Gaussian 09 GINC-KIMIK2071 CBGUSER 000292326 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.22229999999996 0 1 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27023.inp" -scrdir="/scratch/" chk=000292326.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 000292326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 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 R19 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 9 10 10 11 3 5 6 6 9 5 6 7 8 10 12 11 13 14 15 16 11 17 18 1.7627 1.7555 1.648 1.3654 1.4633 1.4157 1.4718 1.3968 1.3857 1.4009 1.0943 1.4034 1.0879 1.1052 1.1135 1.1053 1.4002 1.0903 1.0908 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 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 A29 A30 A31 3 1 1 6 5 5 6 1 1 4 2 2 3 4 4 10 5 5 11 3 3 3 14 14 15 7 7 11 8 8 10 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 6 9 9 6 7 7 4 8 8 3 4 4 10 12 12 11 13 13 14 15 16 15 16 16 11 17 17 10 18 18 91.6867 113.9207 118.1043 127.9748 113.9785 119.455 126.5665 109.9727 127.7173 122.31 123.8413 125.7173 110.4413 118.7162 120.0812 121.2027 117.5678 121.7728 120.6594 111.048 110.5698 111.0512 107.359 109.3173 107.3545 120.9504 119.4094 119.6402 121.0006 119.341 119.6583 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 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 D35 D36 D37 D38 D39 D40 D41 D42 5 5 3 3 1 1 9 9 1 1 1 6 6 6 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 5 5 13 13 7 7 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 3 3 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 9 4 8 2 4 2 4 14 15 16 14 15 16 1 8 1 8 2 3 2 3 10 12 10 12 11 13 11 13 11 17 11 17 10 18 10 18 8 18 8 18 -0.0556 -179.9024 0.0292 -179.9691 -179.9537 0.0636 -0.1251 179.8922 -60.262 -179.3316 61.6024 119.9156 0.846 -118.22 0.0006 179.999 179.9976 -0.0041 179.9765 -0.0412 -0.0202 179.9621 0.0031 -179.9968 179.9997 -0.0003 -179.9984 0.0012 0.0035 -179.9969 -0.0019 179.9979 179.998 -0.0021 -0.0021 179.9998 179.9982 0.0002 0.0014 179.9995 -179.9984 -0.0004 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|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-06 102 108 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= 3916 NPrTT= 19165 LenC2= 3647 LenP2D= 12338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.04D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00855 0.01215 0.01247 0.01595 0.01728 0.01842 0.01876 0.02063 0.02081 0.02082 0.02106 0.02143 0.02179 0.07342 0.07821 0.13514 0.16000 0.16000 0.16000 0.16031 0.16047 0.16238 0.18263 0.22020 0.22792 0.24576 0.25000 0.25057 0.25846 0.28467 0.29701 0.32415 0.33106 0.33117 0.34323 0.34716 0.34776 0.35055 0.35647 0.37961 0.39558 0.41442 0.42081 0.44747 0.45346 0.46230 0.47950 0.49663 RFO step: Lambda=-4.05503200D-06. 1 2 3 0.00095121 0.00000139 0.00000000 0.00000087 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A29 A30 A31 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 D35 D36 D37 D38 D39 D40 D41 D42 3.45223 3.43360 3.24715 2.61954 2.77171 2.68364 2.78287 2.67328 2.66220 2.65986 2.07122 2.66966 2.06878 2.08737 2.08421 2.08754 2.68609 2.06871 2.07003 1.53934 2.01980 2.05109 2.21229 2.00512 2.08300 2.19507 1.94727 2.20606 2.12985 2.16046 2.20949 1.91324 2.08443 2.06053 2.13823 2.05620 2.12327 2.10372 1.93195 1.86412 1.93278 1.91072 1.91373 1.90981 2.10104 2.09340 2.08875 2.11186 2.07985 2.09148 -0.00047 -3.14043 0.00029 -3.14135 -3.14066 