Gaussian 09 GINC-KIMIK2065 CBGUSER 000051012 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.44339999999988 0 1 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9693.inp" -scrdir="/scratch/" chk=000051012.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 000051012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 6 6 6 7 8 8 9 9 10 10 13 13 7 11 13 12 13 12 7 8 12 9 10 14 11 15 11 16 17 18 1.7272 1.7208 1.7732 1.3667 1.4302 1.236 1.3949 1.3949 1.458 1.3947 1.3947 1.0872 1.3949 1.088 1.3949 1.087 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 2 2 9 4 4 5 3 3 3 4 4 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 12 12 6 9 9 10 14 14 11 15 15 11 16 16 9 10 10 5 6 6 4 17 18 17 18 18 116.701 120.0013 121.9502 118.0485 121.429 118.5756 119.9955 119.9979 120.9353 119.0663 120.0082 120.1119 119.8798 120.0065 119.2014 120.792 120.0315 119.9779 119.9905 124.283 111.3723 124.3446 108.6939 108.2519 108.3021 110.3836 110.2493 110.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 6 3 17 18 1 9 1 9 10 14 10 14 4 5 4 5 11 15 11 15 11 16 11 16 2 10 2 10 2 9 2 9 0.0005 179.9083 178.5395 59.9552 -62.8939 179.9951 0.0037 0.0378 -179.9536 -0.0064 179.7402 179.9525 -0.3009 120.0897 -60.0026 -59.8684 120.0393 -179.992 0.0293 -0.0004 -179.9791 0.0059 179.9327 -179.7455 0.1813 -179.9182 -0.0002 0.0605 179.9786 179.9155 -0.0026 -0.0101 -179.9282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 5050 NPrTT= 24595 LenC2= 4361 LenP2D= 14173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00579 0.01699 0.01963 0.02038 0.02152 0.02157 0.02161 0.02163 0.02171 0.02215 0.03046 0.06688 0.08558 0.10397 0.13505 0.15357 0.15716 0.16024 0.16140 0.17570 0.18770 0.22451 0.22513 0.23381 0.24573 0.24994 0.25026 0.27370 0.28390 0.31226 0.33147 0.33570 0.34461 0.35051 0.35143 0.35277 0.35513 0.38900 0.41093 0.44222 0.45229 0.46059 0.47056 0.47244 0.51723 0.62161 0.92500 RFO step: Lambda=-3.87202344D-07. 1 2 3 0.00211097 0.00000264 0.00000000 0.00000213 0.00000010 0.00000010 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 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 3.42115 3.42541 3.57572 2.72076 2.71389 2.35026 2.69143 2.69362 2.80951 2.66411 2.65574 2.06348 2.65880 2.06456 2.66363 2.06486 2.06996 2.07658 2.02815 2.05284 2.14737 2.08280 2.14260 2.02072 2.11968 2.12817 2.05971 2.09528 2.07205 2.09924 2.11189 2.06574 2.11034 2.10711 2.07228 2.08305 2.12785 2.12175 1.91794 2.24348 1.93182 1.85247 1.84247 1.87040 1.95598 2.00820 -0.12085 3.02713 -1.59649 2.67406 0.45522 3.11749 -0.00272 -0.04459 3.11839 0.00822 -3.14051 -3.11367 0.02078 2.88448 -0.25015 -0.27793 2.87062 -3.12593 0.01413 -0.00430 3.13576 -0.00642 3.13348 -3.14073 -0.00084 -3.13756 0.00629 0.00557 -3.13376 -3.14035 -0.00104 0.00293 -3.14093 0.00000 0.00003 -0.00025 -0.00014 0.00018 0.00007 0.00005 0.00006 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00009 -0.00008 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00002 0.00004 0.00004 -0.00006 -0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00019 -0.00008 -0.00078 -0.00038 0.00036 0.00007 -0.00008 -0.00001 -0.00005 -0.00004 0.00004 -0.00003 0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00008 -0.00021 0.00005 -0.00010 0.00005 -0.00011 0.00009 0.00002 -0.00006 0.00005 