Gaussian 09 GINC-KIMIK2124 CBGUSER 000033075 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.59359999999987 0 1 AuxInfo=1/0/N:13,14,15,16,6,7,8,9,10,11,17,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s2s7;s5;;s3s10s11;s11;s11;s13;s14;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30330.inp" -scrdir="/scratch/" chk=000033075.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 8 9 12 5 6 7 10 8 18 19 9 20 21 22 23 24 25 12 26 12 13 14 15 27 16 28 17 29 17 30 1.7206 1.4272 1.4271 1.2221 1.3492 1.4664 1.4674 1.2866 1.5247 1.0961 1.0974 1.5247 1.0975 1.0957 1.0946 1.0968 1.097 1.0946 1.4913 1.1043 1.4789 1.3826 1.3827 1.3949 1.085 1.3949 1.086 1.3949 1.0872 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 5 5 6 4 4 4 4 8 8 18 4 4 4 9 9 20 2 2 2 6 6 22 2 2 2 7 7 24 5 5 12 12 12 13 3 3 10 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 7 7 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 12 26 26 13 14 14 10 11 11 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 110.6129 115.0606 116.2524 111.0202 112.3433 110.7916 110.1374 109.3946 108.9936 109.7426 107.7248 110.7669 109.2201 111.1359 109.6621 108.4862 107.5035 110.411 107.7199 109.5279 109.9009 111.5849 107.5787 110.4605 109.5383 107.6904 111.575 109.8865 107.5701 118.0775 126.4863 115.4356 119.0969 119.1356 121.7675 116.6423 123.2468 120.1094 119.1144 122.8805 118.0048 119.1229 121.8884 118.9887 120.0062 119.2151 120.7787 119.9945 119.2115 120.7939 120.0099 119.9955 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 8 8 8 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 26 26 13 13 14 14 12 12 14 14 12 12 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 9 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 22 23 7 24 25 10 10 8 18 19 8 18 19 9 20 21 9 20 21 12 26 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 3 11 3 11 3 10 3 10 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 1 16 1 16 1 15 1 15 -60.3765 179.6111 62.8846 60.355 -62.9339 -179.6394 -150.0013 77.767 171.9318 51.2658 -66.9548 -53.4173 -174.0832 67.6962 -172.5792 66.5373 -51.9046 53.3553 -67.5283 174.0298 179.8235 0.1159 56.7544 175.4456 -65.3033 178.0968 -63.2121 56.0391 -64.1532 54.5379 173.7891 -56.6527 65.4461 -175.3292 63.9687 -173.9325 -54.7078 -178.8879 -56.7891 62.4357 -89.725 89.8475 90.0147 -90.4128 179.5417 -0.0014 -0.5363 179.9206 179.9251 0.1241 0.0052 -179.7958 -179.9148 0.0582 0.005 179.9781 -0.0149 -179.9646 179.7957 -0.154 -0.0054 -179.9982 -179.9792 0.028 179.9624 0.0146 -0.0887 179.9635 -179.9521 -0.0043 0.0405 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7523 LenP2D= 24498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.67D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00215 0.00532 0.00678 0.00866 0.01614 0.01880 0.02005 0.02143 0.02158 0.02159 0.02172 0.02178 0.02232 0.02242 0.02355 0.02674 0.03382 0.03800 0.04317 0.05032 0.05188 0.05304 0.05659 0.05825 0.06280 0.06334 0.09035 0.09088 0.09269 0.09395 0.10969 0.11595 0.11719 0.13289 0.15657 0.15988 0.15999 0.16002 0.16215 0.16721 0.17073 0.20624 0.21997 0.22044 0.22781 0.24093 0.24437 0.24972 0.25013 0.26376 0.28536 0.29581 0.30910 0.31661 0.33118 0.33457 0.33939 0.33992 0.34009 0.34113 0.34180 0.34291 0.34328 0.34475 0.35089 0.35141 0.35152 0.35285 0.35585 0.36622 0.38891 0.39829 0.40398 0.42411 0.43095 0.46461 0.46533 0.47917 0.48369 0.50594 0.60478 0.80066 0.89395 RFO step: Lambda=-7.63643230D-09. 1 2 0.00131552 0.00000090 0.00000056 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.44708 2.78259 2.77338 2.42258 2.56943 2.79586 2.80609 2.51117 2.90502 2.08331 2.09873 2.91800 2.09909 2.08672 2.08154 2.09987 2.10012 2.08209 2.79539 2.08295 2.84902 2.68720 2.68984 2.66754 2.06258 2.66014 2.06881 2.66053 2.06721 2.66411 2.06669 1.90862 2.00575 2.18214 2.02918 2.12704 1.92520 1.87910 1.91571 1.94231 1.90709 1.89397 1.91661 1.91795 1.91511 1.93047 1.89330 1.89003 1.92734 1.84727 1.91639 1.93285 1.92560 1.91290 1.95590 1.91606 1.84745 1.91019 1.92312 1.91004 2.16724 2.16664 1.94928 2.17910 2.03226 2.07182 2.02239 2.08150 2.17928 2.10597 2.08085 2.09637 2.11649 2.05879 2.10790 2.07626 2.10753 2.09939 2.06767 2.11216 2.10336 2.07756 2.07747 2.12815 -1.08193 3.10851 1.04526 1.06406 -1.06243 -3.12223 2.88483 0.14202 2.64334 0.52091 -1.53755 -0.86070 -2.98313 1.24159 -2.72022 1.43568 -0.64067 0.82491 -1.30237 2.90446 3.09791 -0.05122 0.96564 3.00605 -1.15611 3.05014 -1.19263 