Gaussian 09 GINC-KIMIK2028 CBGUSER 000103458 EM64L-G09RevD.01 29-Jul-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 171.58099999999996 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31949.inp" -scrdir="/scratch/" chk=000103458.chk nprocshared=4 mem=7GB #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 000103458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 5 6 6 7 7 7 9 10 10 10 8 6 9 8 9 6 7 8 11 12 13 14 15 16 10 17 18 19 1.7418 1.821 1.7607 1.2283 1.2251 1.5338 1.529 1.5282 1.0973 1.0959 1.0957 1.0958 1.0955 1.095 1.5024 1.0935 1.0935 1.0943 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 6 6 6 6 7 7 8 2 2 2 5 5 12 5 5 5 14 14 15 1 1 3 2 2 4 9 9 9 17 17 18 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 7 8 11 8 11 11 5 12 13 12 13 13 14 15 16 15 16 16 3 5 5 4 10 10 17 18 19 18 19 19 99.9994 110.3484 111.6364 109.0292 108.0263 107.7274 109.9928 111.943 108.1885 108.6417 110.4126 109.5312 108.0222 111.5676 110.7869 110.7924 107.5128 108.0465 107.9853 125.3368 112.5255 122.1242 123.7121 113.243 123.0448 110.3127 110.3222 109.2393 110.2981 108.3135 108.2986 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 9 9 9 6 6 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 7 7 11 11 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 12 13 4 10 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 1 3 1 3 1 3 17 18 19 17 18 19 -177.122 60.9966 -56.0379 -0.0833 -179.9959 178.8753 -60.5276 58.307 -60.9805 59.6166 178.4512 60.7475 -178.6554 -59.8208 59.5792 179.3248 -60.8457 -62.7137 57.032 176.8614 178.5028 -61.7516 58.0779 122.2705 -58.9985 -116.2308 62.5002 1.1008 179.8318 61.1756 -60.9348 -179.8733 -118.7377 119.1519 0.2134 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 94 114 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3417 LenP2D= 11142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.18D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00324 0.00363 0.00459 0.00874 0.02044 0.03550 0.04198 0.04429 0.04846 0.05160 0.05419 0.05542 0.05791 0.06082 0.07305 0.07352 0.11183 0.11297 0.14187 0.15378 0.15888 0.16018 0.16087 0.16183 0.16317 0.16879 0.18555 0.20454 0.21507 0.23977 0.24847 0.25079 0.25952 0.27141 0.28877 0.29582 0.30408 0.31165 0.32610 0.33834 0.34164 0.34184 0.34273 0.34281 0.34344 0.34403 0.34456 0.35049 0.85461 0.91413 RFO step: Lambda=-4.34318159D-08. 1 2 3 0.00180024 0.00000377 0.00000000 0.00000366 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63191 3.57200 3.53336 2.31130 2.36294 2.91355 2.94603 2.87438 2.08597 2.08165 2.08249 2.08724 2.08324 2.08533 2.86367 2.08860 2.08667 2.08068 1.70636 1.93285 1.93862 1.91683 1.90462 1.88295 1.88653 1.97424 1.84101 1.85726 1.95770 1.90378 1.92679 1.94076 1.93189 1.90090 1.89785 1.89789 1.89368 2.08731 1.93276 2.26262 2.13056 1.96598 2.18662 1.91996 1.93077 1.91520 1.87569 1.90641 1.91532 -1.38849 2.74877 0.70156 0.01056 -3.12533 2.97402 -1.22935 0.91085 -1.18983 0.88998 3.03018 0.89613 2.97595 -1.16704 1.02298 3.13452 -1.06814 -1.11627 0.99528 3.07580 3.12121 -1.05043 1.03009 2.83465 -0.34158 -1.31276 1.79420 0.73068 -2.44555 1.14553 -0.92408 -3.03985 -1.99014 2.22344 0.10767 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00018 0.00020 -0.00037 0.00000 0.00007 -0.00010 0.00005 -0.00004 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00009 -0.00002 0.00000 0.00005 0.00019 -0.00009 -0.00012 -0.00003 -0.00005 -0.00015 0.00009 -0.00001 0.00013 0.00000 -0.00007 -0.00005 0.00002 0.00003 0.00008 -0.00003 -0.00008 0.00011 0.00006 0.00006 -0.00012 -0.00001 0.00014 -0.00007 -0.00004 -0.00006 0.00003 0.00068 0.00062 0.00057 0.00012 0.00017 0.00005 0.00003 0.00025 0.00027 0.00025 0.00047 0.00015 0.00013 0.00035 -0.00033 -0.00036 -0.00034 -0.00044 -0.00046 -0.00044 -0.00035 -0.00037 -0.00035 0.00072 0.00092 0.00082 0.00101 0.00075 0.00094 0.00122 0.00118 0.00110 0.00128 0.00124 0.00115 0.00014 0.00010 -0.00023 -0.00005 0.00002 0.00003 -0.00007 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00008 -0.00005 0.00008 -0.00009 -0.00004 0.00004 0.00005 -0.00005 0.00002 -0.00006 0.00007 -0.00005 0.00006 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00004 0.00002 -0.00011 0.00009 0.00005 0.00007 -0.00012 -0.00016 0.00014 0.00000 0.00006 -0.00013 0.00009 0.00000 -0.00007 -0.00012 0.00018 0.00037 -0.00040 -0.00035 -0.00026 -0.00042 -0.00038 -0.00028 -0.00036 -0.00032 -0.00023 0.00006 0.00006 0.00005 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00017 -0.00017 -0.00020 -0.00020 -0.00014 -0.00014 0.00297 0.00291 0.00270 0.00316 0.00311 0.00290 0.00032 0.00030 -0.00060 -0.00005 0.00010 -0.00007 -0.00002 -0.00007 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00008 0.00008 -0.00004 0.00015 -0.00005 -0.00007 -0.00007 -0.00003 -0.00021 0.00016 -0.00005 0.00019 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00019 0.00021 0.00011 0.00013 -0.00024 -0.00017 0.00029 -0.00007 0.00002 -0.00020 0.00012 0.00069 0.00055 0.00044 0.00031 0.00055 -0.00035 -0.00032 -0.00001 -0.00015 -0.00013 0.00019 -0.00022 -0.00019 0.00012 -0.00028 -0.00030 -0.00028 -0.00043 -0.00045 -0.00044 -0.00040 -0.00043 -0.00041 0.00055 0.00075 0.00061 0.00081 0.00060 0.00080 0.00419 0.00409 0.00380 0.00444 0.00434 0.00405 3.63223 3.57230 3.53275 2.31125 2.36303 2.91347 2.94601 2.87431 2.08600 2.08163 2.08247 2.08724 2.08323 2.08531 2.86369 2.08863 2.08664 2.08068 1.70635 1.93277 1.93870 1.91679 1.90476 1.88290 1.88646 1.97416 1.84098 1.85705 1.95787 1.90373 1.92698 1.94076 1.93187 1.90088 1.89784 1.89791 1.89372 2.08730 1.93257 2.26282 2.13067 1.96611 2.18638 1.91979 1.93105 1.91513 1.87571 1.90621 1.91544 -1.38780 2.74932 0.70201 0.01086 -3.12478 2.97368 -1.22967 0.91085 -1.18999 0.88985 3.03037 0.89592 2.97575 -1.16691 1.02270 3.13422 -1.06843 -1.11670 0.99482 3.07536 3.12080 -1.05086 1.02968 2.83520 -0.34083 -1.31214 1.79501 0.73128 -2.44475 1.14972 -0.91999 -3.03605 -1.98570 2.22778 0.11172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000011 0.008793 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.861252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 5 5 5 6 6 7 7 7 9 10 10 10 8 6 9 8 9 6 7 8 11 12 13 14 15 16 10 17 18 19 1.9219 1.8902 1.8698 1.2231 1.2504 1.5418 1.559 1.5211 1.1038 1.1016 1.102 1.1045 1.1024 1.1035 1.5154 1.1052 1.1042 1.101 -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 6 6 6 6 7 7 8 2 2 2 5 5 12 5 5 5 14 14 15 1 1 3 2 2 4 9 9 9 17 17 18 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 7 8 11 8 11 11 5 12 13 12 13 13 14 15 16 15 16 16 3 5 5 4 10 10 17 18 19 18 19 19 97.7671 110.7442 111.0746 109.8261 109.1264 107.8848 108.0905 113.1154 105.482 106.4132 112.1681 109.0787 110.3967 111.1975 110.689 108.9136 108.7387 108.741 108.5001 119.5942 110.739 129.6384 122.0722 112.6426 