Gaussian 09 GINC-KIMIK2031 CBGUSER 000104139 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 496.78710999999987 0 1 AuxInfo=1/0/N:12,6,7,8,11,10,9,1,2,3,5,4/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17IIIOOC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s2s6;s4s8;s5s7;s3s9s10;s6;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-678.inp" -scrdir="/scratch/" chk=000104139.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 127 16 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 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 (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 1 2 3 4 4 5 5 6 6 6 7 8 9 10 12 12 12 7 8 11 9 16 10 17 7 8 12 10 9 11 11 13 14 15 2.1161 2.1161 2.1114 1.3663 0.9725 1.3666 0.9725 1.3949 1.3948 1.5 1.3949 1.3949 1.3949 1.395 1.092 1.0919 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 8 1 1 6 2 2 6 4 4 8 5 5 7 3 3 9 6 6 6 13 13 14 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 17 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15 108.5597 108.5638 120.0064 119.9831 120.0105 120.5983 119.3988 120.0029 120.5893 119.4158 119.9948 120.0905 119.9015 120.008 120.1044 119.9018 119.9937 119.9967 120.0091 119.9942 113.5425 113.6324 110.2384 101.2821 108.8797 108.8334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 16 16 17 17 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 2 2 6 6 4 4 8 8 5 5 7 7 4 4 5 5 6 6 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 9 9 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 8 11 7 11 1 10 1 10 2 9 2 9 13 14 15 13 14 15 5 11 5 11 4 11 4 11 3 10 3 10 3 9 3 9 0.0154 -179.9943 -179.9932 -0.0124 179.9873 0.0047 -0.0178 179.9997 179.9968 -0.0047 0.0019 -179.9997 32.7435 147.8044 -89.7241 -147.2616 -32.2007 90.2708 -0.002 -179.9828 179.9808 0.0 -0.0112 179.9985 179.9903 0.0 0.0395 -179.9856 -179.9702 0.0047 -0.0107 -179.9856 179.9702 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 3160 NPrTT= 15273 LenC2= 3092 LenP2D= 11023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.55D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00777 0.01562 0.01994 0.02133 0.02139 0.02152 0.02153 0.02155 0.02156 0.02157 0.02165 0.02182 0.06883 0.07327 0.12265 0.13647 0.13681 0.15426 0.15995 0.16001 0.16062 0.16525 0.21050 0.24910 0.24995 0.24999 0.25000 0.25000 0.25316 0.30415 0.32766 0.34139 0.34466 0.34548 0.39756 0.42481 0.43070 0.45967 0.48090 0.48881 0.51489 0.51948 0.52788 0.52972 0.56295 RFO step: Lambda=-1.85632654D-06. 1 2 0.00118101 0.00000070 0.00000057 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 4.05619 4.09679 4.04441 2.62025 1.88455 2.61799 1.88613 2.68638 2.68763 2.86174 2.68492 2.68718 2.66951 2.67682 2.08063 2.08140 2.09229 1.93182 1.92587 2.04204 2.11809 2.12301 2.12631 2.03101 2.12564 2.11403 2.02976 2.13912 2.16903 2.04404 2.07012 2.05973 2.14035 2.08311 2.08202 2.09495 2.10620 1.93876 1.94722 1.93215 1.89326 1.87183 1.87782 -0.00392 3.14002 -3.14033 0.00095 -3.10376 0.01414 0.02927 -3.13601 3.10228 -0.01272 -0.03073 3.13746 0.51359 2.62842 -1.56406 -2.63696 -0.52213 1.56857 -0.02532 3.11657 3.13873 -0.00255 0.02739 -3.11658 -3.13959 -0.00038 0.00514 -3.13113 -3.13425 0.01267 -0.00562 3.13061 3.13566 -0.01130 0.00022 0.00004 0.00003 -0.00005 -0.00010 0.00004 -0.00012 0.00042 0.00006 0.00002 0.00021 0.00006 0.00019 -0.00007 -0.00002 0.00008 -0.00001 0.00020 0.00018 -0.00002 0.00040 -0.00038 0.00023 -0.00008 -0.00015 -0.00029 0.00019 0.00010 0.00008 0.00000 -0.00009 0.00017 -0.00024 0.00008 -0.00002 -0.00006 0.00008 0.00014 0.00001 0.00000 -0.00016 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00004 -0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00086 -0.00011 0.00011 -0.00013 -0.00004 -0.00015 0.00035 0.00008 -0.00007 0.00023 0.00048 0.00006 0.00004 0.00019 0.00030 -0.00005 -0.00007 -0.00010 0.00034 0.00019 -0.00053 0.00038 -0.00007 -0.00031 -0.00005 0.00043 -0.00036 -0.00024 0.00001 0.00023 0.00027 -0.00051 0.00024 0.00017 -0.00005 -0.00013 0.00010 -0.00011 0.00006 -0.00039 0.00023 0.00012 0.00017 0.00024 0.00006 0.00000 -0.00036 -0.00038 -0.00075 -0.00077 0.00072 0.00027 0.00112 0.00066 0.00120 0.00068 0.00080 0.00079 0.00027 0.00039 0.00014 0.00020 0.00016 0.00022 -0.00036 -0.00043 0.00007 0.00000 -0.00027 -0.00024 -0.00020 -0.00018 0.00016 0.00014 0.00010 0.00007 0.00125 0.00125 0.00034 -0.00020 -0.00006 0.00013 -0.00006 0.00031 0.00017 0.00017 0.00011 -0.00055 0.00023 -0.00019 -0.00025 -0.00020 0.00002 0.00126 0.00130 -0.00036 0.00069 -0.00033 0.00010 -0.00003 -0.00008 -0.00054 -0.00012 0.00065 0.00035 0.00018 -0.00053 0.00032 -0.00028 -0.00003 -0.00028 -0.00006 0.00034 0.00058 0.00021 0.00017 -0.00114 0.00010 0.00003 -0.00077 -0.00062 0.00001 -0.00014 0.00121 0.00070 0.00186 0.00134 -0.00099 -0.00060 -0.00165 -0.00125 -0.00061 -0.00151 -0.00122 0.00007 -0.00083 -0.00054 -0.00079 -0.00065 -0.00031 -0.00016 0.00049 0.00034 0.00010 -0.00005 0.00035 0.00049 0.00049 0.00063 -0.00024 -0.00038 -0.00039 -0.00053 0.00130 0.00039 0.00023 -0.00009 -0.00019 0.00009 -0.00021 0.00065 0.00025 0.00010 0.00034 -0.00007 0.00030 -0.00015 -0.00007 0.00010 -0.00003 0.00120 0.00120 -0.00002 0.00088 -0.00085 0.00048 -0.00010 -0.00039 -0.00059 0.00030 0.00029 0.00011 0.00019 -0.00029 0.00059 -0.00080 0.00020 -0.00010 -0.00011 0.00021 0.00068 0.00009 0.00023 -0.00153 0.00033 0.00015 -0.00060 -0.00038 0.00006 -0.00015 0.00085 0.00032 0.00110 0.00057 -0.00027 -0.00033 -0.00053 -0.00059 0.00059 -0.00083 -0.00042 0.00085 -0.00056 -0.00015 -0.00065 -0.00044 -0.00015 0.00005 0.00013 -0.00009 0.00017 -0.00005 0.00008 0.00024 0.00029 0.00045 -0.00007 -0.00024 -0.00029 -0.00045 4.05750 4.09718 4.04465 2.62016 1.88436 2.61808 1.88591 2.68703 2.68788 2.86184 2.68526 2.68711 2.66981 2.67667 2.08057 2.08150 2.09225 1.93302 1.92707 2.04202 2.11897 2.12216 2.12679 2.03091 2.12524 2.11344 2.03006 2.13940 2.16914 2.04422 2.06982 2.06032 2.13955 2.08331 2.08192 2.09484 2.10641 1.93944 1.94731 1.93238 1.89173 1.87217 1.87797 -0.00453 3.13963 -3.14027 0.00080 -3.10291 0.01446 0.03037 -3.13544 3.10201 -0.01305 -0.03126 3.13687 0.51418 2.62760 -1.56448 -2.63611 -0.52269 1.56842 -0.02597 3.11613 3.13859 -0.00250 0.02752 -3.11667 -3.13942 -0.00043 0.00521 -3.13089 -3.13396 0.01312 -0.00569 3.13037 3.13537 -0.01175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000121 0.003589 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694744e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 6 7 8 9 10 12 12 12 7 8 11 9 16 10 17 7 8 12 10 9 11 11 13 14 15 2.1464 2.1679 2.1402 1.3866 0.9973 1.3854 0.9981 1.4216 1.4222 1.5144 1.4208 1.422 1.4126 1.4165 1.101 1.1014 1.1072 -DE/DX = 0.0002|-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 = 0.0004|-DE/DX = 0.0001|-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 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 9 10 7 7 8 1 1 6 2 2 6 4 4 8 5 5 7 3 3 9 6 6 6 13 13 14 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 17 