Gaussian 09 GINC-KIMIK2072 CBGUSER 000177889 EM64L-G09RevD.01 14-Sep-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 397.4678999999999 0 1 AuxInfo=1/0/N:16,20,18,19,13,21,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-812.inp" -scrdir="/scratch/" chk=000177889.chk nprocshared=4 mem=3GB #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 000177889 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 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 6 9 9 10 10 10 12 12 13 13 14 16 16 16 17 18 18 19 19 20 20 11 14 15 17 21 7 8 9 16 11 13 11 12 14 17 18 15 22 15 23 24 25 19 20 26 21 27 21 28 1.7392 1.7412 1.7305 1.7296 1.7213 1.4536 1.454 1.7538 1.7767 1.3949 1.3948 1.398 1.4506 1.398 1.3948 1.395 1.3949 1.0868 1.395 1.0879 1.0929 1.0921 1.3948 1.3947 1.0877 1.3949 1.0881 1.3949 1.0869 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 7 7 7 8 8 9 6 6 11 11 11 12 1 1 9 10 10 17 9 9 15 2 2 10 3 3 13 6 6 6 23 23 24 4 4 12 12 12 20 17 17 21 18 18 21 5 5 19 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 16 9 16 16 11 13 13 12 14 14 9 10 10 17 18 18 15 22 22 10 15 15 13 14 14 23 24 25 24 25 25 12 19 19 20 26 26 21 27 27 21 28 28 19 20 20 120.0834 107.6444 108.1042 108.6169 107.1494 104.1269 122.4753 117.5252 119.9995 120.1662 119.5538 120.2799 119.4975 120.275 120.2275 121.8075 118.1906 120.0019 119.9995 121.0522 118.9481 119.9193 119.8631 120.2177 117.364 122.634 120.002 111.2404 107.5957 108.7632 109.1124 110.6937 109.3678 121.9495 118.0535 119.997 119.997 121.0877 118.9152 120.004 120.1526 119.8435 120.0044 119.2029 120.7926 120.0099 119.9945 119.9957 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 7 7 8 8 16 16 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 11 11 12 12 14 14 11 11 14 14 11 11 12 12 10 10 18 18 10 10 17 17 9 9 22 22 2 2 10 10 4 4 12 12 12 12 26 26 17 17 27 27 18 18 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 13 11 13 11 13 23 24 25 23 24 25 23 24 25 1 10 1 10 15 22 15 22 1 9 1 9 17 18 17 18 2 15 2 15 4 19 4 19 20 26 20 26 3 14 3 14 3 13 3 13 21 27 21 27 21 28 21 28 5 20 5 20 5 19 5 19 44.5791 -135.3929 176.0467 -3.9253 -70.0226 110.0054 -48.9884 70.4702 -171.1593 -179.7409 -60.2823 58.0882 65.2871 -175.2544 -56.8839 0.0081 -179.9685 179.9794 0.0028 179.9774 -0.1934 0.0047 179.8338 0.0273 -179.9962 -179.982 -0.0056 89.9968 -89.9971 -89.9938 90.0123 -179.9624 0.0008 0.0283 179.9915 -0.0235 179.997 179.9703 -0.0092 179.9975 0.0052 0.0035 -179.9888 -179.9989 -0.0094 0.1683 -179.8421 -0.0411 179.9699 179.9956 0.0067 -179.9665 0.0084 0.0137 179.9887 -0.0023 -179.9875 179.9901 0.005 179.9494 -0.0125 -0.0257 -179.9876 -179.9551 0.0068 0.0298 179.9917 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-06 154 168 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 28 28 28 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= 13530 NPrTT= 64717 LenC2= 10863 LenP2D= 32349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.76D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.01030 0.01410 0.01725 0.01899 0.01923 0.02120 0.02125 0.02143 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02178 0.02369 0.03164 0.06462 0.06765 0.08279 0.09204 0.12959 0.15320 0.15588 0.15887 0.15971 0.16001 0.16024 0.16119 0.17217 0.19351 0.22227 0.22623 0.23657 0.24058 0.24708 0.24979 0.24996 0.25000 0.25000 0.25029 0.25069 0.25182 0.25304 0.25701 0.28826 0.29252 0.30797 0.31639 0.31989 0.32471 0.33291 0.34481 0.34601 0.34993 0.35071 0.35131 0.35180 0.35257 0.37712 0.42316 0.42453 0.42633 0.43071 0.45933 0.46359 0.46387 0.46391 0.46488 0.46511 0.48756 0.49178 0.55194 0.94262 RFO step: Lambda=-1.08387760D-07. 1 2 3 0.00151922 0.00000312 0.00000000 0.00000301 0.00000006 0.00000006 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 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 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 3.42676 3.40486 3.40677 3.43767 3.43243 3.07322 3.09299 3.65419 3.61179 2.65008 2.64832 2.68226 2.82829 2.68678 2.67303 2.67948 2.65667 2.07341 2.67247 2.07429 2.07714 2.07572 2.66019 2.66514 2.06851 2.66088 2.06424 2.66176 2.06542 2.10901 1.92303 1.90370 1.80951 1.86734 1.83080 2.17517 1.98068 2.12551 2.11698 2.05027 2.11585 2.10858 2.07081 2.10369 2.13342 2.09572 2.05404 2.07050 2.07915 2.13348 2.07095 2.09329 2.11894 2.06850 2.11723 2.09746 1.86895 1.82145 1.85910 1.96514 1.97813 1.95820 2.08802 2.05805 2.13712 2.12014 2.07764 2.08541 2.05639 2.11028 2.11652 2.06936 2.10814 2.10568 2.07060 2.08327 2.12932 0.86569 -2.21177 -3.13712 0.06861 -1.18091 2.02481 -0.93703 1.14997 -3.05870 3.03739 -1.15879 0.91573 1.12273 -3.07345 -0.99893 0.08224 -3.07499 -3.12856 -0.00260 3.08405 -0.04610 0.00453 -3.12562 -0.02840 3.12849 3.12718 0.00088 1.57193 -1.56544 -1.58417 1.56164 -3.13783 -0.00125 0.01773 -3.12887 0.00151 -3.14039 3.13898 -0.00292 3.13982 -0.00094 0.00226 -3.13850 3.13877 -0.00482 -0.01464 3.12496 -0.00384 3.13980 -3.14036 0.00328 -3.14004 0.00179 0.00186 -3.13949 -0.00060 -3.14149 3.14016 -0.00073 3.14085 -0.00007 -0.00098 3.14128 -3.14145 -0.00053 -0.00057 3.14036 0.00003 -0.00003 -0.00001 0.00004 0.00005 0.00003 -0.00010 0.00005 0.00006 -0.00005 0.00002 0.00001 -0.00007 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00004 0.00007 0.00029 0.00030 -0.00006 -0.00008 -0.00027 -0.00007 -0.00011 0.00009 -0.00007 -0.00022 -0.00004 -0.00009 -0.00003 -0.00002 -0.00006 -0.00009 -0.00004 -0.00004 -0.00005 -0.00003 0.00005 -0.00003 -0.00002 -0.00006 -0.00013 -0.00003 0.00002 0.00009 0.00002 0.00004 0.00014 -0.00036 0.00005 0.00001 -0.00006 0.00007 -0.00016 0.00010 -0.00007 -0.00014 0.00021 0.00001 -0.00001 0.00000 -0.00015 0.00005 0.00009 -0.00001 -0.00001 0.00002 -0.00016 0.00002 0.00014 -0.00010 0.00027 -0.00034 -0.00010 0.00013 0.00012 -0.00004 -0.00015 0.00019 -0.00008 0.00008 0.00000 -0.00030 0.00019 0.00011 -0.00006 0.00004 0.00002 -0.00011 -0.00014 0.00025 -0.00045 -0.00041 -0.00035 -0.00030 -0.00032 -0.00027 -0.00317 -0.00319 -0.00308 -0.00331 -0.00333 -0.00322 -0.00325 -0.00327 -0.00316 0.00007 -0.00008 0.00002 -0.00013 0.00017 0.00026 0.00021 0.00030 -0.00018 -0.00004 -0.00011 0.00003 -0.00044 -0.00044 -0.00052 -0.00052 -0.00021 -0.00002 -0.00014 0.00005 -0.00006 -0.00005 -0.00006 -0.00005 0.00006 0.00004 0.00006 0.00004 -0.00009 -0.00020 -0.00018 -0.00029 0.00020 0.00030 0.00000 0.00010 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00006 0.00000 0.00002 0.00006 0.00003 -0.00005 0.00019 0.00020 -0.00001 0.00000 0.00006 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00005 -0.00006 0.00012 -0.00014 0.00006 -0.00006 0.00000 0.00003 0.00000 -0.00004 -0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00006 -0.00003 -0.00002 -0.00001 0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00019 -0.00026 -0.00026 -0.00033 -0.00020 -0.00027 -0.00119 -0.00123 -0.00120 -0.00127 -0.00130 -0.00127 -0.00119 -0.00122 -0.00120 -0.00027 0.00004 -0.00020 0.00011 -0.00010 -0.00012 -0.00017 -0.00019 0.00033 0.00003 0.00029 -0.00001 -0.00013 -0.00021 -0.00009 -0.00017 0.00042 -0.00003 0.00038 -0.00007 0.00003 0.00001 0.00011 0.00009 -0.00005 0.00002 -0.00013 -0.00006 -0.00017 0.00012 -0.00015 0.00015 -0.00017 -0.00048 0.00028 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00009 0.00007 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00025 -0.00001 0.00007 0.00032 0.00036 -0.00003 -0.00013 -0.00008 0.00013 -0.00011 0.00009 -0.00001 -0.00022 -0.00001 -0.00010 0.00000 -0.00001 -0.00005 -0.00010 0.00000 -0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 -0.00006 -0.00012 -0.00003 -0.00003 0.00013 0.00007 -0.00002 0.00026 -0.00050 0.00011 -0.00005 -0.00006 0.00010 -0.00016 0.00006 -0.00009 -0.00010 0.00019 0.00003 -0.00001 -0.00002 -0.00012 0.00007 0.00005 -0.00001 -0.00001 0.00002 -0.00013 0.00000 0.00013 -0.00004 0.00021 -0.00037 -0.00012 0.00012 0.00018 -0.00007 -0.00013 0.00019 -0.00006 0.00006 0.00000 -0.00027 0.00018 0.00009 -0.00006 0.00003 0.00003 -0.00010 -0.00012 0.00022 -0.00065 -0.00067 -0.00061 -0.00063 -0.00052 -0.00054 -0.00436 -0.00442 -0.00428 -0.00457 -0.00463 -0.00449 -0.00444 -0.00450 -0.00436 -0.00020 -0.00004 -0.00018 -0.00002 0.00007 0.00013 0.00005 0.00011 0.00014 -0.00002 0.00018 0.00002 -0.00057 -0.00065 -0.00061 -0.00069 0.00020 -0.00005 0.00024 -0.00002 -0.00003 -0.00004 0.00005 0.00004 0.00001 0.00007 -0.00007 -0.00001 -0.00027 -0.00008 -0.00033 -0.00014 0.00002 -0.00018 0.00028 0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00007 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 3.42701 3.40485 3.40684 3.43799 3.43280 3.07319 3.09285 3.65411 3.61192 2.64997 2.64841 2.68225 2.82807 2.68677 2.67294 2.67948 2.65666 2.07336 2.67237 2.07429 2.07710 2.07569 2.66017 2.66519 2.06849 2.66086 2.06418 2.66165 2.06539 2.10898 1.92316 1.90377 1.80949 1.86759 1.83030 2.17528 1.98063 2.12545 2.11708 2.05011 2.11591 2.10849 2.07071 2.10388 2.13345 2.09571 2.05402 2.07037 2.07922 2.13353 2.07094 2.09328 2.11896 2.06837 2.11723 2.09759 1.86890 1.82166 1.85874 1.96501 1.97825 1.95837 2.08795 2.05792 2.13731 2.12008 2.07770 2.08541 2.05612 2.11046 2.11661 2.06930 2.10817 2.10571 2.07050 2.08314 2.12954 0.86505 -2.21244 -3.13773 0.06798 -1.18143 2.02427 -0.94139 1.14555 -3.06298 3.03282 -1.16342 0.91123 1.11829 -3.07795 -1.00329 0.08204 -3.07503 -3.12874 -0.00261 3.08412 -0.04597 0.00458 -3.12551 -0.02826 3.12847 3.12735 0.00090 1.57136 -1.56610 -1.58478 1.56095 -3.13763 -0.00130 0.01797 -3.12888 0.00148 -3.14044 3.13904 -0.00288 3.13983 -0.00087 0.00219 -3.13852 3.13850 -0.00489 -0.01497 3.12482 -0.00382 3.13963 -3.14008 0.00336 -3.14006 0.00179 0.00186 -3.13949 -0.00053 -3.14143 3.14016 -0.00073 3.14086 -0.00008 -0.00099 3.14126 -3.14149 -0.00056 -0.00059 3.14034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000020 0.009192 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749169e-07 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 1 2 3 4 5 6 6 6 6 9 9 10 10 10 12 12 13 13 14 16 16 16 17 18 18 19 19 20 20 11 14 15 17 21 7 8 9 16 11 13 11 12 14 17 18 15 22 15 23 24 25 19 20 26 21 27 21 28 1.8134 1.8018 1.8028 1.8191 1.8164 1.6263 