Gaussian 09 GINC-KIMIK2068 CBGUSER 000182144 EM64L-G09RevD.01 26-Oct-2017 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 160.15269999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4007.inp" -scrdir="/scratch/" chk=000182144.chk nprocshared=4 mem=3GB #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 000182144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 3 4 11 6 11 6 7 11 8 9 12 10 13 10 14 15 1.573 1.5579 1.2094 1.4006 1.4241 1.421 1.4121 1.4939 1.4184 1.3865 1.0965 1.3848 1.0908 1.4096 1.0891 1.0915 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 3 1 1 6 6 7 3 3 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 4 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 11 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 9 15 15 4 5 5 113.9157 120.1533 124.0773 118.5053 124.4855 117.0092 121.7741 118.0132 120.2127 120.9568 118.2666 120.7766 119.6823 118.8507 121.467 120.0768 120.2969 119.6263 120.5661 120.0168 119.417 120.2356 124.1704 115.594 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 4 3 1 1 1 1 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 12 12 6 6 13 13 7 7 14 14 1 1 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 4 6 6 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 11 5 8 2 5 3 8 3 8 9 12 9 12 2 4 2 4 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 -0.013 0.0245 -0.0109 179.9925 179.9955 -0.0114 -179.9784 0.0182 0.027 -179.9765 -0.0111 179.9891 179.984 -0.0158 179.9775 -0.0152 -0.0172 179.99 179.9836 -0.0177 -0.0131 179.9856 -0.0013 179.9994 179.9985 -0.0008 0.0005 179.9996 -179.9982 0.001 0.0067 -179.9924 -179.9939 0.0069 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 84 100 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= 3081 NPrTT= 15818 LenC2= 2912 LenP2D= 10510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.88D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01005 0.01252 0.01556 0.01814 0.01836 0.02015 0.02033 0.02092 0.02116 0.02140 0.02190 0.02558 0.15901 0.15950 0.16000 0.16005 0.17321 0.21982 0.22582 0.24512 0.24882 0.25118 0.26732 0.31330 0.34088 0.34562 0.34718 0.34723 0.34958 0.38818 0.40869 0.41613 0.42773 0.44917 0.46647 0.47605 0.48121 0.58154 0.99664 RFO step: Lambda=-4.52721422D-05 EMin= 1.00501501D-02 1 2 3 0.00160278 0.00000278 0.00000000 0.00000324 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.25835 3.25007 2.39344 2.64109 2.71099 2.74765 2.67527 2.84262 2.71171 2.66221 2.06877 2.64526 2.06765 2.69015 2.06983 2.06868 1.97655 2.03616 2.08980 2.06267 2.17859 2.04193 2.19407 1.99979 2.08932 2.11763 2.04699 2.11856 2.10312 2.04803 2.13204 2.10238 2.09005 2.09075 2.09125 2.09473 2.09720 2.06068 2.13130 2.09120 0.00014 0.00000 0.00001 3.14150 -3.14072 -0.00028 3.14136 -0.00013 -0.00032 3.14138 0.00010 -3.14154 -3.14142 0.00012 3.14086 0.00046 -0.00082 -3.14121 -3.14143 0.00016 0.00007 -3.14153 0.00000 3.14157 -3.14154 0.00003 0.00003 3.14159 -3.14156 0.00000 -0.00006 3.14156 3.14155 -0.00001 -0.00175 0.00209 -0.00107 -0.00094 -0.00157 -0.00101 0.00035 -0.00053 -0.00007 -0.00063 -0.00005 -0.00067 -0.00004 0.00016 -0.00014 -0.00005 0.00062 -0.00053 -0.00102 -0.00006 0.00037 -0.00031 0.00037 -0.00072 0.00034 -0.00011 0.00022 -0.00011 -0.00030 0.00036 -0.00006 -0.00008 0.00001 