Gaussian 09 GINC-KIMIK2070 CBGUSER 000149267 EM64L-G09RevD.01 30-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 226.48759999999993 0 1 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6665.inp" -scrdir="/scratch/" chk=000149267.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 000149267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 32 16 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 7 8 9 11 11 11 7 8 10 6 10 9 7 9 8 10 11 12 13 14 1.7175 1.7182 1.7176 1.7124 1.7125 1.2609 1.3775 1.4285 1.4249 1.3775 1.5381 1.0925 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 7 1 1 6 2 2 7 5 5 6 3 3 4 9 9 9 12 12 13 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 7 9 9 6 8 8 7 10 10 6 11 11 4 8 8 12 13 14 13 14 14 91.798 112.0447 118.3591 129.5962 124.0488 123.8918 112.0591 123.5681 124.3764 112.0554 122.4583 116.4388 121.1029 119.0845 128.8726 112.0428 109.2663 110.1653 109.1966 109.797 109.9436 108.458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 4 4 9 9 4 4 7 7 1 1 6 6 2 2 7 7 5 5 5 6 6 6 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 10 10 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 9 3 8 1 8 1 8 5 11 5 11 2 10 2 10 3 4 3 4 12 13 14 12 13 14 0.0052 -179.9587 179.9919 -0.0124 179.7759 0.0031 -0.2653 179.9618 -60.0388 119.9901 120.0046 -59.9665 0.12 -179.7857 179.8933 -0.0124 0.1066 -179.8885 -179.9885 0.0163 -81.5015 157.7964 38.7836 98.4713 -22.2308 -141.2436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 3916 NPrTT= 18381 LenC2= 3387 LenP2D= 10744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.44D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.01037 0.01765 0.01913 0.02081 0.02090 0.02186 0.02372 0.03358 0.06192 0.07023 0.15715 0.15961 0.16020 0.21743 0.23782 0.24499 0.25004 0.25039 0.25093 0.25454 0.27794 0.29419 0.31674 0.33604 0.33688 0.33813 0.34177 0.34449 0.34509 0.37582 0.41042 0.41999 0.49220 0.54576 0.78954 RFO step: Lambda=-5.56934212D-07. 1 2 3 0.00171191 0.00000141 0.00000000 0.00000140 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.39307 3.38022 3.34755 3.45276 3.38993 2.40079 2.63714 2.79699 2.72119 2.61843 2.86862 2.08784 2.08751 2.07991 1.56307 1.92528 1.99601 2.36190 2.18049 2.10132 2.00138 2.15829 2.16306 1.96183 2.06539 2.11921 2.09858 2.10104 2.20892 1.97322 1.94166 1.94065 1.88981 1.86410 1.91362 1.91399 0.00032 -3.13998 -3.14037 -0.00036 3.14026 -0.00021 -0.00302 3.13970 -0.00190 3.14126 3.14143 0.00140 0.00070 -3.14058 3.14122 -0.00005 -0.00107 -3.14097 3.14021 0.00031 -2.09984 2.10794 0.00413 1.04014 -1.03527 -3.13908 -0.00002 -0.00003 -0.00017 -0.00008 0.00003 -0.00010 -0.00026 -0.00012 -0.00003 -0.00004 -0.00001 -0.00005 0.00007 -0.00003 -0.00005 0.00007 -0.00009 0.00002 -0.00008 0.00006 0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00010 -0.00013 -0.00009 0.00011 -0.00002 -0.00016 0.00007 0.00006 0.00004 0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00003 0.00004 0.00002 0.00005 0.00003 0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 0.00004 0.00005 0.00001 0.00000 -0.00002 -0.00005 0.00009 -0.00002 0.00003 -0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00005 -0.00007 0.00000 0.00000 -0.00004 -0.00012 0.00015 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00009 -0.00002 0.00001 0.00001 -0.00033 0.00030 0.00003 0.00008 -0.00022 0.00013 0.00015 0.00006 -0.00003 -0.00014 -0.00015 -0.00012 -0.00003 0.00000 -0.00001 -0.00009 -0.00013 -0.00022 0.00006 0.00004 0.00003 0.00002 -0.00003 0.00009 -0.00002 0.00010 0.00223 0.00215 0.00178 0.00231 0.00224 0.00187 0.00003 -0.00002 -0.00046 -0.00026 0.00019 -0.00016 -0.00050 -0.00016 -0.00002 -0.00007 0.00001 -0.00025 0.00029 -0.00009 -0.00011 0.00021 -0.00047 0.00026 -0.00015 0.00016 -0.00001 0.00014 -0.00011 -0.00002 0.00005 0.00040 -0.00045 -0.00038 0.00045 -0.00007 -0.00053 0.00007 0.00037 0.00017 0.00017 -0.00026 -0.00129 -0.00196 0.00038 0.00144 0.00155 0.00089 0.00243 0.00176 0.00232 0.00130 0.00142 0.00040 -0.00079 -0.00044 -0.00016 0.00020 0.00027 -0.00087 -0.00008 -0.00123 -0.00231 -0.00222 -0.00219 -0.00126 -0.00117 -0.00114 0.00003 -0.00004 -0.00051 -0.00017 0.00017 -0.00013 -0.00052 -0.00022 -0.00003 -0.00007 0.00002 -0.00021 0.00022 -0.00009 -0.00011 0.00018 -0.00059 0.00041 -0.00016 0.00014 0.00002 0.00014 -0.00012 -0.00002 0.00005 0.00032 -0.00036 -0.00040 0.00046 -0.00006 -0.00086 0.00037 0.00040 0.00025 -0.00005 -0.00012 -0.00114 -0.00191 0.00035 0.00130 0.00140 0.00076 0.00240 0.00176 0.00231 0.00121 0.00129 0.00019 -0.00073 -0.00039 -0.00013 0.00021 0.00024 -0.00078 -0.00010 -0.00112 -0.00008 -0.00007 -0.00041 0.00106 0.00107 0.00073 3.39310 3.38017 3.34704 3.45259 3.39011 2.40066 2.63662 2.79677 2.72116 2.61836 2.86864 2.08763 2.08773 2.07982 1.56295 1.92546 1.99542 2.36231 2.18033 2.10146 2.00140 2.15843 2.16294 1.96181 2.06543 2.11953 2.09822 2.10065 2.20938 1.97316 1.94080 1.94102 1.89021 1.86435 1.91357 1.91387 -0.00083 3.14130 -3.14002 0.00094 -3.14152 0.00055 -0.00062 3.14145 0.00042 -3.14071 -3.14047 0.00159 -0.00004 -3.14097 3.14110 0.00016 -0.00083 3.14143 3.14010 -0.00082 -2.09992 2.10787 0.00372 1.04119 -1.03420 -3.13835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000067 0.006836 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.454066e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 7 8 9 11 11 11 7 8 10 6 10 9 7 9 8 10 11 12 13 14 1.7955 1.7887 1.7714 1.8271 1.7939 1.2704 1.3955 1.4801 1.44 1.3856 1.518 1.1048 1.1047 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 4 4 7 1 1 6 2 2 7 5 5 6 3 3 4 9 9 9 12 12 13 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 7 9 9 6 8 8 7 10 10 6 11 11 4 8 8 12 13 14 13 14 14 89.5572 110.3103 114.363 135.3266 124.9327 120.3969 114.6703 123.6611 123.9342 112.4047 118.338 121.4219 120.24 120.381 126.5616 113.0574 111.249 111.1912 108.278 106.8052 109.6423 109.6637 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 10 10 6 6 4 4 9 9 4 4 7 7 1 1 6 6 2 2 7 7 5 5 5 6 6 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 6 6 10 10 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 7 9 3 8 1 8 1 8 5 11 5 11 2 10 2 10 3 4 3 4 12 13 14 12 13 0.0181 180.0925 -179.9301 -0.0204 -180.0766 -0.0123 -0.173 179.8913 -0.1086 -180.0188 -180.0094 0.0805 0.04 -179.942 179.9789 -0.0031 -0.0614 180.0356 179.9205 0.0175 -120.3118 120.7762 0.2367 59.5955 -59.3165 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.48759999999993 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.332667 0.000000 5.557284 3.426539 0.000000 4.237070 4.239656 2.956740 0.000000 4.194215 6.174864 6.056432 3.212368 0.000000 2.737974 3.962322 4.133564 1.712376 2.358765 0.000000 1.717521 2.773080 4.000866 2.569091 3.505298 1.377459 0.000000 2.776585 1.718227 2.795940 2.569165 