125.2843 110.0057 110.6249 109.7327 107.4693 109.229 109.7399 -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 9 9 9 6 6 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 7 7 11 11 2 2 2 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 6 6 6 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 5 12 13 4 10 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 1 3 1 3 1 3 17 18 19 17 18 -79.5545 157.4931 40.1967 0.6049 -179.068 170.3989 -70.4364 52.1881 -68.1724 50.9923 173.6168 51.3445 170.5093 -66.8663 58.6122 179.5949 -61.2001 -63.9576 57.0251 176.2302 178.8319 -60.1854 59.0196 162.4132 -19.5713 -75.2154 102.8 41.8649 -140.1197 65.6339 -52.9458 -174.1705 -114.0265 127.3938 -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 0 171.58099999999996 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.929573 0.000000 2.649074 3.733605 0.000000 6.346974 2.644852 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97470 1.01019 1.09552 0.90141 1.79810 1.79254 1.79764 0.22757 0.22769 0.22712 0.86489 0.79758 0.86440 0.87742 0.71695 0.82368 0.74103 1.22736 0.97732 1.00822 1.07831 0.83893 1.79210 1.79804 1.80748 0.21105 0.21048 0.20937 0.62820 0.70167 0.81638 0.32601 0.53555 0.85104 1.13256 0.85908 0.98552 0.84240 1.06017 1.22689 1.08057 0.35475 0.39016 0.17299 1.13250 0.85918 0.97676 0.84923 1.29626 1.08801 1.00319 0.39746 0.21770 0.34430 1.17429 0.81410 0.72713 0.55479 0.85511 0.86629 0.91812 0.01921 0.03697 0.15748 1.17425 0.81417 0.72078 0.78061 0.85255 0.85691 0.97421 0.07832 0.12823 0.30409 1.17420 0.81431 0.72625 0.69515 0.91449 0.86695 0.94597 0.19567 0.13689 0.22217 1.17469 0.81377 0.80068 0.48894 0.74478 0.83163 0.88070 0.17322 0.10430 0.05897 1.17458 0.81400 0.80074 0.41477 0.90490 0.88107 0.72363 0.09449 0.04562 0.19788 1.17416 0.81428 0.72855 0.69886 0.89874 0.91708 0.94196 0.16510 0.18518 0.19807 0.51493 0.21369 0.50756 0.18997 0.50918 0.19597 0.51041 0.24593 0.51277 0.25122 0.51255 0.25668 0.50667 0.24149 0.50707 0.24439 0.50701 0.23404 0.3863 -0.5090 -2.4018 2.4853 -72.1355 -74.5904 -76.4992 12.2995 2.6229 1.5498 2.2729 -0.1820 -2.0908 12.2995 2.6229 1.5498 45.6875 -44.2786 20.3949 3.7328 4.2371 -6.1987 16.7344 -17.1285 6.6949 4.5971 -2304.2892 -680.5254 -257.1006 145.5289 -30.0643 51.0455 30.2298 -18.4199 21.2592 -531.2050 -454.2668 -149.9457 13.0399 -10.7563 18.5341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.860317 0.000000 2.740715 3.499780 0.000000 5.441326 2.746356 5.290546 0.000000 2.842146 2.870236 2.486599 3.294632 0.000000 4.222084 1.890221 2.925483 2.905380 1.541783 0.000000 3.377312 4.264844 3.402841 4.173199 1.558973 2.551505 0.000000 1.921925 3.348925 1.223087 4.515201 1.521056 2.525322 2.509568 0.000000 5.458677 1.869773 4.936526 1.250413 3.470293 2.832716 4.682222 4.382589 0.000000 6.482515 2.823842 6.014627 2.459471 4.867574 4.247170 6.156132 5.569153 1.515387 0.000000 2.827812 2.985226 3.239765 2.710209 1.103846 2.179454 2.169296 2.138882 3.021892 4.333650 0.000000 4.617605 2.428580 2.717606 3.945185 2.207309 1.101563 2.910033 2.739409 3.759229 5.074625 3.105804 0.000000 4.997630 2.442239 3.989469 2.474299 2.168467 1.102008 2.715030 3.469074 2.753444 4.224725 2.548550 1.809425 0.000000 3.911600 4.631485 3.346710 4.958972 2.212601 2.804451 1.104522 2.803883 5.353832 6.838997 3.099188 2.729232 3.032130 0.000000 2.923903 5.065027 3.738322 4.827970 2.204551 