Gaussian 09 GINC-KIMIK2030 CBGUSER 000230103 EM64L-G09RevD.01 4-Jan-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 272.9842699999999 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-602.inp" -scrdir="/scratch/" chk=000230103.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 000230103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 7 7 8 9 10 10 11 12 12 12 9 6 12 5 5 7 8 9 8 10 13 11 11 14 15 16 17 18 2.1022 1.3827 1.4541 1.2193 1.2184 1.4885 1.4065 1.4025 1.3959 1.4024 1.0963 1.3966 1.3971 1.0957 1.0951 1.0929 1.095 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 3 3 4 2 2 8 5 5 8 6 6 7 1 1 6 7 7 11 9 9 10 2 2 2 16 16 17 2 5 5 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 12 4 7 7 8 9 9 8 10 10 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 115.2179 125.1736 117.3017 117.5243 115.9203 123.1525 120.6535 119.1768 119.2157 121.6072 118.3977 120.0789 121.5187 122.3983 117.7186 119.864 119.1672 119.9945 120.8377 120.3091 120.3834 119.3066 109.461 111.0877 101.4193 112.0707 111.3919 110.927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 12 12 6 6 6 3 3 4 4 2 2 9 9 2 2 8 8 5 5 10 10 5 5 8 8 1 1 6 6 7 7 14 14 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 8 9 16 17 18 8 10 8 10 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 10 15 10 15 9 15 9 15 -106.5719 79.4134 65.2724 -59.0177 -176.9506 -177.9975 2.2152 2.1946 -177.5927 -174.094 5.1294 0.0817 179.305 -4.4254 173.9467 -178.1668 0.2053 179.8485 0.6369 -0.3695 -179.5811 -179.8531 -0.1328 0.365 -179.9147 178.2353 -1.4179 -0.212 -179.8652 -0.0675 179.5894 -179.7853 -0.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3486 NPrTT= 17833 LenC2= 3313 LenP2D= 11808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 5.20D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.00654 0.01490 0.01645 0.01897 0.02076 0.02097 0.02105 0.02145 0.02179 0.02329 0.02654 0.09763 0.09860 0.10746 0.14048 0.15426 0.15842 0.15993 0.16234 0.16623 0.17440 0.20714 0.22107 0.22998 0.24520 0.24982 0.25113 0.25439 0.26920 0.28984 0.33646 0.33952 0.34138 0.34234 0.34259 0.34644 0.38189 0.40007 0.41480 0.42199 0.43877 0.45659 0.46944 0.47920 0.50771 0.66148 0.95906 RFO step: Lambda=-3.18267390D-06. 1 2 3 0.00209489 0.00000603 0.00000000 0.00000306 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 4.02942 2.61959 2.77700 2.43904 2.44350 2.80430 2.67263 2.69896 2.66530 2.66113 2.06391 2.66460 2.66606 2.06333 2.06584 2.09117 2.09090 2.07614 2.06277 2.16364 2.05981 2.05973 2.16338 2.04082 2.07897 2.06187 2.07964 2.14168 2.07589 2.13634 2.07095 2.08596 2.09333 2.10389 2.05929 2.09823 2.12566 2.10663 2.08599 2.09056 1.93867 1.93701 1.82807 1.91984 1.91900 1.91945 0.00720 -3.13958 1.06575 -1.07592 3.13666 3.13917 -0.00296 -0.00229 3.13877 3.13955 -0.00184 0.00325 -3.13814 0.00309 -3.14093 3.13976 -0.00426 3.14029 -0.00149 -0.00074 3.14065 3.14132 -0.00024 -0.00084 3.14080 -3.14132 0.00078 0.00271 -3.13838 -0.00015 3.14093 3.14140 -0.00070 -0.00005 0.00047 0.00049 0.00032 0.00005 -0.00064 -0.00024 -0.00019 -0.00013 0.00007 0.00016 0.00001 -0.00015 0.00005 -0.00001 -0.00022 -0.00013 0.00007 -0.00024 0.00041 -0.00010 -0.00031 -0.00015 0.00004 0.00011 -0.00011 0.00004 0.00006 -0.00008 0.00007 0.00001 0.00012 -0.00011 0.00000 -0.00005 -0.00001 0.00006 -0.00004 0.00003 0.00001 -0.00015 0.00008 0.00001 0.00008 0.00002 -0.00005 -0.00012 0.00004 0.00004 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00007 0.00005 -0.00010 -0.00011 -0.00007 -0.00003 0.00008 0.00012 0.00002 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00006 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00018 -0.00038 -0.00014 0.00003 0.00006 -0.00035 -0.00003 -0.00002 0.00010 0.00006 0.00005 0.00005 0.00000 0.00002 0.00000 0.00017 0.00005 -0.00003 -0.00017 0.00024 -0.00008 -0.00016 0.00022 -0.00025 0.00003 -0.00005 0.00010 -0.00005 0.00000 0.00003 -0.00004 -0.00025 0.00025 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00015 0.00017 -0.00019 0.00003 0.00016 -0.00152 -0.00053 -0.00130 -0.00094 -0.00116 0.00012 0.00006 0.00042 0.00036 0.00083 0.00027 -0.00019 -0.00074 -0.00135 -0.00084 -0.00041 0.00010 0.00009 0.00063 0.00015 0.00069 0.00003 -0.00008 -0.00003 -0.00014 0.00054 0.00050 0.00002 -0.00001 -0.00006 -0.00002 0.00005 0.00009 0.00015 0.00172 0.00149 0.00044 0.00013 -0.00047 -0.00040 -0.00047 -0.00045 0.00017 0.00032 0.00013 -0.00021 0.00008 -0.00005 -0.00079 -0.00031 0.00027 -0.00070 0.00086 -0.00014 -0.00072 -0.00079 0.00048 0.00033 -0.00031 -0.00004 0.00035 -0.00032 0.00013 0.00019 0.00074 -0.00072 -0.00001 -0.00022 0.00001 0.00021 -0.00011 0.00005 0.00006 -0.00060 0.00053 -0.00043 0.00098 -0.00009 -0.00048 -0.00576 -0.00067 0.00453 0.00332 0.00387 0.00166 0.00166 0.00105 0.00105 0.00182 0.00204 -0.00337 -0.00315 -0.00138 -0.00054 0.00345 0.00428 0.00058 0.00037 0.00058 0.00037 0.00137 0.00083 0.00136 0.00082 -0.00151 -0.00154 -0.00236 -0.00239 -0.00046 -0.00043 0.00009 0.00012 -0.00003 0.00134 0.00135 0.00047 0.00019 -0.00083 -0.00043 -0.00049 -0.00035 0.00023 0.00037 0.00018 -0.00021 0.00010 -0.00005 -0.00062 -0.00026 0.00024 -0.00087 0.00110 -0.00022 -0.00088 -0.00058 0.00023 0.00036 -0.00037 0.00007 0.00030 -0.00032 0.00017 0.00015 0.00049 -0.00047 -0.00001 -0.00020 -0.00003 0.00023 -0.00012 0.00007 0.00005 -0.00061 0.00039 -0.00026 0.00079 -0.00005 -0.00032 -0.00728 -0.00120 0.00323 0.00238 0.00271 0.00178 0.00171 0.00147 0.00141 0.00265 0.00231 -0.00355 -0.00390 -0.00273 -0.00138 0.00304 0.00439 0.00067 0.00100 0.00073 0.00106 0.00140 0.00075 0.00133 0.00068 -0.00098 -0.00104 -0.00234 -0.00240 -0.00052 -0.00045 0.00014 0.00021 4.02940 2.62094 2.77834 2.43951 2.44368 2.80347 2.67220 2.69848 2.66495 2.66136 2.06428 2.66477 2.66585 2.06344 2.06579 2.09055 2.09064 2.07638 2.06190 2.16474 2.05960 2.05885 2.16280 2.04105 2.07933 2.06150 2.07970 2.14198 2.07557 2.13651 2.07110 2.08645 2.09286 2.10388 2.05910 2.09820 2.12589 2.10651 2.08606 2.09061 1.93806 1.93740 1.82782 1.92063 1.91894 1.91913 -0.00008 -3.14078 1.06898 -1.07354 3.13937 3.14094 -0.00124 -0.00082 3.14018 -3.14099 0.00046 -0.00031 3.14115 0.00035 3.14088 -3.14039 0.00013 3.14096 -0.00050 -0.00001 -3.14147 -3.14047 0.00051 0.00050 3.14148 3.14089 -0.00026 0.00037 -3.14078 -0.00067 3.14048 3.14154 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000639 0.000149 0.006870 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.835626e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 