0.00008 0.00020 -0.00011 -0.00010 -0.00074 0.00055 0.00019 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00003 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 0.00108 0.00149 0.00011 0.00021 -0.00031 -0.00069 -0.00028 -0.00077 0.00015 -0.00030 0.00005 -0.00030 -0.00004 -0.00039 -0.00014 -0.00011 -0.00112 0.00053 -0.00004 0.00015 -0.00019 0.00004 0.00005 0.00016 -0.00020 0.00006 0.00010 -0.00016 0.00008 0.00005 -0.00013 -0.00006 -0.00003 0.00009 -0.00002 0.00009 -0.00007 -0.00055 -0.00022 0.00077 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00156 0.00570 -0.00053 -0.00214 -0.00362 -0.00247 0.00092 -0.00163 0.00001 -0.00113 -0.00018 -0.00130 -0.00010 0.00059 -0.00037 -0.00012 0.00240 -0.00262 -0.00366 -0.00017 0.00118 -0.00101 0.00142 -0.00286 0.00144 -0.00044 0.00125 -0.00081 -0.00151 0.00203 -0.00052 -0.00027 -0.00014 0.00041 0.00095 -0.00055 -0.00040 -0.00331 0.00204 0.00128 -0.00060 -0.00083 0.00066 0.00088 -0.00382 0.00220 0.00048 0.00025 0.00078 0.00055 -0.00019 -0.00001 -0.00047 -0.00029 0.00393 -0.00234 0.00423 -0.00204 -0.00034 -0.00028 -0.00014 -0.00008 0.00002 0.00008 -0.00017 -0.00011 -0.00003 0.00005 -0.00010 -0.00002 0.00009 0.00002 0.00004 -0.00004 -0.00047 0.00719 -0.00042 -0.00193 -0.00393 -0.00316 0.00064 -0.00241 0.00017 -0.00143 -0.00013 -0.00160 -0.00014 0.00020 -0.00051 -0.00023 0.00129 -0.00210 -0.00370 -0.00003 0.00100 -0.00097 0.00147 -0.00270 0.00123 -0.00038 0.00135 -0.00097 -0.00143 0.00208 -0.00065 -0.00033 -0.00018 0.00050 0.00093 -0.00046 -0.00047 -0.00387 0.00181 0.00204 -0.00060 -0.00081 0.00065 0.00086 -0.00377 0.00215 0.00047 0.00026 0.00077 0.00055 -0.00020 -0.00002 -0.00047 -0.00029 0.00388 -0.00230 0.00417 -0.00201 -0.00034 -0.00028 -0.00015 -0.00009 0.00003 0.00008 -0.00016 -0.00010 -0.00003 0.00005 -0.00009 -0.00002 0.00009 0.00002 0.00004 -0.00004 3.25788 3.25726 2.39302 2.63916 2.70706 2.74450 2.67591 2.84022 2.71187 2.66078 2.06864 2.64367 2.06750 2.69035 2.06932 2.06846 1.97783 2.03406 2.08611 2.06264 2.17958 2.04096 2.19554 1.99709 2.09055 2.11725 2.04834 2.11759 2.10169 2.05011 2.13139 2.10206 2.08987 2.09125 2.09218 2.09428 2.09673 2.05682 2.13311 2.09324 -0.00046 -0.00080 0.00066 -3.14083 3.13869 0.00187 -3.14135 0.00013 0.00045 -3.14126 -0.00010 -3.14157 3.14130 -0.00017 -3.13845 -0.00184 0.00335 3.13996 3.14142 -0.00012 -0.00008 3.14157 0.00002 -3.14153 3.14148 -0.00007 0.00000 -3.14155 3.14153 -0.00001 0.00003 3.14158 3.14159 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002086 0.000496 0.006950 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358488e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 3 4 11 6 11 6 7 11 8 9 12 10 13 10 14 15 1.7242 1.7199 1.2666 1.3976 1.4346 1.454 1.4157 1.5043 1.435 1.4088 1.0947 1.3998 1.0942 1.4236 1.0953 1.0947 -DE/DX = -0.0017|-DE/DX = 0.0021|-DE/DX = -0.0011|-DE/DX = -0.0009|-DE/DX = -0.0016|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 1 1 6 6 7 3 3 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 4 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 11 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 9 15 15 4 5 5 113.2478 116.6635 119.7369 118.1823 124.8238 116.994 125.7112 114.5796 119.7093 121.3314 117.284 121.3846 120.4996 117.3437 122.1567 120.4576 119.751 