Gaussian 09 GINC-KIMIK2033 CBGUSER 000260858 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.55139999999994 0 1 AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4790.inp" -scrdir="/scratch/" chk=000260858.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 1 2 2 3 4 5 5 6 6 7 7 9 9 10 10 8 5 8 11 12 6 9 7 13 8 14 10 15 11 12 1.6711 1.4156 1.3955 1.1554 1.1556 1.3831 1.4371 1.4328 1.0759 1.3752 1.0751 1.3534 1.1048 1.437 1.4339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 6 5 5 7 6 6 8 1 1 2 5 5 10 9 9 11 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 6 9 9 7 13 13 8 14 14 2 7 7 10 15 15 11 12 12 104.9284 109.8788 117.5432 132.5781 107.3574 127.4042 125.2383 106.2024 126.2614 127.5362 115.2327 133.1343 111.633 127.0942 113.6044 119.3014 120.2825 125.0974 114.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 3 4 3 4 11 12 11 12 10 10 10 10 15 1 15 1 -1 -1 -2 -2 179.771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.892 179.9988 179.9997 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 5 5 2 2 9 9 2 2 6 6 5 5 13 13 6 6 14 14 5 5 15 15 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 8 8 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 6 9 1 7 7 13 7 13 10 15 10 15 8 14 8 14 1 2 1 2 11 12 11 12 -0.0012 -179.9993 -179.9986 -0.0044 0.006 179.9988 -179.9962 -0.0035 0.0222 -179.979 -179.9754 0.0233 -0.0085 179.9972 179.9986 0.0042 -179.9991 0.008 -0.0049 -179.9977 -179.9994 0.0001 0.0019 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3103 LenP2D= 10925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.52D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01598 0.01600 0.01640 0.01785 0.01813 0.01948 0.02077 0.02122 0.02164 0.02264 0.02705 0.02705 0.07641 0.08010 0.12323 0.15883 0.16001 0.19514 0.22901 0.23505 0.24837 0.25158 0.25384 0.30556 0.31919 0.33201 0.36542 0.36616 0.38456 0.38977 0.40152 0.40607 0.41317 0.44916 0.46032 0.50425 0.56340 1.13537 1.30803 RFO step: Lambda=-4.51320924D-07. 1 2 0.00053475 0.00000011 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.32296 2.69242 2.63048 2.26207 2.26100 2.65289 2.69561 2.70978 2.05733 2.62746 2.05324 2.62801 2.07196 2.71922 2.71669 1.84836 1.89527 2.10235 2.28556 1.88523 2.19040 2.20756 1.84769 2.23142 2.20407 2.03815 2.29680 1.94823 2.25197 1.99163 2.03959 2.08338 2.17458 2.02522 3.14232 3.17866 3.14156 3.14156 0.00001 -3.14148 3.14156 -0.00002 -0.00001 -3.14156 3.14147 -0.00009 0.00011 -3.14151 -3.14136 0.00021 0.00000 -3.14158 3.14155 -0.00002 -3.14156 0.00001 0.00002 3.14158 3.14153 0.00000 -0.00004 -3.14157 -0.00023 0.00012 -0.00017 -0.00016 -0.00014 -0.00002 -0.00006 -0.00004 0.00002 0.00012 0.00003 -0.00023 0.00003 0.00004 0.00001 -0.00004 0.00002 -0.00012 0.00010 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00008 -0.00014 0.00006 -0.00003 -0.00005 0.00008 0.00003 -0.00007 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 -0.00038 -0.00013 -0.00014 0.00002 -0.00001 -0.00006 0.00001 0.00009 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00009 0.00004 -0.00001 -0.00003 -0.00005 -0.00012 0.00017 -0.00007 0.00013 -0.00006 0.00005 -0.00022 0.00017 0.00013 -0.00019 0.00006 -0.00006 -0.00011 0.00017 -0.00023 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.00021 -0.00006 -0.00006 -0.00003 -0.00009 -0.00006 0.00003 0.00002 0.00015 0.00008 -0.00047 0.00010 