7 7 8 9 10 10 11 12 12 12 9 6 12 5 5 7 8 9 8 10 13 11 11 14 15 16 17 18 2.1323 1.3862 1.4695 1.2907 1.293 1.484 1.4143 1.4282 1.4104 1.4082 1.0922 1.41 1.4108 1.0919 1.0932 1.1066 1.1065 1.0986 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 3 3 4 2 2 8 5 5 8 6 6 7 1 1 6 7 7 11 9 9 10 2 2 2 16 16 17 2 5 5 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 12 4 7 7 8 9 9 8 10 10 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 118.1878 123.9676 118.0186 118.0137 123.9526 116.9303 119.1165 118.1365 119.1543 122.7092 118.9399 122.4035 118.6567 119.5169 119.9389 120.544 117.9888 120.22 121.7912 120.7013 119.5182 119.7805 111.0778 110.9826 104.741 109.9986 109.9505 109.9765 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 6 6 6 3 3 4 4 2 2 9 9 2 2 8 8 5 5 10 10 5 5 8 8 1 1 6 6 7 7 14 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 8 9 16 17 18 8 10 8 10 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 10 15 10 15 9 15 9 0.4125 -179.8847 61.063 -61.6455 179.7176 179.8611 -0.1695 -0.131 179.8384 -180.1171 -0.1055 0.1861 180.1977 0.1768 180.0381 -180.1053 -0.244 179.9256 -0.0855 -0.0426 -180.0537 -180.0158 -0.0135 -0.0479 179.9544 180.0158 0.0449 0.155 -179.8158 -0.0088 179.962 179.9889 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9842699999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.344386 0.000000 7.000489 5.912114 0.000000 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|18 H 1S|2S 1.03638 0.96630 0.73629 1.04011 1.05722 0.32110 0.77042 0.83817 0.01009 0.03047 0.02437 1.13228 0.85944 0.93952 0.90713 1.17651 1.16761 1.10805 0.30911 0.32736 0.35298 1.13260 0.85893 0.98256 0.90584 1.18457 1.12026 1.04480 0.31603 0.28253 0.35193 1.13260 0.85893 0.98268 0.90556 1.35691 0.95000 1.04301 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-145.1268 159.8326 34.8787 210.9288 -5.7800 53.5677 -8.1147 -663.4470 -546.5088 -192.0758 -17.8889 9.8010 60.7597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9842699999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.167791 0.000000 7.112745 6.081131 0.000000 7.101025 5.092751 2.280953 0.000000 6.407984 4.954794 1.290683 1.293044 0.000000 3.096331 1.386228 4.812428 4.172346 3.780648 0.000000 4.924053 3.731877 2.380655 2.382566 1.483970 2.433101 0.000000 4.425432 2.472207 3.643019 2.758300 2.483033 1.414296 1.410415 0.000000 2.132280 2.398927 5.019042 5.008824 4.275705 1.428231 2.791776 2.450679 0.000000 4.424207 4.240236 2.777782 3.651958 2.494258 2.856232 1.408212 2.473637 2.451522 0.000000 3.088024 3.700199 4.187289 4.798548 3.776614 2.464743 2.416237 2.833076 1.410043 1.410817 0.000000 4.613308 1.469523 6.432994 4.945259 5.183582 2.450637 4.282335 2.872878 3.746393 5.150699 4.914873 0.000000 5.298182 2.783122 3.940015 2.385457 2.657159 2.201949 2.158602 1.092175 3.459593 3.443472 3.924269 2.586033 0.000000 5.278984 5.332103 2.447368 3.986905 2.703783 3.947854 2.173254 3.454840 3.450191 1.091869 2.192180 6.214526 4.327393 0.000000 3.143369 4.566371 4.852985 5.772556 4.662164 3.451250 3.412143 3.926227 2.168465 2.171987 1.093194 5.875934 5.017458 2.529093 0.000000 5.177229 2.133942 6.196452 4.578497 4.938402 2.774918 4.208476 2.861443 