3.512703 1.102402 2.739065 5.380837 6.790009 2.514406 3.898756 3.742701 1.793764 0.000000 4.284081 4.492135 4.371062 3.799339 2.182521 2.789912 1.103508 3.461417 4.551543 6.043737 2.480397 3.296140 2.497449 1.794688 1.790260 0.000000 7.310274 3.067115 6.482971 3.134640 5.499664 4.605545 6.769132 6.194617 2.159614 1.105238 5.131684 5.272728 4.529229 7.330730 7.512817 6.632449 0.000000 6.195183 2.963609 5.799724 3.207837 5.022798 4.574147 6.443282 5.435994 2.166690 1.104220 4.473773 5.350997 4.795846 7.128210 6.981998 6.501442 1.781455 0.000000 6.992106 3.795614 6.859218 2.611810 5.454288 4.983487 6.616022 6.274414 2.152996 1.101047 4.762122 5.901923 4.804875 7.398603 7.173842 6.374133 1.798729 1.803574 0.000000 1.4643146 0.4872546 0.4825047 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= 129 129 129 129 129 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3433 LenP2D= 11213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1241.59378804327 -1241.00742423060 0.586363812678 -1241.61013014839 -0.602705917790 -1241.94431299369 -0.334182845306 -1241.94301763491 0.001295358786 -1241.92120831142 0.021809323482 -1241.95110264206 -0.029894330636 -1241.95303626004 -0.001933617978 -1241.95308684749 -0.000050587456 -1241.95323013060 -0.000143283105 -1241.95323004713 0.000000083470 -1241.95323010962 -0.000000062493 -1241.95323027532 -0.000000165702 -1241.95323030738 -0.000000032055 -1241.95323030793 -0.000000000551 -1241.95323030794 -0.000000000012 -1241.95323030796 -0.000000000019 -1241.95323030796 0.000000000001 -1241.95323031 18 1.238527130683e+03 -4.333701883968e+03 1.154536517094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51998571e-01 -2.00269602e-01 -9.44936077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021364915 0.040834390 -0.021191578 -0.020842120 0.034713994 -0.014689609 -0.005306260 0.007645970 0.012507013 0.004711024 -0.044906171 0.012583862 0.003273239 0.002072259 -0.007002232 -0.010564939 -0.017266948 0.006771612 -0.004643399 -0.007459317 0.003064220 0.024975949 -0.041652055 0.013151643 0.021221490 0.019982000 -0.001265555 0.006309801 0.000299651 0.000880696 0.000272663 0.004254907 -0.003461751 0.000187415 -0.001857968 0.004131243 0.001949445 -0.003488091 -0.002085783 0.000834198 -0.000849956 0.005498560 -0.005683891 0.000159963 -0.002217434 0.002480222 -0.003724637 -0.004108430 -0.001305912 0.007818070 0.001269515 -0.000192640 0.006178331 -0.005259911 0.003688631 -0.002754390 0.001423918 0.044906171 0.014035407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.97430765148 -1241.97439661360 -0.000088962118 -1241.97439618045 0.000000433154 -1241.97439735108 -0.000001170635 -1241.97443124785 -0.000033896770 -1241.97443085103 0.000000396819 -1241.97443143963 -0.000000588599 -1241.97443151118 -0.000000071551 -1241.97443157485 -0.000000063670 -1241.97443157532 -0.000000000470 -1241.97443157534 -0.000000000023 -1241.97443157538 -0.000000000032 -1241.97443157539 -0.000000000018 -1241.97443158 13 1.237781443716e+03 -4.314856668076e+03 1.145702220430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.697683 -88.109753 -18.819223 -18.790096 -10.056475 -10.028052 -9.958129 -9.951917 -9.924624 -9.917365 -9.176407 -7.711104 -7.000673 -6.990167 -6.988419 -5.733605 -5.728732 -5.721904 -1.024399 -0.987707 -0.784429 -0.752764 -0.724187 -0.689971 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0.11812 