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15 110.6854 110.3443 117.0005 121.3579 121.6397 121.8288 116.3682 121.79 121.1247 116.2966 122.5624 124.2763 117.1146 118.6089 118.0139 122.6328 119.3533 119.291 120.0317 120.6766 111.0828 111.5674 110.7038 108.4757 107.2482 107.591 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 16 16 17 17 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 2 2 6 6 4 4 8 8 5 5 7 4 4 5 5 6 6 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 9 9 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 8 11 7 11 1 10 1 10 2 9 2 9 13 14 15 13 14 15 5 11 5 11 4 11 4 11 3 10 3 10 3 9 3 -0.2247 179.9098 -179.9278 0.0542 -177.8325 0.8102 1.6768 -179.6804 177.7474 -0.729 -1.7604 179.7631 29.4266 150.5975 -89.614 -151.0869 -29.9159 89.8725 -1.4508 178.5666 179.8363 -0.1464 1.5694 -178.567 -179.8854 -0.0218 0.2943 -179.4007 -179.579 0.7259 -0.322 179.3708 179.6598 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496.78710999999987 AuxInfo=1/0/N:12,6,7,8,11,10,9,1,2,3,5,4/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17IIIOOC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s2s6;s4s8;s5s7;s3s9s10;s6;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.102811 0.000000 6.066336 6.066215 0.000000 6.272028 3.188507 3.197214 0.000000 3.188481 6.272556 3.197749 4.780609 0.000000 3.070639 3.070328 4.901209 3.664079 3.664715 0.000000 2.116121 4.384276 4.374026 4.155990 2.392848 1.394922 0.000000 4.384370 2.116074 4.373932 2.392407 4.156563 1.394750 2.416004 0.000000 4.905744 3.053352 3.057589 1.366305 3.663156 2.415847 2.789687 1.394902 0.000000 3.053145 4.905954 3.057841 3.662871 1.366621 2.416094 1.394902 2.789944 2.416104 0.000000 4.372310 4.372451 2.111404 2.390160 2.390513 2.789804 2.416070 2.416168 1.394935 1.395023 0.000000 3.263726 3.263945 6.401212 4.899902 4.900138 1.500003 2.507416 2.507615 3.789966 3.789928 4.289808 0.000000 2.777547 4.242114 6.910104 5.740871 4.990743 2.179681 2.713208 3.381087 4.552325 4.080927 4.830722 1.092001 0.000000 4.245337 2.773875 6.911707 4.990117 5.744159 2.180645 3.383498 2.712828 4.081281 4.554817 4.832296 1.091851 1.688528 0.000000 3.563621 3.572179 6.857613 5.335957 5.331839 2.141470 3.023119 3.027261 4.277486 4.274639 4.780386 1.095150 1.779260 1.778624 0.000000 6.649975 2.477687 4.169714 0.972509 5.548051 3.780535 4.560625 2.392241 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4.628610 4.114516 4.883646 1.101022 0.000000 4.398102 2.861382 6.994890 5.102257 5.807029 2.175484 3.429244 2.732989 4.132812 4.623019 4.889921 1.101427 1.787178 0.000000 3.678146 3.680658 6.992020 5.494126 5.407094 2.169039 3.086799 3.092833 4.381116 4.370829 4.883350 1.107190 1.777931 1.782167 0.000000 6.831110 2.591326 4.149940 0.997261 5.670204 3.966310 4.695779 2.551202 1.973325 4.427630 3.236491 5.012596 5.928516 4.876670 5.418633 0.000000 4.099729 6.794701 2.636072 4.796920 0.998095 4.449073 3.248909 4.668375 3.913605 1.968993 2.509444 5.794198 5.899868 6.574189 6.241207 5.712467 0.000000 0.1936313 0.1824369 0.0939964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3160 NPrTT= 15273 LenC2= 3087 LenP2D= 10932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.14D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -453.746089565928 -453.806697143210 -0.060607577282 -453.904941892638 -0.098244749428 -453.905939062684 -0.000997170046 -453.910828044825 -0.004888982141 -453.911413193180 -0.000585148355 -453.911428088360 -0.000014895180 -453.911432242393 -0.000004154034 -453.911432361785 -0.000000119392 -453.911432427954 -0.000000066169 -453.911432428948 -0.000000000994 -453.911432429464 -0.000000000516 -453.911432429500 -0.000000000036 -453.911432429493 0.000000000007 -453.911432429497 -0.000000000004 -453.911432429 15 4.286905464301e+02 -2.235488197822e+03 7.578085593162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983648. IVT= 73247 IEndB= 73247 NGot= 939524096 MDV= 899743434 LenX= 899743434 LenY= 899725304 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.40083542e-01 7.05736527e-01 1.12150857e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 53 53 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.001721661 -0.010970790 -0.000953003 -0.004400934 0.013902677 -0.000934262 0.009637134 0.003819862 0.000007291 0.029387464 -0.006095835 0.000109420 -0.019994271 -0.019457243 -0.000013489 -0.028439494 0.000030001 0.003678388 -0.004382597 -0.007863539 0.000580703 -0.006847650 -0.006385139 0.000573419 0.006061109 0.011155087 -0.000750220 0.008436102 -0.009174744 -0.000574954 0.005624205 0.011225832 0.000229469 -0.009534249 0.000207612 0.007684945 0.001739530 -0.010944028 -0.002529894 0.001349309 0.011378563 -0.001792298 -0.004873751 -0.000495599 -0.005354424 -0.009545085 0.021305513 -0.000006582 0.024061520 -0.001638229 0.000045491 0.029387464 0.010082251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.923300187596 -453.923329182628 -0.000028995032 -453.923325749908 0.000003432719 -453.923330560421 -0.000004810513 -453.923330677820 -0.000000117399 -453.923330711097 -0.000000033277 -453.923330711936 -0.000000000839 -453.923330712153 -0.000000000218 -453.923330712168 -0.000000000015 -453.923330712163 0.000000000005 -453.923330712 10 4.279920654377e+02 -2.215555104927e+03 7.483273113575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983648. IVT= 73247 IEndB= 73247 NGot= 939524096 MDV= 899743434 LenX= 899743434 LenY= 899725304 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= 8911 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 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 -18.817329 -18.813794 -10.008609 -10.005616 -9.974385 -9.972226 -9.965835 -9.959888 -9.908078 -1.002754 -0.999000 -0.817864 -0.745163 -0.723198 -0.682162 -0.664272 -0.644307 -0.626519 -0.572394 -0.570481 -0.524568 -0.481359 -0.472767 -0.412762 -0.411563 -0.385594 -0.381789 -0.367348 -0.362251 -0.357584 -0.345104 -0.333139 -0.325632 -0.299049 -0.277491 -0.272668 -0.269314 -0.258498 -0.245742 -0.232777 -0.218250 -0.205567 -0.111422 -0.073775 -0.062175 -0.061345 -0.050684 0.009096 0.015951 0.027776 0.028898 0.036774 0.045541 0.046594 0.049946 0.052161 0.060630 0.073466 0.074761 0.125387 0.129334 0.142255 0.156608 0.167306 0.184450 0.198061 0.225422 0.234356 0.241335 0.258652 0.274377 0.279851 0.328107 0.335884 0.338616 0.344321 0.365827 0.375094 0.382413 0.386700 0.396578 0.406176 0.417203 0.432587 0.457350 0.464595 0.487871 0.503828 0.510337 0.513475 0.539994 0.597130 0.644858 0.666712 0.672468 0.703753 0.705472 0.735968 0.759294 0.767162 0.779151 0.796117 0.841798 0.845961 0.889739 0.941646 0.944008 0.974268 1.008121 1.026743 1.059906 1.065197 1.109256 1.134333 1.174209 1.218036 1.230534 1.239427 1.325747 1.688042 1.755473 12.917188 13.762557 13.981288 22.227236 22.510045 22.525378 22.620362 22.638236 22.651981 22.782645 41.491045 41.525399 29.116007 29.115965 15.956313 15.956293 15.956502 15.955828 15.956434 15.956362 