5.446152 6.050500 4.214831 22 Cl 4.428857 6.239802 7.177304 8.102916 6.583690 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796991 2.556177 0.000000 14 H 5.093484 3.106338 1.759155 0.000000 15 H 5.523235 3.746162 1.765431 1.760292 0.000000 16 C 3.086963 5.261206 7.144922 7.578186 7.463032 17 H 3.022858 5.418765 7.535716 7.823529 7.935213 18 H 2.487251 4.403528 6.222582 6.814884 6.652427 19 C 4.404536 6.399557 7.967177 8.352638 7.997834 20 O 5.209727 7.358867 9.012161 9.239931 8.973116 21 O 4.876456 6.510523 7.730178 8.253808 7.641624 22 Cl 4.495457 6.509696 8.468195 9.211609 9.069558 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926652 0.738708 0.663497 2 6 0 -3.545359 0.315160 0.223383 3 6 0 -2.646979 1.225539 -0.343011 4 6 0 -1.386962 0.839723 -0.785903 5 6 0 -0.937076 -0.503992 -0.682022 6 8 0 0.240206 -0.894108 -1.107245 7 6 0 -1.853564 -1.413452 -0.092117 8 6 0 -3.113719 -1.010741 0.334985 9 1 0 -3.779869 -1.748507 0.774591 10 1 0 -1.549165 -2.449814 0.015495 11 1 0 -0.725017 1.575548 -1.230859 12 1 0 -2.942376 2.266647 -0.444795 13 1 0 -4.921229 1.746172 1.087290 14 1 0 -5.637494 0.746604 -0.170667 15 1 0 -5.327343 0.060719 1.420558 16 6 0 1.923977 0.270107 -0.331974 17 1 0 2.088813 0.479919 -1.370947 18 1 0 1.167132 0.820063 0.195827 19 6 0 2.520885 -0.984149 0.289671 20 8 0 3.277664 -1.665783 -0.447556 21 8 0 2.205738 -1.221118 1.483760 22 17 0 3.507669 1.758195 0.272517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013828 0.2929745 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 805.8170627585 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385137/Gau-140703.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1160 543. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-14 for 1332 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0034 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 0.13110943D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 3.25D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.75D+01 1.03D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.00D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.06D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 2.99D-05 9.47D-04. 64 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 6.96D-08 4.76D-05. 32 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.30D-10 9.60D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.78D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 431 with 69 vectors. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005807 0.000003636 0.000000244 2 6 -0.000005375 0.000003237 0.000000227 3 6 -0.000005890 -0.000007275 -0.000000554 4 6 -0.000005822 -0.000007726 -0.000000569 5 6 -0.000005182 0.000002492 0.000000158 6 8 -0.000005259 0.000002289 0.000000148 7 6 -0.000004562 0.000013089 0.000000925 8 6 -0.000004725 0.000013371 0.000000961 9 1 -0.000004279 0.000021723 0.000001559 10 1 -0.000003990 0.000021123 0.000001515 11 1 -0.000006330 -0.000016065 -0.000001182 12 1 -0.000006373 -0.000015355 -0.000001128 13 1 -0.000001177 -0.000003701 -0.000000269 14 1 -0.000014770 0.000003315 0.000000196 15 1 -0.000001900 0.000011609 0.000000832 16 6 0.000007823 -0.000009126 -0.000000636 17 1 0.000000305 -0.000013376 -0.000000966 18 1 0.000010260 -0.000010899 -0.000000753 19 6 0.000013172 0.000001147 0.000000120 20 8 0.000008889 0.000003551 0.000000285 21 8 0.000021393 0.000006275 0.000000516 22 17 0.000019597 -0.000023336 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023336 RMS 0.000008609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000012 RMS 0.000000003 Search for a saddle point. Step number 79 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 0.00003 0.00267 0.00736 0.01023 Eigenvalues --- 0.01430 0.01447 0.01575 0.01734 0.01834 Eigenvalues --- 0.01905 0.02119 0.02151 0.02474 0.02761 Eigenvalues --- 0.02783 0.03665 0.04532 0.05445 0.05710 Eigenvalues --- 0.05813 0.06058 0.06911 0.08229 0.08728 Eigenvalues --- 0.10603 0.11067 0.11757 0.11844 0.12353 Eigenvalues --- 0.12573 0.13715 0.14551 0.17701 0.18670 Eigenvalues --- 0.19270 0.19569 0.20483 0.21765 0.21961 Eigenvalues --- 0.29789 0.30154 0.31961 0.32094 0.33072 Eigenvalues --- 0.33360 0.33673 0.34303 0.34433 0.34897 Eigenvalues --- 0.35124 0.35539 0.35962 0.38577 0.42808 Eigenvalues --- 0.43483 0.47216 0.50754 0.52146 0.72252 Eigenvectors required to have negative eigenvalues: R22 R13 D40 D43 D41 1 0.61517 -0.54855 -0.24046 0.23412 -0.22303 D42 A32 A34 R14 R15 1 0.21669 -0.16646 -0.15738 -0.13671 -0.12466 RFO step: Lambda0=5.880712584D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00000 0.00000 -0.00000 -0.00000 2.85409 R2 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R3 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R4 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R5 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R6 2.64344 -0.00000 0.00000 0.00000 0.00000 2.64344 R7 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R8 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R9 2.68498 -0.00000 0.00000 -0.00000 -0.00000 2.68498 R10 2.05068 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R11 2.47763 0.00000 0.00000 -0.00000 -0.00000 2.47763 R12 2.68252 -0.00000 0.00000 0.00000 0.00000 2.68252 R13 4.13653 0.00000 0.00000 0.00000 0.00000 4.13653 R14 4.38108 -0.00000 0.00000 -0.00000 -0.00000 4.38108 R15 4.43002 0.00000 0.00000 0.00000 0.00000 4.43002 R16 2.62705 -0.00000 0.00000 -0.00000 -0.00000 2.62705 R17 2.05128 -0.00000 0.00000 0.00000 0.00000 2.05128 R18 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R19 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 R20 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 R21 2.87580 0.00000 0.00000 0.00000 0.00000 2.87580 R22 4.26254 -0.00000 0.00000 0.00000 0.00000 4.26254 R23 2.37598 0.00000 0.00000 -0.00000 -0.00000 2.37598 R24 2.37634 0.00000 0.00000 0.00000 0.00000 2.37634 A1 1.94652 0.00000 0.00000 -0.00000 -0.00000 1.94652 A2 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A3 1.94267 0.00000 0.00000 0.00000 0.00000 1.94267 A4 1.86679 -0.00000 0.00000 0.00000 0.00000 1.86679 A5 1.88093 -0.00000 0.00000 0.00000 0.00000 1.88093 A6 1.86924 -0.00000 0.00000 -0.00000 -0.00000 1.86924 A7 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A8 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A9 2.03869 0.00000 0.00000 -0.00000 -0.00000 2.03869 A10 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A11 2.07915 -0.00000 0.00000 -0.00000 -0.00000 2.07915 A12 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A13 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A14 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A15 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A16 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A17 2.01735 0.00000 0.00000 -0.00000 -0.00000 2.01735 A18 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A19 2.00158 -0.00000 0.00000 0.00000 0.00000 2.00158 A20 2.18527 0.00000 0.00000 0.00000 0.00000 2.18527 A21 1.52798 0.00000 0.00000 0.00000 0.00000 1.52798 A22 0.81560 -0.00000 0.00000 -0.00000 -0.00000 0.81560 A23 2.12625 -0.00000 0.00000 0.00000 0.00000 2.12625 A24 2.06216 0.00000 0.00000 -0.00000 -0.00000 2.06216 A25 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A26 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A27 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A28 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 A29 1.57883 0.00000 0.00000 0.00000 0.00000 1.57883 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A32 1.59344 -0.00000 0.00000 -0.00000 -0.00000 1.59344 A33 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A34 1.59605 0.00000 0.00000 0.00000 0.00000 1.59605 A35 1.73034 -0.00000 0.00000 -0.00000 -0.00000 1.73034 A36 2.03017 -0.00000 0.00000 0.00000 0.00000 2.03017 A37 2.03186 0.00000 0.00000 -0.00000 -0.00000 2.03186 A38 2.22114 -0.00000 0.00000 0.00000 0.00000 2.22114 A39 3.30918 0.00000 0.00000 -0.00000 -0.00000 3.30918 A40 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D1 -0.63594 0.00000 0.00000 0.00004 0.00004 -0.63590 D2 2.53073 0.00000 0.00000 0.00005 0.00005 2.53078 D3 1.45475 0.00000 0.00000 0.00004 0.00004 1.45480 D4 -1.66176 0.00000 0.00000 0.00005 0.00005 -1.66171 D5 -2.73726 0.00000 0.00000 0.00004 0.00004 -2.73722 D6 0.42942 0.00000 0.00000 0.00004 0.00004 0.42946 D7 -3.10972 -0.00000 0.00000 0.00000 0.00000 -3.10972 D8 0.02745 0.00000 0.00000 0.00000 0.00000 0.02745 D9 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D10 