0.00010 0.00002 0.00004 -0.00008 -0.00042 0.00051 0.00011 0.00011 -0.00022 -0.00005 -0.00016 0.00022 0.00039 -0.00038 -0.00001 -0.00017 -0.00027 0.00044 0.00016 -0.00013 -0.00003 0.00035 0.00000 0.00004 0.00027 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00065 0.00033 -0.00044 -0.00019 -0.00017 -0.00006 -0.00007 -0.00002 0.00003 0.00024 0.00006 -0.00043 0.00011 0.00009 0.00003 -0.00005 -0.00005 -0.00043 0.00048 0.00006 -0.00001 -0.00005 -0.00013 -0.00003 0.00016 0.00044 -0.00060 0.00016 -0.00004 -0.00045 0.00049 0.00010 -0.00024 0.00014 0.00011 0.00007 0.00003 0.00026 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 3.32231 2.69276 2.63004 2.26188 2.26083 2.65282 2.69554 2.70976 2.05737 2.62769 2.05330 2.62758 2.07207 2.71931 2.71672 1.84831 1.89522 2.10192 2.28604 1.88529 2.19039 2.20751 1.84756 2.23139 2.20423 2.03859 2.29620 1.94840 2.25193 1.99118 2.04008 2.08348 2.17434 2.02537 3.14243 3.17873 3.14160 3.14182 0.00003 -3.14147 3.14155 -0.00002 -0.00003 -3.14157 3.14146 -0.00008 0.00011 -3.14150 -3.14137 0.00021 0.00002 -3.14156 3.14156 -0.00002 -3.14157 0.00000 0.00002 3.14158 3.14154 -0.00001 -0.00004 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000068 0.002074 0.000535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.712317e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 5 6 6 7 7 9 9 10 10 8 5 8 11 12 6 9 7 13 8 14 10 15 11 12 1.7584 1.4248 1.392 1.197 1.1965 1.4038 1.4265 1.434 1.0887 1.3904 1.0865 1.3907 1.0964 1.4389 1.4376 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 2 2 6 5 5 7 6 6 8 1 1 2 5 5 10 9 9 11 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 6 9 9 7 13 13 8 14 14 2 7 7 10 15 15 11 12 12 105.9033 108.5909 120.456 130.9531 108.0156 125.5006 126.4838 105.8647 127.8512 126.2841 116.7775 131.5969 111.6256 129.0281 114.112 116.8599 119.3689 124.5943 116.0368 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A20 A21 A22 3 4 3 11 12 11 10 10 10 15 1 15 -1 -1 -2 180.0415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.1237 179.9982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 5 5 2 2 9 9 2 2 6 6 5 5 13 13 6 6 14 14 5 5 15 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 8 8 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 6 9 1 7 7 13 7 13 10 15 10 15 8 14 8 14 1 2 1 2 11 12 11 0.0008 -179.9933 179.9979 -0.0009 -0.0004 -179.9983 179.9928 -0.0051 0.0061 -179.9953 -179.9864 0.0121 -0.0001 -179.999 179.9978 -0.0011 -179.998 0.0006 0.0009 179.9995 179.9962 -0.0001 -0.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.55139999999994 AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.593895 0.000000 8.010778 5.503117 0.000000 4.698177 3.133421 4.353764 0.000000 3.795355 1.415578 4.887520 3.845918 0.000000 3.904905 2.290885 6.033048 5.167459 1.383057 0.000000 2.797543 2.292147 7.156088 5.425500 2.268980 1.432836 0.000000 1.671062 1.395550 6.845774 4.356043 2.229182 2.245880 1.375245 0.000000 5.021185 2.439345 3.475614 3.550578 1.437069 2.582159 3.691689 3.581895 0.000000 5.427260 2.913248 2.592368 2.589403 2.498622 3.817344 4.725585 4.271769 1.353438 0.000000 6.858310 4.348582 1.155388 3.438480 3.790835 5.002266 6.057137 5.696805 2.420367 1.436985 0.000000 4.859719 2.741024 3.447566 1.155566 3.044747 4.422608 4.951219 4.112410 2.473782 1.433914 2.416166 0.000000 4.915533 3.334425 6.259610 6.052937 2.208692 