0.92839 -1.14182 0.89860 3.01962 -0.91183 1.21803 -2.96405 1.20797 -2.94536 -0.84425 -3.00471 -0.87486 1.22625 3.12407 -0.01443 -0.01081 3.13388 3.13611 -0.00867 -0.00474 3.13366 3.14144 0.00142 -0.00092 -3.14093 3.14149 -0.00025 0.00059 -3.14114 0.00046 -3.14097 3.14047 -0.00097 0.00018 -3.14132 -3.14127 0.00041 -3.14136 0.00034 0.00007 -3.14141 3.14104 -0.00066 -0.00064 3.14085 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 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0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00020 -0.00024 -0.00009 -0.00010 -0.00002 -0.00003 -0.00003 0.00001 0.00006 0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00005 0.00006 -0.00096 0.00059 0.00139 0.00141 0.00143 -0.00005 -0.00004 -0.00002 -0.00150 -0.00154 -0.00151 0.00010 0.00006 0.00008 0.00003 -0.00010 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 0.00006 0.00007 0.00005 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 -0.00013 -0.00008 -0.00008 -0.00009 -0.00060 -0.00059 -0.00048 -0.00047 -0.00086 -0.00086 -0.00074 -0.00074 0.00009 0.00013 -0.00003 0.00001 -0.00005 0.00000 0.00006 0.00011 -0.00004 -0.00005 -0.00007 -0.00008 -0.00003 -0.00003 -0.00009 -0.00008 0.00006 0.00006 0.00007 0.00007 -0.00003 -0.00003 -0.00004 -0.00004 3.44708 2.78256 2.77338 2.42255 2.56952 2.79600 2.80615 2.51112 2.90500 2.08331 2.09874 2.91795 2.09912 2.08673 2.08154 2.09987 2.10012 2.08209 2.79542 2.08297 2.84898 2.68720 2.68985 2.66753 2.06258 2.66013 2.06882 2.66053 2.06721 2.66411 2.06669 1.90858 2.00555 2.18190 2.02909 2.12694 1.92519 1.87908 1.91567 1.94232 1.90715 1.89398 1.91659 1.91795 1.91506 1.93051 1.89332 1.89003 1.92737 1.84728 1.91639 1.93282 1.92560 1.91291 1.95591 1.91605 1.84745 1.91019 1.92311 1.91004 2.16730 2.16663 1.94924 2.17909 2.03228 2.07182 2.02241 2.08155 2.17922 2.10597 2.08085 2.09636 2.11650 2.05879 2.10790 2.07627 2.10753 2.09939 2.06766 2.11216 2.10337 2.07756 2.07748 2.12815 -1.08194 3.10851 1.04526 1.06412 -1.06238 -3.12218 2.88387 0.14260 2.64473 0.52232 -1.53612 -0.86075 -2.98317 1.24158 -2.72172 1.43415 -0.64218 0.82501 -1.30231 2.90454 3.09795 -0.05132 0.96568 3.00611 -1.15608 3.05014 -1.19261 0.92839 -1.14176 0.89867 3.01967 -0.91196 1.21789 -2.96419 1.20785 -2.94549 -0.84438 -3.00479 -0.87494 1.22617 3.12347 -0.01502 -0.01129 3.13340 3.13525 -0.00953 -0.00548 3.13292 3.14153 0.00155 -0.00094 -3.14093 3.14144 -0.00024 0.00065 -3.14103 0.00043 -3.14101 3.14040 -0.00104 0.00015 -3.14135 -3.14135 0.00034 -3.14130 0.00040 0.00015 -3.14134 3.14101 -0.00069 -0.00068 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.005354 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705521e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 8 9 12 5 6 7 10 8 18 19 9 20 21 22 23 24 25 12 26 12 13 14 15 27 16 28 17 29 17 30 1.8241 1.4725 1.4676 1.282 1.3597 1.4795 1.4849 1.3289 1.5373 1.1024 1.1106 1.5441 1.1108 1.1042 1.1015 1.1112 1.1113 1.1018 1.4793 1.1022 1.5076 1.422 1.4234 1.4116 1.0915 1.4077 1.0948 1.4079 1.0939 1.4098 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 5 5 6 4 4 4 4 8 8 18 4 4 4 9 9 20 2 2 2 6 6 22 2 2 2 7 7 24 5 5 12 12 12 13 3 3 10 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 7 7 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 12 26 26 13 14 14 10 11 11 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 109.356 114.9212 125.0276 116.2637 121.8705 110.306 107.6646 109.7619 111.2863 109.2685 108.5166 109.8138 109.8905 109.7276 110.6075 108.4779 108.2906 110.4284 105.8408 109.8012 110.7444 110.329 109.6013 112.0646 109.7821 105.8511 109.4457 110.1867 109.4372 124.1735 124.1396 111.6857 124.8533 116.4401 118.7066 115.8746 119.2614 124.8637 120.6633 119.2237 120.1129 121.2661 117.96 120.7739 118.9612 120.7524 120.2864 118.4686 121.0178 120.5136 119.0353 119.0305 121.9341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 8 8 8 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 26 26 13 13 14 14 12 12 14 14 12 12 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 9 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 22 23 7 24 25 10 10 8 18 19 8 18 19 9 20 21 9 20 21 12 26 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 3 11 3 11 3 10 3 10 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 1 16 1 16 1 15 1 -61.9899 178.1044 59.889 60.9662 -60.873 -178.8908 165.2886 8.1369 151.4524 29.8462 -88.0951 -49.3145 -170.9208 71.138 -155.8572 82.2586 -36.7078 47.2639 -74.6203 166.4133 177.4973 -2.9345 55.3268 172.2342 -66.2402 174.76 -68.3326 53.1931 -65.4214 51.486 173.0116 -52.2438 69.7878 -169.8273 69.2115 -168.7569 -48.372 -172.1572 -50.1256 70.2592 178.9961 -0.8267 -0.6193 179.5579 179.6858 -0.4969 -0.2717 179.5456 179.991 0.0812 -0.0525 -179.9623 179.994 -0.0141 0.0338 -179.9743 0.0266 -179.9643 179.9356 -0.0553 0.0104 -179.9846 -179.9813 0.0237 -179.9867 0.0195 0.0042 -179.9896 179.9684 -0.0378 -0.0366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:13,14,15,16,6,7,8,9,10,11,17,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s2s7;s5;;s3s10s11;s11;s11;s13;s14;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.417327 0.000000 6.713158 7.090705 0.000000 8.306817 2.850342 4.251329 0.000000 7.333877 4.153031 3.076547 1.349229 0.000000 9.464043 2.424751 5.173425 1.466351 2.376268 0.000000 8.074953 2.425391 5.224278 1.467399 2.392732 2.418073 0.000000 10.635898 1.427216 6.444436 2.462128 3.691468 1.524685 2.828688 0.000000 9.459053 1.427131 6.484447 2.462600 3.701731 2.828000 1.524665 2.346867 0.000000 6.835404 4.962931 2.313417 2.189882 1.286597 3.459374 2.944755 4.578504 4.214965 0.000000 4.485834 7.144741 2.379545 4.485842 3.312985 5.679164 4.846803 6.941209 6.299059 2.573646 0.000000 5.964696 6.396913 1.222090 3.581848 2.384402 4.709776 4.308034 5.965996 5.663873 1.491283 1.478862 0.000000 3.999897 6.706762 3.596257 4.376863 3.449714 5.641246 4.312550 6.778791 5.754585 2.900487 1.382638 2.467262 0.000000 3.999717 8.493663 2.828214 5.791297 4.547619 6.903870 6.219754 8.226636 7.678908 3.827569 1.382730 2.467829 2.415920 0.000000 2.703183 7.772878 4.769830 5.649946 4.772628 6.871089 5.397611 7.981951 6.794433 4.294988 2.394609 3.746403 1.394885 2.789629 0.000000 2.703037 9.358512 4.221060 6.804834 5.617808 7.940644 7.015928 9.243344 8.486262 4.968425 2.394787 3.746853 2.789849 1.394879 2.416035 0.000000 1.720635 9.039859 5.019405 6.745165 5.710397 7.926433 6.666883 9.135453 8.100337 5.155952 2.765199 4.244061 2.416107 2.416010 1.394907 1.394965 0.000000 9.862863 3.360821 4.895084 2.111490 2.610009 1.096130 3.369985 2.148029 3.803874 3.609716 5.834420 4.692435 6.047320 6.947525 7.334807 8.093176 8.262311 0.000000 9.284399 2.716312 5.584363 2.103110 2.710274 1.097361 2.725326 2.158522 3.270308 3.952937 5.822389 5.048295 5.680324 7.000839 6.789339 7.927386 7.834881 1.771470 0.000000 7.765956 2.714534 5.634391 2.101957 2.724476 2.721710 1.097540 3.268024 2.157612 3.481278 4.958656 4.651178 4.267154 6.282645 5.184780 6.938818 6.469305 3.731050 2.569465 0.000000 7.418005 3.356736 5.005959 2.124480 2.651583 3.377201 1.095727 3.806554 2.141178 2.721198 4.352194 3.982748 3.696930 5.729533 4.738455 6.450938 6.035463 4.210028 3.739105 1.768788 0.000000 11.477068 2.045984 7.223593 3.405468 4.516550 2.158466 3.812042 1.094595 3.282850 5.506717 7.813637 6.824916 7.684637 9.057580 8.865367 10.078868 9.993062 2.500528 2.456883 4.063789 4.838713 0.000000 11.045780 2.070398 6.430333 2.783392 3.997706 2.181320 3.254783 1.096841 2.620509 4.643319 7.155172 6.055690 7.093460 8.432383 8.360737 9.523221 9.491593 2.480800 3.079993 3.959377 4.039980 1.768161 0.000000 9.884177 2.070561 6.472345 2.784654 4.008261 3.255331 2.181289 2.621106 1.096985 4.275434 6.516218 5.750337 6.092802 7.883901 7.201572 8.769139 8.470579 4.036854 3.962167 3.079533 2.477311 3.602855 2.414033 0.000000 9.518055 2.045569 7.285696 3.405999 4.531068 3.810958 2.158298 3.282664 1.094637 4.976467 6.801961 6.361578 6.060406 8.178562 6.933751 8.845300 8.296534 4.836452 4.065725 2.456548 2.487373 4.081317 3.602399 1.768215 0.000000 7.229051 4.929858 2.916541 2.482398 2.136432 3.846482 2.962099 4.658545 3.982629 1.104258 3.159063 2.204056 3.333851 4.394773 4.671854 5.479618 5.593069 4.072592 4.518856 3.743987 2.493334 5.677779 4.519518 3.797979 4.699109 0.000000 4.834853 5.725822 3.937765 3.605710 2.942115 4.913140 3.315414 5.921606 4.722757 2.545051 2.172000 2.717653 1.084954 3.412094 2.131675 3.874325 3.385390 5.464097 4.979709 3.289666 2.657503 6.857266 6.255422 5.100181 4.982844 2.854339 0.000000 4.846274 9.011407 2.561581 6.211733 4.923127 7.231434 6.842224 8.586432 8.271260 4.186212 2.162870 2.701872 3.406746 1.086036 3.875545 2.143247 3.393291 7.111613 7.388315 6.983425 6.422918 9.376183 8.723318 8.404996 8.869803 4.764791 4.323792 0.000000 2.866237 7.735561 5.713044 5.945184 5.261514 7.145774 5.428486 8.133378 6.722407 