0.00050 -0.00087 3.14028 -1.05132 -3.13007 1.07499 2.09211 0.01336 -2.06477 -0.00008 3.14156 3.14142 -0.00012 3.14088 -0.00026 -0.00062 3.14143 0.00011 -3.14149 -3.14158 0.00001 -3.14148 0.00010 0.00006 -3.14155 -0.00004 3.14157 3.14156 -0.00001 0.00002 3.14157 -3.14156 0.00000 -0.00002 -3.14158 3.14155 -0.00001 0.00045 -0.00019 -0.00036 -0.00108 0.00003 0.00003 0.00013 0.00020 -0.00005 0.00007 -0.00006 0.00007 -0.00010 0.00001 -0.00004 0.00000 -0.00008 0.00001 0.00000 0.00002 -0.00006 -0.00042 0.00048 -0.00002 -0.00014 0.00016 -0.00016 -0.00003 0.00019 -0.00010 -0.00012 0.00021 -0.00007 0.00001 0.00006 -0.00009 0.00004 0.00004 0.00003 0.00016 0.00002 -0.00011 0.00000 -0.00010 0.00012 0.00003 -0.00014 -0.00002 0.00010 -0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00119 0.00087 0.00053 -0.00040 0.00017 -0.00048 -0.00065 0.00018 -0.00014 -0.00033 0.00005 -0.00017 -0.00007 -0.00004 0.00000 -0.00004 0.00010 -0.00005 -0.00004 -0.00035 -0.00025 -0.00016 0.00042 0.00025 -0.00003 -0.00022 -0.00002 -0.00023 0.00026 -0.00019 -0.00019 0.00038 -0.00009 -0.00030 0.00039 -0.00022 0.00001 0.00021 -0.00036 -0.00012 -0.00036 0.00038 0.00010 0.00038 0.00001 0.00008 -0.00009 0.00008 -0.00002 -0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00007 -0.00001 0.00018 0.00000 -0.00019 0.00015 -0.00004 -0.00022 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00139 -0.00057 -0.00083 -0.00211 0.00010 0.00034 0.00066 0.00047 0.00004 0.00029 -0.00020 0.00022 -0.00023 0.00003 -0.00016 0.00002 -0.00018 0.00005 0.00004 0.00031 -0.00044 -0.00155 0.00199 -0.00009 -0.00055 0.00064 -0.00038 -0.00029 0.00067 -0.00036 -0.00025 0.00060 -0.00018 -0.00004 0.00021 -0.00029 0.00018 0.00011 0.00038 0.00089 0.00033 -0.00089 0.00013 -0.00086 0.00051 0.00030 -0.00081 -0.00016 0.00070 -0.00054 -0.00057 -0.00065 0.00020 0.00028 -0.00057 0.00075 -0.00049 0.00083 -0.00037 -0.00005 0.00027 -0.00046 -0.00013 0.00019 0.00017 0.00009 0.00018 0.00010 0.00078 -0.00058 0.00078 -0.00059 -0.00012 -0.00001 -0.00011 0.00000 -0.00012 -0.00008 -0.00003 0.00000 0.00007 0.00008 -0.00005 -0.00004 -0.00002 0.00000 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00258 0.00030 -0.00030 -0.00250 0.00027 -0.00014 0.00001 0.00065 -0.00010 -0.00004 -0.00015 0.00005 -0.00030 -0.00001 -0.00016 -0.00002 -0.00008 0.00000 0.00000 -0.00005 -0.00069 -0.00171 0.00240 0.00016 -0.00058 0.00042 -0.00041 -0.00053 0.00093 -0.00055 -0.00044 0.00098 -0.00027 -0.00034 0.00061 -0.00051 0.00019 0.00032 0.00002 0.00077 -0.00003 -0.00051 0.00023 -0.00049 0.00052 0.00039 -0.00090 -0.00009 0.00069 -0.00060 -0.00053 -0.00064 0.00019 0.00026 -0.00055 0.00070 -0.00042 0.00082 -0.00019 -0.00005 0.00009 -0.00031 -0.00018 -0.00004 0.00016 0.00009 0.00017 0.00010 0.00074 -0.00055 0.00073 -0.00055 -0.00011 -0.00001 -0.00010 0.00000 -0.00011 -0.00008 -0.00003 0.00000 0.00007 0.00008 -0.00005 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 3.45482 3.43390 3.24685 2.61704 2.77198 2.68350 2.78287 2.67392 2.66210 2.65982 2.07107 2.66971 2.06847 2.08735 2.08405 2.08752 2.68601 2.06871 2.07003 1.53930 2.01911 2.04938 2.21469 2.00527 2.08242 2.19550 1.94687 2.20553 2.13079 2.15991 2.20905 1.91423 2.08416 2.06019 2.13884 2.05569 2.12346 2.10404 1.93197 1.86489 1.93275 1.91021 1.91396 1.90933 2.10155 2.09379 2.08784 2.11178 2.08053 2.09088 -0.00100 -3.14107 0.00048 -3.14109 -3.14120 0.00120 -0.00130 3.14110 -1.05151 -3.13013 1.07508 2.09180 