15.955120 2.554866 2.574482 1.564888 1.425620 1.401260 1.034514 0.714773 0.994100 1.256207 1.529139 1.609475 1.568549 1.716050 1.534484 1.086060 1.064555 1.308643 1.095596 1.282106 1.663890 1.660519 1.309619 1.888581 1.550814 1.280373 1.189941 0.852539 0.654036 0.696398 0.719128 0.667155 1.247773 1.375075 1.290015 1.317512 1.481471 1.379670 1.800170 0.723157 0.854729 0.239010 0.424511 0.464473 0.219210 0.385708 0.430379 0.218905 0.573157 1.953158 1.049472 1.529770 1.375727 1.462186 2.162569 1.368225 1.102379 1.861444 1.333291 1.237023 1.394640 1.365207 1.401910 1.284842 1.615015 1.424721 1.612971 1.654236 1.451870 2.712719 2.499181 2.422660 2.165189 1.681636 1.533855 1.784543 1.863353 1.652106 1.985396 1.943587 1.685691 1.852591 3.625170 2.850851 2.373193 1.805666 2.250337 2.576226 1.939508 1.548381 2.006103 1.238736 1.253841 2.385753 2.920178 3.028160 2.491583 2.818655 2.418587 2.465187 2.736640 2.784142 2.553532 2.590984 2.501896 2.925119 2.614743 2.025029 2.130591 2.190941 2.347625 5.067101 5.163480 2.843252 2.941672 2.976221 57.383310 57.384826 57.371755 57.386930 57.361582 57.355816 57.375799 105.846024 105.844188 4.279920654377D+02 PT571.400S 2017-07-28T23:34:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I I O O C C C C C C C H H H H H 0.158352 0.160330 0.196838 -0.387060 -0.377606 0.802342 -0.856022 -0.931365 0.771016 0.776350 -0.889625 -0.835368 0.252673 0.240189 0.271703 0.326420 0.320833 0.00000 -9.97223 -9.96583 -9.95989 -9.90808 -1.00275 -0.99900 -0.81786 -0.74516 -0.72320 -0.68216 -0.66427 -0.64431 -0.62652 -0.57239 -0.57048 -0.52457 -0.48136 -0.47277 -0.41276 -0.41156 -0.38559 -0.38179 -0.36735 -0.36225 -0.35758 -0.34510 -0.33314 -0.32563 -0.29905 -0.27749 -0.27267 -0.26931 -0.25850 -0.24574 -0.23278 -0.21825 -0.20557 -0.11142 -0.07377 -0.06218 -0.06135 -0.05068 0.00910 0.01595 0.02778 0.02890 0.03677 0.04554 0.04659 0.04995 0.05216 0.06063 0.07347 0.07476 0.12539 0.12933 0.14226 0.15661 0.16731 0.18445 0.19806 0.22542 0.23436 0.24134 0.25865 0.27438 0.27985 0.32811 0.33588 0.33862 0.34432 0.36583 0.37509 0.38241 0.38670 0.39658 0.40618 0.41720 0.43259 0.45735 0.46459 0.48787 0.50383 0.51034 0.51348 0.53999 0.59713 0.64486 0.66671 0.67247 0.70375 0.70547 0.73597 0.75929 0.76716 0.77915 0.79612 0.84180 0.84596 0.88974 0.94165 0.94401 0.97427 1.00812 1.02674 1.05991 1.06520 1.10926 1.13433 1.17421 1.21804 1.23053 1.23943 1.32575 1.68804 1.75547 12.91719 13.76256 13.98129 22.22724 22.51004 22.52538 22.62036 22.63824 22.65198 22.78264 41.49104 41.52540 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 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 -18.81733 -18.81379 -10.00861 -10.00562 -9.97439 -9.97223 -9.96583 -9.95989 -9.90808 -1.00275 -0.99900 -0.81786 -0.74516 -0.72320 -0.68216 -0.66427 -0.64431 -0.62652 -0.57239 -0.57048 -0.52457 -0.48136 -0.47277 -0.41276 -0.41156 -0.38559 -0.38179 -0.36735 -0.36225 -0.35758 -0.34510 -0.33314 -0.32563 -0.29905 -0.27749 -0.27267 -0.26931 -0.25850 -0.24574 -0.23278 -0.21825 -0.20557 -0.11142 -0.07377 -0.06218 -0.06135 -0.05068 0.00910 0.01595 0.02778 0.02890 0.03677 0.04554 0.04659 0.04995 0.05216 0.06063 0.07347 0.07476 0.12539 0.12933 0.14226 0.15661 0.16731 0.18445 0.19806 0.22542 0.23436 0.24134 0.25865 0.27438 0.27985 0.32811 0.33588 0.33862 0.34432 0.36583 0.37509 0.38241 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03645 0.96190 1.00099 0.76415 1.05690 0.70139 0.39968 0.84805 0.03362 0.01052 0.03211 1.03915 0.97155 0.98250 