1.6367 1.9337 1.9113 1.4024 1.4014 1.4194 1.4967 1.4218 1.4145 1.4179 1.4058 1.0972 1.4142 1.0977 1.0992 1.0984 1.4077 1.4103 1.0946 1.4081 1.0923 1.4085 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 7 8 8 9 6 6 11 11 11 12 1 1 9 10 10 17 9 9 15 2 2 10 3 3 13 6 6 6 23 23 24 4 4 12 12 12 20 17 17 21 18 18 21 5 5 19 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 16 9 16 16 11 13 13 12 14 14 9 10 10 17 18 18 15 22 22 10 15 15 13 14 14 23 24 25 24 25 25 12 19 19 20 26 26 21 27 27 21 28 28 19 20 20 120.8372 110.1813 109.074 103.6773 106.9904 104.8973 124.6281 113.4846 121.7827 121.2939 117.4719 121.2292 120.8128 118.6488 120.5324 122.2359 120.0758 117.6879 118.6307 119.1266 122.2394 118.6567 119.9366 121.4061 118.5161 121.3082 120.1755 107.0828 104.3613 106.5188 112.5941 113.3385 112.1964 119.6346 117.9174 122.4479 121.4749 119.0399 119.4853 117.8226 120.9099 121.2675 118.5656 120.7877 120.6467 118.6367 119.3624 122.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 8 8 16 16 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 11 11 12 12 14 14 11 11 14 14 11 11 12 12 10 10 18 18 10 10 17 17 9 9 22 22 2 2 10 10 4 4 12 12 12 12 26 26 17 17 27 27 18 18 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 13 11 13 11 13 23 24 25 23 24 25 23 24 25 1 10 1 10 15 22 15 22 1 9 1 9 17 18 17 18 2 15 2 15 4 19 4 19 20 26 20 26 3 14 3 14 3 13 3 13 21 27 21 27 21 28 21 28 5 20 5 20 5 19 5 49.6005 -126.7252 -179.7436 3.9308 -67.6612 116.0132 -53.688 65.8882 -175.2506 174.0298 -66.394 52.4673 64.3278 -176.096 -57.2347 4.7118 -176.1838 -179.2531 -0.1487 176.7031 -2.6414 0.2598 -179.0847 -1.6272 179.2492 179.174 0.0505 90.065 -89.6933 -90.7664 89.4753 -179.7847 -0.0715 1.016 -179.2708 0.0866 -179.9314 179.8504 -0.1676 179.8986 -0.0538 0.1295 -179.8229 179.8382 -0.2759 -0.8388 179.047 -0.22 179.8974 -179.9295 0.1879 -179.911 0.1028 0.1067 -179.8795 -0.0344 -179.9939 179.9177 -0.0418 179.9575 -0.0043 -0.0563 179.9818 -179.992 -0.0304 -0.0325 -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 0 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.439704 0.000000 6.257729 3.195616 0.000000 4.061690 4.057665 5.867726 0.000000 6.411281 6.406576 9.381197 5.374673 0.000000 3.193082 6.283606 5.352787 5.882836 9.391277 0.000000 2.905667 6.893690 6.356275 6.447428 9.172685 1.453598 0.000000 4.618496 6.846823 5.203906 6.924634 10.667023 1.453988 2.519101 0.000000 2.712803 4.531016 3.984039 4.618531 8.148171 1.753819 2.595051 2.611149 0.000000 2.725920 2.722948 4.036791 3.083608 5.961066 4.057888 4.449789 5.028429 2.421478 0.000000 1.739156 4.020602 4.519010 3.668493 6.771887 2.765616 3.105626 3.914246 1.394874 1.398011 0.000000 3.013971 3.008864 5.215787 2.736821 4.510977 5.232917 5.383900 6.347500 3.748735 1.450638 2.469206 0.000000 4.012659 4.018211 2.675714 5.027117 8.756577 2.698555 3.734732 2.867430 1.394769 2.796055 2.415895 4.246693 0.000000 4.021846 1.741214 2.746669 3.669757 6.774482 4.542623 5.194704 5.160831 2.789806 1.397988 2.415945 2.470594 2.416128 0.000000 4.528750 2.719678 1.730504 4.619485 8.150388 4.007711 4.906492 4.257909 2.415921 2.421423 2.789636 3.749659 1.394904 1.394971 0.000000 3.408952 6.951696 6.253879 5.496744 9.524860 1.776750 2.622003 2.606608 2.784566 4.656909 3.404513 5.642351 3.738631 5.279797 4.902869 0.000000 3.596568 3.590734 5.978633 1.729572 4.000424 5.994117 6.241894 7.150768 4.605978 2.486533 3.347872 1.394833 5.120891 3.349397 4.607085 6.012902 0.000000 3.568617 3.564130 5.921464 4.025523 4.000188 5.936558 5.802315 7.055114 4.547023 2.441789 3.298596 1.395000 5.057484 3.300230 4.548259 6.582373 2.416089 0.000000 4.520822 4.514571 7.220857 2.684413 2.703752 7.234270 7.322368 8.453384 5.915985 3.757456 4.593781 2.415874 6.477289 4.595584 5.917407 7.208691 1.394821 2.789720 0.000000 4.498514 4.493484 7.173589 4.518723 2.703513 7.186555 6.951358 8.372538 5.870126 3.727959 4.557920 2.415955 6.427224 4.559863 5.871698 7.689997 2.789767 1.394746 2.415990 0.000000 4.907998 4.902219 7.746023 3.990015 1.721258 7.758462 7.635268 8.996861 6.451456 4.239881 5.087880 2.789719 7.035573 5.089938 6.453130 7.965930 2.416037 2.415944 1.394922 1.394884 0.000000 4.878422 4.863113 2.778800 5.966775 9.843112 2.835432 4.005210 2.429922 2.165690 3.882695 3.407740 5.333324 1.086774 3.393782 2.143437 3.914918 6.182606 6.117765 7.548929 7.495861 8.122153 0.000000 2.747350 6.882361 6.690565 4.929265 8.728348 2.396005 2.824236 3.540318 3.038625 4.415897 3.189127 5.160719 4.195593 5.277198 5.187529 1.087883 5.393296 6.091155 6.481626 7.072780 7.244293 4.606704 0.000000 4.239132 8.020609 7.139842 6.518105 10.452684 2.350572 2.929061 2.830384 3.733147 5.715488 4.420281 6.682032 4.627972 6.332987 5.873909 1.092871 7.048370 7.563062 8.201218 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6.639086 3.827235 1.496664 2.541961 0.000000 4.120185 4.102520 2.765205 5.113493 8.998515 2.804125 3.956115 2.896968 1.401429 2.861754 2.449669 4.358341 0.000000 4.099910 1.801773 2.810638 3.734596 6.982330 4.715409 5.502330 5.269306 2.788229 