4.110135 5.198595 5.138958 1.106597 2.383051 6.214764 6.138674 0.000000 5.178609 2.132654 6.198217 4.580486 4.940471 2.777455 4.210935 2.862878 4.112297 5.202026 5.142299 1.106458 2.381717 6.218603 6.142584 1.812813 0.000000 4.855800 2.046492 7.527208 6.024021 6.281461 3.316123 5.343836 3.941067 4.445021 6.124498 5.730676 1.098647 3.679857 7.204627 6.612821 1.805889 1.806062 0.000000 1.2507007 0.2777443 0.2276126 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 3486 NPrTT= 17833 LenC2= 3323 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 5.52D-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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -561.123015455302 -561.115469588149 0.007545867152 -561.370431029882 -0.254961441733 -561.382723796732 -0.012292766850 -561.387336464619 -0.004612667887 -561.392165721792 -0.004829257173 -561.393177902479 -0.001012180687 -561.393234405260 -0.000056502781 -561.393237834706 -0.000003429446 -561.393238185588 -0.000000350882 -561.393238223133 -0.000000037546 -561.393238224917 -0.000000001784 -561.393238225306 -0.000000000389 -561.393238225309 -0.000000000003 -561.393238225307 0.000000000002 -561.393238225 15 5.517676983446e+02 -2.592844030513e+03 8.372828797433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 939524096 MDV= 899743432 LenX= 899743432 LenY= 899725302 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. 1.58191690e+00 -3.02583012e-01 -7.13440225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.012383541 -0.002574976 0.001871522 0.002911636 -0.000519155 0.010283027 -0.062802600 -0.073387712 -0.007784907 -0.020440223 0.094855733 0.010306133 0.071027843 -0.018758325 -0.002267307 -0.006787923 0.008866202 0.006927564 0.003340606 -0.002381579 -0.000935896 -0.003024990 0.004009723 -0.000302481 0.002948159 -0.004440410 -0.001989046 -0.011273601 -0.008218284 -0.001188261 -0.004364985 -0.013530985 -0.002850873 0.008453845 0.009370691 0.008142562 0.000969741 -0.002520980 0.000136288 0.000770597 0.001900432 0.000532795 0.000094546 0.001144383 0.000231771 -0.002646666 0.004274665 -0.007843073 0.003913052 -0.001432625 -0.005644831 0.004527423 0.003343203 -0.007624988 0.094855733 0.021820426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -561.417573681716 -561.417867329270 -0.000293647553 -561.417859186799 0.000008142471 -561.417869996280 -0.000010809481 -561.417870281343 -0.000000285063 -561.417871271222 -0.000000989879 -561.417871326936 -0.000000055714 -561.417871327522 -0.000000000585 -561.417871327629 -0.000000000107 -561.417871327660 -0.000000000031 -561.417871327656 0.000000000004 -561.417871328 11 5.509993617554e+02 -2.576087230628e+03 8.294643169390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 939524096 MDV= 899743432 LenX= 899743432 LenY= 899725302 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 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 -18.825872 -18.805731 -18.805538 -14.216548 -10.009924 -9.987224 -9.983066 -9.973849 -9.949623 -9.948519 -9.944969 -1.114685 -1.005691 -0.959334 -0.829750 -0.760555 -0.722412 -0.684507 -0.669971 -0.622326 -0.583033 -0.549097 -0.510351 -0.482970 -0.474126 -0.467804 -0.447667 -0.439852 -0.439246 -0.426355 -0.400129 -0.377652 -0.362994 -0.349341 -0.316783 -0.315340 -0.289356 -0.273797 -0.262758 -0.247085 -0.245722 -0.243373 -0.225573 -0.144523 -0.082293 -0.069077 -0.054963 0.016175 0.034139 0.039356 0.040189 0.050147 0.070941 0.084484 0.111569 0.124406 0.130769 0.144982 0.149187 0.152762 0.159847 0.193011 0.202448 0.216303 0.219491 0.250919 0.257267 0.265059 0.267960 0.287532 0.308223 0.316179 0.323862 0.332015 0.347311 0.362105 0.367069 0.372293 0.373618 0.393175 0.403688 0.444577 0.463087 0.466392 0.479789 0.487618 0.518568 0.529454 0.562721 0.567589 0.586281 0.621397 0.641539 0.662554 0.666905 0.717688 0.735046 0.755692 0.769456 0.791221 0.804166 0.829577 0.870345 0.889856 0.922106 0.952597 0.961871 0.995301 1.032494 1.046917 1.073264 1.111220 1.130084 1.179054 1.208219 1.295344 1.360390 1.398821 1.538739 1.724864 1.774386 12.983408 22.222475 22.489354 22.504979 22.537688 22.618934 22.656016 22.740737 31.335368 41.442366 41.524322 41.553209 29.116041 29.116774 29.116930 22.046907 15.956449 15.954333 15.956797 15.958173 15.955029 15.953223 15.954281 2.496215 2.540714 2.818449 1.602433 1.728589 1.715597 1.453757 1.420667 1.477930 1.535019 1.796118 2.077099 1.747937 1.696696 1.595186 1.638620 1.209916 2.233556 1.246354 1.386144 1.063042 1.389050 1.267520 2.059589 1.519511 1.040656 2.435832 2.361317 0.900132 1.140779 2.352163 1.468157 2.411442 1.287990 1.570196 1.898033 1.582916 0.898361 0.230888 0.375717 2.706469 1.889273 1.176770 2.032014 1.324804 1.600866 2.348887 1.208926 1.917626 1.500053 2.106437 2.132265 1.065530 1.555946 2.330232 1.303504 1.724656 1.242068 1.666597 1.787791 1.397254 1.397826 1.849774 1.944886 1.819466 1.511390 2.067353 2.726898 1.556121 1.812885 2.063830 1.488646 2.088277 2.030229 1.985515 2.057137 2.662892 2.676355 2.332319 2.650418 2.281823 2.545922 2.528262 2.652573 2.161361 1.930941 2.550902 2.163303 2.139316 2.257236 2.863641 2.592330 2.494915 2.744373 2.825635 2.615716 2.773048 2.496976 2.560376 3.024069 2.472095 2.514040 2.829892 2.483284 2.695806 3.943822 2.933246 4.849678 5.372832 5.391745 2.880880 57.394782 57.390584 57.384650 57.403249 57.378492 57.391747 57.382272 80.066902 105.851813 105.841489 105.838518 5.509993617554D+02 PT1938.300S Thu Jan 4 20:03:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O O N C C C C C C C H H H H H H 0.169082 -0.279980 -0.180040 -0.178233 0.034133 0.543099 0.394419 -0.468338 -0.599366 -0.386848 -0.088122 -0.516010 0.309581 0.290124 0.257899 0.229654 0.224407 0.244538 0.00000 -9.98722 -9.98307 -9.97385 -9.94962 -9.94852 -9.94497 -1.11468 -1.00569 -0.95933 -0.82975 -0.76055 -0.72241 -0.68451 -0.66997 -0.62233 -0.58303 -0.54910 -0.51035 -0.48297 -0.47413 -0.46780 -0.44767 -0.43985 -0.43925 -0.42635 -0.40013 -0.37765 -0.36299 -0.34934 -0.31678 -0.31534 -0.28936 -0.27380 -0.26276 -0.24708 -0.24572 -0.24337 -0.22557 -0.14452 -0.08229 -0.06908 -0.05496 0.01618 0.03414 0.03936 0.04019 0.05015 0.07094 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|18 H 1S|2S 1.03608 0.96149 0.75238 1.01925 1.05129 0.36394 0.73505 0.83514 0.00939 0.03349 0.02674 1.13233 0.85934 0.94730 0.90009 1.13114 1.00316 1.29647 0.33788 0.18237 0.46650 1.13276 0.85882 0.99177 0.93040 1.08152 1.16141 1.04210 0.29420 0.34042 