0.77775 1.06662 0.70961 0.41214 0.85851 0.01823 0.01077 0.02717 1.03792 0.96857 0.68726 1.06480 1.06863 0.27885 0.80399 0.85144 0.00823 0.02410 0.02806 1.13231 0.85941 0.94986 0.90113 1.17266 0.98067 1.30402 0.38556 0.19288 0.51759 1.13231 0.85939 0.95100 0.90146 1.04729 1.10645 1.30135 0.23043 0.34770 0.51624 1.17442 0.81397 0.75949 0.36690 0.91962 0.88255 0.76761 -0.07345 -0.45818 0.15525 1.17443 0.81395 0.72507 0.79317 0.86666 0.81126 0.87280 0.24106 0.19228 0.31470 1.17444 0.81396 0.72411 0.77874 0.85719 0.79152 0.89754 0.19682 0.21846 0.33455 1.17440 0.81399 0.77349 0.25184 0.89438 0.82459 0.82714 -0.29803 -0.08399 0.15429 1.17441 0.81398 0.77373 0.25155 0.90589 0.81583 0.82168 -0.32398 -0.09443 0.15580 1.17437 0.81405 0.72136 0.77768 0.76534 0.90775 0.90107 0.08651 0.28762 0.33423 1.17417 0.81428 0.72357 0.73460 0.84796 0.95762 0.93481 0.12654 0.26235 0.23450 0.50620 0.24454 0.50781 0.25297 0.50376 0.23195 0.47088 0.18471 0.47088 0.18720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I I O O C C C C C C C H H H H H 0.154244 0.126001 0.178146 -0.396081 -0.393625 0.691830 -0.805379 -0.787328 0.667898 0.705554 -0.769985 -0.810391 0.249267 0.239219 0.264297 0.344416 0.341918 0.00000 -2.40136813e-01 6.41175169e-01 -1.92560038e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6104 1.6297 -0.0489 1.7409 -102.5986 -109.3247 -117.2452 -5.1117 0.1077 -0.0312 7.1242 0.3981 -7.5224 -5.1117 0.1077 -0.0312 24.5119 36.2317 2.9513 -13.1860 -22.0457 1.1311 -0.3278 -1.6812 0.5725 0.0388 -2856.5144 -2919.0821 -183.3693 -59.0633 -10.2435 4.8745 -0.1755 -9.5292 0.1463 -988.6603 -570.4613 -585.6482 0.0133 -2.9428 0.5073 0 -453.9233307 5.849E-9 1.155E-4 5.2967001,0.2960141,-5.5927142,-3.8003973,0.0800355,-0.0231948 C01 [X(C7H5I3O2)] -0.2401368 0.6411752 -0.019256 @ -0.000028604 -0.000228422 -0.000033336 -0.000124297 -0.000015765 0.000004429 0.000033939 -0.000007630 0.000002626 -0.000209279 0.000006416 0.000022778 0.000328799 0.000182703 0.000004452 -0.000252934 0.000081696 -0.000016573 0.000048382 -0.000115831 0.000040474 0.000111029 0.000026400 -0.000000782 0.000084295 0.000246292 -0.000025413 -0.000029588 0.000026015 -0.000027269 0.000022691 -0.000290534 0.000013881 0.000144371 0.000086683 -0.000197399 -0.000095634 0.000114954 0.000095082 -0.000071829 0.000000066 0.000125797 0.000002269 0.000019568 0.000007179 0.000145517 -0.000019278 -0.000009819 -0.000109126 -0.000113332 -0.000006105 496.78710999999987 AuxInfo=1/0/N:12,6,7,8,11,10,9,1,2,3,5,4/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17IIIOOC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s2s6;s4s8;s5s7;s3s9s10;s6;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000104139 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5I3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 496.78710999999987 0 1 AuxInfo=1/0/N:12,6,7,8,11,10,9,1,2,3,5,4/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17IIIOOC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s2s6;s4s8;s5s7;s3s9s10;s6;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1054.inp" -scrdir="/scratch/" chk=000104139-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 000104139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 127 16 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 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 (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| 0.000371 0.000126 0.058163 