0.01318 -2.06480 0.00007 -3.14154 3.14159 -0.00003 -3.14156 -0.00080 0.00011 3.14088 0.00000 -3.14149 3.14150 0.00001 -3.14159 0.00002 0.00003 -3.14155 0.00002 -3.14154 3.14151 -0.00005 0.00000 3.14157 3.14158 -0.00004 -0.00002 3.14159 3.14154 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001079 0.000160 0.005048 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.748313e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 9 10 10 11 3 5 6 6 9 5 6 7 8 10 12 11 13 14 15 16 11 17 18 1.8268 1.817 1.7183 1.3862 1.4667 1.4201 1.4726 1.4146 1.4088 1.4075 1.096 1.4127 1.0948 1.1046 1.1029 1.1047 1.4214 1.0947 1.0954 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 3 1 1 6 5 5 6 1 1 4 2 2 3 4 4 10 5 5 11 3 3 3 14 14 15 7 7 11 8 8 10 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 6 9 9 6 7 7 4 8 8 3 4 4 10 12 12 11 13 13 14 15 16 15 16 16 11 17 17 10 18 18 88.1978 115.7263 117.5188 126.7549 114.8847 119.3469 125.7684 111.5704 126.398 122.0315 123.785 126.5942 109.6208 119.4289 118.0596 122.5116 117.8115 121.6545 120.534 110.6925 106.8062 110.7404 109.4762 109.6487 109.4242 120.3805 119.9432 119.6763 121.0007 119.1665 119.8327 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-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 = -0.0001 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 5 5 3 3 1 1 9 9 1 1 1 6 6 6 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 5 5 13 13 7 7 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 3 3 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 9 4 8 2 4 2 4 14 15 16 14 15 16 1 8 1 8 2 3 2 3 10 12 10 12 11 13 11 13 11 17 11 17 10 18 10 18 8 18 8 -0.0267 -179.9332 0.0167 -179.9862 -179.9463 0.0284 -0.0499 179.9248 -60.2361 -179.3399 61.5924 119.8691 0.7653 -118.3024 -0.0048 -180.002 179.9901 -0.0071 -180.041 -0.0148 -0.0355 179.9907 0.0066 -179.994 180.0009 0.0003 -179.9935 0.0055 0.0034 -179.9977 -0.0025 -180.0012 179.998 -0.0006 0.0009 179.9987 180.0019 -0.0002 -0.0013 180.0009 179.9974 -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|-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 0 174.22229999999996 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.227062 0.000000 1.762657 2.662044 0.000000 2.604489 2.777458 2.331143 0.000000 1.755452 3.997536 2.524029 1.415650 0.000000 2.631149 1.648020 1.365386 1.471819 2.421534 0.000000 3.939024 3.273191 3.674082 1.396768 2.428929 2.562559 0.000000 2.824512 5.216186 3.900949 2.453790 1.385662 3.730507 2.843490 0.000000 2.770965 3.190817 1.463287 3.760511 3.942459 2.542484 5.051468 5.295155 0.000000 4.506471 4.671596 4.718104 2.407003 2.765980 3.807154 1.400870 2.440135 6.163027 0.000000 4.073973 5.472425 4.807151 2.792210 2.385253 4.256091 2.437350 1.403375 6.263273 1.400222 0.000000 4.763989 2.939976 4.136291 2.163506 3.424567 2.831897 1.094320 3.937801 5.366811 2.179076 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74109 1.22728 0.97854 1.00645 1.10616 0.81167 1.78920 1.79373 1.81203 0.21210 0.21162 0.20855 0.58469 0.64334 0.87747 0.25910 0.36453 0.90540 0.74100 1.22741 0.97697 1.00897 1.06303 0.83552 1.80596 1.79295 1.79895 0.21044 0.21293 0.21193 0.78693 0.61560 0.68953 0.82460 0.39232 0.76738 1.15932 0.83094 0.82152 0.80410 0.95481 0.90996 1.17604 0.22349 0.16227 0.45063 1.17430 0.81385 0.75490 0.41889 0.91365 0.90440 0.81289 -0.16050 -0.34790 0.19534 1.17429 0.81382 0.74339 0.67915 0.91248 0.90401 0.82435 0.03097 -0.00048 