0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00014 -0.00018 0.00012 0.00042 0.00001 -0.00019 -0.00013 -0.00017 0.00069 0.00050 0.00077 0.00032 0.00077 -0.00068 -0.00021 -0.00078 -0.00030 0.00032 0.00009 0.00041 0.00019 -0.00141 -0.00162 -0.00151 -0.00172 0.00045 0.00047 0.00000 0.00003 -0.00021 -0.00020 0.00001 0.00003 0.00021 0.00011 0.00019 0.00008 -0.00011 -0.00001 -0.00012 -0.00002 -0.00002 0.00004 -0.00086 -0.00033 0.00047 0.00015 0.00013 0.00014 0.00001 0.00010 -0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00019 0.00010 0.00009 0.00042 -0.00039 -0.00002 0.00017 -0.00010 -0.00007 0.00011 -0.00005 -0.00006 -0.00002 -0.00004 0.00006 0.00002 0.00003 -0.00005 -0.00015 0.00034 -0.00019 0.00004 0.00029 0.00037 -0.00045 -0.00034 0.00014 -0.00044 -0.00060 -0.00009 -0.00020 0.00018 0.00052 -0.00001 0.00071 0.00018 -0.00033 -0.00011 -0.00052 -0.00030 0.00440 0.00422 0.00459 0.00441 -0.00028 -0.00035 0.00023 0.00015 0.00045 0.00039 0.00022 0.00017 -0.00022 -0.00011 -0.00015 -0.00003 -0.00011 -0.00022 -0.00005 -0.00017 -0.00022 -0.00004 -0.00164 -0.00071 0.00083 0.00023 0.00006 0.00014 -0.00005 0.00006 -0.00001 -0.00005 0.00000 -0.00002 -0.00007 -0.00001 0.00000 -0.00006 -0.00023 -0.00014 0.00001 0.00014 0.00031 -0.00030 0.00000 0.00011 -0.00005 -0.00006 0.00008 0.00001 -0.00009 0.00000 -0.00005 0.00005 0.00001 0.00004 -0.00005 -0.00011 0.00048 -0.00037 0.00016 0.00071 0.00037 -0.00064 -0.00047 -0.00003 0.00025 -0.00011 0.00069 0.00012 0.00096 -0.00016 -0.00022 -0.00006 -0.00012 -0.00002 -0.00002 -0.00011 -0.00011 0.00298 0.00259 0.00308 0.00269 0.00017 0.00012 0.00023 0.00018 0.00023 0.00019 0.00024 0.00019 0.00000 0.00000 0.00004 0.00005 -0.00022 -0.00023 -0.00018 -0.00019 3.42093 3.42537 3.57409 2.72005 2.71472 2.35049 2.69149 2.69376 2.80947 2.66418 2.65573 2.06342 2.65881 2.06454 2.66356 2.06484 2.06997 2.07652 2.02791 2.05270 2.14738 2.08293 2.14290 2.02042 2.11968 2.12828 2.05966 2.09522 2.07213 2.09925 2.11180 2.06574 2.11029 2.10715 2.07228 2.08310 2.12780 2.12164 1.91842 2.24311 1.93198 1.85318 1.84284 1.86976 1.95551 2.00817 -0.12061 3.02702 -1.59581 2.67418 0.45618 3.11733 -0.00294 -0.04465 3.11827 0.00820 -3.14053 -3.11379 0.02067 2.88747 -0.24756 -0.27485 2.87331 -3.12576 0.01426 -0.00408 3.13594 -0.00618 3.13367 -3.14049 -0.00064 -3.13757 0.00629 0.00562 -3.13371 -3.14057 -0.00126 0.00276 -3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000046 0.009203 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.160166e-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 3 4 4 5 6 6 6 7 8 8 9 9 10 10 13 13 7 11 13 12 13 12 7 8 12 9 10 14 11 15 11 16 17 18 1.8104 1.8126 1.8922 1.4398 1.4361 1.2437 1.4242 1.4254 1.4867 1.4098 1.4054 1.0919 1.407 1.0925 1.4095 1.0927 1.0954 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 12 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 2 2 9 4 4 5 3 3 3 4 4 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 12 12 6 9 9 10 14 14 11 15 15 11 16 16 9 10 10 5 6 6 4 17 18 17 18 18 116.2043 117.6189 123.0354 119.3354 122.7617 115.7789 121.4489 121.9353 118.0128 120.0506 118.7195 120.2779 121.0026 118.3582 120.9135 120.7282 118.7327 119.3502 121.917 121.5671 109.8899 128.5419 110.6853 106.1385 105.5656 107.1658 112.0695 115.