4.588769 2.324195 1.424871 0.000000 3.265532 5.286886 5.466083 2.701225 1.260893 1.428493 2.538955 3.719195 0.000000 3.963827 2.742713 1.717599 1.712480 4.549851 2.459438 2.324157 1.377474 3.845697 0.000000 3.516980 6.001164 6.537637 3.899822 2.383789 2.583835 3.328330 4.602919 1.538067 4.911664 0.000000 3.226603 6.169590 7.193339 4.683843 2.836439 3.143595 3.566509 4.954422 2.160554 5.504067 1.092470 0.000000 3.477846 5.651361 6.237591 3.873125 3.256785 2.695071 3.229192 4.349099 2.172739 4.680951 1.093443 1.788371 0.000000 4.603309 7.012344 7.213103 4.425406 2.563219 3.387964 4.326618 5.538909 2.160377 5.667537 1.093438 1.789974 1.774347 0.000000 0.8799440 0.5088400 0.3375568 -10.01708 -10.00889 -10.00065 -9.99814 -9.96699 -9.90936 -9.23233 -9.22494 -9.21985 -7.77015 -7.05853 -7.05084 -7.04589 -7.04369 -7.04343 -7.03654 -7.03603 -7.03136 -7.03090 -5.79209 -5.78654 -5.78090 -0.97720 -0.91045 -0.85410 -0.83394 -0.81785 -0.71973 -0.70269 -0.67148 -0.59336 -0.54438 -0.51765 -0.46975 -0.43987 -0.43698 -0.43251 -0.42639 -0.40498 -0.39077 -0.36694 -0.36091 -0.35604 -0.33649 -0.32842 -0.31535 -0.31197 -0.30442 -0.29989 -0.24730 -0.23375 -0.22039 -0.11272 -0.06906 -0.04743 -0.03493 -0.01193 0.00098 0.04744 0.09511 0.10012 0.13458 0.15132 0.16696 0.17921 0.20115 0.20991 0.22238 0.23014 0.25811 0.26294 0.28535 0.30427 0.33493 0.33811 0.35146 0.36249 0.36815 0.38627 0.39212 0.41871 0.42314 0.43526 0.47114 0.48608 0.50222 0.51322 0.52278 0.54379 0.56142 0.59083 0.61901 0.64264 0.65603 0.67582 0.67831 0.68896 0.70018 0.72422 0.75649 0.76854 0.80754 0.85306 0.86961 0.88905 0.91572 0.93288 0.98079 1.04217 1.07884 1.08782 1.10926 1.14034 1.16324 1.22270 1.61356 5.04676 5.08087 5.23546 5.81535 5.82437 5.84462 5.84753 5.86108 5.86539 5.87240 5.88910 5.93141 7.44314 8.77278 8.90061 8.92195 22.25109 22.44977 22.53592 22.58940 22.62260 22.71341 41.50295 191.72486 217.67914 217.82811 217.85418 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 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0.24963 0.30521 0.18327 0.22472 -0.13952 0.36210 -0.46509 0.01685 0.07953 0.22859 -0.06183 0.40419 0.88181 -0.10637 0.17022 0.49114 0.05630 0.13119 0.53685 0.11421 -0.02284 -0.12982 0.15561 0.23975 -0.22245 -0.00950 0.05641 -0.16180 -0.15854 -0.00420 0.32161 -0.50259 -0.49605 -1.31222 0.28783 0.27371 -0.17525 -0.21045 1.25452 1.72176 -0.28021 -1.36011 -0.19821 -0.68743 -0.12516 -0.02495 0.01329 0.07990 0.05383 0.02841 0.01876 -0.04399 0.03469 0.07114 -0.03647 -0.03770 0.09959 -0.15228 -0.05543 0.03976 0.01998 -0.05499 -0.00237 0.04173 -0.14284 -0.01834 0.04148 -0.01399 -0.03014 -0.01254 -0.00823 0.00304 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 14 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97484 1.00899 1.09769 0.91282 1.80106 1.78464 1.80257 0.22674 0.22810 0.22709 0.90990 0.70087 0.92379 0.87344 0.55909 0.93639 0.74383 1.22401 0.97485 1.00900 1.09796 0.91111 1.79206 1.79336 1.80279 0.22754 0.22744 0.22725 0.79502 0.81152 0.92493 0.69673 0.72952 0.94639 0.74384 1.22400 0.97499 1.00891 1.10151 0.90670 1.78692 1.79803 1.80292 0.22793 0.22691 0.22723 0.72940 0.87259 0.92656 0.59253 0.80214 0.93907 0.74106 1.22731 0.97819 1.00595 1.10895 0.80006 1.79094 1.79945 1.80687 0.21124 0.20936 0.20866 0.61344 0.73192 0.81949 0.23624 0.44848 0.78519 1.13258 0.85911 0.98091 0.87498 1.27911 0.99394 1.08081 0.37887 0.31022 0.29223 