0.27880 1.17442 0.81389 0.76184 0.60224 0.91581 0.89337 0.77027 0.16054 -0.06193 0.25966 1.17438 0.81398 0.75723 0.54513 0.92050 0.95890 0.73741 0.04826 0.17961 0.21041 1.17431 0.81411 0.74894 0.52363 0.90379 0.95209 0.78840 -0.04085 0.17326 0.22344 1.17423 0.81443 0.73311 0.69734 0.74639 0.98521 0.95955 0.07270 0.21732 0.19381 1.17437 0.81415 0.75572 0.50938 0.93399 0.92736 0.76318 0.06725 0.03243 0.24656 1.17441 0.81414 0.75941 0.51050 0.94181 0.92082 0.74849 0.14143 -0.02405 0.23594 0.50840 0.21631 0.51658 0.23458 0.50851 0.24756 0.49383 0.22635 0.50847 0.24689 0.51699 0.24552 0.51690 0.24562 -1.4550 3.6109 0.0010 3.8930 -65.2927 -79.9827 -82.4124 7.7241 -0.0034 0.0014 10.6032 -4.0868 -6.5165 7.7241 -0.0034 0.0014 -66.3546 19.5507 -0.0011 -46.8789 23.0739 -0.0341 -16.7665 2.1604 -0.0405 0.0020 -1638.9779 -1027.2302 -101.3108 107.1770 -0.1828 68.2752 -0.0522 0.0911 0.0385 -474.5049 -347.0434 -200.4186 0.0205 -0.1446 21.8833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.22229999999996 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.390359 0.000000 1.826842 2.742855 0.000000 2.686161 2.852766 2.336908 0.000000 1.816982 4.085818 2.535744 1.420121 0.000000 2.730817 1.718319 1.386200 1.472630 2.438319 0.000000 4.034760 3.331935 3.696606 1.414637 2.446856 2.570055 0.000000 2.885117 5.316495 3.936678 2.474591 1.408775 3.764204 2.860887 0.000000 2.822176 3.229325 1.466726 3.764818 3.962893 2.550708 5.068285 5.342187 0.000000 4.608428 4.738639 4.755987 2.437014 2.802242 3.829260 1.407537 2.466721 6.199135 0.000000 4.153679 5.563277 4.847248 2.821481 2.416103 4.288410 2.454637 1.412724 6.309286 1.421415 0.000000 4.840685 2.938265 4.125503 2.158976 3.429186 2.800239 1.096040 3.956413 5.342034 2.200180 3.463896 0.000000 3.107122 6.261628 4.536840 3.471327 2.191316 4.629604 3.955618 1.094751 5.834088 3.459301 2.183059 5.051159 0.000000 3.053923 3.975253 2.125169 4.357154 4.384017 3.265238 5.679616 5.697673 1.104586 6.740460 6.745031 6.007113 6.079105 0.000000 3.751772 2.641677 2.074404 4.040220 4.576824 2.615723 5.172528 5.985313 1.102914 6.442365 6.780145 5.216277 6.610870 1.802472 0.000000 3.066011 3.959161 2.125836 4.353331 4.387543 3.257454 5.673028 5.702536 1.104679 6.736662 6.746038 5.996740 6.087747 1.805831 1.801969 0.000000 5.702367 5.393397 5.767900 3.431144 3.896885 4.733385 2.172040 3.451974 7.187292 1.094712 2.181653 2.543158 4.355211 7.747248 7.342685 7.741897 0.000000 5.048176 6.639183 5.900225 3.916873 3.410479 5.383438 3.443525 2.168890 7.354145 2.183921 1.095414 4.370626 2.502798 7.753883 7.860737 7.755912 2.508343 0.000000 1.2914241 0.7520997 0.4767701 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= 137 137 137 138 138 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19165 LenC2= 3640 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.57D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1159.03476146087 -1158.66282029023 0.371941170647 -1159.01049793075 -0.347677640523 -1159.24827848079 -0.237780550040 -1159.25441242598 -0.006133945191 -1159.26477742775 -0.010365001766 -1159.26523848424 -0.000461056493 -1159.26536703550 -0.000128551258 -1159.26537468315 -0.000007647655 -1159.26540752317 -0.000032840019 -1159.26540572082 0.000001802351 -1159.26540790069 -0.000002179869 -1159.26540788154 0.000000019149 -1159.26540797433 -0.000000092791 -1159.26540798151 -0.000000007175 -1159.26540798209 -0.000000000588 -1159.26540798213 -0.000000000033 -1159.26540798211 0.000000000015 -1159.26540798 18 1.155868804989e+03 -4.232581897532e+03 1.169143695380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72446821e-01 1.42061809e+00 3.82818570e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009167522 0.047470203 0.000000206 0.020402705 -0.043853872 0.000023806 0.011731482 -0.001580595 -0.000068524 0.007036921 0.002968972 -0.000000977 0.005296603 -0.016011314 -0.000002249 -0.019289566 0.009645280 -0.000041514 -0.003980271 -0.009638973 -0.000000303 -0.010678479 0.008846949 0.000004747 0.009619950 -0.002618592 -0.000025112 -0.003942891 -0.013059166 0.000000363 -0.008338696 0.008653872 -0.000003060 0.002763726 -0.000023908 -0.000000334 -0.001388739 0.004436664 0.000000526 -0.001567829 0.001267364 0.000013096 -0.010004850 0.002923056 0.000081082 -0.001472011 0.001227471 0.000016486 -0.002528460 -0.001922616 0.000000776 -0.002827118 0.001269207 0.000000984 0.047470203 0.010989213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.27465526134 -1159.27469345102 -0.000038189675 -1159.27467281268 0.000020638339 -1159.27470339168 -0.000030579001 -1159.27470786031 -0.000004468626 -1159.27470796745 -0.000000107141 -1159.27470799076 -0.000000023312 -1159.27470799223 -0.000000001474 -1159.27470799235 -0.000000000118 -1159.27470799238 -0.000000000027 -1159.27470799238 0.000000000003 -1159.27470799 11 1.155276417482e+03 -4.207286947777e+03 1.156857656350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.151944 -88.032957 -14.079659 -9.987754 -9.964512 -9.943276 -9.939142 -9.934473 -9.930530 -9.924452 -9.923051 -7.751496 -7.634536 -5.775834 -5.770000 -5.759820 -5.658394 -5.650417 -5.645726 -0.908818 -0.806022 -0.742124 -0.731805 -0.685875 -0.660961 -0.624516 -0.574394 -0.558344 -0.516965 -0.466435 -0.453238 -0.439366 -0.424675 -0.410818 -0.396499 -0.377071 -0.371139 -0.367737 -0.337189 -0.322111 -0.317324 -0.314417 -0.285094 -0.243497 -0.230761 -0.183303 -0.179146 -0.089866 -0.088143 -0.054665 -0.013455 0.007793 0.074941 0.092442 0.094961 0.107481 0.116528 0.122503 0.129725 0.146449 0.160082 0.166551 0.188134 0.199067 0.215108 0.223171 0.225232 0.246934 0.252499 0.261067 0.267540 0.310843 0.312051 0.322992 0.333942 0.341221 0.352899 0.356930 0.371900 0.378306 0.386749 0.388244 0.393869 0.424620 0.434747 0.451478 0.452138 0.476204 0.487442 0.499456 0.539091 0.544828 0.567681 0.579992 0.589660 0.608477 0.614681 0.625103 0.667748 0.679255 0.700812 0.733338 0.802161 0.816480 0.849402 0.883163 0.898616 0.935208 0.973733 0.982596 1.037736 1.050962 1.059497 1.107972 1.115840 1.138856 1.161128 1.196983 1.266095 1.361129 1.440169 5.055355 5.108740 5.147367 5.170617 5.208654 5.231579 7.345968 7.501810 22.270641 22.490149 22.531237 22.554362 22.582754 22.660198 22.663699 22.761252 31.444453 191.587837 191.756806 121.096240 121.096142 22.047411 15.957103 15.953030 15.957459 15.952807 15.955272 15.956411 15.954472 15.956019 18.394752 18.391874 17.454592 17.461113 17.476477 17.450481 17.464430 17.469423 1.873507 1.576637 1.950458 1.656784 1.792803 1.721751 2.240753 1.565738 1.575964 1.535589 1.569098 1.370154 1.561709 1.081027 1.360480 1.563377 1.551116 1.010986 1.388084 1.518204 1.725137 1.185376 1.872961 1.423154 1.339798 1.436212 1.897733 1.848107 1.693502 2.383660 1.490183 1.695149 2.481156 1.799051 1.801021 1.825100 1.291368 1.325722 1.216065 1.446484 1.293946 1.276039 1.026121 1.257078 1.294948 1.347197 1.370597 