1.075939 2.233754 3.283008 3.015806 4.356807 5.342008 5.198677 0.000000 3.193939 3.331262 8.179770 6.454911 3.307545 2.243020 1.075107 2.201996 4.704810 5.786911 7.096964 6.020358 2.689551 0.000000 5.915377 3.400446 3.443151 4.580290 2.134778 2.815233 4.155676 4.362389 1.104816 2.125094 2.633415 3.457753 2.835874 5.056960 0.000000 1.7782626 0.4563515 0.3631557 -10.00894 -9.99872 -9.97924 -9.96440 -9.96161 -9.95908 -9.95546 -9.24229 -7.06812 -7.05386 -7.05300 -1.07558 -0.87661 -0.86933 -0.86547 -0.80340 -0.78792 -0.72060 -0.63980 -0.60280 -0.55912 -0.55157 -0.51612 -0.47804 -0.45675 -0.42774 -0.41882 -0.41115 -0.39264 -0.38035 -0.35375 -0.33322 -0.32815 -0.32220 -0.32009 -0.31270 -0.30839 -0.30500 -0.28968 -0.23081 -0.13575 -0.04853 -0.04020 -0.00897 -0.00611 0.00101 0.00673 0.04601 0.06976 0.07751 0.08712 0.09459 0.11162 0.11600 0.15917 0.17360 0.20266 0.21011 0.22051 0.22390 0.25268 0.25983 0.27314 0.28172 0.29818 0.30365 0.31510 0.33308 0.33608 0.34763 0.35504 0.36562 0.36977 0.37587 0.38731 0.39974 0.41604 0.42204 0.44329 0.46434 0.47351 0.49192 0.53765 0.56738 0.58619 0.60025 0.60964 0.61619 0.62859 0.65961 0.66441 0.67166 0.68389 0.71271 0.72549 0.75085 0.83520 0.87177 0.88522 0.90439 0.92469 0.97597 0.98941 1.03172 1.07264 1.08019 1.13370 1.14632 1.28327 1.31865 1.32566 1.37919 1.69370 5.82564 5.84244 5.85435 8.86186 22.23445 22.36210 22.44739 22.54583 22.60057 22.63360 22.68482 22.71306 31.47137 31.49773 41.46896 217.78917 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 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AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.689846 0.000000 8.279984 5.653904 0.000000 5.037398 3.334671 4.445665 0.000000 3.908054 1.424770 4.942400 3.958035 0.000000 3.995097 2.296975 6.063990 5.316010 1.403847 0.000000 2.876035 2.301602 7.232106 5.634520 2.296126 1.433956 0.000000 1.758437 1.391989 6.974555 4.581895 2.248219 2.253768 1.390391 0.000000 5.150223 2.474887 3.532727 3.623510 1.426457 2.575004 3.701288 3.604636 0.000000 5.644875 3.027963 2.635984 2.633631 2.543051 3.868511 4.810370 4.376343 1.390681 0.000000 7.083278 4.459923 1.197035 3.495482 3.814119 5.014412 6.110243 5.790366 2.442824 1.438949 0.000000 5.134217 2.894055 3.512792 1.196467 3.106057 4.508287 5.087897 4.269884 2.504182 1.437612 2.439952 0.000000 5.022293 3.347323 6.211701 6.169637 2.220612 1.088695 2.257871 3.309790 2.977158 4.363306 5.289881 5.246345 0.000000 3.230778 3.345498 8.260676 6.677370 3.351781 2.269103 1.086528 2.213992 4.729412 5.883379 7.158496 6.168880 2.748052 0.000000 6.024961 3.422031 3.442174 4.628022 2.124809 2.795146 4.145276 4.368701 1.096433 2.124614 2.606406 3.460452 2.774668 5.063531 0.000000 1.7272524 0.4288251 0.3435355 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= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3090 LenP2D= 10810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.62D-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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -950.431791066628 -950.375849107302 0.055941959326 -950.552925029350 -0.177075922048 -950.536078091588 0.016846937762 -950.601860214358 -0.065782122770 -950.611213474860 -0.009353260501 -950.611947433067 -0.000733958208 -950.611995026428 -0.000047593361 -950.612005826487 -0.000010800059 -950.612008878425 -0.000003051938 -950.611995932330 0.000012946095 -950.611995767681 0.000000164649 -950.611995934244 -0.000000166562 -950.611996042584 -0.000000108340 -950.611996059956 -0.000000017372 -950.611996060810 -0.000000000854 -950.611996060824 -0.000000000014 -950.611996060843 -0.000000000019 -950.611996060837 0.000000000005 -950.611996061 19 9.476886447716e+02 -3.551156244270e+03 9.952358080661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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. 