1.17415 0.81389 0.74641 0.56630 0.93699 0.86478 0.89216 -0.06646 -0.07514 0.31895 1.17426 0.81396 0.73830 0.60318 0.91146 0.82946 0.88361 0.00399 -0.06731 0.22519 1.17426 0.81405 0.74198 0.49044 0.86402 0.87000 0.89454 -0.07963 -0.13790 0.22905 1.17458 0.81383 0.79123 0.33681 0.91518 0.74229 0.82085 0.04496 0.15021 0.04240 1.17418 0.81406 0.73400 0.76093 0.82632 0.90558 0.92506 0.06337 0.08131 0.29761 1.17420 0.81429 0.73229 0.68908 0.91658 0.93123 0.89264 0.19540 0.21120 0.16756 0.50624 0.23291 0.51165 0.25526 0.50680 0.23000 0.4216 -0.5026 -2.2078 2.3032 -92.8495 -90.6675 -92.0504 5.6234 6.6069 -2.3347 -0.9937 1.1883 -0.1946 5.6234 6.6069 -2.3347 -90.4729 15.5078 3.8143 -28.9769 -5.8519 -17.9329 -31.1175 3.6058 0.1220 6.4941 -2369.6663 -1262.4876 -192.3919 -4.7343 48.0390 -40.9532 14.5428 -7.1726 18.8609 -595.9555 -441.7863 -253.5247 -15.6609 0.8529 -14.9270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.48759999999993 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.340503 0.000000 5.635118 3.439929 0.000000 4.415684 4.399308 3.093590 0.000000 4.759375 6.439533 5.974093 2.888972 0.000000 2.835668 4.084677 4.291496 1.827122 2.364289 0.000000 1.795537 2.851056 4.064919 2.656296 3.723722 1.395514 0.000000 2.813191 1.788734 2.825283 2.661750 4.700524 2.387168 1.439990 0.000000 3.502875 5.486576 5.653705 2.785720 1.270444 1.480103 2.660043 3.849100 0.000000 4.035153 2.808324 1.771447 1.793876 4.469996 2.550629 2.348293 1.385614 3.968357 0.000000 3.267333 6.040812 6.887813 4.224416 2.434998 2.599643 3.253803 4.660423 1.518008 5.133136 0.000000 2.947119 5.871057 7.041365 4.604098 3.165888 2.908380 3.256229 4.656900 2.177314 5.289663 1.104839 0.000000 2.942400 5.865070 7.037344 4.601815 3.167570 2.905500 3.251178 4.651564 2.176456 5.285250 1.104664 1.773887 0.000000 4.342829 7.127242 7.763572 4.914896 2.525833 3.493554 4.314941 5.693934 2.136297 6.042316 1.100640 1.802667 1.802760 0.000000 0.8291373 0.5018830 0.3132544 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= 141 141 141 142 142 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3916 NPrTT= 18381 LenC2= 3373 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.63D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2082.89323356913 -2082.18416653145 0.709067037684 -2082.89154861172 -0.707382080266 -2083.06976819904 -0.178219587324 -2083.09653142334 -0.026763224300 -2083.10797689573 -0.011445472390 -2083.10883890109 -0.000862005361 -2083.10906510829 -0.000226207197 -2083.10907034572 -0.000005237432 -2083.10907582328 -0.000005477563 -2083.10921911472 -0.000143291436 -2083.10921466390 0.000004450816 -2083.10921971649 -0.000005052588 -2083.10921970910 0.000000007391 -2083.10921979662 -0.000000087517 -2083.10921980655 -0.000000009930 -2083.10921980672 -0.000000000169 -2083.10921980676 -0.000000000040 -2083.10921980674 0.000000000019 -2083.10921981 19 2.077775296213e+03 -6.898262544250e+03 1.756407332796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 402653184 MDV= 341775268 LenX= 341775268 LenY= 341752923 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65886011e-01 -1.97747729e-01 -8.68624235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 16 8 6 6 6 6 6 6 1 1 1 -0.011651381 -0.033607821 0.002886788 0.025356239 -0.022753203 0.001516010 0.028184600 0.010799887 -0.001905146 -0.009878619 0.057817193 0.000995965 0.004109690 