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 13 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 6 3 17 18 1 9 1 9 10 14 10 14 4 5 4 5 11 15 11 15 11 16 11 16 2 10 2 10 2 9 2 -6.9244 173.4415 -91.4724 153.2124 26.0823 178.619 -0.1559 -2.5548 178.6703 0.4708 -179.9381 -178.4004 1.1906 165.2687 -14.3327 -15.9243 164.4743 -179.1025 0.8098 -0.2466 179.6657 -0.3676 179.535 -179.9505 -0.0479 -179.769 0.3605 0.3194 -179.551 -179.929 -0.0594 0.1682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.44339999999988 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.380580 0.000000 6.301294 8.843004 0.000000 4.028746 6.574664 2.610571 0.000000 3.192027 6.754415 4.461171 2.301903 0.000000 2.727928 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97471 1.00925 1.09352 0.92149 1.80191 1.78552 1.80113 0.22677 0.22819 0.22724 0.91953 0.71009 0.90505 0.89793 0.57939 0.91257 0.74382 1.22404 0.97446 1.00978 1.09054 0.92284 1.78425 1.80243 1.80210 0.22816 0.22688 0.22738 0.69554 0.92472 0.91515 0.54201 0.92077 0.94454 0.74383 1.22403 0.97402 1.01159 1.09051 0.90965 1.79779 1.79387 1.79658 0.22748 0.22791 0.22774 0.86268 0.81221 0.84615 0.86167 0.75380 0.81201 1.13234 0.85929 0.95279 0.85993 1.00356 1.21622 1.23052 0.13098 0.39445 0.41687 1.13253 0.85914 0.97839 0.85552 1.29307 1.05405 1.03367 0.40202 0.27908 0.31227 1.17420 0.81385 0.75691 0.35130 0.90154 0.92009 0.84367 -0.11683 -0.24580 0.10779 1.17434 0.81382 0.74386 0.70513 0.94094 0.81672 0.84531 0.12927 -0.01032 0.21576 1.17436 0.81399 0.75731 0.53419 0.93175 0.90631 0.79007 0.11271 0.08694 0.22400 1.17431 0.81402 0.75095 0.49139 0.91233 0.91207 0.81854 0.04644 0.06027 0.20531 1.17434 0.81407 0.75336 0.49667 0.91091 0.92673 0.80000 -0.01054 0.15735 0.18452 1.17437 0.81399 0.75628 0.59767 0.81191 0.94203 0.84627 -0.04851 0.04582 0.20811 1.17450 0.81382 0.80414 0.23385 0.91240 0.79855 0.78395 0.06907 0.13371 0.14546 1.17436 0.81421 0.75310 0.73478 0.71694 0.92779 0.95774 0.06813 0.13787 0.16201 0.51532 0.22319 0.51027 0.20850 0.51432 0.22107 0.51099 0.19928 0.51189 0.20284 0.2405 -1.2301 0.4255 1.3236 -93.2497 -95.4394 -97.5429 -0.7146 -2.4053 -7.5253 2.1609 -0.0288 -2.1322 -0.7146 -2.4053 -7.5253 -20.1233 -13.0546 40.0796 14.1138 19.5171 23.1055 1.6798 -5.6755 13.3438 6.8337 -4469.8347 -1091.5030 -340.9299 -105.1993 -116.8025 -77.7581 -14.4474 -51.9455 4.7866 -929.7197 -804.4975 -243.2301 -35.3197 -3.4123 -8.7410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.492053 0.000000 6.518922 8.839189 0.000000 4.623729 6.730998 2.750026 0.000000 2.998271 6.986656 3.692646 2.344037 0.000000 2.845457 4.641649 4.658477 2.395782 2.461994 0.000000 1.810393 4.089251 5.904062 3.736891 3.057993 1.424244 0.000000 4.141241 4.089991 4.869439 2.701214 3.685286 1.425404 2.437730 0.000000 2.735871 2.778007 7.040854 4.851222 4.457249 2.472075 1.409789 2.821232 0.000000 4.637791 2.788749 6.186419 4.098439 4.911896 2.475085 2.829913 1.405360 2.462389 0.000000 4.056848 1.812650 7.137201 4.970557 5.196500 2.829024 2.423502 2.417356 1.406979 1.409534 0.000000 3.226850 6.127533 3.525482 1.439764 1.243705 1.486731 2.558817 2.513686 3.849645 3.819184 4.314954 0.000000 5.540801 8.155090 1.892191 1.436130 2.738228 3.721439 4.973808 4.111418 6.187742 5.509763 6.386774 2.441610 0.000000 5.007677 4.957377 4.227061 2.283460 