1.421782 2.428591 2.543221 2.444402 0.000000 4.627261 2.790979 1.802785 4.697900 8.378746 4.139503 5.152699 4.284842 2.414229 2.473257 2.813998 3.846612 1.405849 1.414208 0.000000 3.607544 7.346404 6.632746 5.862355 9.965322 1.911278 2.886044 2.856593 3.048371 4.981488 3.674783 6.000524 4.005957 5.605267 5.209167 0.000000 3.660926 3.673640 6.135560 1.819138 4.083944 6.305794 6.742476 7.469298 4.709202 2.549378 3.440456 1.414509 5.258966 3.446530 4.730522 6.411726 0.000000 3.670215 3.656939 6.085787 4.109136 4.099243 6.221920 6.208430 7.398403 4.665961 2.525375 3.410416 1.417922 5.207027 3.409658 4.682534 6.936637 2.423886 0.000000 4.609367 4.622396 7.393670 2.772880 2.780886 7.567120 7.846773 8.807521 6.043904 3.851157 4.716046 2.473702 6.636682 4.721189 6.063859 7.604924 1.407712 2.829449 0.000000 4.612777 4.605744 7.351046 4.630980 2.791441 7.495043 7.383785 8.746043 6.007906 3.830809 4.690615 2.467339 6.593732 4.691093 6.024386 8.058257 2.811990 1.410331 2.463480 0.000000 4.994263 4.998295 7.904533 4.079803 1.816366 8.066991 8.105387 9.352480 6.568661 4.320873 5.200278 2.824315 7.182217 5.203136 6.586867 8.331482 2.411353 2.423383 1.408075 1.408543 0.000000 4.962738 4.987640 2.926357 6.069197 10.094748 2.826800 4.090325 2.287040 2.159796 3.958392 3.431521 5.454890 1.097199 3.453356 2.196809 4.097149 6.335368 6.274116 7.720900 7.669284 8.278526 0.000000 2.866949 7.256251 7.036318 5.344872 9.148609 2.467876 3.033054 3.764694 3.217410 4.702926 3.405973 5.491791 4.401887 5.570617 5.452237 1.097667 5.796812 6.391193 6.882211 7.395967 7.591111 4.732961 0.000000 4.472347 8.391875 7.478232 6.930164 10.921494 2.429678 3.087426 3.055546 3.972970 6.025596 4.680506 7.040691 4.856567 6.630435 6.142216 1.099177 7.471271 7.909155 8.630864 9.017699 9.320773 4.768949 1.827610 0.000000 4.122035 7.079008 6.203965 5.536607 10.132617 2.460359 3.779901 2.975029 3.142196 4.980556 3.851244 6.065729 3.816107 5.414072 4.928983 1.098425 6.356166 7.157859 7.607102 8.298271 8.472023 3.848833 1.834862 1.823998 0.000000 3.840187 3.818839 5.875145 4.973538 4.960846 5.984914 5.823804 7.084196 4.511159 2.720410 3.437373 2.171515 4.985437 3.434738 4.525455 6.974015 3.417016 1.094610 3.924058 2.169535 3.416701 5.985203 6.527254 7.887525 7.276689 0.000000 5.340396 5.358923 8.106802 2.899096 2.921192 8.287074 8.644237 9.520118 6.817875 4.728938 5.531932 3.461415 7.405035 5.537950 6.837820 8.113991 2.180526 3.921793 1.092348 3.454795 2.184619 8.466127 7.357804 9.129501 8.042024 5.016402 0.000000 5.350658 5.340125 8.046703 5.723889 2.927719 8.178266 7.897482 9.427988 6.769400 4.706641 5.500689 3.458272 7.345566 5.500314 6.784389 8.860580 3.904951 2.182118 3.451079 1.092974 2.179010 8.391765 8.197686 9.774944 9.178075 2.508584 4.355180 0.000000 0.2699399 0.1213931 0.0966960 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= 251 252 252 252 252 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 13530 NPrTT= 64717 LenC2= 10671 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 250 250 250 251 251 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3346.15717567832 -3346.13683038955 0.020345288767 -3346.63075385268 -0.493923463134 -3346.63831962973 -0.007565777049 -3346.78155889232 -0.143239262589 -3346.78787344984 -0.006314557518 -3346.78927142502 -0.001397975178 -3346.78950430199 -0.000232876977 -3346.78953519172 -0.000030889728 -3346.78953781840 -0.000002626674 -3346.78972878602 -0.000190967628 -3346.78973361243 -0.000004826408 -3346.78973222896 0.000001383471 -3346.78973386014 -0.000001631178 -3346.78973390459 -0.000000044452 -3346.78973390521 -0.000000000617 -3346.78973390549 -0.000000000286 -3346.78973390563 -0.000000000137 -3346.78973390553 0.000000000106 -3346.78973391 19 3.338883218348e+03 -1.315424898064e+04 3.852432678765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243822 IEndB= 243822 NGot= 402653184 MDV= 402500259 LenX= 402500259 LenY= 402425834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09510721e+00 2.60064610e-01 -9.57985941e-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 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.019519084 -0.029822228 -0.001270983 0.020245083 0.018968656 -0.000562996 -0.008068990 0.034273082 -0.000588136 -0.018878078 0.004465501 -0.033732112 0.041305038 -0.011005968 0.000941900 0.066577130 0.005465076 -0.086427674 0.035555117 -0.125258413 0.126823918 -0.156659462 0.092570311 0.010046814 0.029105490 0.039817541 -0.004888177 -0.006429991 -0.001104415 -0.002740529 -0.011149617 0.015916774 0.000810814 0.000441252 0.000352574 0.002019918 -0.002566394 0.000025222 -0.000868339 -0.012289112 -0.004604533 0.000414434 -0.003928756 -0.018058255 0.001474388 -0.000209172 -0.015058935 -0.043544266 0.020262448 -0.005188013 0.022202140 0.008001201 -0.002021678 0.006263764 0.009052344 -0.002614793 -0.011302763 0.003589545 -0.000702102 0.015401629 -0.029382176 0.007820108 -0.000633134 -0.006792800 -0.002255230 0.000325498 0.006708735 -0.001968466 0.000706452 -0.004933342 -0.002477936 0.001817472 -0.000618768 