1.355352 1.380571 1.221304 1.263850 1.468556 1.969828 1.321021 1.384437 1.848115 1.701123 1.811897 2.567570 2.099828 1.493690 1.575755 2.231214 1.736694 2.323898 2.047007 1.512393 2.483443 2.570752 2.361818 1.581093 2.555202 2.415454 2.802038 2.328267 3.007556 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74113 1.22722 0.97936 1.00609 1.11153 0.82721 1.78864 1.79190 1.81217 0.21239 0.21208 0.20880 0.57315 0.61528 0.87551 0.30044 0.37981 0.92330 0.74104 1.22736 0.97762 1.00877 1.06791 0.85142 1.80536 1.79079 1.79958 0.21067 0.21329 0.21204 0.77693 0.58718 0.69386 0.83766 0.41011 0.79851 1.15942 0.83090 0.82640 0.80874 0.94841 0.88561 1.16215 0.21666 0.17909 0.44901 1.17433 0.81388 0.75525 0.43294 0.91110 0.90006 0.80797 -0.17805 -0.38614 0.19979 1.17439 0.81384 0.74027 0.71191 0.89243 0.88434 0.81407 0.05302 -0.01033 0.27638 1.17454 0.81392 0.75666 0.65942 0.90325 0.86708 0.74983 0.14566 -0.05782 0.25810 1.17441 0.81400 0.75759 0.55398 0.91510 0.95353 0.73497 0.05239 0.17801 0.21446 1.17435 0.81413 0.75015 0.53392 0.89510 0.94663 0.78162 -0.03596 0.16750 0.23053 1.17424 0.81441 0.73593 0.69867 0.74112 0.99223 0.95881 0.06864 0.20963 0.19448 1.17440 0.81417 0.75575 0.52150 0.92999 0.91981 0.75828 0.06543 0.03759 0.24821 1.17444 0.81416 0.75948 0.52189 0.93754 0.91199 0.74431 0.13817 -0.02205 0.23960 0.50711 0.21854 0.51343 0.24182 0.50876 0.24893 0.49777 0.22408 0.50871 0.24823 0.51446 0.24943 0.51461 0.25031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N C C C C C C C C H H H H H H H 0.413998 -0.010098 -0.466401 0.568881 -0.350316 -0.270634 -0.348432 -0.257971 -0.588152 -0.225142 -0.219532 0.274347 0.244742 0.242310 0.278145 0.243059 0.236111 0.235086 0.00000 -6.63586050e-01 1.45411857e+00 4.31751455e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6867 3.6960 0.0011 4.0627 -65.6881 -79.5491 -83.0083 7.8665 -0.0009 0.0015 10.3937 -3.4673 -6.9264 7.8665 -0.0009 0.0015 -73.7135 19.8194 -0.0162 -47.4570 23.2780 -0.0199 -17.6865 1.6183 -0.0424 0.0032 -1683.3280 -1075.9533 -102.6029 114.5444 -0.1342 73.0620 -0.0674 0.0351 0.0248 -487.1615 -354.2507 -211.4256 0.0300 -0.1554 23.8766 0 -1159.274708 6.316E-9 3.123E-4 7.7274639,-2.5778329,-5.149631,5.8485235,-0.000664,0.0011409 C01 [X(C8H7N1S2)] -0.663586 1.4541186 0.0004318 @ -0.000301071 0.000288456 0.000001209 -0.000156259 0.000324743 -0.000014447 -0.000093342 -0.001810471 -0.000006714 0.000215634 -0.000073432 -0.000014271 -0.000133909 0.000020408 -0.000000053 0.000592875 0.000933216 0.000046216 -0.000167271 -0.000236703 -0.000007598 0.000103675 0.000251169 0.000001216 -0.000188424 0.000315815 -0.000004772 0.000072886 0.000126902 0.000001224 -0.000068965 -0.000057899 -0.000000892 0.000011685 0.000061391 0.000000236 0.000019196 -0.000095965 0.000000581 0.000041694 -0.000049882 -0.000026262 0.000101678 0.000095528 0.000000175 0.000036213 -0.000048741 0.000024028 -0.000057504 0.000051087 0.000000236 -0.000028791 -0.000095623 -0.000000112 174.22229999999996 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000292326 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7NS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.22229999999996 0 1 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27370.inp" -scrdir="/scratch/" chk=000292326-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 000292326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 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| 