2.22092201e+00 -1.92674558e+00 2.01727961e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 0.030496140 0.039297725 -0.000123132 0.003605613 -0.005943610 0.000044837 -0.090236957 -0.017419144 -0.000223755 0.018265063 0.088263514 -0.000491047 -0.024314697 0.006095019 -0.000129762 0.009573012 -0.000581004 0.000059300 -0.002284794 -0.008800699 0.000029074 -0.021934676 -0.018936148 0.000043815 0.026948322 -0.031221298 0.000289119 -0.024577743 0.020610738 -0.000214843 0.086232028 0.014997408 0.000223333 -0.016594240 -0.082610862 0.000461347 -0.003296037 -0.008489067 0.000036154 0.008441170 -0.001536171 0.000038302 -0.000322205 0.006273598 -0.000042741 0.090236957 0.029220598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.624628875379 -950.625613217381 -0.000984342002 -950.625624786268 -0.000011568887 -950.625621121752 0.000003664516 -950.625634607503 -0.000013485751 -950.625637087539 -0.000002480036 -950.625644198995 -0.000007111455 -950.625644267105 -0.000000068110 -950.625644112566 0.000000154539 -950.625644299875 -0.000000187309 -950.625644303572 -0.000000003697 -950.625644304070 -0.000000000498 -950.625644304124 -0.000000000053 -950.625644304142 -0.000000000019 -950.625644304146 -0.000000000004 -950.625644304 15 9.469715308804e+02 -3.522731455192e+03 9.814252161235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.761736 -18.881783 -14.037605 -14.034988 -10.054505 -10.016243 -10.004216 -9.984509 -9.972186 -9.969740 -9.966846 -9.963644 -9.240505 -7.067056 -7.052156 -7.051478 -1.076596 -0.862805 -0.850986 -0.845653 -0.800444 -0.785803 -0.725072 -0.642987 -0.603240 -0.562665 -0.550734 -0.516239 -0.474521 -0.455319 -0.428082 -0.422715 -0.414324 -0.386916 -0.377543 -0.346738 -0.330234 -0.321923 -0.320439 -0.320188 -0.314898 -0.307662 -0.306975 -0.290287 -0.232596 -0.144383 -0.056204 -0.055413 -0.049260 -0.022067 -0.010636 -0.009234 0.034331 0.065530 0.074734 0.081597 0.086446 0.104428 0.110672 0.152057 0.165963 0.195976 0.209678 0.219262 0.221386 0.251520 0.258494 0.275356 0.280411 0.288763 0.303300 0.306658 0.330582 0.332632 0.341346 0.350117 0.354758 0.362550 0.368442 0.384604 0.399201 0.414428 0.417632 0.433565 0.456154 0.469913 0.482307 0.512929 0.545309 0.582445 0.590973 0.599093 0.610398 0.623786 0.654998 0.656550 0.666603 0.679453 0.710444 0.714945 0.749090 0.808408 0.835746 0.854404 0.882360 0.907132 0.958718 0.988552 1.015018 1.060377 1.085871 1.104907 1.134718 1.272954 1.310010 1.316011 1.362157 1.684643 5.825250 5.841459 5.848792 8.819070 22.224678 22.355308 22.440890 22.526921 22.591866 22.609991 22.666878 22.694873 31.453175 31.476070 41.459685 217.733391 137.016788 29.115203 22.048169 22.047972 15.956719 15.955063 15.956756 15.953956 15.948045 15.947872 15.954810 15.955190 21.398495 20.478181 20.498471 20.499068 2.478713 2.122160 2.266390 2.700131 1.846071 1.779668 1.968565 1.873385 1.654112 1.696958 1.568734 1.562647 