0.012986524 0.009187228 0.003584228 -0.025692034 -0.001825127 0.007810553 0.021447151 -0.006143833 -0.007198643 0.009037077 0.000503985 -0.060627089 -0.006938166 -0.002044206 0.008752083 -0.017303310 0.000743315 0.019129386 0.003889795 -0.001467625 -0.003868498 -0.006619387 0.001224640 0.001817738 -0.005663636 -0.006356699 -0.005520286 0.002599929 0.002684704 0.060627089 0.017660481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2083.14030634982 -2083.14043546045 -0.000129110631 -2083.14043330357 0.000002156882 -2083.14043644511 -0.000003141537 -2083.14043705714 -0.000000612035 -2083.14061468004 -0.000177622894 -2083.14061476802 -0.000000087986 -2083.14061430457 0.000000463450 -2083.14061486617 -0.000000561603 -2083.14061487340 -0.000000007228 -2083.14061487549 -0.000000002085 -2083.14061487555 -0.000000000058 -2083.14061487555 0.000000000000 -2083.14061487557 -0.000000000021 -2083.14061488 14 2.076848975444e+03 -6.852228333676e+03 1.734009361734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 402653184 MDV= 341775268 LenX= 341775268 LenY= 341752923 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.754396 -100.748085 -100.740455 -88.165832 -18.775626 -10.023657 -10.020449 -10.018228 -10.009994 -9.982018 -9.915470 -9.232966 -9.226886 -9.219153 -7.766147 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22398 0.97519 1.00904 1.10050 0.91509 1.80190 1.78385 1.80126 0.22680 0.22863 0.22753 0.91864 0.68468 0.90319 0.89859 0.58976 0.93009 0.74385 1.22398 0.97515 1.00920 1.09997 0.91382 1.79195 1.79209 1.80296 0.22786 0.22788 0.22741 0.78954 0.79083 0.92495 0.72750 0.73644 0.95720 0.74386 1.22397 0.97523 1.00914 1.10375 0.91183 1.78509 1.80003 1.80169 0.22837 0.22694 0.22743 0.70209 0.89564 0.90953 0.59257 0.85520 0.92349 0.74114 1.22719 0.97979 1.00528 1.11670 0.83625 1.78925 1.79723 1.80647 0.21184 0.21016 0.20914 0.58626 0.69559 0.80705 0.28611 0.48108 0.79181 1.13257 0.85912 0.97937 0.87264 1.30174 1.07368 0.97900 0.42511 0.23876 0.35965 1.17441 0.81387 0.74130 0.66710 0.89830 0.82438 0.86053 -0.02503 -0.09314 0.28055 1.17442 0.81388 0.73430 0.72031 0.90302 0.80536 0.84530 -0.00407 -0.07805 0.21741 1.17437 0.81405 0.73990 0.52778 0.84502 0.84665 0.88467 -0.08016 -0.13300 0.21223 1.17463 0.81389 0.79481 0.30291 0.89342 0.87212 0.69560 -0.00877 0.04675 0.14299 1.17440 0.81400 0.73096 0.82419 0.79840 0.89006 0.87146 0.07978 0.07538 0.27574 1.17419 0.81429 0.72811 0.70860 0.91038 0.90578 0.92480 0.20176 0.18144 0.20368 0.50217 0.24692 0.50227 0.24706 0.50490 0.23427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl S O C C C C C C H H H 0.037437 0.037417 0.084151 0.421652 -0.221640 -0.142265 -0.131871 0.168501 0.271639 -0.534387 -0.753035 0.250908 0.250662 0.260833 0.00000 6.27924882e-02 -7.03481499e-01 -1.33789959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1596 -1.7881 -0.3401 1.8271 -91.0631 -95.3238 -90.3289 9.6346 1.9017 0.7830 1.1755 -3.0852 1.9097 9.6346 1.9017 0.7830 -110.3868 -9.0411 24.3983 -20.7755 -19.7966 5.9444 -41.4980 0.2974 9.9387 -0.3527 -2426.5883 -1372.5586 -212.7870 61.2518 -136.2360 21.5206 -121.9399 -158.1178 -131.8981 -667.6851 -445.8067 -265.8827 -34.3847 -52.5204 -2.0196 0 -2083.1406149 3.007E-9 1.022E-4 0.873941,-2.2937721,1.4198311,7.1631224,1.4138567,0.5821447 C01 [X(C6H3Cl3O1S1)] 0.0627925 -0.7034815 -0.13379 @ -0.000025409 0.000045152 -0.000044774 -0.000013747 