0.012740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.765445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.3124101831 133 293 133 42 42 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496.78710999999987 AuxInfo=1/0/N:12,6,7,8,11,10,9,1,2,3,5,4/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17IIIOOC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s2s6;s4s8;s5s7;s3s9s10;s6;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.266603 0.000000 6.104146 6.109612 0.000000 6.360583 3.262634 3.155718 0.000000 3.105006 6.367257 3.306707 4.846258 0.000000 3.137916 3.148046 5.004364 3.782532 3.723728 0.000000 2.146444 4.462174 4.437840 4.219042 2.405609 1.421572 0.000000 4.448097 2.167930 4.423387 2.483047 4.200877 1.422233 2.424748 0.000000 4.977602 3.074645 3.087781 1.386574 3.740495 2.494355 2.833829 1.421995 0.000000 3.055294 4.982297 3.101863 3.697622 1.385382 2.483462 1.420796 2.816434 2.458434 0.000000 4.402912 4.414890 2.140211 2.388227 2.458103 2.864180 2.449138 2.437487 1.412644 1.416514 0.000000 3.383766 3.385329 6.518704 5.047345 4.964452 1.514368 2.560218 2.564314 3.883430 3.873562 4.378540 0.000000 2.852233 4.402077 6.990148 5.873940 4.987800 2.169127 2.716632 3.428734 4.628611 4.114516 4.883646 1.101022 0.000000 4.398102 2.861383 6.994890 5.102257 5.807029 2.175484 3.429245 2.732989 4.132813 4.623020 4.889921 1.101429 1.787179 0.000000 3.678146 3.680658 6.992020 5.494125 5.407094 2.169038 3.086799 3.092833 4.381116 4.370829 4.883350 1.107190 1.777932 1.782168 0.000000 6.831110 2.591326 4.149940 0.997260 5.670204 3.966310 4.695779 2.551202 1.973325 4.427630 3.236491 5.012596 5.928516 4.876670 5.418632 0.000000 4.099729 6.794702 2.636073 4.796921 0.998095 4.449074 3.248908 4.668375 3.913605 1.968992 2.509444 5.794197 5.899869 6.574190 6.241207 5.712467 0.000000 C7H5I3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496.78710999999987 AuxInfo=1/0/N:12,6,7,8,11,10,9,1,2,3,5,4/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17IIIOOC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s2s6;s4s8;s5s7;s3s9s10;s6;s12;s12;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.1936313 0.1824369 0.0939964 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= 3160 NPrTT= 15273 LenC2= 3087 LenP2D= 10932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.14D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -453.776763451056 -453.829895554768 -0.053132103712 -453.915610583241 -0.085715028473 -453.916956183865 -0.001345600624 -453.922538778758 -0.005582594893 -453.923304055577 -0.000765276819 -453.923317935572 -0.000013879995 -453.923324350464 -0.000006414893 -453.923324485812 -0.000000135348 -453.923324573020 -0.000000087208 -453.923324573877 -0.000000000857 -453.923324574481 -0.000000000604 -453.923324574536 -0.000000000055 -453.923324574539 -0.000000000003 -453.923324574541 -0.000000000002 -453.923324575 15 4.279921213240e+02 -2.215555309985e+03 7.483274539033e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983860. IVT= 73459 IEndB= 73459 NGot= 939524096 MDV= 899743222 LenX= 899743222 LenY= 899725092 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523789 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40915776. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 4.53D+02 9.94D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 9.63D+01 2.04D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 6.82D-01 1.56D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 9.15D-04 3.19D-03. 