0.001755 0.000312 0.017801 0.004729 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.310605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.8782026556 140 316 140 47 47 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 0 174.22229999999996 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.390359 0.000000 1.826841 2.742855 0.000000 2.686160 2.852766 2.336908 0.000000 1.816982 4.085819 2.535744 1.420121 0.000000 2.730816 1.718319 1.386200 1.472630 2.438320 0.000000 4.034759 3.331935 3.696605 1.414637 2.446856 2.570055 0.000000 2.885117 5.316495 3.936679 2.474592 1.408775 3.764204 2.860887 0.000000 2.822176 3.229324 1.466725 3.764818 3.962893 2.550707 5.068284 5.342187 0.000000 4.608427 4.738639 4.755987 2.437014 2.802242 3.829260 1.407537 2.466722 6.199134 0.000000 4.153679 5.563276 4.847247 2.821481 2.416103 4.288410 2.454637 1.412724 6.309285 1.421415 0.000000 4.840685 2.938265 4.125503 2.158977 3.429187 2.800240 1.096041 3.956414 5.342033 2.200180 3.463896 0.000000 3.107122 6.261627 4.536839 3.471327 2.191315 4.629604 3.955617 1.094750 5.834088 3.459300 2.183059 5.051159 0.000000 3.053923 3.975253 2.125169 4.357154 4.384018 3.265238 5.679616 5.697673 1.104587 6.740460 6.745031 6.007114 6.079105 0.000000 3.751771 2.641677 2.074404 4.040220 4.576825 2.615723 5.172528 5.985314 1.102913 6.442365 6.780145 5.216277 6.610870 1.802472 0.000000 3.066012 3.959160 2.125836 4.353331 4.387544 3.257454 5.673028 5.702537 1.104679 6.736662 6.746038 5.996740 6.087747 1.805830 1.801969 0.000000 5.702367 5.393398 5.767900 3.431144 3.896885 4.733386 2.172040 3.451975 7.187292 1.094713 2.181652 2.543158 4.355211 7.747248 7.342686 7.741898 0.000000 5.048176 6.639183 5.900225 3.916873 3.410479 5.383439 3.443525 2.168890 7.354145 2.183921 1.095414 4.370627 2.502798 7.753884 7.860737 7.755912 2.508343 0.000000 C8H7NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.22229999999996 AuxInfo=1/0/N:9,10,11,7,8,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18SS1NC3C3C3C3C3CC3C3HHHHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s3;s7;s8s10;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.2914244 0.7520996 0.4767702 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19165 LenC2= 3640 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.57D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1159.04773303250 -1158.65009619183 0.397636840665 -1158.99777468146 -0.347678489631 -1159.25053476145 -0.252760079984 -1159.25874667557 -0.008211914124 -1159.27373973674 -0.014993061174 -1159.27446858699 -0.000728850247 -1159.27464105775 -0.000172470757 -1159.27465297471 -0.000011916965 -1159.27465386978 -0.000000895064 -1159.27470170284 -0.000047833058 -1159.27470173148 -0.000000028649 -1159.27470161497 0.000000116514 -1159.27470189259 -0.000000277617 -1159.27470190572 -0.000000013134 -1159.27470190672 -0.000000001004 -1159.27470190690 -0.000000000173 -1159.27470190692 -0.000000000024 -1159.27470190692 0.000000000001 -1159.27470191 19 1.155276864937e+03 -4.207288426621e+03 1.156858657121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120487. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.67D-15 1.75D-09 XBig12= 7.06D+02 1.69D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 2.80D+02 2.99D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 2.49D+00 2.03D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 3.52D-03 1.05D-02. 