0.36944 1.13276 0.85883 0.99084 0.93079 1.36957 0.87806 1.03864 0.45275 0.19020 0.36972 1.15967 0.83047 0.89520 0.64505 0.99576 0.95023 0.96146 0.15881 0.07347 0.30825 1.17443 0.81399 0.77528 0.28870 0.84075 0.88053 0.81860 -0.09591 -0.22336 0.17082 1.17440 0.81393 0.76739 0.37683 0.79571 0.93088 0.84500 -0.09675 -0.22107 0.21223 1.17428 0.81406 0.74744 0.56161 0.89239 0.95761 0.79771 0.09848 0.17232 0.25420 1.17451 0.81396 0.73966 0.75711 0.82424 0.89341 0.81316 0.12561 0.15274 0.28665 1.17436 0.81408 0.75453 0.55730 0.94694 0.91110 0.76457 0.14296 0.10125 0.21466 1.17440 0.81409 0.75817 0.51638 0.89850 0.94821 0.76433 -0.14350 0.14906 0.21577 1.17435 0.81430 0.74981 0.69794 0.98831 0.68065 0.96537 0.22707 0.05576 0.18014 0.50438 0.19149 0.50553 0.20161 0.51162 0.23029 0.51053 0.25566 0.51062 0.25558 0.51164 0.23246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O O N C C C C C C C H H H H H H 0.175754 -0.256580 -0.202832 -0.212166 0.021621 0.556175 0.401448 -0.470104 -0.581052 -0.381744 -0.095404 -0.533720 0.304128 0.292866 0.258094 0.233814 0.233802 0.255900 0.00000 1.45903978e+00 1.49535718e-01 -1.13467161e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7085 0.3801 -0.0288 3.7280 -97.4476 -72.6393 -84.4736 8.4653 -1.9137 -1.8623 -12.5941 12.2142 0.3799 8.4653 -1.9137 -1.8623 -109.1756 98.5424 20.9120 -31.0446 26.5843 11.4165 -65.5132 39.1353 8.1454 -6.7478 -3094.7402 -1226.2700 -139.2846 307.3781 -37.1539 397.1442 60.7320 -29.9023 77.8801 -659.3916 -532.9682 -247.7884 16.0286 -21.8824 119.7895 0 -561.4178713 9.834E-9 2.437E-4 -9.363379,9.0809502,0.2824287,6.2937513,-1.4228186,-1.3845562 C01 [X(C7H6I1N1O3)] 1.4590398 0.1495357 -0.0113467 @ -0.000073519 -0.000041409 0.000034123 0.000526542 -0.000192328 0.000311903 -0.000116772 -0.000342944 0.000063769 0.000296432 0.000082507 -0.000018094 0.000405370 0.000027266 -0.000040191 -0.000718285 -0.000587718 -0.000538009 -0.000404610 0.000350091 -0.000035568 0.000177175 -0.000081212 0.000159231 0.000073830 0.000323237 0.000223764 0.000170105 -0.000130749 0.000037464 -0.000100700 0.000001352 -0.000014131 -0.000437227 0.000575802 -0.000129105 -0.000054310 0.000160910 0.000046093 -0.000070988 0.000001848 -0.000011020 -0.000019250 0.000005675 -0.000032809 0.000143275 -0.000175723 -0.000107248 0.000129605 0.000000621 0.000083324 0.000073327 0.000022775 -0.000033497 272.9842699999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000230103 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6INO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.9842699999999 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1465.inp" -scrdir="/scratch/" chk=000230103-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 000230103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000750 0.000252 0.007152 0.002715 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.430150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.2056548729 133 307 133 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9842699999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.167790 0.000000 7.112745 6.081132 0.000000 7.101025 5.092752 2.280954 0.000000 6.407984 4.954794 1.290684 1.293044 0.000000 3.096331 1.386229 