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D11 3.11905 0.00000 0.00000 -0.00000 -0.00000 3.11905 D12 -0.02966 0.00000 0.00000 -0.00000 -0.00000 -0.02967 D13 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D14 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13588 D15 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D16 3.12826 0.00000 0.00000 0.00000 0.00000 3.12826 D17 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D18 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D19 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D20 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00650 D21 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D22 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D23 0.92450 -0.00000 0.00000 -0.00000 -0.00000 0.92449 D24 0.41335 -0.00000 0.00000 -0.00000 -0.00000 0.41335 D25 0.92919 -0.00000 0.00000 -0.00000 -0.00000 0.92918 D26 -2.22573 -0.00000 0.00000 -0.00000 -0.00000 -2.22574 D27 -2.73688 -0.00000 0.00000 -0.00000 -0.00000 -2.73688 D28 -2.22105 -0.00000 0.00000 -0.00000 -0.00000 -2.22105 D29 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D30 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D31 -3.11777 -0.00000 0.00000 -0.00000 -0.00000 -3.11777 D32 0.01688 -0.00000 0.00000 0.00000 0.00000 0.01688 D33 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 D34 -0.01374 -0.00000 0.00000 0.00000 0.00000 -0.01374 D35 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D36 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D37 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D38 1.52997 -0.00000 0.00000 -0.00000 -0.00000 1.52997 D39 -1.61518 -0.00000 0.00000 -0.00000 -0.00000 -1.61518 D40 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D41 -3.05098 -0.00000 0.00000 0.00000 0.00000 -3.05098 D42 2.99491 0.00000 0.00000 0.00000 0.00000 2.99491 D43 -0.15025 -0.00000 0.00000 0.00000 0.00000 -0.15024 D44 -1.59538 0.00000 0.00000 0.00000 0.00000 -1.59538 D45 1.54265 0.00000 0.00000 0.00000 0.00000 1.54265 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.276992D-13 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,13) 1.093 -DE/DX = 0.0 ! ! R3 R(1,14) 1.096 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3902 -DE/DX = 0.0 ! ! R8 R(3,12) 1.087 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4208 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3111 -DE/DX = 0.0 ! ! R12 R(5,7) 1.4195 -DE/DX = 0.0 ! ! R13 R(6,16) 2.189 -DE/DX = 0.0 ! ! R14 R(6,17) 2.3184 -DE/DX = 0.0 ! ! R15 R(6,18) 2.3443 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0869 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0727 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0742 -DE/DX = 0.0 ! ! R21 R(16,19) 1.5218 -DE/DX = 0.0 ! ! R22 R(16,22) 2.2556 -DE/DX = 0.0 ! ! R23 R(19,20) 1.2573 -DE/DX = 0.0 ! ! R24 R(19,21) 1.2575 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.5273 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.926 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.3067 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.9591 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7692 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.0997 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.524 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.6528 -DE/DX = 0.0 ! ! A9 A(3,2,8) 116.8085 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.0379 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.1263 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.8353 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.7462 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6906 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.5616 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.8201 -DE/DX = 0.0 ! ! A17 A(4,5,7) 115.5856 -DE/DX = 0.0 ! ! A18 A(6,5,7) 121.5926 -DE/DX = 0.0 ! ! A19 A(5,6,16) 114.6818 -DE/DX = 0.0 ! ! A20 A(5,6,17) 125.2068 -DE/DX = 0.0 ! ! A21 A(5,6,18) 87.5466 -DE/DX = 0.0 ! ! A22 A(17,6,18) 46.7306 -DE/DX = 0.0 ! ! A23 A(5,7,8) 121.8249 -DE/DX = 0.0 ! ! A24 A(5,7,10) 118.1531 -DE/DX = 0.0 ! ! A25 A(8,7,10) 120.0208 -DE/DX = 0.0 ! ! A26 A(2,8,7) 121.9902 -DE/DX = 0.0 ! ! A27 A(2,8,9) 119.1135 -DE/DX = 0.0 ! ! A28 A(7,8,9) 118.895 -DE/DX = 0.0 ! ! A29 A(6,16,19) 90.4606 -DE/DX = 0.0 ! ! A30 A(17,16,18) 118.9499 -DE/DX = 0.0 ! ! A31 A(17,16,19) 119.7744 -DE/DX = 0.0 ! ! A32 A(17,16,22) 91.2973 -DE/DX = 0.0 ! ! A33 A(18,16,19) 119.8427 -DE/DX = 0.0 ! ! A34 A(18,16,22) 91.4468 -DE/DX = 0.0 ! ! A35 A(19,16,22) 99.1413 -DE/DX = 0.0 ! ! A36 A(16,19,20) 116.3203 -DE/DX = 0.0 ! ! A37 A(16,19,21) 116.4172 -DE/DX = 0.0 ! ! A38 A(20,19,21) 127.2621 -DE/DX = 0.0 ! ! A39 L(6,16,22,19,-1) 189.6019 -DE/DX = 0.0 ! ! A40 L(6,16,22,19,-2) 179.0694 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -36.4368 -DE/DX = 0.0 ! ! D2 D(13,1,2,8) 145.0004 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 83.3511 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) -95.2117 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -156.8334 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) 24.6037 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.1737 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 1.5727 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.4556 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) -179.798 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) 178.7084 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -1.6996 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 0.0811 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) 179.673 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.3035 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.2358 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.9494 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.5113 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.1603 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -0.3723 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -0.3841 -DE/DX = 0.0 ! ! D22 D(11,4,5,7) -179.9167 -DE/DX = 0.0 ! ! D23 D(4,5,6,16) 52.9699 -DE/DX = 0.0 ! ! D24 D(4,5,6,17) 23.6832 -DE/DX = 0.0 ! ! D25 D(4,5,6,18) 53.2384 -DE/DX = 0.0 ! ! D26 D(7,5,6,16) -127.525 -DE/DX = 0.0 ! ! D27 D(7,5,6,17) -156.8117 -DE/DX = 0.0 ! ! D28 D(7,5,6,18) -127.2565 -DE/DX = 0.0 ! ! D29 D(4,5,7,8) 0.9036 -DE/DX = 0.0 ! ! D30 D(4,5,7,10) -179.494 -DE/DX = 0.0 ! ! D31 D(6,5,7,8) -178.6353 -DE/DX = 0.0 ! ! D32 D(6,5,7,10) 0.9671 -DE/DX = 0.0 ! ! D33 D(5,6,16,19) 120.5323 -DE/DX = 0.0 ! ! D34 D(5,7,8,2) -0.7874 -DE/DX = 0.0 ! ! D35 D(5,7,8,9) 179.6198 -DE/DX = 0.0 ! ! D36 D(10,7,8,2) 179.6174 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.0246 -DE/DX = 0.0 ! ! D38 D(6,16,19,20) 87.6607 -DE/DX = 0.0 ! ! D39 D(6,16,19,21) -92.5431 -DE/DX = 0.0 ! ! D40 D(17,16,19,20) 5.3957 -DE/DX = 0.0 ! ! D41 D(17,16,19,21) -174.8082 -DE/DX = 0.0 ! ! D42 D(18,16,19,20) 171.5955 -DE/DX = 0.0 ! ! D43 D(18,16,19,21) -8.6084 -DE/DX = 0.0 ! ! D44 D(22,16,19,20) -91.4087 -DE/DX = 0.0 ! ! D45 D(22,16,19,21) 88.3875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059025 0.097908 0.034377 2 6 0 -0.018018 0.038489 1.542969 3 6 0 1.191078 -0.069159 2.238079 4 6 0 1.239031 -0.162121 3.624335 5 6 0 0.059219 -0.146607 4.415891 6 8 0 0.078935 -0.249010 5.722843 7 6 0 -1.159068 -0.022297 3.697991 8 6 0 -1.187349 0.058574 2.310460 9 1 0 -2.147598 0.146553 1.808972 10 1 0 -2.085927 0.002428 4.262444 11 1 0 2.197739 -0.256722 4.123860 12 1 0 2.123153 -0.084888 1.679049 13 1 0 0.786518 0.661667 -0.367926 14 1 0 -0.020634 -0.900655 -0.415716 15 1 0 -0.976095 0.574617 -0.319312 16 6 0 1.390643 1.183478 6.732262 17 1 0 1.879202 0.293705 7.079064 18 1 0 1.597509 1.536834 5.739193 19 6 0 0.204876 1.744214 7.503903 20 8 0 -0.075036 1.172896 8.588380 21 8 0 -0.382963 2.729053 6.988288 22 17 0 3.024035 2.478087 7.594766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398814 0.000000 4 C 3.826273 2.439775 1.390197 0.000000 5 C 4.389925 2.879914 2.455600 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827089 2.439223 2.767079 2.403300 1.419527 8 C 2.540712 1.398850 2.382954 2.768085 2.455376 9 H 2.741112 2.148848 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389631 2.155785 11 H 4.684295 3.414341 2.145860 1.085171 2.161175 12 H 2.738661 2.149036 1.086980 2.138172 3.428403 13 H 1.092984 2.164983 2.736610 4.101407 4.905831 14 H 1.095987 2.172199 3.033523 4.295836 4.890746 15 H 1.092412 2.161813 3.413405 4.582785 4.900427 16 C 6.938419 5.497643 4.669754 3.390108 2.984525 17 