0.000032816 0.000002624 -0.000179228 -0.000019891 -0.000026312 -0.000094999 0.000023341 -0.000052115 0.000074105 -0.000071786 -0.000084780 0.000114831 -0.000237471 -0.000155987 -0.000091115 0.000179428 0.000078783 -0.000053227 0.000009991 -0.000013930 -0.000008579 0.000119192 0.000352482 0.000222607 -0.000087411 0.000072982 -0.000004688 -0.000005910 -0.000076779 0.000045705 0.000091305 0.000016890 -0.000005743 -0.000040621 -0.000065872 0.000019488 -0.000038134 -0.000003213 226.48759999999993 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000149267 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H3Cl3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.48759999999993 0 1 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12926.inp" -scrdir="/scratch/" chk=000149267-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 000149267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 32 16 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000344 0.000103 0.008005 0.002438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.2293760058 148 324 148 57 57 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.48759999999993 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.340503 0.000000 5.635117 3.439929 0.000000 4.415684 4.399308 3.093589 0.000000 4.759375 6.439533 5.974093 2.888972 0.000000 2.835667 4.084677 4.291496 1.827122 2.364289 0.000000 1.795536 2.851056 4.064920 2.656297 3.723722 1.395514 0.000000 2.813190 1.788734 2.825283 2.661751 4.700524 2.387168 1.439991 0.000000 3.502874 5.486576 5.653704 2.785720 1.270444 1.480102 2.660043 3.849100 0.000000 4.035153 2.808324 1.771447 1.793876 4.469996 2.550629 2.348294 1.385614 3.968356 0.000000 3.267332 6.040812 6.887812 4.224416 2.434998 2.599642 3.253802 4.660423 1.518008 5.133135 0.000000 2.947119 5.871057 7.041364 4.604098 3.165888 2.908379 3.256228 4.656900 2.177313 5.289662 1.104840 0.000000 2.942400 5.865071 7.037345 4.601815 3.167571 2.905501 3.251178 4.651564 2.176456 5.285251 1.104663 1.773887 0.000000 4.342829 7.127243 7.763572 4.914896 2.525833 3.493554 4.314941 5.693935 2.136297 6.042316 1.100641 1.802667 1.802760 0.000000 C6H3Cl3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.48759999999993 AuxInfo=1/0/N:11,9,7,8,6,10,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:14ClClClSO1C3C3C3C3C3CHHH/rB:;;;;s4;s1s6;s2s7;s5s6;s3s4s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.8291373 0.5018830 0.3132544 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= 3916 NPrTT= 18381 LenC2= 3373 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.63D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2082.92093693874 -2082.13065843712 0.790278501620 -2082.87003995138 -0.739381514252 -2083.09425572718 -0.224215775801 -2083.12000631342 -0.025750586244 -2083.13635875109 -0.016352437666 -2083.13884634343 -0.002487592344 -2083.14018204007 -0.001335696645 -2083.14023845266 -0.000056412583 -2083.14037632804 -0.000137875379 -2083.14037757310 -0.000001245059 -2083.14064433700 -0.000266763909 -2083.14064445456 -0.000000117560 -2083.14064392444 0.000000530120 -2083.14064455406 -0.000000629615 -2083.14064456996 -0.000000015899 -2083.14064457233 -0.000000002374 -2083.14064457242 -0.000000000088 -2083.14064457244 -0.000000000022 -2083.14064457246 -0.000000000021 -2083.14064457 20 2.076848808645e+03 -6.852227846504e+03 1.734009017281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532053. IVT= 86302 IEndB= 86302 NGot= 402653184 MDV= 341775032 LenX= 341775032 LenY= 341752687 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= 11026 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62450333. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.15D-14 2.22D-09 XBig12= 4.51D+02 1.68D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.15D-14 2.22D-09 XBig12= 1.52D+02 3.77D+00. 42 vectors produced by pass 2 Test12= 1.15D-14 2.22D-09 XBig12= 1.21D+00 1.69D-01. 42 vectors produced by pass 3 Test12= 1.15D-14 2.22D-09 XBig12= 2.89D-03 7.49D-03. 40 vectors produced by pass 4 Test12= 1.15D-14 2.22D-09 XBig12= 3.21D-06 2.24D-04. 17 vectors produced by pass 5 Test12= 1.15D-14 2.22D-09 XBig12= 4.64D-10 3.06D-06. 2 vectors produced by pass 6 Test12= 1.15D-14 2.22D-09 XBig12= 2.11D-13 6.07D-08. 1 vectors produced by pass 7 Test12= 1.15D-14 2.22D-09 XBig12= 2.92D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 228 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.463 2.098 136.016 0.010 0.002 45.177 330.946 31.733 326.222 0.074 0.039 66.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT380.800S 2017-07-30T21:11:47.000+02:00 -100.75441 -100.74808 -100.74046 -88.16584 -18.77563 -10.02366 -10.02045 -10.01823 -10.00999 -9.98202 -9.91547 -9.23297 -9.22689 -9.21916 -7.76615 -7.05952 -7.05320 -7.04573 -7.04463 -7.04410 -7.03881 -7.03801 -7.03075 -7.03035 -5.78840 -5.78378 -5.77699 -0.97165 -0.88727 -0.83733 -0.81192 -0.80079 -0.71475 -0.70019 -0.67337 -0.58920 -0.53531 -0.50814 -0.46848 -0.43603 -0.42894 -0.42700 -0.41712 -0.40276 -0.38493 -0.36460 -0.35410 -0.35125 -0.34185 -0.32230 -0.31214 -0.30752 -0.30457 -0.29566 -0.25389 -0.23969 -0.22894 -0.12823 -0.08200 -0.06116 -0.05196 -0.04757 0.00266 0.00986 0.06551 0.09245 0.12048 0.14658 0.16626 0.17203 0.19388 0.21113 0.22719 0.23102 0.24438 0.25876 0.29190 0.30115 0.30375 0.34426 0.34465 0.35548 0.35727 0.38667 0.38959 0.39247 0.43091 0.44270 0.46523 0.48050 0.50321 0.51800 0.52628 0.54449 0.54910 0.58877 0.61946 0.63364 0.66373 0.66982 0.67732 0.68859 0.72976 0.73884 0.74670 0.78089 0.79926 0.84124 0.87285 0.88790 0.89633 0.94292 1.00587 1.04776 1.05127 1.09261 1.10657 1.13983 1.18534 1.23853 1.62998 5.04717 5.07786 5.20547 5.81258 5.81858 5.84077 5.84684 5.86122 5.86540 5.87048 5.88766 5.94998 7.40566 8.73338 8.86563 8.88403 22.25017 22.43599 22.52082 22.58619 22.61069 22.69345 41.51473 191.67016 217.62806 217.78399 217.80183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl S O C C C C C C H H H 0.037528 0.037365 0.084163 0.421732 -0.221647 -0.142418 -0.131875 0.168578 0.271680 -0.534444 -0.753119 0.250928 0.250685 0.260844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl S O C C C C C C 0.037528 0.037365 0.084163 0.421732 -0.221647 -0.142418 -0.131875 0.168578 0.271680 -0.534444 0.009338 0.00000 -5.46281549e-03 7.18831453e-01 2.87371196e-04 1.65463174e+02 2.09811193e+00 1.36016001e+02 9.77531224e-03 2.45462034e-03 4.51767026e+01 -1.9271 -0.0013 -0.0006 0.0009 3.0616 6.6260 62.6982 75.9954 103.8474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6850 75.9951 103.8474 147.5241 166.9511 167.7519 189.7934 234.2178 278.5849 291.3095 316.4643 340.8325 400.6998 425.3397 462.7460 558.5203 592.4064 647.7397 652.1983 774.1041 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