4.812428 4.172346 3.780647 0.000000 4.924053 3.731878 2.380656 2.382566 1.483970 2.433101 0.000000 4.425432 2.472207 3.643020 2.758300 2.483033 1.414296 1.410415 0.000000 2.132279 2.398927 5.019042 5.008824 4.275705 1.428230 2.791776 2.450679 0.000000 4.424207 4.240236 2.777783 3.651959 2.494257 2.856231 1.408211 2.473637 2.451522 0.000000 3.088023 3.700199 4.187290 4.798548 3.776614 2.464742 2.416237 2.833076 1.410042 1.410817 0.000000 4.613307 1.469523 6.432994 4.945259 5.183582 2.450637 4.282335 2.872878 3.746392 5.150699 4.914872 0.000000 5.298182 2.783122 3.940017 2.385458 2.657159 2.201949 2.158603 1.092175 3.459593 3.443473 3.924269 2.586033 0.000000 5.278984 5.332103 2.447368 3.986905 2.703783 3.947854 2.173254 3.454841 3.450191 1.091869 2.192181 6.214526 4.327394 0.000000 3.143369 4.566371 4.852985 5.772556 4.662164 3.451251 3.412143 3.926227 2.168465 2.171987 1.093195 5.875935 5.017459 2.529093 0.000000 5.177229 2.133943 6.196453 4.578498 4.938402 2.774918 4.208476 2.861443 4.110134 5.198595 5.138958 1.106597 2.383050 6.214764 6.138674 0.000000 5.178609 2.132655 6.198218 4.580486 4.940471 2.777455 4.210935 2.862878 4.112297 5.202026 5.142299 1.106458 2.381717 6.218604 6.142585 1.812812 0.000000 4.855800 2.046492 7.527209 6.024021 6.281461 3.316123 5.343837 3.941067 4.445021 6.124498 5.730675 1.098646 3.679856 7.204627 6.612822 1.805889 1.806062 0.000000 C7H6INO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.9842699999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18IOO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s5;s6s7;s1s6;s7;s9s10;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.2507006 0.2777443 0.2276126 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= 3486 NPrTT= 17833 LenC2= 3323 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 5.52D-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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -561.134377298988 -561.232974192809 -0.098596893820 -561.383042023175 -0.150067830366 -560.949141185396 0.433900837778 -561.376013489523 -0.426872304126 -561.409392605781 -0.033379116258 -561.414113020142 -0.004720414361 -561.417761102478 -0.003648082336 -561.417822048569 -0.000060946090 -561.417827764107 -0.000005715538 -561.417828944546 -0.000001180440 -561.417829062252 -0.000000117706 -561.417829074976 -0.000000012724 -561.417829076687 -0.000000001711 -561.417829076714 -0.000000000027 -561.417829076712 0.000000000002 -561.417829077 16 5.509995022652e+02 -2.576087552030e+03 8.294645658147e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983866. IVT= 73465 IEndB= 73465 NGot= 939524096 MDV= 899743216 LenX= 899743216 LenY= 899725086 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523779 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=40916056. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 7.69D+02 2.01D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 6.39D+02 8.53D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.68D+00 3.33D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 2.29D-03 7.77D-03. 47 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 6.10D-07 1.41D-04. 