H 7.309083 5.857724 4.903093 3.542986 3.255565 18 H 6.112245 4.739542 3.873267 2.736344 2.636558 19 C 7.653352 6.204185 5.655955 4.444619 3.623843 20 O 8.621301 7.136381 6.593335 5.305731 4.378216 21 O 7.442093 6.084720 5.733418 4.722916 3.883577 22 Cl 8.504705 7.199304 6.208244 5.091293 5.077834 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652730 1.390173 0.000000 9 H 4.520211 2.138713 1.086880 0.000000 10 H 2.623474 1.085488 2.149612 2.458474 0.000000 11 H 2.654456 3.391825 3.853135 4.939969 4.293735 12 H 4.534097 3.853962 3.373231 4.278991 4.939424 13 H 6.198990 4.559034 3.381364 3.689616 5.488703 14 H 6.173853 4.357767 3.116630 3.251133 5.192897 15 H 6.188625 4.065527 2.688239 2.466830 4.748853 16 C 2.188956 4.142670 5.240590 6.150865 4.425090 17 H 2.318370 4.556600 5.674382 6.634052 4.872417 18 H 2.344264 3.767773 4.657993 5.604047 4.254749 19 C 2.676001 4.412015 5.634849 6.365445 4.334589 20 O 3.202628 5.149710 6.472343 7.163048 4.911966 21 O 3.268572 4.358706 5.446152 6.050500 4.214831 22 Cl 4.428857 6.239802 7.177304 8.102916 6.583690 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796991 2.556177 0.000000 14 H 5.093484 3.106338 1.759155 0.000000 15 H 5.523235 3.746162 1.765431 1.760292 0.000000 16 C 3.086963 5.261206 7.144922 7.578186 7.463032 17 H 3.022858 5.418765 7.535716 7.823529 7.935213 18 H 2.487251 4.403528 6.222582 6.814884 6.652427 19 C 4.404536 6.399557 7.967177 8.352638 7.997834 20 O 5.209727 7.358867 9.012161 9.239931 8.973116 21 O 4.876456 6.510523 7.730178 8.253808 7.641624 22 Cl 4.495457 6.509696 8.468195 9.211609 9.069558 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255622 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366438 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255637 2.519546 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469645 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 -4.926652 0.738708 0.663497 2 6 0 -3.545359 0.315160 0.223383 3 6 0 -2.646979 1.225539 -0.343011 4 6 0 -1.386962 0.839723 -0.785903 5 6 0 -0.937076 -0.503992 -0.682022 6 8 0 0.240206 -0.894108 -1.107245 7 6 0 -1.853564 -1.413452 -0.092117 8 6 0 -3.113719 -1.010741 0.334985 9 1 0 -3.779869 -1.748507 0.774591 10 1 0 -1.549165 -2.449814 0.015495 11 1 0 -0.725017 1.575548 -1.230859 12 1 0 -2.942376 2.266647 -0.444795 13 1 0 -4.921229 1.746172 1.087290 14 1 0 -5.637494 0.746604 -0.170667 15 1 0 -5.327343 0.060719 1.420558 16 6 0 1.923977 0.270107 -0.331974 17 1 0 2.088813 0.479919 -1.370947 18 1 0 1.167132 0.820063 0.195827 19 6 0 2.520885 -0.984149 0.289671 20 8 0 3.277664 -1.665783 -0.447556 21 8 0 2.205738 -1.221118 1.483760 22 17 0 3.507669 1.758195 0.272517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013828 0.2929745 0.2619411 ********************************************************************** 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 -- -101.48128 -19.05559 -19.05525 -19.05501 -10.25169 Alpha occ. eigenvalues -- -10.21962 -10.19847 -10.15731 -10.15650 -10.15638 Alpha occ. eigenvalues -- -10.15623 -10.14558 -10.14498 -9.39511 -7.15625 Alpha occ. eigenvalues -- -7.15180 -7.15175 -1.01733 -0.95903 -0.92919 Alpha occ. eigenvalues -- -0.83136 -0.75784 -0.74015 -0.72866 -0.68414 Alpha occ. eigenvalues -- -0.65423 -0.59178 -0.55836 -0.50509 -0.47306 Alpha occ. eigenvalues -- -0.45522 -0.44533 -0.43691 -0.42745 -0.41172 Alpha occ. eigenvalues -- -0.40610 -0.40150 -0.39072 -0.37957 -0.37556 Alpha occ. eigenvalues -- -0.36299 -0.33958 -0.32947 -0.30855 -0.28755 Alpha occ. eigenvalues -- -0.27347 -0.27177 -0.24633 -0.24309 -0.24125 Alpha occ. eigenvalues -- -0.22904 -0.22330 -0.18132 Alpha virt. eigenvalues -- -0.04268 -0.00201 0.00809 0.01753 0.01922 Alpha virt. eigenvalues -- 0.02656 0.03468 0.04364 0.04696 0.04948 Alpha virt. eigenvalues -- 0.05730 0.06154 0.06342 0.06978 0.07278 Alpha virt. eigenvalues -- 0.08025 0.08530 0.08911 0.09717 0.10035 Alpha virt. eigenvalues -- 0.10354 0.11148 0.11494 0.11917 0.12805 Alpha virt. eigenvalues -- 0.13486 0.13896 0.14011 0.15332 0.15546 Alpha virt. eigenvalues -- 0.16263 0.16465 0.17219 0.17312 0.17618 Alpha virt. eigenvalues -- 0.18612 0.19206 0.19984 0.20198 0.20711 Alpha virt. eigenvalues -- 0.21476 0.21747 0.22081 0.22297 0.22933 Alpha virt. eigenvalues -- 0.23259 0.23612 0.24277 0.24636 0.24892 Alpha virt. eigenvalues -- 0.26120 0.26339 0.26660 0.27681 0.27813 Alpha virt. eigenvalues -- 0.28234 0.28424 0.29176 0.29603 0.31013 Alpha virt. eigenvalues -- 0.31452 0.32149 0.32549 0.33479 0.34601 Alpha virt. eigenvalues -- 0.35224 0.35889 0.36801 0.37360 0.39060 Alpha virt. eigenvalues -- 0.39502 0.40435 0.42110 0.43467 0.44737 Alpha virt. eigenvalues -- 0.44863 0.46400 0.47277 0.47707 0.48351 Alpha virt. eigenvalues -- 0.48836 0.49118 0.50596 0.51733 0.52856 Alpha virt. eigenvalues -- 0.53325 0.53585 0.53958 0.54685 0.55144 Alpha virt. eigenvalues -- 0.55799 0.56344 0.57322 0.58109 0.59597 Alpha virt. eigenvalues -- 0.60838 0.61109 0.62424 0.63000 0.64055 Alpha virt. eigenvalues -- 0.64500 0.65359 0.65656 0.67027 0.67867 Alpha virt. eigenvalues -- 0.68633 0.69263 0.69757 0.70099 0.71353 Alpha virt. eigenvalues -- 0.71952 0.72643 0.73849 0.74611 0.74866 Alpha virt. eigenvalues -- 0.75366 0.77045 0.78430 0.79200 0.79628 Alpha virt. eigenvalues -- 0.80376 0.81362 0.82347 0.82874 0.83182 Alpha virt. eigenvalues -- 0.84331 0.84977 0.86844 0.87834 0.88499 Alpha virt. eigenvalues -- 0.88916 0.90409 0.91016 0.93740 0.94152 Alpha virt. eigenvalues -- 0.96317 0.99048 1.00961 1.03255 1.03705 Alpha virt. eigenvalues -- 1.05802 1.05947 1.08304 1.09643 1.10380 Alpha virt. eigenvalues -- 1.12607 1.12927 1.14481 1.15780 1.17652 Alpha virt. eigenvalues -- 1.18082 1.19340 1.20687 1.21514 1.21654 Alpha virt. eigenvalues -- 1.23133 1.25251 1.26707 1.27757 1.28364 Alpha virt. eigenvalues -- 1.29118 1.29803 1.33173 1.33687 1.34336 Alpha virt. eigenvalues -- 1.35031 1.36489 1.37365 1.37833 1.39074 Alpha virt. eigenvalues -- 1.40150 1.41391 1.41983 1.45339 1.49875 Alpha virt. eigenvalues -- 1.53181 1.55006 1.56896 1.58464 1.59522 Alpha virt. eigenvalues -- 1.61772 1.65112 1.66092 1.67134 1.69500 Alpha virt. eigenvalues -- 1.70460 1.71377 1.72482 1.76167 1.77561 Alpha virt. eigenvalues -- 1.79457 1.81075 1.82252 1.83279 1.84445 Alpha virt. eigenvalues -- 1.85160 1.86473 1.88597 1.92019 1.95352 Alpha virt. eigenvalues -- 1.96654 2.01378 2.02328 2.06648 2.07792 Alpha virt. eigenvalues -- 2.15841 2.19822 2.22471 2.23062 2.25011 Alpha virt. eigenvalues -- 2.25564 2.27867 2.28982 2.31020 2.32230 Alpha virt. eigenvalues -- 2.35979 2.36745 2.37318 2.38792 2.41351 Alpha virt. eigenvalues -- 2.42387 2.42817 2.45050 2.45766 2.49935 Alpha virt. eigenvalues -- 2.50818 2.51941 2.53198 2.57180 2.60728 Alpha virt. eigenvalues -- 2.62328 2.66533 2.68155 2.68730 2.69357 Alpha virt. eigenvalues -- 2.71581 2.72796 2.74203 2.74527 2.76925 Alpha virt. eigenvalues -- 2.78484 2.79191 2.80575 2.83520 2.85345 Alpha virt. eigenvalues -- 2.90282 2.90552 2.91364 2.95469 2.96422 Alpha virt. eigenvalues -- 2.99371 3.03337 3.05857 3.08381 3.08862 Alpha virt. eigenvalues -- 3.10618 3.13079 3.14428 3.15575 3.17852 Alpha virt. eigenvalues -- 3.20050 3.24496 3.26468 3.29660 3.29878 Alpha virt. eigenvalues -- 3.34228 3.34741 3.35123 3.36566 3.37598 Alpha virt. eigenvalues -- 3.39165 3.40176 3.41021 3.42599 3.44532 Alpha virt. eigenvalues -- 3.46372 3.48699 3.49401 3.49918 3.52351 Alpha virt. eigenvalues -- 3.53574 3.55057 3.55501 3.58937 3.59335 Alpha virt. eigenvalues -- 3.60260 3.61633 3.63921 3.65736 3.66883 Alpha virt. eigenvalues -- 3.68627 3.70392 3.73607 3.75421 3.76067 Alpha virt. eigenvalues -- 3.79513 3.79924 3.81871 3.85843 3.87757 Alpha virt. eigenvalues -- 3.89805 3.95798 3.96623 3.98558 4.08165 Alpha virt. eigenvalues -- 4.10216 4.11039 4.15064 4.16306 4.20076 Alpha virt. eigenvalues -- 4.26439 4.32004 4.37135 4.48387 4.55365 Alpha virt. eigenvalues -- 4.69251 4.80314 4.86724 5.10036 5.15064 Alpha virt. eigenvalues -- 5.20954 5.21781 5.24450 5.29405 5.46383 Alpha virt. eigenvalues -- 5.84809 5.99818 6.11659 6.80602 6.87335 Alpha virt. eigenvalues -- 6.90380 6.90739 6.98046 7.03970 7.07613 Alpha virt. eigenvalues -- 7.12585 7.14360 7.18217 7.27377 7.28933 Alpha virt. eigenvalues -- 7.32859 7.37809 7.40925 9.80167 23.68948 Alpha virt. eigenvalues -- 23.89048 23.94927 24.03670 24.08195 24.10428 Alpha virt. eigenvalues -- 24.13332 24.15165 24.23406 25.91221 25.94355 Alpha virt. eigenvalues -- 26.50747 50.02132 50.08232 50.11059 215.79201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.585691 -0.139404 0.043088 -0.059248 -0.084472 -0.003489 2 C -0.139404 6.074596 -0.515523 0.582259 -1.037410 -0.039923 3 C 0.043088 -0.515523 7.667808 -1.151369 0.766971 -0.037232 4 C -0.059248 0.582259 -1.151369 8.687076 -0.769211 -0.194178 5 C -0.084472 -1.037410 0.766971 -0.769211 7.165533 0.548919 6 O -0.003489 -0.039923 -0.037232 -0.194178 0.548919 8.741233 7 C 0.114653 0.792348 -0.797449 -1.180385 -1.014471 -0.359620 8 C -0.175790 -0.220134 0.211270 -0.477891 0.656132 0.001151 9 H -0.001525 -0.094998 0.036454 -0.022297 0.014997 -0.000888 10 H 0.001765 0.031377 -0.017228 0.048631 -0.110891 0.008507 11 H 0.001482 0.037280 -0.085626 0.460037 -0.116911 0.006684 12 H -0.001999 -0.089970 0.407204 -0.024842 0.016261 -0.000936 13 H 0.456470 -0.099353 0.009981 0.011059 -0.002012 -0.000025 14 H 0.346842 0.036990 -0.045387 -0.000089 0.004892 0.000028 15 H 0.453456 -0.092679 0.005540 -0.000421 -0.002928 -0.000019 16 C -0.005855 -0.011352 0.003815 0.066058 -0.101146 0.063185 17 H 0.000083 0.001425 -0.004940 -0.000899 0.027349 -0.034126 18 H 0.001189 0.007577 -0.010784 0.045147 -0.025847 -0.044026 19 C -0.001672 0.002874 -0.005718 -0.008433 -0.018295 0.012108 20 O 0.000025 0.000509 -0.001570 0.016087 -0.000435 -0.003934 21 O -0.000047 -0.000336 0.005365 -0.038985 0.015916 -0.004398 22 Cl -0.000711 -0.004887 0.002804 0.020081 -0.044595 0.042451 7 8 9 10 11 12 1 C 0.114653 -0.175790 -0.001525 0.001765 0.001482 -0.001999 2 C 0.792348 -0.220134 -0.094998 0.031377 0.037280 -0.089970 3 C -0.797449 0.211270 0.036454 -0.017228 -0.085626 0.407204 4 C -1.180385 -0.477891 -0.022297 0.048631 0.460037 -0.024842 5 C -1.014471 0.656132 0.014997 -0.110891 -0.116911 0.016261 6 O -0.359620 0.001151 -0.000888 0.008507 0.006684 -0.000936 7 C 9.326373 -1.236858 -0.027457 0.459534 0.053078 -0.024635 8 C -1.236858 7.380375 0.421293 -0.081553 -0.018112 0.044561 9 H -0.027457 0.421293 0.593708 -0.007640 0.000126 -0.000569 10 H 0.459534 -0.081553 -0.007640 0.588605 -0.000546 0.000131 11 H 0.053078 -0.018112 0.000126 -0.000546 0.583137 -0.007407 12 H -0.024635 0.044561 -0.000569 0.000131 -0.007407 0.593782 13 H 0.003299 -0.014603 -0.000034 0.000018 -0.000043 0.002818 14 H -0.008779 0.017734 0.000477 0.000014 0.000009 0.000990 15 H 0.015360 -0.010942 0.004033 -0.000055 0.000019 -0.000088 16 C -0.119962 0.059856 0.000157 -0.000553 -0.002526 0.000109 17 H -0.003560 -0.000992 -0.000001 0.000024 -0.000304 0.000007 18 H 0.012973 -0.007949 -0.000005 0.000055 -0.000500 0.000082 19 C 0.027502 -0.017556 -0.000020 0.000652 0.001634 0.000087 20 O -0.016238 -0.003970 -0.000000 0.000083 -0.000045 0.000000 21 O 0.038182 -0.002768 0.000000 -0.000505 0.000132 -0.000002 22 Cl -0.016530 0.005662 0.000005 -0.000004 0.000369 -0.000044 13 14 15 16 17 18 1 C 0.456470 0.346842 0.453456 -0.005855 0.000083 0.001189 2 C -0.099353 0.036990 -0.092679 -0.011352 0.001425 0.007577 3 C 0.009981 -0.045387 0.005540 0.003815 -0.004940 -0.010784 4 C 0.011059 -0.000089 -0.000421 0.066058 -0.000899 0.045147 5 C -0.002012 0.004892 -0.002928 -0.101146 0.027349 -0.025847 6 O -0.000025 0.000028 -0.000019 0.063185 -0.034126 -0.044026 7 C 0.003299 -0.008779 0.015360 -0.119962 -0.003560 0.012973 8 C -0.014603 0.017734 -0.010942 0.059856 -0.000992 -0.007949 9 H -0.000034 0.000477 0.004033 0.000157 -0.000001 -0.000005 10 H 0.000018 0.000014 -0.000055 -0.000553 0.000024 0.000055 11 H -0.000043 0.000009 0.000019 -0.002526 -0.000304 -0.000500 12 H 0.002818 0.000990 -0.000088 0.000109 0.000007 0.000082 13 H 0.574591 -0.038531 -0.025587 -0.000086 0.000000 0.000002 14 H -0.038531 0.588695 -0.033480 0.000117 -0.000000 -0.000001 15 H -0.025587 -0.033480 0.568397 -0.000058 0.000000 0.000000 16 C -0.000086 0.000117 -0.000058 5.317027 0.415042 0.424751 17 H 0.000000 -0.000000 0.000000 0.415042 0.557473 -0.030849 18 H 0.000002 -0.000001 0.000000 0.424751 -0.030849 0.562292 19 C -0.000022 0.000014 -0.000006 0.162337 -0.027250 -0.038609 20 O 0.000000 -0.000000 0.000000 -0.057607 -0.008552 0.009525 21 O 0.000000 -0.000000 0.000000 -0.075908 0.008501 -0.010276 22 Cl -0.000003 0.000001 -0.000001 0.024028 -0.067650 -0.071928 19 20 21 22 1 C -0.001672 0.000025 -0.000047 -0.000711 2 C 0.002874 0.000509 -0.000336 -0.004887 3 C -0.005718 -0.001570 0.005365 0.002804 4 C -0.008433 0.016087 -0.038985 0.020081 5 C -0.018295 -0.000435 0.015916 -0.044595 6 O 0.012108 -0.003934 -0.004398 0.042451 7 C 0.027502 -0.016238 0.038182 -0.016530 8 C -0.017556 -0.003970 -0.002768 0.005662 9 H -0.000020 -0.000000 0.000000 0.000005 10 H 0.000652 0.000083 -0.000505 -0.000004 11 H 0.001634 -0.000045 0.000132 0.000369 12 H 0.000087 0.000000 -0.000002 -0.000044 13 H -0.000022 0.000000 0.000000 -0.000003 14 H 0.000014 -0.000000 -0.000000 0.000001 15 H -0.000006 0.000000 0.000000 -0.000001 16 C 0.162337 -0.057607 -0.075908 0.024028 17 H -0.027250 -0.008552 0.008501 -0.067650 18 H -0.038609 0.009525 -0.010276 -0.071928 19 C 4.704847 0.385757 0.376603 0.009330 20 O 0.385757 8.506511 -0.096008 -0.014252 21 O 0.376603 -0.096008 8.508218 -0.013334 22 Cl 0.009330 -0.014252 -0.013334 17.625466 Mulliken charges: 1 1 C -0.530534 2 C 0.778735 3 C -0.487472 4 C -0.008189 5 C 0.111654 6 O -0.701472 7 C -0.037358 8 C -0.528915 9 H 0.084188 10 H 0.079580 11 H 0.088034 12 H 0.084457 13 H 0.122060 14 H 0.129461 15 H 0.119458 16 C -0.161427 17 H 0.169219 18 H 0.177180 19 C 0.433837 20 O -0.715886 21 O -0.710351 22 Cl -0.496258 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159554 2 C 0.778735 3 C -0.403015 4 C 0.079845 5 C 0.111654 6 O -0.701472 7 C 0.042222 8 C -0.444728 16 C 0.184971 19 C 0.433837 20 O -0.715886 21 O -0.710351 22 Cl -0.496258 APT charges: 1 1 C 0.165732 2 C -0.215293 3 C 0.100977 4 C -0.264118 5 C 1.086570 6 O -1.848381 7 C -0.343721 8 C 0.133517 9 H 0.001826 10 H 0.015439 11 H 0.017555 12 H 0.007367 13 H -0.049206 14 H -0.089496 15 H -0.042864 16 C 1.563598 17 H -0.066138 18 H -0.064560 19 C 1.680842 20 O -1.267070 21 O -1.232662 22 Cl -1.289915 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015834 2 C -0.215293 3 C 0.108344 4 C -0.246563 5 C 1.086570 6 O -1.848381 7 C -0.328281 8 C 0.135343 16 C 1.432900 19 C 1.680842 20 O -1.267070 21 O -1.232662 22 Cl -1.289915 Electronic spatial extent (au): = 4130.9341 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.9303 Y= 5.7131 Z= -1.2131 Tot= 20.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.0194 YY= -113.6550 ZZ= -104.7392 XY= 5.7438 XZ= -9.7363 YZ= -2.7111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5482 YY= 14.8162 ZZ= 23.7320 XY= 5.7438 XZ= -9.7363 YZ= -2.7111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -234.7262 YYY= 5.6099 ZZZ= -7.7008 XYY= -77.4706 XXY= 7.2406 XXZ= -7.3473 XZZ= -12.9306 YZZ= 14.6877 YYZ= -2.3338 XYZ= 0.5608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5469.7783 YYYY= -978.4608 ZZZZ= -393.6713 XXXY= -13.1574 XXXZ= -58.1807 YYYX= -6.2252 YYYZ= -9.6861 ZZZX= -38.3159 ZZZY= 8.0816 XXYY= -1149.9787 XXZZ= -890.6197 YYZZ= -237.4023 XXYZ= -28.7543 YYXZ= -18.7505 ZZXY= 24.3583 N-N= 8.058170627585D+02 E-N=-4.080959807657D+03 KE= 1.031245264575D+03 Exact polarizability: 335.107 23.142 234.194 -13.149 0.978 170.487 Approx polarizability: 327.686 21.961 259.760 -19.602 4.580 193.106 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -426.1044 -0.0030 -0.0030 -0.0029 5.8456 9.4935 Low frequencies --- 15.4409 20.5156 31.2986 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 450.6462217 135.2648022 68.3497442 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 -- -426.1018 20.4582 25.7699 Red. masses -- 12.6755 1.0226 5.8496 Frc consts -- 1.3559 0.0003 0.0023 IR Inten -- 2262.4032 0.4692 1.3628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.02 0.01 -0.08 -0.12 -0.03 2 6 -0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.06 -0.07 -0.00 3 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.19 4 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.01 0.07 0.21 5 6 -0.02 -0.07 -0.07 -0.00 -0.01 0.00 -0.01 0.05 0.02 6 8 -0.18 -0.10 -0.14 0.00 -0.01 0.00 0.00 0.09 0.02 7 6 -0.06 -0.02 0.02 0.00 -0.00 0.01 -0.06 -0.03 -0.17 8 6 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.08 -0.09 -0.18 9 1 -0.05 0.02 0.05 -0.00 0.00 0.01 -0.11 -0.15 -0.34 10 1 -0.08 -0.03 -0.00 -0.00 -0.00 0.01 -0.07 -0.05 -0.31 11 1 -0.01 -0.03 -0.03 -0.00 -0.01 -0.02 0.04 0.13 0.36 12 1 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 0.03 0.34 13 1 -0.03 0.02 0.01 0.11 -0.20 0.53 -0.11 -0.17 0.07 14 1 -0.04 0.02 0.01 0.14 0.57 -0.10 -0.04 -0.05 -0.06 15 1 -0.02 0.02 0.01 -0.22 -0.31 -0.40 -0.12 -0.20 -0.12 16 6 0.70 0.52 0.28 -0.00 -0.00 0.00 0.05 0.05 -0.02 17 1 0.05 -0.01 0.07 -0.00 -0.00 -0.00 0.06 -0.03 -0.03 18 1 0.09 -0.02 -0.01 -0.00 -0.00 0.00 0.09 0.13 -0.05 19 6 0.11 0.08 0.04 0.00 0.00 0.00 -0.04 0.04 0.06 20 8 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.06 0.12 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.07 0.15 0.08 22 17 -0.13 -0.13 -0.04 -0.01 0.00 -0.00 0.17 -0.04 -0.13 4 5 6 A A A Frequencies -- 33.5687 49.2700 116.8689 Red. masses -- 6.5390 5.4479 11.1563 Frc consts -- 0.0043 0.0078 0.0898 IR Inten -- 3.8221 1.6666 0.2791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 -0.20 -0.15 -0.13 -0.12 0.07 0.02 0.17 2 6 -0.09 0.05 -0.07 -0.10 -0.05 -0.04 -0.01 -0.01 -0.03 3 6 0.02 0.03 0.06 -0.18 -0.03 -0.14 -0.04 -0.03 -0.10 4 6 0.04 -0.02 0.17 -0.14 0.04 -0.08 -0.06 -0.03 -0.15 5 6 -0.04 -0.04 0.14 -0.03 0.09 0.06 -0.03 -0.02 -0.10 6 8 -0.03 -0.09 0.22 -0.01 0.13 0.06 0.00 -0.00 -0.01 7 6 -0.14 -0.03 0.02 0.07 0.08 0.19 -0.05 -0.03 -0.14 8 6 -0.17 0.02 -0.09 0.03 0.01 0.14 -0.03 -0.03 -0.09 9 1 -0.25 0.03 -0.19 0.10 0.00 0.23 -0.02 -0.02 -0.07 10 1 -0.21 -0.05 -0.00 0.16 0.12 0.31 -0.05 -0.03 -0.15 11 1 0.11 -0.03 0.26 -0.20 0.04 -0.16 -0.06 -0.04 -0.17 12 1 0.08 0.05 0.08 -0.28 -0.07 -0.27 -0.04 -0.02 -0.09 13 1 -0.13 0.11 -0.25 -0.23 -0.15 -0.07 0.17 0.02 0.17 14 1 -0.05 0.07 -0.26 -0.09 -0.12 -0.17 -0.06 0.05 0.28 15 1 -0.19 0.13 -0.21 -0.18 -0.19 -0.18 0.17 0.04 0.23 16 6 -0.00 -0.03 0.08 0.04 0.06 0.04 0.01 0.00 0.04 17 1 -0.13 0.02 0.07 0.00 0.09 0.04 0.02 0.03 0.05 18 1 0.03 -0.10 0.19 0.09 0.08 0.10 0.00 -0.01 0.05 19 6 0.14 -0.02 -0.04 0.01 0.01 -0.03 0.02 0.00 0.03 20 8 0.10 0.06 -0.16 -0.05 0.01 -0.10 -0.39 -0.27 -0.15 21 8 0.29 -0.10 -0.02 0.05 -0.03 -0.03 0.45 0.27 0.20 22 17 -0.03 0.04 -0.04 0.18 -0.07 0.03 0.01 0.04 0.10 7 8 9 A A A Frequencies -- 119.6356 138.2321 166.2185 Red. masses -- 5.7951 8.5808 11.6846 Frc consts -- 0.0489 0.0966 0.1902 IR Inten -- 11.3261 3.0384 16.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.26 0.10 0.12 0.02 0.07 0.00 0.07 2 6 -0.08 0.00 -0.02 0.04 -0.02 -0.03 0.02 -0.02 -0.05 3 6 -0.12 -0.02 -0.12 0.09 -0.09 -0.05 0.01 -0.02 -0.08 4 6 -0.14 -0.04 -0.17 0.07 -0.17 -0.01 0.02 -0.01 -0.05 5 6 -0.11 -0.02 -0.09 0.02 -0.17 0.07 0.04 -0.00 0.02 6 8 -0.05 0.00 0.02 0.06 -0.18 0.20 0.08 0.03 0.13 7 6 -0.14 -0.03 -0.15 -0.07 -0.13 0.01 0.02 -0.02 -0.04 8 6 -0.11 -0.01 -0.09 -0.06 -0.05 -0.03 0.02 -0.02 -0.06 9 1 -0.10 -0.01 -0.06 -0.11 -0.01 -0.04 0.02 -0.02 -0.06 10 1 -0.15 -0.03 -0.16 -0.13 -0.15 0.03 0.03 -0.02 -0.03 11 1 -0.15 -0.05 -0.19 0.12 -0.22 -0.02 0.03 -0.02 -0.04 12 1 -0.11 -0.02 -0.11 0.16 -0.07 -0.07 -0.00 -0.03 -0.09 13 1 0.16 0.07 0.25 0.23 0.15 -0.03 0.13 -0.00 0.07 14 1 -0.16 0.10 0.41 0.05 0.14 0.07 -0.02 0.01 0.14 15 1 0.15 0.09 0.35 0.08 0.21 0.09 0.13 0.01 0.11 16 6 -0.02 -0.03 0.08 -0.09 0.23 -0.03 0.10 0.07 0.32 17 1 -0.05 -0.01 0.08 -0.12 0.26 -0.03 -0.05 0.10 0.31 18 1 0.02 -0.02 0.12 -0.06 0.24 0.01 0.12 0.02 0.41 19 6 0.09 0.02 0.07 -0.16 0.19 -0.10 -0.10 -0.16 0.08 20 8 0.24 0.15 0.10 -0.17 0.21 -0.14 -0.24 -0.14 -0.07 21 8 0.04 -0.07 0.04 -0.18 0.13 -0.12 -0.19 -0.41 0.01 22 17 0.11 -0.01 -0.01 0.14 -0.06 0.08 0.08 0.30 -0.13 10 11 12 A A A Frequencies -- 184.7286 227.3486 316.0417 Red. masses -- 8.4424 6.3693 3.1468 Frc consts -- 0.1697 0.1940 0.1852 IR Inten -- 2.3076 12.3354 1.9157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.03 0.02 -0.04 0.16 0.06 0.23 -0.03 2 6 -0.07 0.01 0.05 -0.07 -0.01 -0.15 -0.07 -0.15 -0.07 3 6 -0.03 -0.03 0.05 -0.08 0.01 -0.14 -0.07 -0.12 0.00 4 6 -0.05 -0.08 0.03 0.01 0.07 0.02 -0.03 -0.01 0.09 5 6 -0.08 -0.09 0.00 0.08 0.10 0.15 0.02 0.01 0.05 6 8 -0.12 -0.11 -0.10 0.13 0.07 0.32 0.01 0.14 -0.09 7 6 -0.11 -0.05 0.06 0.03 0.06 0.01 0.07 -0.04 0.07 8 6 -0.10 0.00 0.07 -0.03 -0.00 -0.14 -0.02 -0.14 -0.02 9 1 -0.12 0.02 0.08 -0.03 -0.03 -0.19 0.02 -0.18 -0.03 10 1 -0.16 -0.06 0.07 0.07 0.07 0.04 0.14 -0.02 0.09 11 1 -0.04 -0.10 0.02 -0.00 0.10 0.05 -0.05 0.03 0.13 12 1 0.01 -0.02 0.04 -0.12 -0.01 -0.18 -0.12 -0.13 0.03 13 1 -0.06 0.09 -0.06 0.12 -0.07 0.23 0.44 0.29 -0.16 14 1 -0.03 0.09 -0.07 -0.20 0.00 0.35 0.01 0.38 0.02 15 1 -0.15 0.12 -0.03 0.22 -0.09 0.23 -0.12 0.47 0.09 16 6 0.23 -0.07 -0.25 0.16 0.01 -0.16 0.00 0.00 0.01 17 1 0.39 -0.11 -0.25 0.18 -0.07 -0.18 0.02 0.01 0.01 18 1 0.19 -0.01 -0.39 0.15 0.03 -0.23 0.01 0.01 0.01 19 6 0.08 -0.07 -0.11 0.04 -0.03 -0.09 0.00 -0.00 0.01 20 8 0.09 -0.22 0.04 0.05 -0.14 0.02 0.00 -0.00 0.01 21 8 -0.10 0.08 -0.13 -0.08 0.06 -0.11 0.01 -0.00 0.01 22 17 0.13 0.22 0.15 -0.12 -0.04 0.01 -0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 336.8779 431.0088 450.7536 Red. masses -- 4.3137 3.0697 2.6341 Frc consts -- 0.2884 0.3360 0.3153 IR Inten -- 10.1454 0.0645 10.4783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 -0.11 -0.01 0.01 0.00 0.04 -0.02 -0.01 2 6 0.08 -0.02 0.27 -0.00 0.01 0.00 0.03 0.00 -0.03 3 6 -0.02 -0.04 0.10 -0.07 -0.05 -0.19 0.02 0.02 0.00 4 6 -0.12 -0.02 -0.17 0.08 0.03 0.20 -0.00 -0.01 -0.01 5 6 -0.02 0.02 -0.07 0.01 -0.01 0.01 -0.03 -0.01 0.00 6 8 0.10 0.11 0.19 0.01 0.02 -0.01 -0.03 0.04 -0.01 7 6 -0.04 -0.05 -0.18 -0.08 -0.05 -0.19 -0.01 -0.02 0.03 8 6 0.04 -0.05 0.09 0.07 0.05 0.19 -0.01 -0.00 -0.01 9 1 0.06 -0.10 0.06 0.17 0.10 0.42 -0.04 0.03 -0.00 10 1 -0.05 -0.06 -0.32 -0.18 -0.10 -0.38 0.00 -0.02 0.06 11 1 -0.20 -0.02 -0.28 0.15 0.06 0.37 0.04 -0.04 -0.00 12 1 -0.08 -0.06 0.08 -0.16 -0.10 -0.45 0.04 0.03 0.04 13 1 -0.07 0.14 -0.23 -0.03 0.01 0.01 0.03 -0.02 -0.00 14 1 0.29 0.05 -0.35 -0.01 -0.00 0.00 0.02 -0.02 0.00 15 1 -0.32 0.20 -0.17 0.00 -0.00 -0.00 0.06 -0.03 -0.01 16 6 0.05 0.02 -0.02 -0.01 0.00 0.01 -0.10 0.03 0.17 17 1 0.03 0.02 -0.02 -0.03 0.04 0.02 -0.47 0.41 0.19 18 1 0.08 0.04 -0.00 0.01 -0.02 0.06 0.01 -0.24 0.61 19 6 0.02 -0.01 -0.02 0.00 -0.00 -0.01 0.06 -0.02 -0.10 20 8 0.02 -0.05 0.01 0.01 -0.01 0.00 0.09 -0.15 0.03 21 8 -0.01 0.01 -0.03 -0.00 0.01 -0.01 -0.04 0.13 -0.11 22 17 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 468.0959 475.8745 532.5631 Red. masses -- 4.7602 5.8870 2.2763 Frc consts -- 0.6145 0.7855 0.3804 IR Inten -- 21.5707 17.4763 24.5730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.03 0.32 -0.11 -0.10 -0.02 0.01 0.02 2 6 0.01 0.14 0.03 0.23 -0.04 -0.04 0.05 0.03 0.17 3 6 0.07 0.04 -0.04 0.03 0.10 -0.08 -0.04 -0.03 -0.08 4 6 -0.02 -0.22 0.02 -0.02 0.09 0.00 0.02 0.02 0.02 5 6 0.02 -0.18 0.11 -0.21 0.05 0.14 0.10 0.06 0.17 6 8 0.12 0.30 -0.10 -0.27 0.13 0.07 -0.03 -0.07 -0.08 7 6 -0.06 -0.16 0.07 -0.08 -0.13 0.04 0.03 0.04 0.02 8 6 -0.07 0.11 -0.04 -0.02 -0.09 0.01 -0.03 -0.02 -0.09 9 1 -0.22 0.18 -0.14 -0.20 0.04 -0.03 -0.16 -0.14 -0.48 10 1 -0.33 -0.24 0.08 0.01 -0.11 -0.11 -0.11 -0.04 -0.36 11 1 0.06 -0.39 -0.14 0.10 -0.09 -0.11 -0.16 -0.03 -0.35 12 1 0.22 0.07 -0.20 -0.15 0.04 -0.11 -0.21 -0.12 -0.45 13 1 -0.25 -0.05 0.08 0.27 -0.11 -0.09 -0.11 0.03 -0.02 14 1 -0.06 -0.13 0.03 0.33 -0.13 -0.11 0.11 -0.04 -0.09 15 1 0.06 -0.14 -0.01 0.33 -0.12 -0.11 -0.11 0.03 -0.01 16 6 0.02 0.01 -0.03 0.03 -0.02 -0.06 -0.01 -0.01 0.02 17 1 0.13 -0.01 -0.01 0.10 -0.17 -0.09 -0.05 0.03 0.02 18 1 0.05 0.09 -0.08 0.02 0.08 -0.19 -0.03 -0.06 0.05 19 6 -0.00 0.00 0.01 -0.02 -0.00 0.02 0.00 -0.00 -0.01 20 8 -0.01 0.01 0.00 -0.01 0.03 0.00 0.00 -0.00 -0.00 21 8 0.01 -0.02 0.01 0.02 -0.03 0.02 -0.01 0.01 -0.00 22 17 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 645.6111 652.3645 727.2112 Red. masses -- 7.2051 6.9406 2.4920 Frc consts -- 1.7694 1.7403 0.7765 IR Inten -- 72.5086 0.7011 6.9493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.05 -0.02 0.06 -0.01 0.01 2 6 0.00 -0.00 0.01 0.02 0.09 -0.02 0.07 0.04 0.17 3 6 0.01 -0.01 -0.00 -0.24 0.28 0.03 -0.08 -0.03 -0.12 4 6 0.02 0.01 0.01 -0.30 -0.07 0.14 -0.00 0.00 0.08 5 6 0.00 0.00 -0.00 -0.02 -0.11 0.03 -0.06 -0.04 -0.17 6 8 -0.01 -0.03 -0.01 -0.02 -0.12 0.03 0.05 0.00 0.01 7 6 -0.00 0.02 0.01 0.23 -0.23 -0.04 0.00 0.03 0.07 8 6 -0.01 -0.00 -0.00 0.32 0.11 -0.15 -0.08 -0.01 -0.12 9 1 -0.01 -0.01 -0.02 0.27 0.15 -0.15 -0.07 0.01 -0.06 10 1 0.00 0.01 -0.01 0.14 -0.25 -0.01 0.17 0.14 0.57 11 1 -0.01 0.01 -0.03 -0.22 -0.13 0.14 0.16 0.14 0.55 12 1 -0.00 -0.02 -0.03 -0.18 0.29 0.01 -0.06 -0.02 -0.08 13 1 -0.01 -0.00 0.00 0.10 0.07 -0.07 -0.11 0.02 -0.04 14 1 -0.00 -0.00 0.00 0.04 0.10 -0.04 0.26 -0.10 -0.16 15 1 -0.00 -0.00 0.00 -0.07 0.13 0.01 -0.07 -0.02 -0.06 16 6 -0.19 0.37 -0.18 -0.00 0.01 -0.00 0.00 -0.00 -0.00 17 1 -0.24 0.43 -0.19 -0.03 -0.01 -0.01 0.02 0.01 0.00 18 1 -0.21 0.40 -0.21 -0.03 -0.01 -0.02 0.02 0.01 0.00 19 6 -0.11 0.10 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 8 -0.00 -0.15 0.31 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 8 0.23 -0.24 -0.10 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 -- 752.6120 772.9802 815.7117 Red. masses -- 4.3291 10.3567 1.2490 Frc consts -- 1.4447 3.6459 0.4897 IR Inten -- 59.6876 0.3885 0.