46 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 2.19D-07 5.96D-05. 13 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 2.68D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 7.37D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 268 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.638 1.278 210.883 -0.051 -0.215 48.264 408.223 6.989 373.133 -0.119 -0.241 69.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.900S 2017-07-28T23:37:35.000+02:00 -18.81733 -18.81379 -10.00861 -10.00562 -9.97438 -9.97222 -9.96583 -9.95989 -9.90808 -1.00275 -0.99900 -0.81786 -0.74516 -0.72320 -0.68216 -0.66427 -0.64431 -0.62652 -0.57239 -0.57048 -0.52457 -0.48136 -0.47276 -0.41276 -0.41156 -0.38559 -0.38179 -0.36735 -0.36225 -0.35758 -0.34510 -0.33314 -0.32563 -0.29905 -0.27748 -0.27267 -0.26931 -0.25849 -0.24574 -0.23278 -0.21825 -0.20557 -0.11142 -0.07377 -0.06217 -0.06135 -0.05068 0.00910 0.01595 0.02778 0.02890 0.03678 0.04555 0.04659 0.04995 0.05217 0.06063 0.07347 0.07477 0.12538 0.12933 0.14226 0.15661 0.16731 0.18445 0.19807 0.22543 0.23436 0.24134 0.25865 0.27437 0.27986 0.32812 0.33588 0.33862 0.34432 0.36583 0.37509 0.38241 0.38670 0.39658 0.40617 0.41720 0.43259 0.45736 0.46458 0.48787 0.50385 0.51034 0.51346 0.54000 0.59714 0.64485 0.66674 0.67247 0.70375 0.70547 0.73598 0.75929 0.76719 0.77915 0.79612 0.84180 0.84596 0.88974 0.94165 0.94402 0.97426 1.00811 1.02675 1.05991 1.06519 1.10929 1.13433 1.17421 1.21801 1.23054 1.23944 1.32574 1.68804 1.75547 12.91720 13.76256 13.98129 22.22724 22.51005 22.52538 22.62036 22.63824 22.65198 22.78265 41.49105 41.52540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I I O O C C C C C C C H H H H H 0.154306 0.125984 0.178072 -0.396073 -0.393633 0.691939 -0.805509 -0.787220 0.667743 0.705516 -0.769842 -0.810395 0.249267 0.239212 0.264296 0.344419 0.341920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I I O O C C C C C C C 0.154306 0.125984 0.178072 -0.051655 -0.051713 0.691939 -0.805509 -0.787220 0.667743 0.705516 -0.769842 -0.057620 0.00000 6.50332258e-01 -2.13615848e-01 1.68227964e-02 2.17638334e+02 1.27798375e+00 2.10882729e+02 -5.11792990e-02 -2.14906084e-01 4.82639060e+01 -99.5128 -6.3861 -5.2514 -0.0006 -0.0005 -0.0005 1.7866 66.7467 70.1908 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 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 -99.5030 66.7448 70.1876 72.9497 94.4151 103.3463 162.3699 197.4191 238.8998 240.3011 264.3862 309.0277 329.3602 373.3830 380.4410 438.2512 458.2218 571.7956 586.0260 595.8576 611.8036 625.8616 650.0198 787.6453 985.8815 993.5556 1009.8339 1035.4560 1052.5073 1184.3119 1195.5106 1337.6325 1348.3347 1394.4527 1401.4753 1418.8407 1462.6346 1470.4695 1551.3755 1567.6045 2987.9664 3076.6777 3111.3593 3417.8121 3430.2920 1.0961 4.7896 9.0239 9.2525 51.4876 41.1883 105.7886 5.1497 10.1404 9.7233 5.1526 6.1062 9.6163 2.9684 5.4149 1.1194 1.1139 6.3388 5.3441 7.4125 7.8267 5.3624 11.1449 8.6710 2.3393 6.6095 10.2148 1.5378 2.7658 1.4336 1.5693 10.8697 6.5100 2.4819 1.6037 3.4697 1.1293 1.0705 7.4112 7.2637 1.0415 1.0921 1.0991 1.0647 1.0647 0.0064 0.0126 0.0262 0.0290 0.2704 0.2592 1.6432 0.1183 0.3410 0.3308 0.2122 0.3436 0.6146 0.2438 0.4618 0.1267 0.1378 1.2211 1.0813 1.5506 1.7261 1.2376 2.7745 3.1694 1.3397 3.8442 6.1373 0.9715 1.8052 1.1847 1.3215 11.4589 6.9732 2.8434 1.8558 4.1154 1.4234 1.3638 10.5093 10.5167 5.4786 6.0908 6.2688 7.3278 7.3813 0.4557 0.0662 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