4.901930 3.376781 4.612225 2.146610 3.876708 1.087152 3.406457 2.163262 7.744479 6.999824 5.103604 4.741755 9.012145 8.567601 7.200845 6.690541 5.185957 2.434967 4.962664 0.000000 2.866212 10.408362 4.881309 7.811707 6.584746 8.907346 8.082909 10.244010 9.557503 5.930002 3.376838 4.612669 3.876846 2.146500 3.406473 1.087072 2.163407 8.992212 8.882195 8.000680 7.529613 11.056965 10.512747 9.825953 9.930490 6.444696 4.961390 2.451744 4.313760 0.000000 0.9431434 0.1572693 0.1388957 -9.99537 -9.98132 -9.95028 -9.94575 -9.93954 -9.93840 -9.93297 -9.93207 -9.93125 -9.92936 -9.92814 -9.92410 -9.20506 -7.03037 -7.01712 -7.01620 -0.98802 -0.97137 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4.863940 4.396504 6.127574 5.795718 1.479255 1.507635 0.000000 4.107256 6.948944 3.729189 4.236263 2.982930 4.659836 5.506690 6.006332 6.669154 3.166222 1.422005 2.597190 0.000000 4.101172 8.718496 2.772449 5.853366 4.496050 6.671558 6.773338 8.021640 8.119995 3.887614 1.423401 2.492001 2.447980 0.000000 2.793286 8.085410 4.870887 5.505599 4.328010 5.704706 6.844702 7.006741 7.935540 4.576155 2.462140 3.876908 1.411601 2.825814 0.000000 2.794774 9.657098 4.179770 6.835901 5.488672 7.448977 7.905048 8.805751 9.194913 5.105309 2.467294 3.808024 2.837374 1.407685 2.463610 0.000000 1.824114 9.354433 5.026559 6.665043 5.394848 7.012388 7.911213 8.338853 9.090160 5.357491 2.818551 4.323335 2.428873 2.420957 1.407891 1.409785 0.000000 7.594190 3.433926 5.983032 2.096231 2.464664 1.102439 3.427198 2.192955 3.852576 3.793508 4.857433 4.782646 4.016924 6.244782 4.894077 6.853490 6.257784 0.000000 8.724086 2.764973 6.260175 2.129203 2.902096 1.110601 2.876868 2.173346 3.360529 4.031674 5.599444 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4.054601 4.034046 3.103202 2.431855 3.633437 2.415404 0.000000 11.697980 2.061836 7.011585 3.429080 4.645636 3.873626 2.184607 3.330163 1.101795 5.037961 7.591566 6.498096 7.613140 8.907750 8.916347 10.049745 10.029759 4.891556 4.157980 2.466287 2.570446 4.114786 3.634321 1.806642 0.000000 8.162102 5.080725 2.449448 2.676876 2.150543 4.108119 2.639398 5.084952 4.060097 1.102247 3.559035 2.146657 4.243981 4.635677 5.647792 5.949064 6.346889 4.506179 4.456643 2.919960 2.034758 6.083794 5.238944 4.260576 4.567360 0.000000 4.968073 5.936534 4.095443 3.336411 2.234701 3.604961 4.710503 4.939479 5.770965 2.846615 2.174605 2.830807 1.091468 3.436056 2.174831 3.928824 3.421902 2.925989 4.021455 5.121130 4.932780 5.517005 4.986235 5.830971 6.755044 3.944448 0.000000 4.975589 9.164016 2.373790 6.307336 4.985002 7.288640 7.030391 8.611989 8.422564 4.115181 2.164675 2.635948 3.430105 1.094768 3.920332 2.181077 3.423570 6.989636 7.584504 7.259367 6.602808 9.422178 8.614002 8.439966 9.115694 4.636334 4.326543 0.000000 2.918276 8.110788 5.855992 5.764836 4.750792 5.689307 7.191156 6.905353 8.145509 5.253591 3.456744 4.775621 2.183677 3.919661 1.093921 3.450012 2.175375 4.749446 5.996892 7.568275 7.444493 7.224722 6.875431 8.141325 9.171210 6.352314 2.518553 5.014234 0.000000 2.924063 10.721517 4.819951 7.885086 6.530831 8.533944 8.903469 9.891863 10.216344 6.050968 3.461731 4.674675 3.930968 2.182719 3.451032 1.093644 2.179273 7.947050 8.812216 9.169363 8.658892 10.534095 9.848872 10.192967 11.045004 6.817951 5.022430 2.531386 4.347176 0.000000 0.8937121 0.1531742 0.1317902 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7464 LenP2D= 24227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.68505359525 -1183.75160154473 -0.066547949478 -1183.75943910581 -0.007837561085 -1183.51317804094 0.246261064869 -1183.93962411565 -0.426446074709 -1183.94808229161 -0.008458175956 -1183.95310698547 -0.005024693868 -1183.95328439107 -0.000177405598 -1183.95331923680 -0.000034845723 -1183.95333052093 -0.000011284136 -1183.95336353716 -0.000033016225 -1183.95336296212 0.000000575040 -1183.95336377278 -0.000000810660 -1183.95336387205 -0.000000099277 -1183.95336391471 -0.000000042656 -1183.95336391958 -0.000000004869 -1183.95336391970 -0.000000000117 -1183.95336391970 0.000000000001 -1183.95336391970 -0.000000000003 -1183.95336392 19 1.180645415789e+03 -5.231418975946e+03 1.642034499041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39847443e-02 8.35675709e-01 -6.39703330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034121963 0.026581281 0.005110731 0.021409357 0.022966043 0.010068834 -0.010740236 -0.066726589 0.001722278 0.068224375 