1.917381 1.498674 1.497977 1.538407 1.613237 1.147617 2.248395 1.928520 1.792162 2.020408 2.251761 1.445940 1.839038 1.735635 1.640667 1.519889 1.601764 1.690292 2.020029 1.928200 2.914876 1.788589 1.729759 1.985800 2.071189 1.487844 1.301161 1.945294 2.139494 1.543094 1.411198 1.632679 1.626748 1.353848 1.376143 1.310694 1.875632 1.298976 1.655683 1.588185 1.390844 1.742173 1.312104 1.267252 1.349688 2.075155 1.741386 1.772435 1.858434 2.259316 1.443822 2.283819 1.251285 1.525609 1.654794 2.270227 1.842156 1.566593 2.191612 2.963926 2.530734 2.144570 2.040998 2.303270 1.904319 2.295223 3.103952 2.256163 2.297919 2.985211 2.722989 2.220882 2.644204 3.734323 4.250237 3.018573 2.944032 2.813222 3.196651 3.073561 3.070829 3.419865 3.340116 3.433723 2.777701 3.301471 2.855673 3.425162 3.953773 5.423099 16.512120 16.512148 16.581529 34.907169 57.410963 57.402660 57.409525 57.404489 57.394362 57.411629 57.387985 57.388525 80.060641 80.057984 105.844517 562.010872 9.469715308804D+02 PT595.200S 2018-02-16T22:55:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N C C C C C C C C H H H 0.119537 -0.208637 0.035316 0.029312 0.413057 -0.373297 -0.195765 -0.099398 -0.391388 0.323497 -0.262982 -0.221151 0.277350 0.283638 0.270911 0.00000 -10.01624 -10.00422 -9.98451 -9.97219 -9.96974 -9.96685 -9.96364 -9.24050 -7.06706 -7.05216 -7.05148 -1.07660 -0.86280 -0.85099 -0.84565 -0.80044 -0.78580 -0.72507 -0.64299 -0.60324 -0.56266 -0.55073 -0.51624 -0.47452 -0.45532 -0.42808 -0.42272 -0.41432 -0.38692 -0.37754 -0.34674 -0.33023 -0.32192 -0.32044 -0.32019 -0.31490 -0.30766 -0.30697 -0.29029 -0.23260 -0.14438 -0.05620 -0.05541 -0.04926 -0.02207 -0.01064 -0.00923 0.03433 0.06553 0.07473 0.08160 0.08645 0.10443 0.11067 0.15206 0.16596 0.19598 0.20968 0.21926 0.22139 0.25152 0.25849 0.27536 0.28041 0.28876 0.30330 0.30666 0.33058 0.33263 0.34135 0.35012 0.35476 0.36255 0.36844 0.38460 0.39920 0.41443 0.41763 0.43356 0.45615 0.46991 0.48231 0.51293 0.54531 0.58244 0.59097 0.59909 0.61040 0.62379 0.65500 0.65655 0.66660 0.67945 0.71044 0.71494 0.74909 0.80841 0.83575 0.85440 0.88236 0.90713 0.95872 0.98855 1.01502 1.06038 1.08587 1.10491 1.13472 1.27295 1.31001 1.31601 1.36216 1.68464 5.82525 5.84146 5.84879 8.81907 22.22468 22.35531 22.44089 22.52692 22.59187 22.60999 22.66688 22.69487 31.45318 31.47607 41.45968 217.73339 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.76174 -18.88178 -14.03760 -14.03499 -10.05450 -10.01624 -10.00422 -9.98451 -9.97219 -9.96974 -9.96685 -9.96364 -9.24050 -7.06706 -7.05216 -7.05148 -1.07660 -0.86280 -0.85099 -0.84565 -0.80044 -0.78580 -0.72507 -0.64299 -0.60324 -0.56266 -0.55073 -0.51624 -0.47452 -0.45532 -0.42808 -0.42272 -0.41432 -0.38692 -0.37754 -0.34674 -0.33023 -0.32192 -0.32044 -0.32019 -0.31490 -0.30766 -0.30697 -0.29029 -0.23260 -0.14438 -0.05620 -0.05541 -0.04926 -0.02207 -0.01064 -0.00923 0.03433 0.06553 0.07473 0.08160 0.08645 0.10443 0.11067 0.15206 0.16596 0.19598 0.20968 0.21926 0.22139 0.25152 0.25849 0.27536 0.28041 0.28876 0.30330 0.30666 0.33058 0.33263 0.34135 0.35012 0.35476 0.36255 0.36844 0.38460 0.39920 0.41443 0.41763 0.43356 0.45615 0.46991 0.48231 0.51293 0.54531 0.58244 0.59097 0.59909 0.61040 0.62379 0.65500 0.65655 0.66660 0.67945 0.71044 0.71494 0.74909 0.80841 0.83575 0.85440 0.88236 0.90713 0.95872 0.98855 1.01502 1.06038 1.08587 1.10491 