0.002965707 -0.004658612 -0.004219866 0.001045766 0.002080956 0.001775155 -0.000496684 -0.003758181 0.003988902 -0.001048671 0.003645805 0.156659462 0.033275334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3346.87796042952 -3346.87797043788 -0.000010008355 -3346.87796962473 0.000000813143 -3346.87797051659 -0.000000891857 -3346.87797053023 -0.000000013641 -3346.87797053541 -0.000000005183 -3346.87797053644 -0.000000001022 -3346.87797053643 0.000000000009 -3346.87797053649 -0.000000000064 -3346.87797054 9 3.336280546970e+03 -1.296556080124e+04 3.760052399585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243822 IEndB= 243822 NGot= 402653184 MDV= 402500259 LenX= 402500259 LenY= 402425834 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 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 -100.745838 -100.741703 -100.737260 -100.731068 -100.726082 -88.311274 -18.775930 -18.775229 -10.022416 -10.020154 -10.014979 -10.003021 -9.999069 -9.991042 -9.988532 -9.969273 -9.969239 -9.964228 -9.954205 -9.952661 -9.948695 -9.224680 -9.220536 -9.216101 -9.210000 -9.205053 -7.903073 -7.050826 -7.046820 -7.042446 -7.036729 -7.035917 -7.035880 -7.032642 -7.031547 -7.030981 -7.028025 -7.027236 -7.022039 -7.021551 -7.017055 -7.016577 -5.922729 -5.921146 -5.920310 -0.982985 -0.889866 -0.882113 -0.851838 -0.839810 -0.818157 -0.811334 -0.789292 -0.780359 -0.749869 -0.731675 -0.710571 -0.701016 -0.690266 -0.630444 -0.614336 -0.591788 -0.570675 -0.561044 -0.511663 -0.502647 -0.488388 -0.471109 -0.464852 -0.446826 -0.445441 -0.440597 -0.435545 -0.426574 -0.419411 -0.416685 -0.410968 -0.397717 -0.394862 -0.389826 -0.383973 -0.363974 -0.362678 -0.358539 -0.336516 -0.330725 -0.315091 -0.310752 -0.305819 -0.301394 -0.297339 -0.289749 -0.289617 -0.271949 -0.263639 -0.257860 -0.254885 -0.252486 -0.249315 -0.246230 -0.244780 -0.108671 -0.100402 -0.096324 -0.083152 -0.078446 -0.071356 -0.055264 -0.054012 -0.035496 -0.027853 -0.015144 -0.003965 0.007789 0.045832 0.055829 0.078016 0.093572 0.108318 0.120507 0.127390 0.133215 0.134724 0.135937 0.162768 0.169259 0.179359 0.191074 0.196114 0.200021 0.216309 0.226483 0.228165 0.246467 0.250199 0.256721 0.259883 0.273703 0.288591 0.297022 0.306252 0.315517 0.317182 0.326187 0.330905 0.331910 0.334651 0.342837 0.349560 0.353289 0.358285 0.362547 0.376446 0.380184 0.388737 0.390360 0.399431 0.413518 0.416975 0.433989 0.438628 0.455002 0.467013 0.478557 0.480099 0.488645 0.509911 0.520239 0.523867 0.532433 0.540796 0.548566 0.568892 0.580809 0.595631 0.606371 0.615885 0.623497 0.630791 0.651362 0.662135 0.663783 0.674293 0.679168 0.679488 0.694242 0.695834 0.717316 0.720564 0.731025 0.739974 0.747844 0.749967 0.764669 0.776037 0.790214 0.796406 0.809514 0.828551 0.856428 0.881792 0.886658 0.890692 0.905514 0.908694 0.929182 0.932333 0.959518 0.983440 0.999838 1.024296 1.027413 1.042317 1.061357 1.092200 1.115665 1.122899 1.150977 1.167439 1.187131 1.215906 1.227098 1.270027 1.323183 1.372695 1.413488 1.526894 5.047296 5.073357 5.100412 5.834688 5.836848 5.852347 5.862566 5.863658 5.866069 5.872953 5.877908 5.880494 5.887112 5.887608 5.894209 5.909270 5.930059 5.949804 7.354136 8.731225 8.755913 8.836749 8.862160 8.904247 22.186270 22.375473 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97525 1.00911 1.09651 0.92947 1.80212 1.78253 1.80233 0.22687 0.22879 0.22727 0.92051 0.66709 0.91838 0.90232 0.56803 0.94743 0.74385 1.22398 0.97517 1.00928 1.09781 0.92267 1.79254 1.79233 1.80213 0.22781 0.22779 0.22737 0.79707 0.79475 0.91501 0.72866 0.72460 0.94572 0.74385 1.22399 0.97503 1.00960 1.09673 0.92176 1.80189 1.78275 1.80244 0.22701 0.22875 0.22759 0.91686 0.67043 0.91668 0.90136 0.56445 0.96044 0.74384 1.22401 0.97488 1.00982 1.09094 0.93216 1.79943 1.80212 1.78577 0.22740 0.22756 0.22858 0.88262 0.91297 0.70786 0.88556 0.95679 0.63482 0.74384 1.22401 0.97473 1.01019 1.09110 0.92747 1.78276 1.80110 1.80351 0.22881 0.22784 0.22707 0.66961 0.89795 0.93501 0.57410 0.94597 0.96267 0.74103 1.22739 0.97757 1.00561 1.13226 0.61530 1.79680 1.79714 1.79750 0.20928 0.20881 0.20906 0.69610 0.70515 0.70641 0.43485 0.39092 0.42824 1.13290 0.85889 0.98115 1.02358 1.21002 1.03661 1.00569 0.49381 0.40037 0.37428 1.13286 0.85890 0.97906 1.01475 0.94702 1.07574 1.23867 0.36239 0.41744 0.51733 1.17442 0.81381 0.73786 0.59718 0.85904 0.87196 0.83996 -0.12195 0.02935 0.24449 1.17433 0.81380 0.75079 0.38092 0.90876 0.88812 0.80556 -0.14411 -0.35895 0.22511 1.17443 0.81376 0.73233 0.79266 0.92604 0.78478 0.83608 0.02127 0.01575 0.24308 1.17430 0.81385 0.74645 0.42378 0.88015 0.82442 0.90930 -0.12294 0.21799 -0.24296 1.17436 0.81394 0.75274 0.57827 0.97775 0.88940 0.75367 0.16724 -0.06283 0.19560 1.17446 0.81377 0.73688 0.75993 0.85332 0.85602 0.83306 -0.00142 0.04180 0.24444 1.17442 0.81390 0.73872 0.67234 0.91831 0.79539 0.84103 -0.07959 -0.02653 0.24472 1.17432 0.81423 0.73670 0.79070 0.98128 0.91765 0.78482 0.22332 0.18906 0.11481 1.17449 0.81378 0.74266 0.73528 0.90650 0.83319 0.79202 0.04888 0.23555 -0.02159 1.17441 0.81398 