0.016802334 -0.021901088 -0.025994530 -0.025544644 0.023340559 -0.003458098 -0.005827125 0.007853246 -0.003648043 0.003667575 -0.010764273 -0.000244611 -0.012372764 0.005874357 -0.008798978 0.006375177 -0.006643122 -0.030855105 0.006432263 -0.017405529 0.030761662 -0.018627329 -0.005672138 0.004862706 0.039383371 0.001490964 -0.004241519 0.023619628 -0.000839329 -0.024099315 -0.005005721 0.003898045 0.005737265 0.015265433 -0.001688412 -0.010942566 -0.012255964 0.002305025 0.022138225 -0.015265983 -0.003165961 -0.002956083 -0.005096394 -0.000175334 0.001332416 0.004730300 0.011531842 -0.000856564 0.009104503 0.009329241 -0.004777538 -0.001301525 -0.004355767 0.003431850 0.001538352 0.004467706 -0.000994468 -0.007619886 -0.008219648 -0.001996219 -0.006955332 -0.008702814 0.001298170 0.006155182 0.001530616 0.006734580 0.001081938 0.000432004 0.006586680 -0.001073739 -0.000237604 0.003914061 -0.005857215 -0.000483111 -0.001985546 0.005651027 0.000269170 -0.005719965 0.000175805 0.001029513 0.068224375 0.016008959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.00991928903 -1184.00993406070 -0.000014771671 -1184.00993405431 0.000000006395 -1184.00993409422 -0.000000039915 -1184.00993413492 -0.000000040693 -1184.00993414707 -0.000000012156 -1184.00993414732 -0.000000000244 -1184.00993414732 -0.000000000007 -1184.00993414733 0.000000000000 -1184.00993415 9 1.179276503603e+03 -5.181609454958e+03 1.618101512146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704808 -18.787388 -18.744261 -14.082739 -14.062995 -9.986863 -9.972798 -9.971634 -9.967957 -9.963413 -9.957975 -9.940439 -9.924214 -9.922481 -9.921930 -9.917031 -9.916162 -9.183835 -7.009491 -6.996028 -6.995483 -0.971932 -0.952471 -0.936329 -0.811878 -0.801701 -0.763388 -0.737746 -0.692632 -0.688062 -0.670786 -0.626988 -0.603221 -0.564397 -0.560256 -0.534611 -0.513031 -0.501542 -0.463960 -0.456254 -0.452586 -0.438941 -0.429065 -0.425157 -0.414452 -0.410665 -0.392088 -0.386536 -0.377435 -0.371742 -0.360661 -0.357149 -0.348500 -0.347053 -0.332224 -0.324328 -0.314559 -0.287474 -0.284955 -0.270326 -0.245900 -0.240597 -0.235200 -0.223541 -0.207417 -0.201681 -0.108768 -0.052274 -0.049278 -0.014719 0.018712 0.022491 0.064872 0.074734 0.077285 0.082705 0.094570 0.102751 0.109813 0.114107 0.118786 0.126477 0.137801 0.145864 0.149081 0.153482 0.160079 0.165272 0.169910 0.181955 0.186220 0.188767 0.200386 0.201953 0.213768 0.220594 0.237749 0.252216 0.262645 0.267479 0.273908 0.277913 0.290659 0.293365 0.299271 0.311613 0.313216 0.323149 0.327783 0.332990 0.340069 0.349336 0.352595 0.359538 0.368043 0.374168 0.381519 0.384795 0.398566 0.401977 0.406531 0.415411 0.418296 0.424163 0.437350 0.452898 0.455432 0.473424 0.493084 0.505172 0.509919 0.520834 0.536023 0.568838 0.574413 0.612252 0.614013 0.635106 0.643524 0.674354 0.686601 0.688868 0.708426 0.717520 0.738704 0.761520 0.775772 0.797577 0.807784 0.823109 0.856339 0.867052 0.875730 0.893536 0.899443 0.919938 0.927929 0.947775 0.958259 0.965614 1.007727 1.011338 1.018872 1.038413 1.060294 1.070483 1.076741 1.104159 1.106764 1.117884 1.138719 1.158052 1.196747 1.217342 1.228445 1.297555 1.346094 1.398975 1.452787 1.474633 1.525888 1.660985 1.696229 5.872749 5.905456 5.907879 8.802327 22.259772 22.430925 22.464505 22.509024 22.559592 22.560270 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0.06655 0.15579 -0.05721 0.14692 0.95096 -0.66215 -1.15639 1.30246 -0.43140 1.19814 0.30890 0.05195 0.45090 -0.06151 0.56311 -0.36894 -0.96533 -0.67618 -0.58474 -2.30213 -1.29783 -1.75802 0.32742 -0.22234 -2.37545 -0.05110 1.80067 0.14881 0.02703 0.42815 0.00014 -0.09138 -0.04358 -0.26223 -0.07858 0.00757 0.07142 0.01468 0.01835 -0.08535 0.12153 -0.02245 0.01519 -0.03653 0.02264 0.07822 -0.00573 -0.00077 -0.00053 0.01150 -0.05367 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97459 1.01041 1.08794 0.92843 1.79228 1.80198 1.79327 0.22810 0.22786 0.22809 0.79025 0.90823 0.80221 0.76146 0.96996 0.78361 1.13243 0.85933 0.95132 0.90266 1.18392 1.19852 1.01688 0.40852 0.37993 0.21060 1.13255 0.85915 0.97500 0.87215 1.31125 0.97908 1.06797 0.43732 0.34780 0.26659 1.15926 0.83108 0.82870 0.70943 0.89592 1.13057 1.00780 0.07376 0.31919 0.15716 1.15987 0.83015 0.89757 0.76399 0.88848 0.87580 1.11361 -0.01939 0.24823 0.22503 1.17431 0.81422 0.73954 0.59718 0.91235 0.88293 0.84845 0.09416 0.14296 0.13016 1.17428 0.81426 0.73542 0.61863 0.84704 0.95957 