1.13472 1.27295 1.31001 1.31601 1.36216 1.68464 5.82525 5.84146 5.84879 8.81907 22.22468 22.35531 22.44089 22.52692 22.59187 22.60999 22.66688 22.69487 31.45318 31.47607 41.45968 217.73339 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00157 0.00000 0.00005 0.00207 -0.00309 -0.00431 0.02935 0.00580 -0.00682 0.01167 -0.00943 -0.00297 -0.00614 -0.00241 0.00653 -0.00926 0.00000 -0.00028 -0.00331 0.00287 0.00000 0.00048 0.00000 0.00008 -0.00014 -0.00021 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00370 0.00001 -0.01068 0.00000 0.00000 0.00006 0.00223 0.00003 -0.00040 0.00000 0.00300 -0.00051 -0.00135 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22397 0.97530 1.00881 1.10689 0.90620 1.79511 1.78912 1.80267 0.22726 0.22775 0.22721 0.83307 0.75701 0.92334 0.78070 0.66140 0.93985 1.13242 0.85920 0.96198 0.89734 1.02271 1.16143 1.22782 0.18527 0.30785 0.44147 1.16048 0.82958 0.95824 0.76793 1.04496 0.81641 0.82888 0.15222 0.20818 0.22615 1.16049 0.82956 0.95871 0.77561 0.81615 1.05526 0.81621 0.20861 0.15345 0.22127 1.17440 0.81396 0.77343 0.31444 0.92526 0.74511 0.88145 -0.15516 -0.08151 0.21104 1.17437 0.81417 0.75709 0.53411 0.88888 0.95678 0.77431 0.02823 0.18149 0.24629 1.17433 0.81426 0.75361 0.47444 0.94850 0.87418 0.81273 0.13536 -0.04516 0.24148 1.17446 0.81407 0.76928 0.50157 0.73372 0.89083 0.88223 0.04340 0.02332 0.22533 1.17439 0.81390 0.75745 0.58462 0.90932 0.95513 0.74220 0.05157 0.16235 0.21990 1.17421 0.81425 0.74684 0.35290 0.88411 0.88435 0.88301 -0.11107 -0.16562 0.21698 1.17457 0.81369 0.78301 0.34059 0.93709 0.80042 0.79695 0.14044 0.24852 0.20868 1.17456 0.81365 0.78254 0.33378 0.80072 0.93668 0.79882 0.23520 0.13236 0.20368 0.50814 0.22009 0.50605 0.21337 0.50759 0.22253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N C C C C C C C C H H H 0.070469 -0.197488 0.006962 0.004685 0.397564 -0.355726 -0.183729 -0.058207 -0.370844 0.320034 -0.243960 -0.211986 0.271769 0.280580 0.269875 0.00000 2.25644097e+00 -1.97539521e+00 2.05750107e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7353 -5.0210 0.0523 7.6228 -84.9670 -75.4934 -75.5857 -3.4902 0.0024 -0.0289 -6.2850 3.1887 3.0963 -3.4902 0.0024 -0.0289 62.9751 -73.7977 -0.9518 -2.7862 -3.0424 0.2090 -29.3189 -4.7214 0.1480 -0.1652 -3351.2349 -857.2372 -78.1934 -200.6742 -5.3256 -55.1226 1.9070 -5.3950 2.1442 -605.4399 -519.1722 -158.8897 -0.0551 -1.6346 -23.0354 0 -950.6256443 4.38E-9 1.165E-4 -4.6727126,2.3706995,2.3020131,-2.5949146,0.001751,-0.0214715 C01 [X(C8H3Cl1N2O1)] 2.256441 -1.9753952 0.020575 @ -0.000083335 -0.000222288 0.000000698 0.000156181 0.000113846 0.000000174 0.000156159 0.000049971 0.000001040 -0.000019055 -0.000133228 -0.000000862 -0.000048928 -0.000253363 0.000000277 0.000029070 0.000071909 0.000000607 0.000076030 -0.000101567 -0.000000032 -0.000204673 0.000335168 -0.000002797 -0.000155305 0.000305701 -0.000002436 0.000157184 -0.000134710 -0.000000215 -0.000190113 -0.000062975 -0.000000315 0.000062146 0.000133807 0.000003140 0.000003869 -0.000018463 0.000000073 0.000013858 -0.000030797 -0.000000261 0.000046912 -0.000053012 0.000000911 175.55139999999994 AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000260858 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H3ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5248.inp" -scrdir="/scratch/" chk=000260858-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 