0.75638 0.54682 0.91048 0.76461 0.92987 0.06088 0.21028 0.13750 1.17434 0.81403 0.75145 0.52008 0.89552 0.79430 0.93816 0.02550 0.19909 0.08462 1.17437 0.81410 0.75376 0.52014 0.90493 0.78250 0.93238 0.03224 0.21165 0.09108 1.17451 0.81398 0.75155 0.65704 0.76478 0.81462 0.95229 -0.03047 0.22883 -0.02313 0.49474 0.16627 0.49936 0.22186 0.50029 0.20230 0.50070 0.22729 0.51189 0.22840 0.50609 0.20816 0.50971 0.22401 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 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H 0.028168 0.051440 0.028395 -0.027119 -0.027734 0.920570 -0.517295 -0.544173 -0.046115 0.555683 -0.340180 0.375664 -0.240153 -0.312250 -0.092716 -0.726900 -0.260751 -0.305197 -0.197092 -0.217143 -0.104017 0.338984 0.278783 0.297405 0.272003 0.259706 0.285753 0.266279 0.00000 1.00962572e+00 -1.23957835e-01 -9.58533185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5662 -0.3151 -2.4363 3.5525 -182.7396 -166.8279 -158.2866 -0.0713 17.1443 10.6237 -13.4549 2.4568 10.9981 -0.0713 17.1443 10.6237 65.1477 -49.8135 45.6626 -20.3095 -10.5399 -46.2738 9.2872 -16.5917 -13.7044 -37.1593 -10055.6632 -3451.4728 -1087.1206 86.8775 203.6783 77.6764 39.8869 88.4695 -15.0692 -2067.4723 -1622.6476 -789.0834 135.6052 98.2153 0.0788 0 -3346.8779705 5.179E-9 4.301E-5 -10.003375,1.8265459,8.1768292,-0.0530436,12.7463786,7.8984516 C01 [X(C13H7Cl5O2S1)] 1.0096257 -0.1239578 -0.9585332 @ 0.000000214 -0.000026835 0.000006247 -0.000022163 -0.000022143 -0.000002012 -0.000006200 -0.000013797 -0.000002714 -0.000012182 0.000005492 -0.000033303 0.000051406 -0.000011554 0.000004947 -0.000147469 0.000066167 0.000041480 -0.000010695 -0.000021168 0.000018176 0.000088378 -0.000043235 0.000016306 0.000133601 -0.000022506 -0.000030206 0.000105164 -0.000025036 0.000001814 -0.000071538 0.000066014 -0.000010385 -0.000059848 0.000013143 -0.000048420 -0.000083250 0.000016237 0.000002702 -0.000020578 0.000035767 0.000012394 0.000061994 -0.000007012 0.000004552 0.000002106 -0.000051348 -0.000089298 0.000005359 -0.000003063 0.000110817 -0.000030353 0.000013128 0.000009242 0.000035906 -0.000007357 -0.000068971 0.000058726 -0.000015373 -0.000013285 -0.000114955 0.000031385 0.000029949 0.000013938 0.000001149 0.000001849 0.000004295 0.000016789 0.000010500 0.000022030 -0.000006358 0.000003144 -0.000005073 0.000010480 0.000014917 0.000006593 -0.000002167 -0.000001865 -0.000001984 0.000002446 0.000015080 -0.000003421 0.000000756 -0.000003657 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000177889 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7Cl5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.4678999999999 0 1 AuxInfo=1/0/N:16,20,18,19,13,21,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1444.inp" -scrdir="/scratch/" chk=000177889-Freq.chk nprocshared=4 mem=3GB #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 000177889 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 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000049 0.035948 0.008553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.447630e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2522.3499740473 272 604 272 101 101 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 28 28 28 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 0 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556698 0.000000 6.429822 3.250243 0.000000 4.106077 4.133284 5.982589 0.000000 6.580559 6.587119 9.627706 5.539447 0.000000 3.432666 6.515957 5.533978 6.154744 9.792097 0.000000 3.377565 7.252855 6.623800 6.952693 9.728866 1.626277 0.000000 4.990029 6.989598 5.210671 7.156409 11.126885 1.636738 2.837703 0.000000 2.803590 4.589993 4.068337 4.674863 8.361013 1.933717 2.924701 2.813345 0.000000 2.787646 2.779363 4.140413 3.128266 6.137238 4.276875 4.828225 5.247105 2.450253 0.000000 1.813360 4.088418 4.616626 3.724111 6.979202 2.964420 3.494767 4.153373 1.402362 1.419390 0.000000 3.082340 3.076695 5.349057 2.802643 4.640671 5.503098 5.815368 6.639086 3.827235 1.496663 2.541961 0.000000 4.120185 4.102520 2.765205 5.113493 8.998514 2.804125 3.956115 2.896968 1.401428 2.861754 2.449669 4.358341 0.000000 4.099909 1.801774 2.810637 3.734597 6.982330 4.715409 5.502329 5.269306 2.788228 1.421782 2.428591 2.543220 2.444401 0.000000 4.627261 2.790980 1.802784 4.697901 8.378746 4.139502 5.152698 4.284841 2.414228 2.473257 2.813999 3.846612 1.405849 1.414208 0.000000 3.607544 7.346404 6.632746 5.862356 9.965322 1.911278 2.886044 2.856593 3.048371 4.981489 3.674782 6.000523 4.005956 5.605267 5.209167 0.000000 3.660925 3.673640 6.135559 1.819138 4.083944 6.305794 6.742476 7.469298 4.709202 2.549377 3.440455 1.414509 5.258965 3.446529 4.730522 6.411726 0.000000 3.670215 3.656938 6.085786 4.109136 4.099242 6.221920 6.208431 7.398404 4.665961 2.525374 3.410416 1.417922 5.207026 3.409658 4.682534 6.936637 2.423885 0.000000 4.609367 4.622396 7.393669 2.772880 2.780885 7.567120 7.846773 8.807521 6.043904 3.851156 4.716046 2.473702 6.636682 4.721189 6.063859 7.604924 1.407713 2.829448 0.000000 