0.84367 0.04027 0.20502 0.10589 1.17440 0.81417 0.74561 0.60865 0.82041 0.96897 0.80156 0.06993 0.20196 0.09392 1.17440 0.81417 0.74399 0.61809 0.88977 0.84598 0.85456 0.11045 0.13189 0.12583 1.17433 0.81406 0.75700 0.54354 0.90332 0.83017 0.88063 0.07342 0.23638 0.14558 1.17438 0.81390 0.75466 0.45600 0.90334 0.80349 0.89279 -0.10213 0.17077 -0.14576 1.17459 0.81376 0.78681 0.40010 0.91352 0.71721 0.84704 0.03928 0.16241 0.06264 1.17440 0.81395 0.75672 0.56802 0.96217 0.75606 0.88725 0.15828 0.20810 0.02006 1.17441 0.81401 0.75686 0.55764 0.90732 0.75928 0.93464 0.04471 0.21271 0.17206 1.17437 0.81407 0.75127 0.52505 0.89219 0.79804 0.93003 -0.07180 0.22620 0.18595 1.17437 0.81408 0.75177 0.53693 0.95036 0.79093 0.87955 0.17220 0.19878 -0.04422 1.17454 0.81395 0.75571 0.64053 0.84766 0.82897 0.84431 -0.01623 0.21127 -0.00410 0.50885 0.25377 0.51034 0.25713 0.50813 0.24733 0.51109 0.26082 0.51433 0.25722 0.51179 0.28475 0.51185 0.28625 0.51407 0.25467 0.50955 0.26434 0.50931 0.20102 0.50787 0.20762 0.51186 0.23599 0.51142 0.23130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.056537 -0.244105 -0.248858 -0.112874 0.016670 -0.336276 -0.344039 -0.299588 -0.309124 -0.358420 0.278578 0.082641 -0.305012 -0.333646 -0.225367 -0.224753 -0.096617 0.237378 0.232530 0.244540 0.228095 0.228454 0.203457 0.201899 0.231270 0.226104 0.289669 0.284505 0.252151 0.257274 0.00000 1.90950629e+00 3.22039642e-01 4.81106248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8535 0.8185 1.2228 5.0717 -110.4095 -108.3182 -109.6960 -2.7314 -0.0463 -0.0506 -0.9349 1.1564 -0.2214 -2.7314 -0.0463 -0.0506 61.4671 -19.3300 -21.1221 39.6273 -53.5060 -68.5323 87.8444 11.7693 -9.6253 10.3648 -8444.2961 -371.2647 -1656.8113 -410.5942 811.9064 -292.8718 -171.4217 655.0411 -190.1869 -1407.1376 -1549.2202 -335.3983 -14.6812 241.4493 -103.1852 0 -1184.0099341 4.456E-9 1.071E-5 -0.6951078,0.8597427,-0.1646349,-2.0307554,-0.0344348,-0.0376315 C01 [X(C12H13Cl1N2O2)] 1.9095063 0.3220396 0.4811062 @ -0.000004714 -0.000002093 -0.000001722 0.000004725 0.000006720 0.000005290 0.000004583 0.000007058 0.000008818 -0.000034055 -0.000049179 0.000003457 0.000006051 0.000008956 -0.000011300 0.000015055 0.000032867 0.000030789 0.000025635 -0.000000019 -0.000015576 -0.000006586 -0.000006176 -0.000001470 -0.000011839 0.000002901 0.000001863 0.000004056 0.000016460 0.000032762 0.000010277 -0.000002427 -0.000002175 -0.000005512 -0.000003896 -0.000025914 -0.000002333 -0.000001032 -0.000002531 -0.000005976 0.000001371 -0.000000659 0.000001378 -0.000002534 -0.000005240 0.000000205 -0.000001970 -0.000006956 0.000000998 -0.000003871 -0.000006957 -0.000002624 -0.000005117 -0.000000635 -0.000003094 -0.000000609 -0.000000663 0.000000061 0.000007536 0.000002542 -0.000004363 0.000003851 0.000000865 -0.000002750 -0.000000174 0.000003405 -0.000001366 -0.000001093 0.000001794 0.000001310 0.000000916 0.000003905 0.000001533 0.000002769 0.000004233 0.000006769 -0.000000747 -0.000006614 0.000002397 -0.000002355 0.000000784 0.000002266 -0.000001428 -0.000005626 -0.000002445 -0.000004261 -0.000000552 0.000000357 -0.000002425 -0.000005916 239.59359999999987 AuxInfo=1/0/N:13,14,15,16,6,7,8,9,10,11,17,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s2s7;s5;;s3s10s11;s11;s11;s13;s14;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033075 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:13,14,15,16,6,7,8,9,10,11,17,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s2s7;s5;;s3s10s11;s11;s11;s13;s14;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32218.inp" -scrdir="/scratch/" chk=000033075-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000033 0.086057 0.024128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.269759e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.2214588195 204 472 204 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:13,14,15,16,6,7,8,9,10,11,17,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s2s7;s5;;s3s10s11;s11;s11;s13;s14;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.862813 0.000000 6.807183 7.395870 0.000000 8.295016 2.868514 4.690627 0.000000 7.086059 4.223690 3.582177 1.359684 0.000000 8.460439 2.472158 5.949206 1.479506 2.394366 0.000000 9.609757 2.498168 5.043230 1.484918 2.524172 2.517584 0.000000 9.735305 1.472482 7.143457 2.476031 3.661877 1.537270 2.911697 0.000000 10.721081 1.467611 6.459856 2.478667 3.752226 2.889009 1.544139 