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.09 -0.09 -0.06 0.02 0.02 -0.01 -0.00 0.00 2 6 -0.03 -0.01 -0.06 0.01 0.00 0.01 0.00 -0.00 0.00 3 6 -0.14 0.01 0.10 0.03 0.01 -0.01 -0.02 -0.01 -0.06 4 6 -0.17 -0.05 0.05 0.04 0.02 0.01 -0.02 -0.01 -0.08 5 6 0.11 -0.01 0.03 -0.04 0.00 -0.02 -0.00 -0.00 -0.00 6 8 0.18 -0.07 -0.08 -0.03 0.01 0.00 -0.00 0.00 0.00 7 6 -0.13 0.15 0.01 0.02 -0.04 0.00 0.03 0.01 0.08 8 6 -0.12 0.10 0.07 0.01 -0.03 -0.01 0.02 0.01 0.06 9 1 -0.16 0.13 0.05 0.02 -0.02 0.02 -0.15 -0.08 -0.36 10 1 -0.40 0.05 -0.10 0.10 -0.01 0.06 -0.21 -0.12 -0.51 11 1 -0.35 0.08 -0.01 0.04 -0.03 -0.09 0.22 0.13 0.52 12 1 -0.18 -0.01 0.14 -0.00 -0.00 -0.08 0.16 0.08 0.37 13 1 0.34 -0.09 -0.10 -0.07 0.02 0.02 -0.01 0.00 -0.00 14 1 0.24 -0.06 -0.07 -0.05 0.01 0.02 -0.00 0.01 -0.00 15 1 0.30 -0.09 -0.08 -0.06 0.02 0.02 -0.01 0.01 0.00 16 6 -0.01 0.00 0.00 -0.13 -0.06 -0.08 -0.00 -0.00 -0.01 17 1 0.05 0.06 0.03 -0.22 -0.14 -0.11 -0.02 -0.00 -0.01 18 1 -0.03 -0.03 0.00 -0.17 -0.16 -0.03 0.02 0.00 0.02 19 6 0.05 0.04 0.02 0.63 0.47 0.24 0.01 0.01 0.00 20 8 -0.02 -0.01 -0.00 -0.18 -0.11 -0.02 -0.00 0.00 0.00 21 8 -0.01 -0.01 -0.01 -0.14 -0.14 -0.09 -0.00 -0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 842.9522 848.9666 922.4594 Red. masses -- 2.2896 4.8739 6.4128 Frc consts -- 0.9585 2.0697 3.2151 IR Inten -- 77.5597 18.1867 34.2921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.06 0.02 0.03 0.00 0.00 0.00 2 6 -0.00 0.01 0.04 0.05 -0.01 0.00 0.00 0.00 0.00 3 6 -0.00 -0.08 -0.04 -0.06 0.25 -0.06 -0.01 -0.00 -0.02 4 6 -0.05 -0.08 -0.09 0.02 0.22 -0.13 0.00 0.01 0.00 5 6 0.07 0.05 0.21 0.10 0.01 0.11 0.01 -0.00 0.01 6 8 -0.07 0.00 -0.04 0.16 -0.07 -0.09 -0.00 -0.01 -0.00 7 6 -0.03 0.04 -0.13 -0.07 -0.24 0.01 -0.00 -0.01 0.00 8 6 0.02 0.04 -0.08 -0.16 -0.20 0.07 -0.00 -0.00 -0.01 9 1 0.27 0.10 0.40 -0.21 0.03 0.40 0.01 0.01 0.05 10 1 0.17 0.15 0.36 0.11 -0.17 0.28 -0.02 -0.01 -0.01 11 1 0.14 0.04 0.40 0.17 0.24 0.10 -0.02 0.02 -0.02 12 1 0.26 0.04 0.41 -0.18 0.26 0.28 0.04 0.02 0.11 13 1 -0.08 0.02 -0.04 -0.14 0.03 0.01 -0.02 0.00 -0.00 14 1 0.14 -0.06 -0.09 0.00 -0.01 -0.02 0.01 -0.01 -0.01 15 1 -0.07 -0.01 -0.04 -0.13 0.03 0.00 -0.01 -0.00 -0.01 16 6 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.16 0.30 -0.16 17 1 -0.06 -0.02 -0.02 0.12 0.11 0.05 -0.25 0.48 -0.17 18 1 0.04 0.00 0.04 -0.03 -0.04 0.01 -0.20 0.37 -0.24 19 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.16 -0.25 0.15 20 8 -0.01 0.00 0.01 -0.00 0.00 0.01 0.15 -0.09 -0.24 21 8 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.13 0.02 0.27 22 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 936.0204 941.7495 960.3593 Red. masses -- 1.2146 1.2673 1.3385 Frc consts -- 0.6270 0.6622 0.7274 IR Inten -- 7.6079 1.9883 0.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.02 -0.02 -0.05 -0.02 -0.00 -0.05 -0.04 -0.01 -0.09 4 6 0.02 0.00 0.04 0.02 0.01 0.05 0.03 0.01 0.07 5 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 6 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 0.01 0.01 0.03 0.03 0.01 0.06 -0.03 -0.01 -0.06 8 6 -0.01 -0.01 -0.04 -0.03 -0.02 -0.07 0.03 0.02 0.09 9 1 0.11 0.05 0.22 0.18 0.09 0.44 -0.20 -0.11 -0.48 10 1 -0.07 -0.04 -0.19 -0.15 -0.08 -0.34 0.14 0.08 0.34 11 1 -0.07 -0.05 -0.19 -0.12 -0.08 -0.30 -0.15 -0.10 -0.39 12 1 0.13 0.06 0.29 0.13 0.08 0.33 0.22 0.12 0.53 13 1 -0.07 0.02 -0.02 -0.08 0.02 -0.03 0.02 0.00 -0.01 14 1 0.08 -0.03 -0.05 0.12 -0.05 -0.07 0.01 0.01 -0.01 15 1 -0.05 -0.01 -0.02 -0.08 -0.00 -0.03 -0.02 0.01 0.01 16 6 -0.04 0.01 0.08 0.03 -0.01 -0.04 0.01 -0.00 -0.00 17 1 0.60 0.12 0.20 -0.40 -0.12 -0.13 -0.08 -0.04 -0.03 18 1 -0.41 -0.10 -0.33 0.27 0.06 0.22 0.04 0.01 0.03 19 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 20 8 0.01 -0.02 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 21 8 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.00 -0.00 22 17 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 998.0170 1000.0945 1010.9667 Red. masses -- 1.4219 1.2914 2.6187 Frc consts -- 0.8344 0.7610 1.5769 IR Inten -- 6.4007 18.5222 29.0112 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 -0.04 -0.01 -0.04 0.01 -0.01 0.01 0.01 2 6 0.01 0.06 -0.02 -0.00 -0.02 0.00 0.03 -0.01 -0.02 3 6 -0.02 -0.06 0.01 0.01 0.01 -0.01 0.01 0.18 -0.04 4 6 -0.03 -0.01 0.02 0.01 -0.00 -0.00 -0.06 -0.17 0.06 5 6 0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.03 0.01 0.01 6 8 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 7 6 0.02 -0.04 -0.00 -0.01 0.01 0.00 0.02 0.18 -0.05 8 6 -0.01 -0.05 0.02 0.01 0.02 -0.01 -0.07 -0.17 0.07 9 1 -0.03 -0.05 -0.01 0.02 0.01 -0.00 0.09 -0.34 0.02 10 1 0.15 -0.01 -0.05 -0.04 0.01 0.01 0.41 0.27 -0.25 11 1 -0.15 0.09 0.01 0.05 -0.05 -0.03 0.24 -0.45 0.03 12 1 0.00 -0.06 0.06 0.01 0.02 -0.01 0.22 0.23 -0.18 13 1 -0.50 -0.00 0.26 0.16 0.00 -0.08 -0.08 0.02 0.01 14 1 -0.12 -0.23 0.09 0.04 0.07 -0.03 0.01 -0.02 -0.01 15 1 0.51 -0.32 -0.18 -0.16 0.10 0.05 -0.03 -0.01 -0.01 16 6 0.02 -0.01 -0.04 0.06 -0.03 -0.10 -0.00 0.00 0.00 17 1 -0.01 0.22 0.01 0.06 0.69 0.04 0.08 0.05 0.02 18 1 -0.04 -0.21 0.08 -0.12 -0.59 0.22 0.07 0.08 0.02 19 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.01 -0.03 0.04 0.02 0.00 -0.00 -0.00 21 8 0.00 -0.01 0.01 0.00 -0.02 0.04 -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 -- 1059.8454 1079.8136 1121.1796 Red. masses -- 1.4787 1.0814 1.2747 Frc consts -- 0.9786 0.7429 0.9441 IR Inten -- 26.6354 175.9970 29.0815 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.14 -0.00 0.00 -0.00 -0.01 -0.04 0.01 2 6 -0.05 -0.03 -0.12 0.00 -0.00 0.00 0.00 0.04 -0.01 3 6 0.01 -0.00 0.04 0.00 -0.02 0.00 0.05 -0.04 -0.01 4 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.06 -0.01 0.03 5 6 -0.01 0.00 -0.00 -0.03 0.01 0.01 0.01 0.04 -0.01 6 8 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 0.00 7 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.05 -0.05 -0.01 8 6 0.02 0.02 0.03 0.01 0.02 -0.01 -0.06 0.01 0.02 9 1 -0.07 -0.01 -0.15 -0.01 0.04 -0.00 -0.37 0.32 0.09 10 1 -0.00 -0.01 0.02 0.00 -0.01 -0.00 0.46 0.04 -0.21 11 1 -0.00 0.02 0.01 0.00 -0.02 -0.04 -0.36 0.28 0.07 12 1 -0.07 -0.05 -0.13 -0.02 -0.02 0.03 0.42 0.05 -0.18 13 1 -0.44 0.15 -0.14 0.01 -0.00 0.01 0.13 -0.00 -0.08 14 1 0.58 -0.24 -0.33 -0.02 0.00 0.01 0.03 0.07 -0.02 15 1 -0.37 -0.05 -0.16 0.02 -0.00 0.00 -0.12 0.08 0.06 16 6 0.00 0.00 -0.00 -0.02 -0.03 -0.01 0.00 -0.00 0.00 17 1 0.01 0.01 0.00 0.44 0.39 0.16 0.00 0.00 0.00 18 1 0.02 0.02 0.01 0.55 0.50 0.25 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.02 0.01 0.01 -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 -0.00 0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1183.2124 1223.7447 1265.4406 Red. masses -- 1.1471 3.3067 4.9296 Frc consts -- 0.9462 2.9176 4.6510 IR Inten -- 46.3865 10.6873 10.7205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.14 0.04 0.04 -0.00 -0.05 0.01 2 6 0.00 -0.00 -0.00 0.35 -0.10 -0.11 0.03 0.20 -0.05 3 6 0.05 0.03 -0.03 0.05 -0.03 -0.02 -0.16 -0.06 0.08 4 6 -0.04 0.02 0.01 -0.10 -0.05 0.05 0.08 -0.18 0.00 5 6 0.03 -0.00 -0.01 -0.03 0.02 0.01 0.10 0.39 -0.12 6 8 -0.02 0.00 0.01 0.03 -0.01 -0.01 -0.01 -0.03 0.00 7 6 -0.04 0.00 0.01 -0.07 0.10 0.01 -0.12 -0.12 0.07 8 6 0.03 -0.06 0.00 0.06 -0.02 -0.02 0.10 -0.14 -0.01 9 1 0.31 -0.35 -0.06 -0.28 0.36 0.05 -0.19 0.14 0.04 10 1 -0.42 -0.09 0.20 -0.30 0.05 0.12 -0.38 -0.19 0.21 11 1 -0.37 0.34 0.06 -0.30 0.13 0.09 0.28 -0.38 -0.01 12 1 0.46 0.13 -0.22 -0.35 -0.14 0.19 0.20 0.03 -0.09 13 1 -0.01 0.00 -0.01 -0.23 0.03 0.09 0.15 0.00 -0.10 14 1 -0.00 0.00 0.00 -0.20 0.07 0.09 0.06 0.14 -0.04 15 1 -0.02 0.00 -0.00 -0.23 0.12 0.08 -0.14 0.10 0.06 16 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.03 0.04 0.01 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 18 1 0.04 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 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 40 41 42 A A A Frequencies -- 1306.9949 1327.1593 1342.7353 Red. masses -- 5.0641 1.5154 4.5621 Frc consts -- 5.0969 1.5726 4.8461 IR Inten -- 975.5577 16.4508 222.0864 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.01 -0.04 0.01 0.00 -0.01 -0.00 2 6 -0.00 -0.01 -0.00 0.03 0.15 -0.05 -0.00 0.01 -0.00 3 6 -0.05 0.10 -0.00 -0.01 -0.01 0.01 -0.01 0.03 -0.00 4 6 0.07 -0.09 -0.01 0.06 -0.06 -0.01 0.03 -0.04 -0.00 5 6 0.38 -0.13 -0.13 -0.01 -0.04 0.01 0.10 -0.04 -0.04 6 8 -0.24 0.08 0.09 0.00 0.01 -0.00 -0.07 0.02 0.03 7 6 0.10 0.04 -0.05 -0.08 -0.02 0.04 0.03 0.01 -0.02 8 6 -0.09 -0.05 0.05 0.01 -0.01 0.00 -0.03 -0.02 0.02 9 1 -0.37 0.22 0.11 0.35 -0.36 -0.07 -0.07 0.02 0.03 10 1 -0.22 -0.05 0.11 0.40 0.10 -0.19 -0.06 -0.02 0.03 11 1 -0.19 0.19 0.03 -0.32 0.33 0.06 -0.12 0.12 0.01 12 1 -0.41 0.03 0.17 -0.42 -0.11 0.19 -0.17 -0.00 0.07 13 1 -0.08 -0.01 0.01 0.07 0.01 -0.10 -0.00 -0.00 -0.01 14 1 -0.04 0.01 0.04 0.05 0.13 -0.03 -0.00 0.01 0.00 15 1 -0.07 0.04 -0.00 -0.07 0.06 0.06 -0.01 0.01 0.01 16 6 -0.03 -0.04 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.02 17 1 0.01 0.24 0.04 -0.02 0.03 0.00 0.42 -0.37 -0.01 18 1 0.08 0.19 -0.07 0.01 0.03 -0.02 0.14 -0.28 0.48 19 6 0.06 -0.10 0.05 0.00 -0.01 0.00 -0.15 0.32 -0.16 20 8 -0.05 0.05 0.04 -0.00 0.00 0.00 0.14 -0.14 -0.11 21 8 0.02 0.02 -0.07 0.00 0.00 -0.01 -0.04 -0.07 0.21 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 -- 1408.8628 1433.1742 1442.6469 Red. masses -- 1.2429 2.6410 1.4002 Frc consts -- 1.4535 3.1960 1.7169 IR Inten -- 3.1598 5.3788 97.5860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 0.04 0.01 0.06 -0.02 -0.00 0.01 -0.00 2 6 0.02 -0.01 -0.01 -0.02 -0.10 0.03 0.00 -0.01 0.00 3 6 0.00 0.01 -0.00 -0.16 0.06 0.05 -0.02 0.00 0.01 4 6 0.00 -0.01 0.00 0.16 -0.04 -0.06 0.01 -0.00 -0.01 5 6 0.01 -0.00 -0.00 -0.02 -0.09 0.03 0.00 -0.01 0.00 6 8 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 7 6 0.01 0.00 -0.00 -0.16 0.06 0.05 -0.02 0.00 0.01 8 6 -0.00 -0.01 0.00 0.16 -0.04 -0.06 0.02 -0.00 -0.01 9 1 -0.02 0.01 0.01 -0.22 0.37 0.01 -0.01 0.03 -0.00 10 1 -0.04 -0.01 0.02 0.27 0.18 -0.15 0.05 0.02 -0.03 11 1 -0.03 0.03 0.01 -0.16 0.31 0.00 -0.02 0.03 -0.01 12 1 -0.03 0.00 0.01 0.35 0.20 -0.19 0.05 0.02 -0.02 13 1 0.56 0.04 -0.02 0.08 -0.04 0.19 0.02 -0.00 0.02 14 1 0.41 -0.18 -0.39 -0.07 -0.32 0.05 0.00 -0.04 -0.01 15 1 0.47 -0.29 0.04 -0.08 -0.04 -0.13 0.00 -0.01 -0.01 16 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.06 0.10 -0.06 17 1 -0.01 0.01 0.00 -0.09 0.11 0.02 0.47 -0.50 -0.09 18 1 -0.00 0.01 -0.02 0.00 0.08 -0.11 0.08 -0.34 0.60 19 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.04 -0.09 0.04 20 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 0.03 0.02 21 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.04 22 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1476.6286 1485.0397 1514.4715 Red. masses -- 1.0463 1.1292 2.5281 Frc consts -- 1.3441 1.4672 3.4164 IR Inten -- 8.7479 6.0810 523.1697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 -0.01 -0.04 0.02 -0.03 0.01 0.01 2 6 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.12 -0.04 -0.04 3 6 -0.01 -0.00 0.01 -0.04 -0.01 0.02 -0.06 -0.07 0.04 4 6 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.11 0.13 0.02 5 6 -0.00 -0.00 0.00 -0.01 -0.05 0.01 0.18 -0.05 -0.06 6 8 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.04 0.01 0.02 7 6 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.14 -0.05 0.07 8 6 -0.00 0.00 0.00 0.03 -0.03 -0.01 -0.03 0.10 -0.01 9 1 0.01 -0.01 -0.00 -0.10 0.10 0.02 0.32 -0.24 -0.08 10 1 0.01 0.00 -0.00 -0.02 0.03 -0.00 0.44 0.08 -0.20 11 1 0.01 -0.00 -0.00 0.03 0.02 -0.02 0.38 -0.36 -0.08 12 1 0.03 0.01 -0.01 0.11 0.03 -0.06 0.38 0.02 -0.16 13 1 -0.20 -0.25 0.53 -0.36 0.14 -0.37 -0.00 0.02 -0.01 14 1 0.27 0.01 -0.25 0.12 0.66 -0.09 -0.01 0.00 -0.00 15 1 0.12 0.48 0.48 0.41 -0.09 0.17 -0.01 -0.02 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 0.01 18 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.03 -0.00 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 -0.00 -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 -- 1563.6012 1577.6156 1626.8921 Red. masses -- 4.6807 11.5096 5.3521 Frc consts -- 6.7424 16.8778 8.3462 IR Inten -- 22.0511 1103.2216 132.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.01 -0.01 2 6 0.06 0.31 -0.09 0.00 0.01 -0.00 -0.22 0.07 0.07 3 6 -0.11 -0.16 0.08 -0.00 -0.00 0.00 0.30 0.01 -0.12 4 6 -0.04 0.18 -0.02 0.00 0.00 -0.00 -0.21 0.09 0.07 5 6 -0.05 -0.23 0.07 0.00 -0.01 0.00 0.11 -0.03 -0.04 6 8 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.11 0.13 -0.08 -0.00 0.00 -0.00 -0.22 0.04 0.08 8 6 0.04 -0.21 0.03 0.00 -0.00 0.00 0.25 -0.18 -0.06 9 1 -0.28 0.10 0.09 -0.00 0.00 0.00 -0.30 0.37 0.04 10 1 -0.28 0.04 0.10 0.00 0.00 -0.00 0.15 0.14 -0.09 11 1 0.27 -0.13 -0.08 0.00 -0.00 -0.00 0.08 -0.22 0.01 12 1 0.29 -0.08 -0.10 0.01 -0.00 -0.00 -0.42 -0.15 0.21 13 1 0.30 -0.06 0.10 0.00 -0.00 0.00 0.06 -0.02 0.02 14 1 -0.03 -0.26 0.03 -0.00 -0.00 0.00 0.08 -0.04 -0.06 15 1 -0.31 0.09 -0.05 -0.00 0.00 -0.00 0.05 -0.00 0.01 16 6 -0.00 -0.00 -0.00 0.03 -0.01 -0.06 -0.01 -0.01 -0.00 17 1 0.01 0.01 0.00 -0.12 0.22 -0.01 0.01 0.01 0.00 18 1 0.01 0.01 0.01 0.04 -0.17 0.16 0.01 0.01 0.01 19 6 0.00 0.00 -0.01 -0.39 0.16 0.71 -0.00 0.01 -0.00 20 8 -0.00 0.00 0.00 0.19 -0.16 -0.20 0.00 -0.00 -0.00 21 8 -0.00 -0.00 0.00 0.09 0.05 -0.30 0.00 -0.00 0.00 22 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3001.1568 3050.1240 3081.2324 Red. masses -- 1.0456 1.0894 1.1015 Frc consts -- 5.5486 5.9711 6.1614 IR Inten -- 115.5466 43.1253 37.6377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 -0.03 -0.08 -0.02 -0.09 0.03 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 0.00 0.00 -0.00 9 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.01 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 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 -0.00 0.00 -0.02 0.00 0.01 -0.01 -0.00 13 1 -0.02 -0.34 -0.15 0.01 0.65 0.26 0.01 0.56 0.25 14 1 0.54 0.00 0.66 0.32 -0.01 0.37 -0.04 -0.02 -0.04 15 1 0.11 0.22 -0.25 -0.19 -0.33 0.34 0.28 0.49 -0.55 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 -- 3126.5802 3127.6493 3152.5344 Red. masses -- 1.0873 1.0866 1.0920 Frc consts -- 6.2623 6.2626 6.3943 IR Inten -- 31.5388 70.4476 80.7678 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 0.02 -0.07 0.01 -0.01 0.04 -0.00 0.00 -0.01 0.00 4 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.02 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 -0.00 -0.01 0.03 -0.00 0.02 -0.07 0.01 8 6 -0.03 -0.03 0.02 -0.04 -0.05 0.03 -0.02 -0.02 0.01 9 1 0.31 0.34 -0.21 0.47 0.52 -0.31 0.20 0.22 -0.13 10 1 0.05 -0.17 0.02 0.09 -0.33 0.04 -0.23 0.79 -0.08 11 1 -0.16 -0.18 0.11 0.13 0.14 -0.09 0.26 0.29 -0.18 12 1 -0.21 0.76 -0.08 0.13 -0.47 0.05 -0.03 0.11 -0.01 13 1 -0.00 0.02 0.01 0.00 -0.01 -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 0.01 0.01 -0.01 0.01 0.01 -0.02 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 0.01 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 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 -- 3156.4165 3217.0433 3347.0467 Red. masses -- 1.0918 1.0524 1.1259 Frc consts -- 6.4089 6.4171 7.4317 IR Inten -- 11.7858 6.9563 0.7320 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 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.04 -0.05 0.03 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 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.12 -0.13 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.11 -0.38 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.51 0.57 -0.34 -0.02 -0.02 0.01 0.00 0.00 -0.00 12 1 -0.09 0.31 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.01 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 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.04 0.05 -0.02 0.05 -0.02 -0.09 17 1 -0.00 -0.00 0.01 -0.11 -0.12 0.64 -0.12 -0.15 0.73 18 1 0.01 -0.01 -0.01 0.53 -0.38 -0.38 -0.46 0.33 0.32 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 373.000 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 -- 1386.787359 6160.061760 6889.872805 X 0.999884 -0.011221 -0.010322 Y 0.011055 0.999811 -0.015983 Z 0.010500 0.015867 0.999819 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06246 0.01406 0.01257 Rotational constants (GHZ): 1.30138 0.29297 0.26194 1 imaginary frequencies ignored. Zero-point vibrational energy 416421.5 (Joules/Mol) 99.52712 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.43 37.08 48.30 70.89 168.15 (Kelvin) 172.13 198.89 239.15 265.78 327.10 454.71 484.69 620.13 648.53 673.49 684.68 766.24 928.89 938.61 1046.29 1082.84 1112.15 1173.63 1212.82 1221.47 1327.21 1346.72 1354.97 1381.74 1435.92 1438.91 1454.56 1524.88 1553.61 1613.13 1702.38 1760.70 1820.69 1880.47 1909.49 1931.90 2027.04 2062.02 2075.65 2124.54 2136.64 