3.912203 2.164755 3.421583 1.091944 3.913093 2.168940 3.413180 2.687334 3.576966 0.000000 2.832532 2.915181 7.993250 5.839376 5.156406 3.459656 2.175830 3.913733 1.092517 3.452516 2.180982 4.732136 7.130854 5.005590 0.000000 5.730005 2.927299 6.629227 4.715049 5.844314 3.465866 3.922566 2.178711 3.450408 1.092675 2.180520 4.691783 6.073398 2.513533 4.353031 0.000000 6.394053 8.641762 2.435668 2.047166 3.723673 4.427770 5.727545 4.594147 6.862427 5.938564 6.928715 3.303742 1.095378 3.901513 7.837473 6.371064 0.000000 5.251024 8.611199 2.429784 2.110905 2.340623 4.006575 5.055271 4.714451 6.383341 6.112542 6.806254 2.552804 1.098881 4.381151 7.224941 6.803143 1.851250 0.000000 0.8865666 0.2527508 0.2041790 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= 156 156 156 156 156 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5050 NPrTT= 24595 LenC2= 4335 LenP2D= 14036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 155 155 155 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1837.37714901344 -1837.32048053461 0.056668478835 -1837.49981856902 -0.179338034409 -1837.42750318004 0.072315388979 -1837.60812092697 -0.180617746935 -1837.61983592632 -0.011714999348 -1837.62160947324 -0.001773546919 -1837.62172906140 -0.000119588164 -1837.62174728636 -0.000018224962 -1837.62175544662 -0.000008160252 -1837.62175493990 0.000000506720 -1837.62175561150 -0.000000671604 -1837.62175583562 -0.000000224120 -1837.62175585515 -0.000000019534 -1837.62175585543 -0.000000000281 -1837.62175585548 -0.000000000046 -1837.62175585548 0.000000000004 -1837.62175585548 0.000000000001 -1837.62175586 18 1.832633013774e+03 -6.392412788832e+03 1.700102599845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46230918e-02 -4.83940057e-01 1.67403863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.011957200 0.035652380 -0.011466627 0.040887660 -0.009460452 -0.006365504 -0.012898444 -0.021186509 -0.017898607 0.005613238 -0.020054760 -0.014099121 -0.015713647 0.017452050 0.013370216 -0.003702977 -0.005697824 -0.002432618 0.014251980 -0.019998374 0.007558111 0.005604531 -0.008867741 0.000015881 0.009995607 0.008801760 -0.005440327 0.001330363 -0.014792501 0.006639987 -0.029194935 0.006401208 0.004424075 0.006025434 0.009575714 0.004788549 -0.009434343 0.018450070 0.016107062 -0.004430503 -0.001916235 0.000312367 0.002051695 0.003161351 -0.001857739 0.003414944 -0.003886443 0.000797152 -0.000497250 0.004912260 0.000698983 -0.001346152 0.001454046 0.004848161 0.040887660 0.012775204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1837.64614525786 -1837.64618438617 -0.000039128306 -1837.64618316167 0.000001224491 -1837.64618486735 -0.000001705680 -1837.64618495745 -0.000000090100 -1837.64618499860 -0.000000041150 -1837.64618500065 -0.000000002045 -1837.64618500076 -0.000000000111 -1837.64618500073 0.000000000026 -1837.64618500076 -0.000000000022 -1837.64618500 10 1.831673208528e+03 -6.358556079316e+03 1.683914588669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -100.730995 -100.725588 -100.698503 -18.837400 -18.793055 -10.062025 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-0.15215 -0.08829 -0.14628 -0.37236 -0.52948 1.66878 0.16034 -0.39237 -0.42157 -0.33766 0.19632 -0.63634 0.70682 0.27912 -0.02395 -0.00604 -0.16298 