119.7914 119.8198 120.0194 120.1609 118.0685 122.1145 119.817 -DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002 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 3 1 1 1 1 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 12 12 6 6 13 13 7 7 14 1 1 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 4 6 6 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 11 5 8 2 5 3 8 3 8 9 12 9 12 2 4 2 4 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 0.0079 0.0002 0.0003 -180.0056 180.0497 -0.016 -180.0136 -0.0074 -0.0183 -180.0121 0.0055 -179.9973 180.0098 0.0071 -180.0421 0.0264 -0.0467 180.0218 180.0095 0.0092 0.004 180.0036 -0.0001 -180.0012 180.0028 0.0016 0.0015 -180.0001 180.0018 0.0002 -0.0035 179.9981 179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.728001 0.000000 1.573037 4.213866 0.000000 1.557860 2.285880 2.624549 0.000000 2.942912 2.392502 2.465102 2.469431 0.000000 2.578636 3.685678 1.400563 2.915900 1.420987 0.000000 4.354974 2.826228 3.732942 3.745496 1.412075 2.434823 0.000000 3.871246 4.853952 2.416504 4.333685 2.461609 1.418396 2.808680 0.000000 5.202167 4.212455 4.204014 4.903564 2.435233 2.804047 1.386458 2.426926 0.000000 5.002380 5.052632 3.685048 5.137032 2.819285 2.423773 2.422451 1.384766 1.409634 0.000000 2.634606 1.209393 3.004630 1.424101 1.493946 2.579732 2.478281 3.862845 3.769753 4.311121 0.000000 4.972024 2.477519 4.618017 4.046939 2.159323 3.422455 1.096471 3.905115 2.163395 3.423053 2.635226 0.000000 4.188306 5.810523 2.617691 4.973012 3.441192 2.166773 3.899373 1.090825 3.425178 2.164371 4.741821 4.995751 0.000000 6.265621 4.866002 5.292918 5.863130 3.422814 3.893117 2.152199 3.407331 1.089108 2.165893 4.630405 2.496949 4.319570 0.000000 5.975602 6.117823 4.564134 6.208788 3.910712 3.416821 3.405521 2.149705 2.165618 1.091512 5.402022 4.318290 2.500262 2.484137 0.000000 1.7577180 0.9464976 0.6152157 -9.99020 -9.95356 -9.94304 -9.94248 -9.94154 -9.93692 -7.82876 -5.85102 -5.84263 -5.84164 -1.00223 -0.97287 -0.86381 -0.81804 -0.74089 -0.72275 -0.64808 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0.35101 -0.97003 -2.32710 1.75081 -1.74520 1.35202 -1.65551 -1.42244 -2.30999 -0.06003 0.00003 0.05634 0.07365 -0.12456 -0.08006 0.08392 0.06717 -0.06884 0.01243 0.04548 -0.03484 -0.02563 -0.04667 -0.00011 -0.02457 1 S 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 H 1S 2S 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 1 S 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74120 1.22711 0.97992 1.00529 1.15712 0.74322 1.79813 1.79672 1.79945 0.20960 0.20988 0.20974 0.71446 0.69459 0.72505 0.30846 0.24897 0.61495 1.13246 0.85920 0.97586 0.83642 1.31384 1.08474 1.00477 0.42969 0.19766 0.34342 1.15982 0.83010 0.88456 0.92535 0.91333 1.12937 0.87881 0.03152 0.35581 0.36254 1.15984 0.83010 0.89066 0.88870 1.13090 0.90824 0.88884 0.38620 -0.00462 0.37755 1.17431 0.81386 0.75253 0.47231 0.92202 0.91679 0.78336 0.05140 -0.17287 0.24727 1.17437 0.81389 0.76590 0.36147 0.89726 0.89172 0.79723 -0.08659 0.03697 0.20870 1.17438 0.81400 0.75714 0.55203 0.92149 0.96606 0.73226 0.02609 0.17039 0.20579 1.17438 0.81402 0.75941 0.52861 0.90893 0.96358 0.74647 0.03750 0.15413 0.21291 1.17440 0.81410 0.75951 0.53010 0.94882 0.93213 0.73441 0.07676 