2.398870 0.000000 7.155649 5.114356 2.342394 2.350020 1.328853 3.634662 2.919668 4.806287 4.327784 0.000000 4.642663 7.308516 2.409536 4.449395 3.090589 5.252777 5.445797 6.600429 6.763807 2.647794 0.000000 6.147056 6.560369 1.281974 3.733064 2.482404 4.863941 4.396505 6.127575 5.795719 1.479255 1.507635 0.000000 4.107256 6.948945 3.729190 4.236264 2.982930 4.659835 5.506690 6.006332 6.669155 3.166223 1.422005 2.597191 0.000000 4.101172 8.718496 2.772449 5.853366 4.496050 6.671558 6.773339 8.021640 8.119995 3.887613 1.423401 2.492001 2.447980 0.000000 2.793286 8.085411 4.870887 5.505599 4.328011 5.704706 6.844702 7.006741 7.935540 4.576155 2.462140 3.876908 1.411601 2.825814 0.000000 2.794775 9.657098 4.179769 6.835901 5.488671 7.448976 7.905048 8.805751 9.194913 5.105308 2.467294 3.808023 2.837373 1.407685 2.463610 0.000000 1.824114 9.354434 5.026559 6.665043 5.394848 7.012387 7.911213 8.338853 9.090160 5.357490 2.818551 4.323335 2.428872 2.420957 1.407891 1.409785 0.000000 7.594191 3.433926 5.983033 2.096232 2.464664 1.102438 3.427198 2.192955 3.852576 3.793509 4.857433 4.782647 4.016924 6.244782 4.894077 6.853490 6.257784 0.000000 8.724086 2.764973 6.260175 2.129204 2.902096 1.110602 2.876868 2.173346 3.360529 4.031675 5.599444 5.215643 5.024981 6.981367 6.025996 7.743015 7.307790 1.796240 0.000000 9.935544 2.847694 5.247442 2.135693 3.000699 2.907607 1.110789 3.441207 2.196727 3.280043 5.762787 4.685137 5.876288 7.046910 7.205089 8.192836 8.237089 3.885690 2.833239 0.000000 9.657737 3.427716 4.456228 2.128685 2.724687 3.440000 1.104244 3.846327 2.164383 2.640166 5.263320 4.029123 5.574175 6.490263 6.962701 7.719131 7.897887 4.200308 3.890415 1.795298 0.000000 10.119436 2.065667 8.076470 3.431707 4.527319 2.185416 3.906188 1.101502 3.328485 5.740825 7.348469 7.008249 6.606774 8.761395 7.470447 9.440865 8.847068 2.598618 2.465216 4.263268 4.896979 0.000000 9.667997 2.124039 7.204611 2.789940 3.839365 2.187436 3.291518 1.111203 2.647943 4.937582 6.623623 6.193961 6.021031 8.017314 6.984364 8.773877 8.298369 2.501435 3.097848 4.077984 4.001726 1.808123 0.000000 10.680838 2.119660 6.539284 2.807541 3.942434 3.297261 2.182206 2.654519 1.111335 4.486884 6.803959 5.880492 6.702008 8.132840 7.936310 9.182973 9.073093 4.054601 4.034046 3.103201 2.431856 3.633437 2.415404 0.000000 11.697980 2.061836 7.011585 3.429080 4.645637 3.873627 2.184607 3.330164 1.101795 5.037961 7.591567 6.498096 7.613141 8.907750 8.916347 10.049745 10.029759 4.891556 4.157981 2.466287 2.570446 4.114786 3.634321 1.806642 0.000000 8.162102 5.080726 2.449448 2.676876 2.150544 4.108120 2.639399 5.084953 4.060098 1.102248 3.559036 2.146657 4.243982 4.635676 5.647792 5.949064 6.346888 4.506180 4.456644 2.919960 2.034758 6.083794 5.238945 4.260576 4.567361 0.000000 4.968073 5.936534 4.095443 3.336411 2.234701 3.604960 4.710503 4.939478 5.770965 2.846615 2.174605 2.830808 1.091468 3.436056 2.174832 3.928824 3.421902 2.925989 4.021455 5.121130 4.932780 5.517005 4.986235 5.830971 6.755044 3.944448 0.000000 4.975589 9.164017 2.373790 6.307335 4.985002 7.288640 7.030391 8.611989 8.422564 4.115181 2.164675 2.635947 3.430105 1.094768 3.920333 2.181077 3.423570 6.989636 7.584503 7.259367 6.602808 9.422178 8.614002 8.439965 9.115694 4.636334 4.326543 0.000000 2.918277 8.110788 5.855992 5.764836 4.750791 5.689306 7.191156 6.905353 8.145509 5.253590 3.456743 4.775621 2.183676 3.919660 1.093920 3.450012 2.175375 4.749445 5.996891 7.568274 7.444492 7.224722 6.875431 8.141324 9.171210 6.352314 2.518553 5.014234 0.000000 2.924063 10.721518 4.819951 7.885087 6.530831 8.533944 8.903470 9.891863 10.216345 6.050968 3.461731 4.674675 3.930968 2.182719 3.451032 1.093644 2.179272 7.947050 8.812216 9.169364 8.658892 10.534095 9.848873 10.192967 11.045005 6.817951 5.022431 2.531387 4.347177 0.000000 C12H13ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:13,14,15,16,6,7,8,9,10,11,17,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s2s7;s5;;s3s10s11;s11;s11;s13;s14;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8937119 0.1531742 0.1317902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7464 LenP2D= 24227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.71588186797 -1182.78899167475 0.926890193222 -1183.56013082665 -0.771139151894 -1183.95086730368 -0.390736477033 -1183.97002122644 -0.019153922760 -1184.00722192948 -0.037200703044 -1184.00808138494 -0.000859455459 -1184.00949813969 -0.001416754748 -1184.00975151308 -0.000253373391 -1184.00979638175 -0.000044868671 -1184.00980667966 -0.000010297906 -1184.00992427367 -0.000117594014 -1184.00992327251 0.000001001161 -1184.00992439896 -0.000001126451 -1184.00992451184 -0.000000112871 -1184.00992462480 -0.000000112961 -1184.00992463531 -0.000000010517 -1184.00992463588 -0.000000000568 -1184.00992463591 -0.000000000025 -1184.00992463592 -0.000000000014 -1184.00992464 20 1.179276754368e+03 -5.181610036933e+03 1.618101899109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 6.67D+02 1.80D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.59D+02 3.46D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.58D+00 1.23D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 1.13D-03 3.70D-03. 68 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 2.24D-07 3.94D-05. 12 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 1.62D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 2.60D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.699 2.263 180.144 2.596 1.853 79.413 462.537 45.980 434.133 9.421 6.336 124.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.500S Tue May 2 22:52:18 2017 -100.70479 -18.78739 -18.74426 -14.08273 -14.06298 -9.98686 -9.97279 -9.97163 -9.96796 -9.96341 -9.95797 -9.94043 -9.92421 -9.92248 -9.92193 -9.91703 -9.91616 -9.18382 -7.00948 -6.99602 -6.99547 -0.97193 -0.95247 -0.93633 -0.81188 -0.80170 -0.76339 -0.73774 -0.69263 -0.68806 -0.67078 -0.62699 -0.60322 -0.56440 -0.56025 -0.53461 -0.51303 -0.50154 -0.46396 -0.45625 -0.45259 -0.43894 -0.42906 -0.42515 -0.41445 -0.41066 -0.39209 -0.38653 -0.37743 -0.37174 -0.36066 -0.35715 -0.34850 -0.34705 -0.33222 -0.32432 -0.31456 -0.28747 -0.28495 -0.27033 -0.24590 -0.24060 -0.23520 -0.22354 -0.20741 -0.20168 -0.10877 -0.05227 -0.04928 -0.01472 0.01872 0.02250 0.06488 0.07474 0.07729 0.08271 0.09458 0.10275 0.10982 0.11411 0.11879 0.12648 0.13781 0.14587 0.14908 0.15348 0.16008 0.16527 0.16991 0.18196 0.18622 0.18877 0.20040 0.20196 0.21377 0.22060 0.23776 0.25223 0.26265 0.26748 0.27392 0.27792 0.29067 0.29338 0.29929 0.31162 0.31323 0.32312 0.32777 0.33300 0.34007 0.34932 0.35260 0.35954 0.36805 0.37419 0.38152 0.38480 0.39856 0.40197 0.40654 0.41541 0.41829 0.42416 0.43735 0.45291 0.45548 0.47343 0.49305 0.50517 0.50992 0.52084 0.53605 0.56885 0.57446 0.61224 0.61402 0.63508 0.64353 0.67436 0.68661 0.68887 0.70843 0.71751 0.73873 0.76154 0.77578 0.79757 0.80780 0.82312 0.85634 0.86705 0.87573 0.89355 0.89946 0.91994 0.92793 0.94778 0.95826 0.96559 1.00773 1.01134 1.01888 1.03841 1.06030 1.07048 1.07675 1.10422 1.10677 1.11788 1.13871 1.15806 1.19676 1.21734 1.22848 1.29755 1.34610 1.39896 1.45279 1.47461 1.52590 1.66099 1.69622 5.87275 5.90543 5.90788 8.80235 22.25978 22.43093 22.46451 22.50903 22.55959 22.56027 22.56583 22.61368 22.63768 22.67528 22.69622 22.77103 31.38894 31.53126 41.49225 41.55896 217.70370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.056503 -0.244119 -0.248854 -0.112945 0.016592 -0.336224 -0.343913 -0.299618 -0.309069 -0.358367 0.278737 0.082589 -0.305162 -0.333608 -0.225396 -0.224752 -0.096616 0.237373 0.232515 0.244506 0.228076 0.228447 0.203450 0.201871 0.231259 0.226109 0.289707 0.284472 0.252169 0.257273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N C C C C C C C C C C C C -0.056503 -0.244119 -0.248854 -0.112945 0.016592 0.133664 0.128669 0.132279 0.124060 -0.132258 0.278737 0.082589 -0.015456 -0.049136 0.026773 0.032521 -0.096616 0.00000 -1.79436800e+00 -8.64297635e-01 1.19394467e-01 2.76699482e+02 2.26257561e+00 1.80143550e+02 2.59569025e+00 1.85293244e+00 7.94133142e+01 -10.0415 -6.0412 -4.2261 0.0012 0.0014 0.0020 11.7991 29.8563 45.8678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6948 29.8074 45.8529 57.5384 89.1083 143.4687 162.4839 187.9689 208.8686 250.7072 261.6426 297.4729 304.2713 337.9728 372.2229 381.5665 408.8515 457.9589 459.9885 474.1904 498.7593 550.9669 613.4724 624.4522 663.8431 671.7374 743.5399 751.0285 778.5478 808.1791 832.0989 841.0499 854.0091 896.8473 916.0229 987.2667 993.1878 996.1568 1000.2658 1009.9958 1051.0944 1068.9217 1075.3239 1080.6861 1098.1117 1104.3415 1150.7781 1175.8216 1181.8585 1192.3911 1256.8751 1276.3305 1289.6186 1291.9208 1303.6502 1331.6038 1342.7623 1356.9879 1364.7943 1369.8926 1378.3472 1395.9886 1448.0424 1450.2541 1453.9446 1459.4662 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