4.612776 4.605744 7.351045 4.630980 2.791440 7.495043 7.383784 8.746043 6.007905 3.830808 4.690615 2.467339 6.593731 4.691093 6.024386 8.058257 2.811990 1.410330 2.463480 0.000000 4.994263 4.998296 7.904533 4.079803 1.816365 8.066991 8.105388 9.352481 6.568662 4.320873 5.200278 2.824315 7.182217 5.203136 6.586867 8.331483 2.411353 2.423384 1.408075 1.408544 0.000000 4.962738 4.987640 2.926357 6.069197 10.094748 2.826800 4.090325 2.287040 2.159796 3.958392 3.431522 5.454890 1.097200 3.453355 2.196809 4.097149 6.335368 6.274116 7.720901 7.669284 8.278526 0.000000 2.866950 7.256251 7.036318 5.344872 9.148609 2.467877 3.033055 3.764695 3.217411 4.702927 3.405973 5.491791 4.401886 5.570616 5.452237 1.097667 5.796812 6.391193 6.882211 7.395967 7.591111 4.732961 0.000000 4.472347 8.391874 7.478232 6.930164 10.921493 2.429678 3.087427 3.055546 3.972970 6.025596 4.680506 7.040691 4.856567 6.630435 6.142215 1.099176 7.471270 7.909155 8.630864 9.017698 9.320773 4.768949 1.827610 0.000000 4.122035 7.079007 6.203965 5.536608 10.132617 2.460359 3.779902 2.975028 3.142196 4.980556 3.851244 6.065729 3.816106 5.414072 4.928982 1.098426 6.356166 7.157860 7.607103 8.298271 8.472023 3.848833 1.834863 1.823998 0.000000 3.840187 3.818839 5.875144 4.973538 4.960846 5.984915 5.823804 7.084196 4.511159 2.720410 3.437373 2.171516 4.985437 3.434738 4.525455 6.974015 3.417016 1.094610 3.924058 2.169535 3.416702 5.985204 6.527254 7.887525 7.276689 0.000000 5.340395 5.358922 8.106802 2.899096 2.921191 8.287075 8.644237 9.520118 6.817875 4.728937 5.531932 3.461415 7.405035 5.537950 6.837820 8.113991 2.180526 3.921793 1.092348 3.454794 2.184618 8.466127 7.357804 9.129501 8.042024 5.016402 0.000000 5.350658 5.340125 8.046702 5.723889 2.927719 8.178266 7.897482 9.427988 6.769401 4.706641 5.500688 3.458273 7.345566 5.500314 6.784389 8.860580 3.904951 2.182118 3.451079 1.092975 2.179011 8.391765 8.197686 9.774944 9.178075 2.508584 4.355180 0.000000 C13H7Cl5O2S 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 0 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2699399 0.1213931 0.0966960 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= 13530 NPrTT= 64717 LenC2= 10671 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 250 250 250 251 251 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3346.24101284458 -3344.79321803253 1.447794812043 -3345.79404668391 -1.000828651378 -3346.61835489431 -0.824308210398 -3346.81331867600 -0.194963781685 -3346.81476754632 -0.001448870327 -3346.83344154038 -0.018673994062 -3346.87653015120 -0.043088610819 -3346.87733411308 -0.000803961877 -3346.87769736103 -0.000363247953 -3346.87774193933 -0.000044578299 -3346.87774538548 -0.000003446148 -3346.87797291874 -0.000227533259 -3346.87797565881 -0.000002740075 -3346.87797263748 0.000003021338 -3346.87797594531 -0.000003307832 -3346.87797613101 -0.000000185697 -3346.87797614099 -0.000000009982 -3346.87797614176 -0.000000000769 -3346.87797614178 -0.000000000025 -3346.87797614186 -0.000000000074 -3346.87797614185 0.000000000004 -3346.87797614 22 3.336280533699e+03 -1.296556096140e+04 3.760052477510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244258 IEndB= 244258 NGot= 402653184 MDV= 402499823 LenX= 402499823 LenY= 402425398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.99D-14 1.15D-09 XBig12= 5.72D+02 7.48D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.99D-14 1.15D-09 XBig12= 1.78D+02 2.51D+00. 84 vectors produced by pass 2 Test12= 1.99D-14 1.15D-09 XBig12= 9.14D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 1.99D-14 1.15D-09 XBig12= 2.55D-03 4.57D-03. 82 vectors produced by pass 4 Test12= 1.99D-14 1.15D-09 XBig12= 1.22D-06 1.03D-04. 31 vectors produced by pass 5 Test12= 1.99D-14 1.15D-09 XBig12= 1.68D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.99D-14 1.15D-09 XBig12= 4.06D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 452 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.187 8.471 221.342 14.236 1.123 159.941 528.231 53.043 446.028 30.265 29.232 335.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336S 2017-09-14T10:39:34.000+02:00 -100.74584 -100.74170 -100.73726 -100.73107 -100.72608 -88.31127 -18.77593 -18.77523 -10.02242 -10.02015 -10.01498 -10.00302 -9.99907 -9.99104 -9.98853 -9.96927 -9.96924 -9.96423 -9.95421 -9.95267 -9.94870 -9.22468 -9.22053 -9.21610 -9.21000 -9.20505 -7.90307 -7.05083 -7.04682 -7.04244 -7.03673 -7.03592 -7.03588 -7.03264 -7.03154 -7.03098 -7.02802 -7.02723 -7.02204 -7.02156 -7.01706 -7.01658 -5.92273 -5.92115 -5.92031 -0.98298 -0.88987 -0.88211 -0.85184 -0.83981 -0.81816 -0.81133 -0.78929 -0.78036 -0.74987 -0.73168 -0.71057 -0.70102 -0.69027 -0.63044 -0.61434 -0.59179 -0.57067 -0.56105 -0.51166 -0.50265 -0.48839 -0.47111 -0.46485 -0.44683 -0.44544 -0.44060 -0.43555 -0.42657 -0.41941 -0.41668 -0.41097 -0.39772 -0.39486 -0.38983 -0.38397 -0.36398 -0.36268 -0.35854 -0.33652 -0.33072 -0.31509 -0.31075 -0.30582 -0.30139 -0.29734 -0.28975 -0.28962 -0.27195 -0.26364 -0.25786 -0.25488 -0.25249 -0.24931 -0.24623 -0.24478 -0.10867 -0.10040 -0.09632 -0.08315 -0.07845 -0.07136 -0.05527 -0.05401 -0.03550 -0.02785 -0.01514 -0.00396 0.00779 0.04583 0.05583 0.07802 0.09357 0.10832 0.12051 0.12739 0.13322 0.13472 0.13593 0.16276 0.16926 0.17936 0.19108 0.19611 0.20002 0.21631 0.22648 0.22817 0.24644 0.25019 0.25671 0.25988 0.27371 0.28860 0.29702 0.30625 0.31550 0.31718 0.32619 0.33090 0.33191 0.33465 0.34283 0.34956 0.35328 0.35829 0.36256 0.37644 0.38019 0.38873 0.39035 0.39943 0.41352 0.41697 0.43399 0.43863 0.45499 0.46700 0.47856 0.48009 0.48865 0.50992 0.52024 0.52387 0.53244 0.54080 0.54856 0.56889 0.58081 0.59563 0.60638 0.61588 0.62350 0.63079 0.65137 0.66214 0.66379 0.67430 0.67918 0.67949 0.69424 0.69584 0.71732 0.72057 0.73102 0.73998 0.74784 0.74997 0.76467 0.77605 0.79022 0.79641 0.80952 0.82855 0.85643 0.88180 0.88666 0.89070 0.90552 0.90870 0.92918 0.93233 0.95952 0.98344 0.99982 1.02429 1.02741 1.04231 1.06136 1.09220 1.11567 1.12289 1.15097 1.16745 1.18713 1.21590 1.22711 1.27002 1.32319 1.37269 1.41348 1.52689 5.04730 5.07336 5.10042 5.83469 5.83685 5.85234 5.86257 5.86366 5.86607 5.87295 5.87791 5.88050 5.88712 5.88761 5.89421 5.90927 5.93006 5.94981 7.35414 8.73123 8.75592 8.83675 8.86216 8.90426 22.18627 22.37547 22.49211 22.49496 22.50540 22.53833 22.56714 22.62612 22.63482 22.64491 22.64544 22.74456 22.75993 41.40185 41.43571 191.60166 217.62855 217.65238 217.74881 217.77078 217.82153 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 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H 0.028196 0.051454 0.028412 -0.027108 -0.027741 0.920547 -0.517290 -0.544166 -0.046085 0.555718 -0.340319 0.375592 -0.240127 -0.312217 -0.092733 -0.726890 -0.260757 -0.305136 -0.197106 -0.217150 -0.103988 0.338973 0.278780 0.297405 0.271999 0.259698 0.285752 0.266288 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 18 19 20 21 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.028196 0.051454 0.028412 -0.027108 -0.027741 0.920547 -0.517290 -0.544166 -0.046085 0.555718 -0.340319 0.375592 0.098846 -0.312217 -0.092733 0.121294 -0.260757 -0.045438 0.088646 0.049138 -0.103988 0.00000 -1.01867857e+00 -1.24490228e-01 9.48945765e-01 2.96187145e+02 8.47102246e+00 2.21342034e+02 1.42364547e+01 1.12275374e+00 1.59940532e+02 -3.1824 -0.0024 -0.0018 -0.0006 2.4096 2.8106 13.7583 31.0648 32.3291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7286 31.0398 32.3277 51.3039 55.9988 94.2354 105.4137 117.2610 129.1704 141.3583 152.7226 165.6901 169.7936 190.6138 197.7066 205.8887 215.8069 253.4361 275.4813 291.4813 312.7364 313.1727 336.5896 368.6294 369.6848 378.2721 418.2175 431.2243 440.2309 514.0307 522.0057 545.6514 573.1912 595.5317 608.0583 620.8943 652.6057 714.2949 730.8875 778.6408 783.1629 798.7089 810.2176 824.0472 868.9334 895.7531 928.5293 956.0837 977.5709 992.3384 1016.2615 1040.8857 1082.5058 1104.8802 1141.6246 1146.3013 1220.5657 1252.2963 1304.9074 1338.0346 1345.7942 1363.1348 1371.8554 1385.3637 1409.2871 1421.3090 1468.4089 1538.7668 1562.7710 1568.3520 1597.1428 3031.5704 3130.7934 3154.0897 3179.9858 3182.4425 3185.4267 3189.7732 11.6947 12.3964 17.4602 6.6641 18.0813 18.3445 8.0116 4.7376 8.7391 1.1501 14.8009 6.6436 8.0219 18.7231 8.3480 14.1471 10.5246 5.9438 10.7067 7.5947 21.1773 10.5052 7.3881 9.3575 10.2109 9.9731 6.3612 10.4057 3.5099 8.1557 7.9580 7.1210 6.7549 5.7819 6.0816 10.3673 7.5584 7.9856 4.7454 8.7304 9.3801 11.5007 8.1963 1.4353 1.4171 3.1785 1.3642 1.3568 1.5809 4.0680 1.8558 4.1307 2.7313 5.4515 1.4138 1.5748 3.6985 1.4618 1.1369 8.0002 4.6516 3.9021 4.7026 4.6875 1.0543 1.0536 3.3333 8.1816 8.3847 10.7193 7.8119 1.0245 1.0919 1.0901 1.1071 1.0957 1.0945 1.1083 0.0013 0.0070 0.0108 0.0103 0.0334 0.0960 0.0525 0.0384 0.0859 0.0135 0.2034 0.1075 0.1363 0.4008 0.1923 0.3533 0.2888 0.2249 0.4787 0.3802 1.2203 0.6070 0.4932 0.7492 0.8222 0.8408 0.6555 1.1401 0.4008 1.2697 1.2776 1.2492 1.3076 1.2082 1.3248 2.3548 1.8966 2.4006 1.4936 3.1186 3.3897 4.3227 3.1701 0.5742 0.6304 1.5026 0.6930 0.7307 0.8901 2.3602 1.1293 2.6368 1.8857 3.9210 1.0856 1.2192 3.2464 1.3507 1.1406 8.4389 4.9637 4.2719 5.2144 5.3006 1.2337 1.2540 4.2347 11.4138 12.0650 15.5348 11.7407 5.5475 6.3056 6.3895 6.5963 6.5381 6.5432 6.6439 0.5389 2.1203 0.1272 3.1287 1.0271 0.5120 0.3304 3.9382 2.3535 0.9123 0.3512 0.0357 0.7357 0.9257 0.8329 1.0924 0.8834 0.7792 0.6832 1.0385 0.7267 15.9304 1.9933 9.5493 7.7039 80.2873 8.8079 17.4302 7.4069 4.2189 9.5471 11.5824 13.0810 9.6610 27.9160 15.4917 2.7362 39.5979 8.7866 10.1786 31.8529 69.7438 66.0976 22.1918 18.3951 26.7058 15.5595 0.2034 52.5335 38.5458 38.9684 48.1952 47.0230 54.9616 7.1694 7.4451 29.4176 6.7558 6.5405 45.1249 8.9091 50.1898 56.4496 70.6252 9.6290 13.7536 52.6897 14.4249 27.4908 15.2852 49.1232 0.3049 40.4634 2.0378 0.0608 0.2452 1.7311 0.6598 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.02 -0.03 -0.05 0.00 -0.04 0.09 0.00 -0.03 0.14 -0.12 0.41 0.01 0.02 -0.08 -0.02 0.01 -0.02 -0.09 -0.01 0.03 -0.12 0.01 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