0.15288 -0.31150 -0.39721 -0.52092 -0.09264 0.02611 0.02380 0.00544 0.00276 0.02871 -0.00123 -0.00020 -0.00066 0.02675 0.00147 0.01330 0.00498 0.00336 0.00827 0.00366 -0.00220 -0.00035 0.00236 0.00510 0.00041 0.00000 0.00010 -0.00004 0.00037 0.00007 0.00035 -0.00008 0.00030 0.00337 0.00010 0.00005 0.00153 0.00003 0.00000 0.00000 0.00239 0.00068 0.00010 0.00077 -0.00818 -0.00156 -0.00045 0.00163 0.00826 -0.00920 0.01243 0.02823 -0.05001 0.00771 -0.02441 -0.00581 0.00624 -0.05001 0.05420 0.01622 -0.05638 0.08343 0.00720 -0.11643 -0.03879 -0.03752 -0.03926 -0.00039 -0.00638 -0.00627 -0.03415 0.01392 -0.01170 0.03570 -0.02290 0.26000 0.29955 -0.22249 -0.24873 -0.40390 0.14071 -0.48984 -0.83587 1.55801 -0.10818 -0.26474 -0.57929 0.76305 0.47182 0.23851 -0.26117 -0.58366 0.53689 0.37238 0.50913 -0.08363 0.10657 0.00496 -0.15228 0.15737 0.28710 0.06937 0.23121 -0.06330 -0.01738 -0.07678 -0.20119 -0.32390 -0.01438 -0.22819 -0.84747 -0.18077 -0.33306 -0.08298 0.28693 -0.49533 0.22459 -0.27168 0.26962 0.00628 -0.23786 -0.19251 0.10158 -0.03840 -0.94150 -1.16642 -0.13826 -0.07699 -0.05429 0.02905 -0.29314 2.27656 -0.38087 -0.22162 0.05640 0.23392 0.18309 0.47656 0.21790 -0.21281 -0.10046 -0.02568 0.00372 -0.22015 0.00043 -0.00123 0.00476 -0.09974 -0.00154 -0.06494 -0.02619 -0.01148 -0.11606 -0.05806 0.01204 0.00821 -0.03129 -0.02090 -0.00060 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22399 0.97474 1.01112 1.08748 0.92124 1.79780 1.79915 1.78991 0.22835 0.22810 0.22875 0.85238 0.87126 0.75353 0.91559 0.93717 0.73451 0.74109 1.22728 0.97857 1.00748 1.08158 0.86714 1.79451 1.79952 1.80050 0.21149 0.21088 0.21057 0.64857 0.71099 0.72410 0.49701 0.63866 0.66844 1.13259 0.85904 0.99036 0.84193 1.11853 1.13465 1.10658 0.35090 0.33216 0.21978 1.13256 0.85913 0.97890 0.86398 1.22274 1.05385 1.08734 0.39901 0.26788 0.31968 1.17435 0.81410 0.73348 0.53587 0.85841 0.84050 0.92253 0.03202 0.02173 0.14134 1.17435 0.81417 0.71785 0.81065 0.85641 0.86086 0.92183 0.17454 0.18998 0.19378 1.17425 0.81433 0.72539 0.70759 0.91098 0.85570 0.93753 0.18920 0.13909 0.21251 1.17490 0.81369 0.80216 0.52744 0.75546 0.79835 0.81028 0.14063 0.12994 0.05969 1.17477 0.81399 0.79861 0.45403 0.84100 0.80859 0.77554 0.11531 0.08525 0.13402 1.17419 0.81432 0.72760 0.71240 0.87890 0.91238 0.94806 0.13723 0.18128 0.22201 0.50569 0.18666 0.50635 0.20903 0.50351 0.20205 0.50855 0.26716 0.50663 0.24458 0.50819 0.25130 0.50094 0.24368 0.50199 0.24472 0.50382 0.23888 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C H H H H H H H H H -0.098923 0.181619 -0.086529 -0.185094 -0.074321 -0.714420 -0.666568 -0.012527 -0.001104 -0.708380 0.307648 0.284618 0.294445 0.224284 0.248781 0.240510 0.255376 0.253287 0.257300 0.00000 9.90281344e-01 -6.92134419e-01 1.21781109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5170 -1.7592 0.3095 3.0865 -72.3950 -74.6886 -78.2430 12.7044 0.4296 -3.5310 2.7139 0.4203 -3.1341 12.7044 0.4296 -3.5310 93.2316 -36.4374 27.5957 16.4592 -10.4614 11.0672 13.7576 -14.7165 9.4940 -6.1276 -2094.0819 -551.2502 -511.6896 120.4805 -128.7219 45.8762 11.7734 -124.9084 5.8470 -471.0182 -465.6497 -183.3794 -8.4059 -35.7571 25.3220 0 -1241.9744316 4.055E-9 1.926E-5 2.0176862,0.3124642,-2.3301504,9.4454458,0.3194,-2.6252368 C01 [X(C6H9Cl1O2S1)] 0.9902813 -0.6921344 0.1217811 @ 0.000004068 -0.000007789 -0.000029410 0.000022830 