44 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 1.02D-06 1.33D-04. 11 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 7.05D-11 1.22D-06. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 8.34D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.838 -7.166 157.786 -0.031 -0.005 51.256 333.113 -51.796 454.006 -0.042 -0.011 76.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.299S 2018-04-10T04:20:14.000+02:00 -88.15192 -88.03293 -14.07965 -9.98774 -9.96450 -9.94328 -9.93913 -9.93446 -9.93052 -9.92444 -9.92304 -7.75148 -7.63451 -5.77582 -5.76998 -5.75981 -5.65837 -5.65039 -5.64570 -0.90881 -0.80601 -0.74212 -0.73180 -0.68587 -0.66096 -0.62451 -0.57439 -0.55834 -0.51695 -0.46643 -0.45323 -0.43936 -0.42467 -0.41081 -0.39649 -0.37707 -0.37113 -0.36773 -0.33718 -0.32210 -0.31731 -0.31441 -0.28509 -0.24349 -0.23076 -0.18329 -0.17914 -0.08986 -0.08812 -0.05466 -0.01345 0.00781 0.07495 0.09245 0.09497 0.10749 0.11654 0.12252 0.12973 0.14646 0.16007 0.16658 0.18817 0.19909 0.21512 0.22321 0.22527 0.24701 0.25253 0.26115 0.26755 0.31088 0.31207 0.32301 0.33396 0.34125 0.35291 0.35697 0.37190 0.37834 0.38677 0.38833 0.39386 0.42462 0.43489 0.45148 0.45218 0.47622 0.48745 0.49946 0.53911 0.54487 0.56766 0.58001 0.58967 0.60848 0.61472 0.62512 0.66774 0.67925 0.70081 0.73338 0.80215 0.81646 0.84941 0.88317 0.89862 0.93523 0.97379 0.98259 1.03782 1.05096 1.05952 1.10799 1.11588 1.13889 1.16116 1.19698 1.26613 1.36113 1.44016 5.05540 5.10876 5.14743 5.17062 5.20867 5.23157 7.34600 7.50182 22.27066 22.49016 22.53123 22.55437 22.58277 22.66021 22.66371 22.76127 31.44446 191.58786 191.75683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N C C C C C C C C H H H H H H H 0.414133 -0.010255 -0.466611 0.568881 -0.350270 -0.270282 -0.348464 -0.258001 -0.588128 -0.225140 -0.219575 0.274323 0.244724 0.242306 0.278111 0.243055 0.236095 0.235099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S N C C C C C C C C 0.414133 -0.010255 -0.466611 0.568881 -0.350270 -0.270282 -0.074141 -0.013277 0.175345 0.010954 0.015524 0.00000 8.29886843e-01 -1.36615978e+00 4.47419824e-04 1.72837686e+02 -7.16602486e+00 1.57786268e+02 -3.14914491e-02 -5.29336167e-03 5.12564303e+01 -5.8916 -5.4348 0.0016 0.0021 0.0025 6.3708 51.5824 96.4687 120.7505 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 51.2678 96.4643 120.7501 202.8563 205.3024 235.5227 283.5279 398.3596 418.3848 420.6119 446.7186 477.9050 483.6073 609.2467 640.8946 675.3014 725.3429 733.1467 774.0124 877.1431 942.5950 963.6235 998.9688 1015.6777 1041.7805 1070.5383 1120.9816 1129.0196 1149.1004 1174.5892 1260.4321 1296.2440 1336.0832 1394.0886 1419.3559 1435.7662 1448.2980 1470.3216 1476.2495 1575.4526 1602.7405 2981.7947 3077.6651 3095.4114 3134.9020 3141.8922 3155.0822 3170.7952 1.0413 3.8354 4.6160 8.4030 7.3029 4.9668 3.4407 8.0792 3.2668 13.1260 6.3231 4.6551 8.1267 5.0372 5.7330 6.4993 5.8726 2.9039 1.4756 1.3705 6.9136 1.3784 1.3373 2.7495 3.3292 2.7324 1.2891 1.5100 2.4772 1.1272 1.6742 3.3070 3.9837 7.5366 1.2180 2.2766 2.7002 1.0435 1.1150 6.8513 6.9021 1.0319 1.1031 1.1002 1.0862 1.0901 1.0950 1.1004 0.0016 0.0210 0.0397 0.2037 0.1814 0.1623 0.1630 0.7554 0.3369 1.3682 0.7434 0.6264 1.1198 1.1016 1.3874 1.7463 1.8204 0.9196 0.5209 0.6212 3.6191 0.7541 0.7863 1.6712 2.1288 1.8450 0.9544 1.1340 1.9272 0.9163 1.5671 3.2738 4.1899 8.6299 1.4457 2.7651 3.3371 1.3292 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