2178.99 2249.67 2269.84 2340.73 4318.00 4388.45 4433.21 4498.45 4499.99 4535.79 4541.38 4628.61 4815.65 Zero-point correction= 0.158607 (Hartree/Particle) Thermal correction to Energy= 0.178046 Thermal correction to Enthalpy= 0.179228 Thermal correction to Gibbs Free Energy= 0.099289 Sum of electronic and zero-point Energies= -1034.578217 Sum of electronic and thermal Energies= -1034.558777 Sum of electronic and thermal Enthalpies= -1034.557596 Sum of electronic and thermal Free Energies= -1034.637534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.726 55.247 134.483 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 42.897 Rotational 1.112 2.981 33.110 Vibrational 109.502 49.286 58.475 Vibration 1 0.742 1.986 7.034 Vibration 2 0.742 1.986 6.576 Vibration 3 0.742 1.984 6.051 Vibration 4 0.743 1.981 5.290 Vibration 5 0.754 1.954 3.587 Vibration 6 0.754 1.952 3.542 Vibration 7 0.759 1.941 3.260 Vibration 8 0.766 1.921 2.904 Vibration 9 0.772 1.905 2.702 Vibration 10 0.788 1.865 2.311 Vibration 11 0.831 1.758 1.712 Vibration 12 0.843 1.730 1.601 Vibration 13 0.905 1.586 1.191 Vibration 14 0.919 1.554 1.121 Vibration 15 0.932 1.525 1.063 Vibration 16 0.939 1.512 1.038 Vibration 17 0.985 1.414 0.873 Vibration 18 1.090 1.214 0.619 Vibration 19 1.096 1.202 0.607 Vibration 20 1.173 1.072 0.483 Vibration 21 1.201 1.028 0.447 Vibration 22 1.223 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.312384D-36 -36.505311 -84.056584 Total V=0 0.644027D+22 21.808904 50.216857 Vib (Bot) 0.417607D-51 -51.379232 -118.305055 Vib (Bot) 1 0.126688D+02 1.102735 2.539140 Vib (Bot) 2 0.100560D+02 1.002423 2.308165 Vib (Bot) 3 0.771752D+01 0.887478 2.043493 Vib (Bot) 4 0.525387D+01 0.720479 1.658965 Vib (Bot) 5 0.219961D+01 0.342345 0.788279 Vib (Bot) 6 0.214787D+01 0.332008 0.764477 Vib (Bot) 7 0.185342D+01 0.267974 0.617032 Vib (Bot) 8 0.153328D+01 0.185622 0.427411 Vib (Bot) 9 0.137414D+01 0.138032 0.317831 Vib (Bot) 10 0.110457D+01 0.043195 0.099460 Vib (Bot) 11 0.771621D+00 -0.112596 -0.259262 Vib (Bot) 12 0.717970D+00 -0.143894 -0.331327 Vib (Bot) 13 0.537423D+00 -0.269683 -0.620969 Vib (Bot) 14 0.508613D+00 -0.293613 -0.676068 Vib (Bot) 15 0.485189D+00 -0.314089 -0.723218 Vib (Bot) 16 0.475201D+00 -0.323123 -0.744018 Vib (Bot) 17 0.410676D+00 -0.386500 -0.889950 Vib (Bot) 18 0.313913D+00 -0.503191 -1.158641 Vib (Bot) 19 0.309132D+00 -0.509856 -1.173987 Vib (Bot) 20 0.261812D+00 -0.582011 -1.340130 Vib (Bot) 21 0.247805D+00 -0.605890 -1.395112 Vib (Bot) 22 0.237219D+00 -0.624850 -1.438771 Vib (V=0) 0.860958D+07 6.934982 15.968386 Vib (V=0) 1 0.131786D+02 1.119870 2.578597 Vib (V=0) 2 0.105684D+02 1.024008 2.357867 Vib (V=0) 3 0.823370D+01 0.915595 2.108235 Vib (V=0) 4 0.577761D+01 0.761748 1.753990 Vib (V=0) 5 0.275572D+01 0.440235 1.013679 Vib (V=0) 6 0.270530D+01 0.432216 0.995213 Vib (V=0) 7 0.241968D+01 0.383758 0.883635 Vib (V=0) 8 0.211275D+01 0.324848 0.747990 Vib (V=0) 9 0.196228D+01 0.292762 0.674108 Vib (V=0) 10 0.171247D+01 0.233623 0.537937 Vib (V=0) 11 0.141946D+01 0.152122 0.350273 Vib (V=0) 12 0.137492D+01 0.138277 0.318394 Vib (V=0) 13 0.123405D+01 0.091331 0.210298 Vib (V=0) 14 0.121322D+01 0.083941 0.193281 Vib (V=0) 15 0.119671D+01 0.077990 0.179578 Vib (V=0) 16 0.118979D+01 0.075472 0.173780 Vib (V=0) 17 0.114704D+01 0.059577 0.137181 Vib (V=0) 18 0.109037D+01 0.037575 0.086520 Vib (V=0) 19 0.108785D+01 0.036567 0.084199 Vib (V=0) 20 0.106440D+01 0.027104 0.062410 Vib (V=0) 21 0.105804D+01 0.024502 0.056417 Vib (V=0) 22 0.105342D+01 0.022601 0.052041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194653D+09 8.289262 19.086731 Rotational 0.384291D+07 6.584660 15.161739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005807 0.000003636 0.000000244 2 6 -0.000005375 0.000003237 0.000000227 3 6 -0.000005890 -0.000007275 -0.000000554 4 6 -0.000005822 -0.000007726 -0.000000569 5 6 -0.000005182 0.000002492 0.000000158 6 8 -0.000005259 0.000002289 0.000000148 7 6 -0.000004562 0.000013089 0.000000925 8 6 -0.000004725 0.000013371 0.000000961 9 1 -0.000004279 0.000021723 0.000001559 10 1 -0.000003990 0.000021123 0.000001515 11 1 -0.000006330 -0.000016065 -0.000001182 12 1 -0.000006373 -0.000015355 -0.000001128 13 1 -0.000001177 -0.000003701 -0.000000269 14 1 -0.000014770 0.000003315 0.000000196 15 1 -0.000001900 0.000011609 0.000000832 16 6 0.000007823 -0.000009126 -0.000000636 17 1 0.000000305 -0.000013376 -0.000000966 18 1 0.000010260 -0.000010899 -0.000000753 19 6 0.000013172 0.000001147 0.000000120 20 8 0.000008889 0.000003551 0.000000285 21 8 0.000021393 0.000006275 0.000000516 22 17 0.000019597 -0.000023336 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023336 RMS 0.000008609 B after Tr= -0.131778 0.129187 0.039658 Rot= 0.999542 -0.010308 -0.011466 -0.026049 Ang= -3.47 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=1.51031919 B2=1.39881389 B3=1.39019735 B4=1.42082992 B5=1.31110555 B6=1.41952673 B7=1.39884954 B8=1.08688038 B9=1.08548845 B10=1.08517116 B11=1.08698006 B12=1.09298449 B13=1.09598657 B14=1.09241181 B15=2.18895559 B16=1.07268714 B17=1.07416892 B18=1.52180779 B19=1.2573162 B20=1.25750574 B21=2.2556367 A1=121.52403036 A2=122.03789476 A3=121.7461587 A4=122.82012489 A5=121.59257421 A6=116.80853709 A7=119.11349073 A8=120.02079911 A9=118.56164688 A10=118.83532275 A11=111.52729033 A12=111.92596802 A13=111.30667296 A14=114.68182827 A15=83.06107644 A16=118.94986878 A17=119.77435798 A18=116.32034859 A19=116.41720463 A20=91.29728745 D1=-178.17369668 D2=-0.30350715 D3=179.16027453 D4=179.50509648 D5=0.45559009 D6=179.67298519 D7=179.61740244 D8=-0.38409752 D9=179.94937071 D10=-36.43679946 D11=83.35113353 D12=-156.83344977 D13=52.96987175 D14=-119.51482082 D15=-79.77966359 D16=166.32273527 D17=5.39569402 D18=-174.80816303 D19=-92.3720426 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.817093D+01 0.207684D+02 0.692760D+02 x 0.340832D+00 0.866310D+00 0.288970D+01 y -0.247922D+01 -0.630155D+01 -0.210197D+02 z -0.777826D+01 -0.197704D+02 -0.659468D+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 0.246596D+03 0.365417D+02 0.406582D+02 aniso 0.150994D+03 0.223749D+02 0.248955D+02 xx 0.247861D+03 0.367292D+02 0.408667D+02 yx 0.282992D+02 0.419351D+01 0.466591D+01 yy 0.182662D+03 0.270677D+02 0.301169D+02 zx 0.404705D+02 0.599711D+01 0.667269D+01 zy 0.339521D+02 0.503118D+01 0.559795D+01 zz 0.309264D+03 0.458283D+02 0.509908D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10753296 -0.15585930 -0.12263228 6 0.08807802 0.81562647 -2.79915603 6 2.42437667 1.39320420 -3.89256572 6 2.62304601 2.35485744 -6.32923705 6 0.45809733 2.79524101 -7.85507256 8 0.59708897 3.72876791 -10.14589367 6 -1.89714455 2.17470722 -6.73094195 6 -2.05892278 1.23385378 -4.28349487 1 -3.91036534 0.79966131 -3.50749990 1 -3.60229633 2.46519023 -7.83357958 1 4.47134409 2.79986588 -7.09802501 1 4.13991382 1.08956797 -2.80442877 1 1.46408497 -1.41199380 0.34447707 1 -0.08276193 1.38360574 1.26262901 1 -1.86103768 -1.20578018 0.16799803 6 3.17076911 1.71214304 -12.67971425 1 4.10962404 3.50712854 -12.75489201 1 3.48739109 0.50395082 -11.07957190 6 0.99968778 1.15945700 -14.48281414 8 0.54968711 2.81341783 -16.12817414 8 -0.13875367 -0.90228103 -14.16629242 17 6.33853285 -0.14439615 -14.84483430 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.817093D+01 0.207684D+02 0.692760D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.817093D+01 0.207684D+02 0.692760D+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 0.246596D+03 0.365417D+02 0.406582D+02 aniso 0.150994D+03 0.223749D+02 0.248955D+02 xx 0.251723D+03 0.373015D+02 0.415036D+02 yx -0.147866D+02 -0.219115D+01 -0.243799D+01 yy 0.174879D+03 0.259144D+02 0.288337D+02 zx -0.499414D+02 -0.740055D+01 -0.823422D+01 zy -0.922199D+01 -0.136656D+01 -0.152050D+01 zz 0.313185D+03 0.464092D+02 0.516372D+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\ 17-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall,very tight) SCRF=(PCM,Solvent=Water) int=grid=ultrafine temperature=373\\C9 H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate (water, 100)\\-2,1\ C,-0.0590254023,0.0979083738,0.034376757\C,-0.0180183767,0.0384890637, 1.5429694231\C,1.1910784239,-0.0691588627,2.238078872\C,1.2390305351,- 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punched. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 6 days 15 hours 18 minutes 0.6 seconds. Elapsed time: 0 days 10 hours 2 minutes 17.7 seconds. File lengths (MBytes): RWF= 483 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 01:19:08 2026.