11 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 6.89D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.37D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.832 4.146 127.158 0.006 -0.012 44.708 434.502 8.520 306.231 0.024 0.032 64.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.900S Thu Jan 4 20:05:40 2018 -18.82587 -18.80573 -18.80554 -14.21655 -10.00991 -9.98722 -9.98306 -9.97385 -9.94961 -9.94851 -9.94496 -1.11469 -1.00569 -0.95933 -0.82974 -0.76055 -0.72241 -0.68451 -0.66997 -0.62233 -0.58303 -0.54909 -0.51035 -0.48297 -0.47412 -0.46780 -0.44766 -0.43985 -0.43924 -0.42635 -0.40013 -0.37765 -0.36299 -0.34934 -0.31678 -0.31533 -0.28936 -0.27380 -0.26276 -0.24708 -0.24572 -0.24338 -0.22557 -0.14452 -0.08230 -0.06907 -0.05496 0.01616 0.03408 0.03935 0.04016 0.05015 0.07094 0.08449 0.11158 0.12441 0.13077 0.14498 0.14920 0.15278 0.15985 0.19303 0.20245 0.21632 0.21949 0.25092 0.25736 0.26508 0.26794 0.28754 0.30824 0.31621 0.32389 0.33202 0.34732 0.36213 0.36705 0.37232 0.37361 0.39323 0.40369 0.44457 0.46307 0.46639 0.47975 0.48761 0.51852 0.52944 0.56272 0.56758 0.58625 0.62141 0.64157 0.66253 0.66690 0.71768 0.73502 0.75568 0.76938 0.79123 0.80419 0.82958 0.87033 0.88983 0.92212 0.95260 0.96190 0.99529 1.03249 1.04692 1.07328 1.11115 1.13009 1.17907 1.20827 1.29535 1.36044 1.39882 1.53876 1.72486 1.77439 12.98344 22.22248 22.48937 22.50499 22.53770 22.61894 22.65602 22.74075 31.33537 41.44236 41.52433 41.55321 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O O N C C C C C C C H H H H H H 0.175848 -0.256578 -0.202828 -0.212158 0.021570 0.556237 0.401441 -0.470258 -0.581120 -0.381694 -0.095336 -0.533692 0.304138 0.292856 0.258094 0.233799 0.233783 0.255899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O O N C C C C C C C 0.175848 -0.256578 -0.202828 -0.212158 0.021570 0.556237 0.401441 -0.166120 -0.581120 -0.088838 0.162758 0.189788 0.00000 1.29612047e+00 6.86732533e-01 3.78658873e-03 2.08832355e+02 4.14550308e+00 1.27157979e+02 5.58031141e-03 -1.20966605e-02 4.47076469e+01 -7.4061 -4.7319 -0.0004 -0.0002 0.0004 5.6130 54.2424 70.5965 106.5792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2320 70.5877 106.5743 128.6558 150.3856 178.0040 209.0038 245.7301 290.5150 291.6649 414.8643 443.7999 475.4484 499.5166 548.8107 581.6881 659.3142 700.4847 722.4051 739.6102 830.3424 874.9724 895.2883 969.7259 991.0699 1004.6237 1088.4673 1112.7527 1125.7914 1157.9924 1209.7209 1235.2980 1252.0803 1364.6870 1387.2417 1403.9428 1438.1445 1457.4953 1470.0071 1472.8616 1566.8235 1600.5879 2971.1682 3064.9188 3141.3172 3167.6027 3188.5411 3196.4982 10.7521 9.0648 3.4786 7.7910 5.5840 2.3987 15.7975 1.5544 4.7573 4.2259 7.4277 3.2777 7.4379 7.2278 5.7919 5.1495 7.5051 6.4132 3.5219 10.5829 1.3722 6.7616 1.5621 1.3494 6.7081 6.9262 1.9407 1.2574 1.4188 1.3554 8.9034 3.7572 1.3926 6.1890 6.1971 4.0574 1.5693 1.8939 1.0488 1.1426 6.6049 8.5310 1.0327 1.1048 1.1002 1.0907 1.0908 1.0959 0.0186 0.0266 0.0233 0.0760 0.0744 0.0448 0.4066 0.0553 0.2366 0.2118 0.7532 0.3804 0.9906 1.0626 1.0278 1.0266 1.9222 1.8541 1.0829 3.4108 0.5574 3.0499 0.7377 0.7476 3.8820 4.1186 1.3547 0.9173 1.0594 1.0708 7.6768 3.3780 1.2863 6.7910 7.0265 4.7120 1.9124 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