0.000017865 -0.000050290 -0.000000597 0.000007584 -0.000025924 0.000022900 -0.000033331 0.000006504 -0.000036993 -0.000013108 -0.000028676 -0.000002958 -0.000010747 0.000027450 0.000035581 0.000037347 0.000018343 -0.000008339 -0.000002517 0.000038677 -0.000034424 0.000019557 0.000044768 -0.000012819 0.000029329 -0.000020819 0.000011936 0.000002365 0.000001257 -0.000003372 0.000002899 -0.000001747 -0.000003014 0.000004148 -0.000004185 -0.000007271 -0.000001337 0.000008670 -0.000003252 -0.000011771 0.000000548 -0.000003949 -0.000010781 0.000008087 0.000012818 -0.000021145 -0.000002072 0.000006201 -0.000003627 0.000013277 0.000000654 -0.000004941 -0.000004461 171.58099999999996 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103458 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.58099999999996 0 1 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-399.inp" -scrdir="/scratch/" chk=000103458-Freq.chk nprocshared=4 mem=7GB #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 000103458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000051 0.114811 0.027213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.3986493735 134 300 134 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.860317 0.000000 2.740715 3.499779 0.000000 5.441326 2.746355 5.290545 0.000000 2.842147 2.870235 2.486599 3.294631 0.000000 4.222084 1.890220 2.925482 2.905380 1.541782 0.000000 3.377311 4.264843 3.402841 4.173198 1.558973 2.551505 0.000000 1.921925 3.348925 1.223086 4.515200 1.521056 2.525322 2.509568 0.000000 5.458677 1.869772 4.936525 1.250413 3.470292 2.832715 4.682221 4.382589 0.000000 6.482515 2.823842 6.014626 2.459472 4.867574 4.247170 6.156132 5.569153 1.515387 0.000000 2.827811 2.985225 3.239764 2.710209 1.103846 2.179454 2.169296 2.138881 3.021892 4.333651 0.000000 4.617604 2.428579 2.717605 3.945184 2.207308 1.101563 2.910034 2.739409 3.759228 5.074624 3.105804 0.000000 4.997630 2.442239 3.989468 2.474299 2.168466 1.102009 2.715030 3.469074 2.753444 4.224725 2.548550 1.809425 0.000000 3.911600 4.631484 3.346709 4.958972 2.212600 2.804451 1.104522 2.803882 5.353831 6.838997 3.099188 2.729232 3.032129 0.000000 2.923902 5.065027 3.738321 4.827970 2.204552 3.512703 1.102403 2.739065 5.380837 6.790009 2.514406 3.898756 3.742701 1.793764 0.000000 4.284081 4.492134 4.371061 3.799339 2.182520 2.789912 1.103507 3.461417 4.551542 6.043737 2.480397 3.296140 2.497448 1.794688 1.790261 0.000000 7.310274 3.067116 6.482971 3.134641 5.499663 4.605545 6.769132 6.194617 2.159615 1.105238 5.131685 5.272728 4.529230 7.330730 7.512817 6.632449 0.000000 6.195183 2.963609 5.799724 3.207837 5.022798 4.574147 6.443281 5.435994 2.166690 1.104220 4.473773 5.350997 4.795846 7.128210 6.981998 6.501441 1.781455 0.000000 6.992106 3.795614 6.859217 2.611810 5.454287 4.983486 6.616021 6.274414 2.152996 1.101048 4.762122 5.901922 4.804875 7.398603 7.173841 6.374132 1.798729 1.803574 0.000000 C6H9ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:7,10,6,5,9,8,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClSO1O1CCCC3C3CHHHHHHHHH/rB:;;;;s2s5;s5;s1s3s5;s2s4;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.4643150 0.4872546 0.4825047 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= 3741 NPrTT= 18001 LenC2= 3433 LenP2D= 11213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1241.65956100651 -1241.12578800723 0.533772999279 -1241.66582288162 -0.540034874391 -1241.96265699584 -0.296834114217 -1241.96452323141 -0.001866235566 -1241.97292474719 -0.008401515784 -1241.97361623441 -0.000691487216 -1241.97438670451 -0.000770470103 -1241.97441193556 -0.000025231056 -1241.97441992082 -0.000007985251 -1241.97439817840 0.000021742413 -1241.97439832942 -0.000000151021 -1241.97439829847 0.000000030950 -1241.97439837101 -0.000000072534 -1241.97439838424 -0.000000013233 -1241.97439838475 -0.000000000507 -1241.97439838478 -0.000000000034 -1241.97439838477 0.000000000011 -1241.97439838476 0.000000000008 -1241.97439838 19 1.237781643508e+03 -4.314857205322e+03 1.145702514055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.82D-15 1.67D-09 XBig12= 2.01D+02 5.38D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.82D-15 1.67D-09 XBig12= 8.38D+01 1.79D+00. 57 vectors produced by pass 2 Test12= 6.82D-15 1.67D-09 XBig12= 2.54D-01 6.45D-02. 57 vectors produced by pass 3 Test12= 6.82D-15 1.67D-09 XBig12= 1.06D-04 1.40D-03. 39 vectors produced by pass 4 Test12= 6.82D-15 1.67D-09 XBig12= 1.40D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.67D-09 XBig12= 1.87D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 6.82D-15 1.67D-09 XBig12= 5.42D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.470 5.314 85.640 1.064 -2.387 95.241 158.784 0.854 153.252 1.610 -26.616 230.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.100S 2017-07-29T20:15:40.000+02:00 -100.69767 -88.10975 -18.81921 -18.79010 -10.05646 -10.02806 -9.95813 -9.95191 -9.92462 -9.91737 -9.17640 -7.71110 -7.00066 -6.99016 -6.98841 -5.73360 -5.72873 -5.72190 -1.02439 -0.98771 -0.78442 -0.75276 -0.72419 -0.68997 -0.62322 -0.59727 -0.50456 -0.48960 -0.46266 -0.43829 -0.42940 -0.41809 -0.40906 -0.40703 -0.39373 -0.38177 -0.37009 -0.35990 -0.34901 -0.34140 -0.33332 -0.31033 -0.27626 -0.27291 -0.26148 -0.23688 -0.23510 -0.09602 -0.08028 -0.04086 -0.02113 0.01153 0.07878 0.09412 0.09560 0.10488 0.12951 0.13693 0.14210 0.14735 0.15641 0.16442 0.16836 0.17602 0.18896 0.20323 0.23241 0.23741 0.24565 0.25331 0.27229 0.29811 0.30726 0.31919 0.33933 0.34389 0.36203 0.37308 0.38228 0.40309 0.43524 0.44890 0.47688 0.49592 0.52846 0.54443 0.58797 0.60486 0.62617 0.63756 0.65271 0.67575 0.70252 0.71649 0.73085 0.74906 0.76174 0.79580 0.79822 0.86329 0.87608 0.91123 0.93474 0.99364 1.03129 1.04201 1.06545 1.08617 1.09172 1.12278 1.14994 1.20213 1.24984 1.31343 1.58557 1.61826 5.12082 5.12402 5.21246 5.88389 5.90391 5.91891 7.40007 8.72482 22.35699 22.36253 22.52004 22.59113 22.59549 22.61979 41.46657 41.48714 191.64529 217.60804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C H H H H H H H H H -0.098952 0.181688 -0.086572 -0.185081 -0.074343 -0.714351 -0.666616 -0.012433 -0.001218 -0.708350 0.307653 0.284592 0.294433 0.224279 0.248799 0.240514 0.255376 0.253282 0.257299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O O C C C C C C -0.098952 0.181688 -0.086572 -0.185081 0.233310 -0.135326 0.046976 -0.012433 -0.001218 0.057606 0.00000 -1.02836366e+00 6.42932314e-01 -6.23444191e-02 1.09470441e+02 5.31449508e+00 8.56399636e+01 1.06357721e+00 -2.38675627e+00 9.52412621e+01 -58.3347 -17.6065 -5.9100 -0.0035 -0.0025 -0.0025 3.8959 31.6490 40.5914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.3258 31.5855 40.4507 55.1222 83.5754 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