000260858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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| 0.000461 0.000128 0.009202 0.003264 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.255286e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.7090140154 134 312 134 45 45 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.689846 0.000000 8.279984 5.653903 0.000000 5.037399 3.334672 4.445664 0.000000 3.908055 1.424770 4.942399 3.958035 0.000000 3.995097 2.296975 6.063991 5.316011 1.403848 0.000000 2.876035 2.301603 7.232106 5.634521 2.296127 1.433956 0.000000 1.758438 1.391989 6.974555 4.581895 2.248219 2.253768 1.390391 0.000000 5.150224 2.474887 3.532728 3.623511 1.426456 2.575004 3.701288 3.604636 0.000000 5.644876 3.027963 2.635983 2.633631 2.543051 3.868512 4.810371 4.376343 1.390681 0.000000 7.083278 4.459922 1.197035 3.495482 3.814118 5.014412 6.110243 5.790366 2.442824 1.438948 0.000000 5.134218 2.894055 3.512791 1.196468 3.106057 4.508287 5.087897 4.269884 2.504182 1.437612 2.439951 0.000000 5.022293 3.347323 6.211701 6.169638 2.220612 1.088694 2.257871 3.309790 2.977157 4.363307 5.289881 5.246345 0.000000 3.230778 3.345499 8.260675 6.677370 3.351782 2.269103 1.086527 2.213993 4.729411 5.883379 7.158495 6.168880 2.748051 0.000000 6.024961 3.422031 3.442175 4.628022 2.124808 2.795146 4.145276 4.368700 1.096432 2.124614 2.606406 3.460452 2.774668 5.063530 0.000000 C8H3ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:6,7,9,11,12,10,5,8,1,3,4,2/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:15ClON1N1C3C3C3C3C3C3C2C2HHH/rB:;;;s2;s5;s6;s1s2s7;s5;s9;s3s10;s4s10;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 1.7272521 0.4288251 0.3435355 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= 3403 NPrTT= 17651 LenC2= 3090 LenP2D= 10810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.62D-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= 129 129 129 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -950.456848259947 -950.374898582134 0.081949677813 -950.564413730480 -0.189515148346 -950.552151182435 0.012262548045 -950.594227065912 -0.042075883477 -950.624461651942 -0.030234586030 -950.625465808712 -0.001004156770 -950.625572419993 -0.000106611280 -950.625592209670 -0.000019789677 -950.625597780887 -0.000005571218 -950.625624846481 -0.000027065593 -950.625624300044 0.000000546437 -950.625624891014 -0.000000590970 -950.625624962758 -0.000000071744 -950.625625010847 -0.000000048090 -950.625625015939 -0.000000005092 -950.625625016152 -0.000000000213 -950.625625016238 -0.000000000086 -950.625625016246 -0.000000000009 -950.625625016 19 9.469716500497e+02 -3.522731789506e+03 9.814255004242e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145430. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.34D-15 2.08D-09 XBig12= 1.08D+03 3.06D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.34D-15 2.08D-09 XBig12= 3.17D+02 3.75D+00. 45 vectors produced by pass 2 Test12= 8.34D-15 2.08D-09 XBig12= 2.58D+00 3.32D-01. 45 vectors produced by pass 3 Test12= 8.34D-15 2.08D-09 XBig12= 4.96D-03 1.45D-02. 43 vectors produced by pass 4 Test12= 8.34D-15 2.08D-09 XBig12= 2.42D-06 2.08D-04. 17 vectors produced by pass 5 Test12= 8.34D-15 2.08D-09 XBig12= 6.11D-10 3.84D-06. 