0.02529 0.22642 1.17440 0.81412 0.76009 0.51555 0.95337 0.92299 0.73995 0.12809 -0.04635 0.23130 1.17443 0.81402 0.78956 0.22120 0.89381 0.87345 0.76738 0.19270 0.01342 0.16143 0.50745 0.20945 0.51114 0.21890 0.51668 0.23546 0.51580 0.23731 -4.4938 -2.3842 0.0012 5.0871 -66.3667 -75.1805 -69.6532 -8.6777 0.0028 0.0054 4.0334 -4.7803 0.7469 -8.6777 0.0028 0.0054 -89.9363 22.5621 -0.0108 -36.4861 -12.7546 0.0064 -3.5441 8.9985 0.0018 -0.0011 -1383.5600 -839.6031 -73.0749 -0.7041 0.0531 18.9751 0.0455 0.0408 0.0075 -356.2573 -259.9867 -146.1727 0.0237 0.0197 15.1920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.890043 0.000000 1.724246 4.394106 0.000000 1.719862 2.317780 2.876098 0.000000 3.041468 2.427469 2.537653 2.543004 0.000000 2.662540 3.766127 1.397603 3.048314 1.453996 0.000000 4.457082 2.826452 3.783012 3.802789 1.415691 2.462229 0.000000 3.970128 4.925557 2.383456 4.480723 2.498267 1.434974 2.833769 0.000000 5.318585 4.235196 4.228573 5.001549 2.462311 2.836012 1.408782 2.442924 0.000000 5.123657 5.112463 3.683911 5.278502 2.866586 2.461216 2.458532 1.399813 1.423566 0.000000 2.731966 1.266553 3.130384 1.434594 1.504251 2.621997 2.490010 3.911782 3.805933 4.368457 0.000000 5.060858 2.432615 4.675535 4.056874 2.150241 3.444568 1.094747 3.928412 2.188490 3.459145 2.626129 0.000000 4.257391 5.883696 2.536579 5.118751 3.472741 2.167642 3.927264 1.094151 3.450797 2.187921 4.784063 5.021686 0.000000 6.385959 4.867505 5.323369 5.949301 3.448790 3.931319 2.171586 3.432700 1.095308 2.185323 4.661593 2.522483 4.358698 0.000000 6.094738 6.178476 4.549053 6.355794 3.961235 3.454106 3.448629 2.165899 2.188803 1.094701 5.462612 4.364855 2.529923 2.517775 0.000000 1.6478828 0.9135487 0.5877265 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= 124 124 124 124 124 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 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= 3081 NPrTT= 15818 LenC2= 2904 LenP2D= 10414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -850.803489826135 -850.835186061489 -0.031696235355 -850.515582154908 0.319603906581 -850.759248532564 -0.243666377655 -850.857304490098 -0.098055957534 -851.070025817434 -0.212721327336 -851.108733144034 -0.038707326600 -851.163893740593 -0.055160596558 -851.169136819163 -0.005243078570 -851.169564725809 -0.000427906646 -851.169604334336 -0.000039608527 -851.169606950797 -0.000002616461 -851.169677438195 -0.000070487398 -851.169677161670 0.000000276525 -851.169677475998 -0.000000314328 -851.169677411307 0.000000064691 -851.169677552841 -0.000000141534 -851.169677560254 -0.000000007413 -851.169677560343 -0.000000000090 -851.169677560358 -0.000000000015 -851.169677560 20 8.490551347607e+02 -3.293181952427e+03 9.473750971683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76798614e+00 -9.38030280e-01 4.83853219e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 0.074575554 -0.073764499 0.000017442 0.011683110 0.073191976 -0.000012961 -0.089428407 -0.034563205 -0.000002663 0.024106904 0.092271191 -0.000012588 -0.003452158 0.017746852 0.000009035 0.007698139 -0.013183703 -0.000002596 0.008863237 0.012217299 0.000001741 0.002445627 -0.011266514 -0.000001378 -0.009953311 0.003841584 0.000005865 -0.013455180 -0.002807109 -0.000006445 -0.011041311 -0.061553477 0.000003541 0.001325595 -0.001480907 -0.000006163 0.001481914 -0.002009806 0.000006152 -0.002781135 0.002825973 0.000000188 -0.002068578 -0.001465655 0.000000831 0.092271191 0.029795579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.200382746891 -851.200446890786 -0.000064143896 -851.199999263973 0.000447626814 -851.200095406520 -0.000096142547 -851.200623530122 -0.000528123601 -851.200634718958 -0.000011188836 -851.200697154452 -0.000062435494 -851.200696368898 0.000000785554 -851.200697244175 -0.000000875277 -851.200697190667 0.000000053509 -851.200697238652 -0.000000047986 -851.200697285665 -0.000000047012 -851.200697285853 -0.000000000188 -851.200697285867 -0.000000000014 -851.200697285873 -0.000000000005 -851.200697286 15 8.480227635368e+02 -3.257700035039e+03 9.304349927037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 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 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 -88.212947 -18.755474 -14.072909 -14.054807 -10.023973 -9.996240 -9.964142 -9.952140 -9.951789 -9.951153 -9.943981 -7.811060 -5.833791 -5.825963 -5.825207 -0.964661 -0.918157 -0.840894 -0.806378 -0.731700 -0.720914 -0.648929 -0.611425 -0.571513 -0.523725 -0.505625 -0.462427 -0.442113 -0.418555 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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 H 1S 2S 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 1 S 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74128 1.22699 0.98164 1.00438 1.16111 0.78982 1.79475 1.79389 1.80041 0.21058 0.21049 0.21042 0.66417 0.65579 0.72192 0.37179 0.32286 0.69815 1.13257 0.85912 0.97890 0.86488 1.30546 1.03911 1.01439 0.45037 0.21717 0.36633 1.16020 0.82979 0.90717 0.97299 0.85838 1.07348 0.84827 0.09908 0.32692 0.35111 1.16029 0.82972 0.91873 0.93249 1.07402 0.82268 0.86299 0.34694 0.07635 0.36726 1.17437 0.81390 0.75297 0.46995 0.91518 0.90262 0.77502 0.01604 -0.18689 0.23731 1.17442 0.81389 0.76664 0.38901 0.89528 0.88475 0.78480 -0.08389 0.02449 0.21870 1.17440 0.81401 0.75785 0.56666 0.91207 0.96757 0.72646 0.02420 0.16802 0.20776 1.17443 0.81402 0.76110 0.54503 0.90059 0.96113 0.73512 0.03263 0.14540 0.21610 1.17445 0.81411 0.76097 0.54432 0.94143 0.92762 0.72104 0.07473 0.02568 0.22736 1.17443 0.81415 0.75975 0.52819 0.94867 0.91434 0.73845 0.12722 -0.03762 0.23303 1.17452 0.81403 0.78874 0.26771 0.87967 0.85830 0.75410 0.16955 -0.00167 0.18350 0.50629 0.20419 0.50928 0.22201 0.51347 0.24104 0.51338 0.23887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N N C C C C C C C H H H H 0.639570 -0.228292 -0.427387 -0.391473 0.129537 0.131903 -0.319015 -0.285532 -0.211708 -0.200599 0.111535 0.289515 0.268708 0.245490 0.247748 0.00000 -1.95570174e+00 -1.04874930e+00 3.54189016e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9709 -2.6657 0.0009 5.6405 -65.9229 -75.7659 -70.6571 -9.2048 0.0000 0.0016 4.8591 -4.9839 0.1248 -9.2048 0.0000 0.0016 -95.5555 20.5942 0.0028 -39.3498 -13.3051 0.0037 -5.8654 9.8895 0.0076 0.0022 -1425.4583 -893.4864 -75.0885 -3.3013 0.0568 13.6795 -0.0484 0.0692 -0.0519 -373.2813 -272.2862 -155.7280 -0.0070 0.0239 16.3710 0 -851.2006973 7.48E-9 8.542E-4 3.6126275,-3.7054421,0.0928146,-6.8435292,-0.000024,0.0012264 C01 [X(C7H4N2O1S1)] -1.9557017 -1.0487493 0.0003542 @ -0.002538523 -0.002180271 0.000010341 0.000387095 -0.001152867 0.000056507 0.000674276 0.000417044 -0.000002480 -0.000076344 0.003508314 0.000032364 0.000706096 -0.001533770 0.000042834 0.000876884 0.001326284 0.000004714 -0.000545266 0.000165663 0.000005017 -0.000188946 -0.000364483 -0.000000736 0.000327975 0.000511859 -0.000002534 0.000725828 -0.000468960 -0.000001573 -0.000168922 -0.000267432 -0.000143048 -0.000153557 -0.000017165 -0.000000343 -0.000206348 0.000080378 -0.000001953 0.000136182 -0.000052008 0.000000378 0.000043570 0.000027413 0.000000513 160.15269999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182144 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4337.inp" -scrdir="/scratch/" chk=000182144-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.003449 0.000832 0.009440 0.002428 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.884739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.0416292623 126 292 126 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.890042 0.000000 1.724246 4.394106 0.000000 1.719862 2.317779 2.876098 0.000000 3.041468 2.427468 2.537653 2.543004 0.000000 2.662540 3.766126 1.397603 3.048314 1.453996 0.000000 4.457082 2.826452 3.783012 3.802789 1.415691 2.462228 0.000000 3.970127 4.925556 2.383456 4.480723 2.498267 1.434973 2.833768 0.000000 5.318584 4.235196 4.228572 5.001549 2.462311 2.836011 1.408781 2.442924 0.000000 5.123657 5.112463 3.683911 5.278503 2.866587 2.461216 2.458532 1.399814 1.423566 0.000000 2.731966 1.266553 3.130384 1.434594 1.504251 2.621997 2.490010 3.911781 3.805933 4.368458 0.000000 5.060858 2.432616 4.675536 4.056875 2.150241 3.444568 1.094748 3.928412 2.188491 3.459146 2.626130 0.000000 4.257392 5.883696 2.536580 5.118751 3.472741 2.167642 3.927264 1.094151 3.450797 2.187921 4.784063 5.021686 0.000000 6.385958 4.867505 5.323369 5.949301 3.448790 3.931319 2.171586 3.432700 1.095308 2.185323 4.661593 2.522483 4.358697 0.000000 6.094738 6.178476 4.549053 6.355794 3.961236 3.454106 3.448629 2.165900 2.188804 1.094700 5.462612 4.364856 2.529923 2.517775 0.000000 C7H4N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.1/rA:15SO1N2N2C3C3C3C3C3C3C3HHHH/rB:;s1;s1;;s3s5;s5;s6;s7;s8s9;s2s4s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 1.6478833 0.9135487 0.5877266 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= 3081 NPrTT= 15818 LenC2= 2904 LenP2D= 10414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -850.783320956967 -850.559019424938 0.224301532029 -850.276763185874 0.282256239064 -848.772194434579 1.504568751295 -851.123019443736 -2.350825009157 -851.106423545300 0.016595898437 -851.172080536369 -0.065656991070 -851.192987720739 -0.020907184370 -851.195413694270 -0.002425973531 -851.200296837655 -0.004883143385 -851.200639504171 -0.000342666516 -851.200648896420 -0.000009392249 -851.200655682030 -0.000006785610 -851.200664165577 -0.000008483547 -851.200668994566 -0.000004828989 -851.200694097065 -0.000025102499 -851.200690624819 0.000003472246 -851.200694053316 -0.000003428497 -851.200694193972 -0.000000140656 -851.200694350703 -0.000000156731 -851.200694387757 -0.000000037054 -851.200694388612 -0.000000000855 -851.200694388619 -0.000000000007 -851.200694388634 -0.000000000015 -851.200694389 24 8.480229036392e+02 -3.257700532382e+03 9.304353050920e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 402653184 MDV= 370573260 LenX= 370573260 LenY= 370556943 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= 8001 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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= 8001 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= 7.35D-15 2.08D-09 XBig12= 1.66D+03 3.55D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.35D-15 2.08D-09 XBig12= 9.19D+02 9.18D+00. 45 vectors produced by pass 2 Test12= 7.35D-15 2.08D-09 XBig12= 3.32D+00 3.45D-01. 45 vectors produced by pass 3 Test12= 7.35D-15 2.08D-09 XBig12= 8.10D-03 1.54D-02. 43 vectors produced by pass 4 Test12= 7.35D-15 2.08D-09 XBig12= 5.27D-06 2.91D-04. 13 vectors produced by pass 5 Test12= 7.35D-15 2.08D-09 XBig12= 3.19D-10 2.09D-06. 2 vectors produced by pass 6 Test12= 7.35D-15 2.08D-09 XBig12= 3.30D-14 4.04D-08. 1 vectors produced by pass 7 Test12= 7.35D-15 2.08D-09 XBig12= 1.72D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 239 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.913 5.263 129.465 -0.011 0.008 41.341 583.596 128.961 476.488 -0.033 0.020 62.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.700S 2017-10-26T14:35:58.000+02:00 -88.21294 -18.75547 -14.07290 -14.05480 -10.02397 -9.99623 -9.96414 -9.95213 -9.95179 -9.95115 -9.94398 -7.81106 -5.83379 -5.82596 -5.82520 -0.96466 -0.91816 -0.84089 -0.80638 -0.73170 -0.72091 -0.64893 -0.61142 -0.57151 -0.52372 -0.50562 -0.46243 -0.44211 -0.41855 -0.41827 -0.39573 -0.37241 -0.36375 -0.35511 -0.35358 -0.35117 -0.31404 -0.29688 -0.26643 -0.25315 -0.23064 -0.22196 -0.17429 -0.10081 -0.06380 -0.04071 -0.02885 -0.01204 0.08118 0.08281 0.10474 0.11273 0.13596 0.15482 0.15991 0.18100 0.18777 0.22131 0.22733 0.23402 0.25599 0.26201 0.27376 0.29857 0.30299 0.33004 0.33544 0.34491 0.34580 0.35163 0.35758 0.37434 0.38529 0.39295 0.40525 0.40646 0.42566 0.44052 0.45467 0.46631 0.49768 0.50013 0.51548 0.53585 0.56870 0.57941 0.59042 0.61479 0.62029 0.62980 0.66161 0.68578 0.71697 0.73167 0.77625 0.78098 0.84093 0.87513 0.90391 0.93349 0.95662 0.96558 1.04292 1.09655 1.10918 1.17945 1.25644 1.27915 1.33384 1.44212 1.67768 4.98402 5.03997 5.09859 7.20496 22.22578 22.46580 22.53161 22.54536 22.62548 22.63474 22.72662 31.44025 31.46293 41.53921 191.42191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N N C C C C C C C H H H H 0.639580 -0.228296 -0.427455 -0.391529 0.129502 0.132025 -0.319141 -0.285552 -0.211717 -0.200561 0.111645 0.289552 0.268715 0.245494 0.247738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C 0.639580 -0.228296 -0.427455 -0.391529 0.129502 0.132025 -0.029589 -0.016836 0.033777 0.047177 0.111645 0.00000 -1.78874936e+00 -1.31352880e+00 3.54030051e-04 1.72913261e+02 5.26257961e+00 1.29464678e+02 -1.13716988e-02 7.88219377e-03 4.13407898e+01 -11.7296 0.0011 0.0021 0.0023 12.3052 13.1248 68.3468 150.5233 193.7530 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 68.1187 150.5062 193.7363 286.3294 345.1664 397.5987 418.4030 429.6313 460.9047 516.4480 529.2171 627.6406 658.8342 662.8098 717.8120 766.2016 788.4841 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