0.02190 0.08091 -0.25201 0.03823 0.14360 -0.11307 -0.03254 0.14174 0.18304 0.14295 -0.17303 0.09783 -0.09366 0.12585 -0.11873 -0.11004 -0.15043 0.04770 0.32806 0.10219 -0.08586 -0.15406 -0.00083 0.07208 0.06405 0.12643 0.40614 -0.07821 0.11746 -0.48436 0.13011 1.03763 -1.05633 -0.13313 -0.20912 0.25847 -0.89492 0.30472 0.35663 -0.15536 -0.11567 0.69288 -2.26423 0.71986 0.39316 0.18094 -0.11621 0.28321 0.04047 -0.12391 0.12197 0.13907 -0.00964 -0.01637 0.00261 0.00951 -0.05074 0.05222 0.14993 0.06498 -0.00605 -0.02800 0.00375 0.00246 0.00645 -0.02505 -0.18802 0.02821 0.02622 -0.01664 0.02107 -0.01379 0.03585 -0.00765 -0.00387 0.00067 0.00058 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97506 1.00948 1.09834 0.92034 1.80382 1.78132 1.80194 0.22671 0.22893 0.22761 0.94270 0.65140 0.91027 0.93328 0.54584 0.95359 0.74384 1.22400 0.97477 1.01013 1.09223 0.92762 1.78302 1.80212 1.80218 0.22870 0.22713 0.22775 0.67397 0.91790 0.91170 0.57334 0.93120 0.96619 0.74384 1.22402 0.97412 1.01234 1.08603 0.92109 1.80059 1.80056 1.78600 0.22801 0.22792 0.22899 0.88981 0.89103 0.70616 0.95729 0.92904 0.63303 1.13242 0.85926 0.95264 0.88999 1.00090 1.17532 1.23861 0.17321 0.37253 0.46082 1.13256 0.85909 0.98152 0.85778 1.26461 1.08740 1.01567 0.38606 0.25813 0.35176 1.17429 0.81394 0.75051 0.44580 0.88238 0.91261 0.82871 -0.10504 -0.28955 0.22575 1.17450 0.81383 0.74438 0.73244 0.94109 0.78141 0.80506 0.08867 -0.05090 0.24327 1.17441 0.81398 0.75889 0.56599 0.94727 0.92438 0.72869 0.07206 0.09117 0.21440 1.17435 0.81405 0.75294 0.51061 0.91996 0.92074 0.78680 0.05753 0.04875 0.21120 1.17436 0.81410 0.75324 0.51910 0.90394 0.94454 0.77539 -0.03513 0.13675 0.22641 1.17453 0.81397 0.75699 0.63343 0.77957 0.94229 0.80458 -0.04115 -0.02081 0.24453 1.17463 0.81383 0.80431 0.24895 0.89493 0.80303 0.74366 0.04664 0.10054 0.15089 1.17453 0.81411 0.75381 0.74666 0.72490 1.00577 0.79847 0.08856 0.21191 0.13631 0.50829 0.20168 0.50573 0.20515 0.50957 0.22205 0.51080 0.20775 0.50342 0.20078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C C C H H H H H 0.021531 -0.017785 -0.039866 -0.255705 -0.194584 0.360612 -0.273752 -0.291233 -0.196915 -0.212718 -0.087926 0.218601 -0.455036 0.290022 0.289123 0.268380 0.281449 0.295802 0.00000 3.73593402e-01 -6.76929011e-01 -8.57383978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9496 -1.7206 -2.1793 2.9345 -95.4120 -95.6834 -98.5870 2.1061 8.7004 0.1963 1.1488 0.8774 -2.0262 2.1061 8.7004 0.1963 -38.8337 -42.5406 -78.7161 9.3274 5.8351 -59.3691 -5.3912 -7.6168 -31.8009 -2.9054 -4499.3255 -1237.7974 -322.5219 -39.0665 415.8871 -53.7216 11.9608 277.9508 6.3654 -962.5010 -834.9892 -274.3848 27.8871 104.5391 -13.7063 0 -1837.646185 3.092E-9 9.196E-5 0.8540768,0.652362,-1.5064388,1.5658097,6.4685622,0.145932 C01 [X(C8H5Cl3O2)] 0.3735934 -0.676929 -0.857384 @ 0.000047085 0.000009664 -0.000014287 0.000028627 -0.000010239 0.000015057 0.000069406 0.000099780 -0.000220979 0.000224475 0.000121529 -0.000019396 -0.000031523 0.000067760 0.000004369 -0.000074488 0.000054762 0.000015661 -0.000056918 0.000020570 -0.000011321 0.000059605 -0.000049232 -0.000001743 0.000033025 0.000009939 0.000003735 0.000015815 0.000001100 0.000008752 -0.000036480 -0.000005316 0.000013705 -0.000024984 -0.000225248 -0.000089829 -0.000341640 -0.000109843 0.000318643 0.000001399 0.000008590 0.000014366 0.000000279 -0.000008272 -0.000005660 -0.000007733 -0.000000143 0.000013320 0.000050026 -0.000010254 -0.000017319 0.000044025 0.000024852 -0.000027074 234.44339999999988 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000051012 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.44339999999988 0 1 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10131.inp" -scrdir="/scratch/" chk=000051012-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 000051012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000351 0.000095 0.056691 0.016866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.395030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.3220485036 164 368 164 60 60 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.492053 0.000000 6.518922 8.839189 0.000000 4.623730 6.730999 2.750026 0.000000 2.998271 6.986656 3.692646 2.344038 0.000000 2.845458 4.641649 4.658476 2.395782 2.461993 0.000000 1.810394 4.089251 5.904062 3.736891 3.057993 1.424244 0.000000 4.141241 4.089991 4.869440 2.701214 3.685287 1.425404 2.437730 0.000000 2.735871 2.778007 7.040854 4.851222 4.457250 2.472076 1.409788 2.821232 0.000000 4.637791 2.788749 6.186419 4.098440 4.911897 2.475085 2.829913 1.405360 2.462389 0.000000 4.056848 1.812650 7.137201 4.970557 5.196500 2.829024 2.423502 2.417356 1.406979 1.409534 0.000000 3.226851 6.127532 3.525482 1.439764 1.243706 1.486730 2.558817 2.513686 3.849645 3.819184 4.314953 0.000000 5.540801 8.155090 1.892191 1.436130 2.738229 3.721438 4.973807 4.111418 6.187742 5.509764 6.386773 2.441610 0.000000 5.007678 4.957377 4.227060 2.283459 3.912203 2.164754 3.421583 1.091944 3.913094 2.168941 3.413180 2.687333 3.576965 0.000000 2.832532 2.915181 7.993250 5.839377 5.156406 3.459656 2.175830 3.913733 1.092517 3.452516 2.180982 4.732136 7.130854 5.005590 0.000000 5.730005 2.927299 6.629227 4.715048 5.844314 3.465866 3.922565 2.178710 3.450409 1.092674 2.180520 4.691782 6.073397 2.513533 4.353031 0.000000 6.394054 8.641763 2.435668 2.047166 3.723673 4.427770 5.727545 4.594147 6.862428 5.938565 6.928715 3.303742 1.095379 3.901512 7.837473 6.371064 0.000000 5.251025 8.611199 2.429784 2.110905 2.340623 4.006574 5.055271 4.714451 6.383341 6.112542 6.806253 2.552804 1.098881 4.381151 7.224941 6.803142 1.851250 0.000000 C8H5Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:10,8,9,13,11,6,7,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s7;s8;s2s9s10;s4s5s6;s3s4;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.8865665 0.2527508 0.2041790 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= 5050 NPrTT= 24595 LenC2= 4335 LenP2D= 14036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1837.42579663431 -1837.34500189564 0.080794738668 -1837.53295664903 -0.187954753394 -1837.53607090606 -0.003114257026 -1837.64286514689 -0.106794240830 -1837.64509873796 -0.002233591071 -1837.64591686155 -0.000818123586 -1837.64597560508 -0.000058743533 -1837.64597927394 -0.000003668860 -1837.64615355560 -0.000174281664 -1837.64615334864 0.000000206962 -1837.64615339812 -0.000000049477 -1837.64615382349 -0.000000425367 -1837.64615387626 -0.000000052771 -1837.64615387715 -0.000000000895 -1837.64615387727 -0.000000000117 -1837.64615387728 -0.000000000013 -1837.64615387727 0.000000000014 -1837.64615388 18 1.831673295304e+03 -6.358556212264e+03 1.683914714579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 402653184 MDV= 311014464 LenX= 311014464 LenY= 310987127 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= 13530 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788889. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.09D-14 1.75D-09 XBig12= 3.89D+02 1.20D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.09D-14 1.75D-09 XBig12= 9.44D+01 1.94D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 8.51D-01 1.49D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 1.61D-03 4.21D-03. 52 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 4.58D-07 6.32D-05. 12 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 3.45D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 7.95D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.586 10.031 131.167 1.829 -2.150 61.079 318.693 33.906 282.699 2.583 -13.045 100.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.800S 2017-05-16T07:55:08.000+02:00 -100.73099 -100.72560 -100.69849 -18.83739 -18.79305 -10.06202 -10.02045 -10.00778 -10.00463 -9.96980 -9.95576 -9.95368 -9.95062 -9.20996 -9.20452 -9.17722 -7.03585 -7.03076 -7.02209 -7.02139 -7.01676 -7.01543 -7.00308 -6.98962 -6.98885 -1.04001 -0.96848 -0.85375 -0.81722 -0.78462 -0.77107 -0.72633 -0.70711 -0.65619 -0.59969 -0.58343 -0.54239 -0.51456 -0.47003 -0.46256 -0.45175 -0.43777 -0.42675 -0.41699 -0.41493 -0.39769 -0.37522 -0.37241 -0.36233 -0.33941 -0.33502 -0.30477 -0.29760 -0.29264 -0.28972 -0.27155 -0.26233 -0.25944 -0.25201 -0.25082 -0.12045 -0.08105 -0.05424 -0.04621 -0.02297 -0.01685 0.03919 0.06776 0.09334 0.09957 0.11557 0.12849 0.13385 0.14627 0.16996 0.17860 0.20597 0.21523 0.22516 0.23948 0.24756 0.25528 0.26985 0.28845 0.29555 0.30334 0.31671 0.32089 0.33087 0.34901 0.35926 0.36828 0.37305 0.37498 0.38570 0.40669 0.41067 0.42084 0.44810 0.47875 0.49265 0.49652 0.52639 0.57821 0.58269 0.58945 0.61229 0.62783 0.64169 0.65506 0.66206 0.68435 0.68930 0.70843 0.71663 0.73807 0.73966 0.76937 0.79317 0.81988 0.83347 0.85504 0.88237 0.91829 0.92644 0.94315 0.96347 0.99497 1.02547 1.06454 1.08617 1.12742 1.14002 1.19442 1.21612 1.27813 1.40414 1.62461 1.69596 5.84577 5.86004 5.87705 5.88096 5.88330 5.89114 5.89425 5.90921 5.91711 8.62845 8.76098 8.84674 22.20616 22.44417 22.44942 22.52669 22.53496 22.62648 22.65607 22.73466 41.46740 41.51985 217.49912 217.65782 217.75868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C C C H H H H H 0.021581 -0.017759 -0.039827 -0.255660 -0.194567 0.360657 -0.273837 -0.291244 -0.196923 -0.212710 -0.087970 0.218567 -0.455156 0.290024 0.289126 0.268386 0.281476 0.295836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O C C C C C C C C 0.021581 -0.017759 -0.039827 -0.255660 -0.194567 0.360657 -0.273837 -0.001219 0.092204 0.055675 -0.087970 0.218567 0.122156 0.00000 -4.62274910e-01 -6.75104844e-01 8.14414741e-01 1.85585620e+02 1.00313724e+01 1.31166793e+02 1.82853355e+00 -2.14964094e+00 6.10793219e+01 -7.2833 0.0026 0.0031 0.0036 6.2727 7.7463 22.2533 37.9763 63.1408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1586 37.9380 63.1320 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