2 vectors produced by pass 6 Test12= 8.34D-15 2.08D-09 XBig12= 1.06D-13 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 242 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.618 11.182 123.802 -0.001 -0.001 41.802 512.340 57.762 297.482 -0.001 -0.002 59.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418.800S 2018-02-16T22:57:10.000+01:00 -100.76173 -18.88177 -14.03761 -14.03498 -10.05450 -10.01623 -10.00421 -9.98451 -9.97219 -9.96974 -9.96684 -9.96364 -9.24050 -7.06705 -7.05215 -7.05147 -1.07659 -0.86280 -0.85098 -0.84565 -0.80044 -0.78580 -0.72507 -0.64298 -0.60324 -0.56266 -0.55073 -0.51624 -0.47452 -0.45531 -0.42808 -0.42271 -0.41432 -0.38691 -0.37753 -0.34674 -0.33023 -0.32192 -0.32043 -0.32019 -0.31489 -0.30766 -0.30697 -0.29029 -0.23259 -0.14438 -0.05620 -0.05541 -0.04925 -0.02207 -0.01063 -0.00924 0.03434 0.06553 0.07473 0.08160 0.08645 0.10443 0.11068 0.15205 0.16596 0.19598 0.20970 0.21928 0.22139 0.25152 0.25849 0.27536 0.28042 0.28877 0.30331 0.30665 0.33058 0.33264 0.34135 0.35011 0.35475 0.36256 0.36845 0.38462 0.39919 0.41444 0.41762 0.43357 0.45616 0.46992 0.48232 0.51294 0.54532 0.58245 0.59096 0.59909 0.61040 0.62379 0.65501 0.65653 0.66659 0.67968 0.71046 0.71497 0.74910 0.80841 0.83575 0.85441 0.88238 0.90715 0.95870 0.98855 1.01503 1.06039 1.08589 1.10489 1.13470 1.27295 1.31002 1.31602 1.36215 1.68464 5.82532 5.84158 5.84878 8.81911 22.22468 22.35531 22.44090 22.52693 22.59187 22.60999 22.66688 22.69488 31.45317 31.47608 41.45969 217.73340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N C C C C C C C C H H H 0.070522 -0.197490 0.006970 0.004691 0.397633 -0.355743 -0.183794 -0.058205 -0.370859 0.319969 -0.243978 -0.211950 0.271775 0.280588 0.269872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C 0.070522 -0.197490 0.006970 0.004691 0.397633 -0.083968 0.096794 -0.058205 -0.100987 0.319969 -0.243978 -0.211950 0.00000 -2.06632194e+00 -2.17373643e+00 1.56062457e-05 2.17617807e+02 1.11824788e+01 1.23802303e+02 -8.02228466e-04 -7.17582166e-04 4.18020355e+01 -0.0023 -0.0018 -0.0008 1.7979 4.1152 6.0112 42.3791 71.4799 91.4988 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 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 42.3719 71.4795 91.4969 132.4495 169.2538 184.2620 241.9845 300.7282 363.5562 393.4006 429.8423 456.1590 486.1856 596.4795 596.6974 637.1298 660.1965 750.1466 788.7154 796.8217 872.0171 902.2730 910.0307 918.4306 1026.0154 1109.5499 1135.2488 1194.9810 1286.5667 1319.6122 1357.5936 1459.3257 1513.9558 1627.1674 2165.8885 2177.7792 3146.4159 3225.2950 3255.0871 11.6861 14.7473 6.7103 12.3053 13.1985 9.6417 7.7240 9.7150 4.5254 6.8262 10.2685 9.7742 11.0795 12.3441 4.9441 6.5031 4.8861 7.1696 6.3417 1.2453 1.3688 9.4799 6.2084 1.4268 1.3400 3.7666 4.1450 1.7074 6.5018 2.2693 2.2141 8.5582 6.0331 7.5170 12.6234 12.6340 1.0902 1.0963 1.1032 0.0124 0.0444 0.0331 0.1272 0.2228 0.1929 0.2665 0.5177 0.3524 0.6224 1.1178 1.1983 1.5430 2.5876 1.0372 1.5554 1.2548 2.3770 2.3243 0.4659 0.6133 4.5470 3.0293 0.7091 0.8311 2.7321 3.1474 1.4365 6.3409 2.3282 2.4043 10.7384 8.1473 11.7263 34.8898 35.3035 6.3593 6.7190 6.8873 0.2202 0.6368 0.0280 4.5670 0.4431 9.4358 1.2711 0.5136 0.3032 0.7607 12.3455 0.0003 4.7630 0.1942 0.0708 0.4869 4.1039 1.6388 11.7509 64.5306 1.9270 21.2994 0.3781 28.1346 46.5585 32.0141 13.2491 5.2645 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