Gaussian 09 GINC-KIMIK2034 CBGUSER 000239474 EM64L-G09RevD.01 4-Feb-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 146.14929999999998 0 1 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28558.inp" -scrdir="/scratch/" chk=000239474.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 000239474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 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 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 2 3 3 3 4 4 5 5 6 8 8 8 9 10 10 10 7 10 6 9 5 14 15 7 9 6 7 8 11 12 13 16 17 18 19 1.7532 1.802 1.3558 1.3667 1.412 1.0152 1.0127 1.3542 1.3609 1.4341 1.4159 1.4914 1.1009 1.1052 1.0981 1.0997 1.0969 1.1009 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 5 5 14 7 3 3 6 2 2 5 1 1 4 6 6 6 11 11 12 2 2 4 1 1 1 17 17 18 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 14 15 15 9 6 7 7 5 8 8 4 5 5 11 12 13 12 13 13 4 16 16 17 18 19 18 19 19 104.9536 118.3081 115.4434 114.6403 110.6455 117.1366 121.659 122.2098 115.8524 121.1475 117.1681 121.6844 117.9065 119.1098 122.9809 111.2677 111.3513 111.9341 106.716 108.5802 106.7384 124.5695 117.5184 117.912 107.9194 111.4939 111.8519 108.8463 109.2619 107.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 9 9 6 6 14 14 15 15 9 9 7 7 3 3 7 7 3 3 6 6 2 2 2 5 5 5 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 10 10 10 6 6 9 9 5 5 5 5 7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 4 5 17 18 19 5 8 4 16 6 7 6 7 1 5 2 16 2 8 2 8 1 4 1 4 11 12 13 11 12 13 -14.6056 165.9925 174.2252 54.7392 -65.5614 -0.1588 179.8859 -0.2826 179.8306 160.1827 -26.1346 29.807 -156.5104 -178.9403 0.4368 0.149 -179.9646 174.7349 -5.3118 0.6731 -179.3737 4.5187 -174.8512 178.5447 -0.8252 -121.7037 -2.7862 116.6052 58.3412 177.2588 -63.3498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3232 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.48D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00488 0.00688 0.00898 0.01343 0.01422 0.01770 0.01849 0.02103 0.02166 0.02802 0.05016 0.07243 0.07493 0.10043 0.10404 0.13240 0.15680 0.15908 0.16002 0.16006 0.16023 0.16068 0.16150 0.16413 0.20755 0.23903 0.24993 0.25004 0.25048 0.25240 0.26112 0.26983 0.29931 0.33140 0.33477 0.33580 0.33638 0.33795 0.33983 0.34094 0.35084 0.39210 0.41763 0.43698 0.45313 0.48954 0.49805 0.50432 0.52566 0.59654 RFO step: Lambda=-1.19963754D-07. 1 2 3 0.00193846 0.00000385 0.00000000 0.00000348 0.00000054 0.00000054 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 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 3.46517 3.54828 2.58972 2.56779 2.62358 1.92245 1.91885 2.55342 2.58105 2.70495 2.70850 2.85559 2.09491 2.07892 2.09494 2.06554 2.08052 2.07566 2.07571 1.74941 2.05133 2.10951 2.10695 2.06671 2.04598 2.13073 2.12990 2.02255 2.11938 2.05648 2.10733 2.08296 2.06315 2.13708 1.95052 1.90087 1.95032 1.89037 1.87952 1.89044 2.19005 2.05158 2.04156 1.84072 1.90979 1.91031 1.94321 1.94304 1.91517 -0.00238 3.13878 3.13852 1.04658 -1.05265 0.00025 -3.14137 -0.00062 3.14112 3.13640 -0.00553 -0.00046 3.14081 -3.14131 0.00074 0.00013 3.14157 -3.14138 0.00024 0.00053 -3.14104 -0.00029 3.14086 3.14100 -0.00105 -2.08792 -0.00011 2.08767 1.05365 3.14146 -1.05394 0.00004 0.00010 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00014 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00038 0.00043 0.00005 0.00003 -0.00009 -0.00007 -0.00008 -0.00010 0.00001 -0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00005 -0.00004 0.00003 -0.00004 0.00001 0.00003 0.00004 0.00008 0.00003 -0.00011 0.00004 -0.00010 0.00005 -0.00006 -0.00004 0.00011 -0.00012 -0.00004 0.00007 0.00013 0.00002 -0.00005 -0.00010 0.00002 0.00009 -0.00008 -0.00016 -0.00031 0.00015 0.00020 0.00016 0.00047 0.00035 0.00140 0.00135 0.00144 -0.00001 -0.00016 0.00006 -0.00024 0.00134 0.00081 0.00183 0.00130 -0.00018 -0.00005 -0.00003 0.00027 -0.00055 -0.00041 -0.00005 0.00009 0.00071 0.00059 0.00021 0.00009 0.00032 0.00038 0.00033 0.00018 0.00024 0.00019 -0.00002 0.00017 -0.00007 -0.00004 -0.00002 0.00001 0.00003 -0.00019 0.00007 0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00005 -0.00003 -0.00006 0.00000 -0.00003 -0.00008 0.00006 0.00008 0.00002 -0.00009 -0.00003 -0.00002 0.00009 -0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00012 0.00011 0.00001 0.00007 0.00006 -0.00013 0.00004 -0.00005 -0.00005 0.00004 0.00001 -0.00013 0.00008 -0.00022 0.00002 0.00014 0.00008 0.00142 0.00233 0.00165 0.00165 0.00163 -0.00032 -0.00011 0.00063 0.00090 0.00214 0.00297 -0.00098 -0.00015 0.00018 -0.00077 -0.00009 -0.00036 0.00033 0.00013 -0.00045 -0.00066 -0.00071 0.00024 0.00008 0.00102 0.00036 0.00025 0.00027 0.00056 0.00045 0.00047 0.00037 0.00060 -0.00002 -0.00001 -0.00011 -0.00006 -0.00005 -0.00029 0.00009 0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00006 0.00000 -0.00007 -0.00003 -0.00008 -0.00012 0.00009 0.00004 0.00002 -0.00006 0.00001 0.00007 0.00012 -0.00019 0.00003 -0.00009 0.00006 -0.00006 -0.00016 0.00022 -0.00012 0.00003 0.00013 0.00000 0.00006 -0.00011 -0.00016 0.00006 0.00010 -0.00020 -0.00008 -0.00053 0.00017 0.00034 0.00024 0.00189 0.00268 0.00305 0.00299 0.00306 -0.00033 -0.00027 0.00069 0.00066 0.00348 0.00378 0.00085 0.00115 0.00001 -0.00082 -0.00012 -0.00009 -0.00022 -0.00028 -0.00050 -0.00057 0.00000 0.00082 0.00029 0.00111 0.00069 0.00063 0.00060 0.00075 0.00069 0.00066 3.46554 3.54889 2.58970 2.56778 2.62347 1.92239 1.91880 2.55313 2.58113 2.70496 2.70847 2.85556 2.09487 2.07893 2.09489 2.06554 2.08045 2.07563 2.07563 1.74929 2.05142 2.10955 2.10698 2.06665 2.04599 2.13080 2.13002 2.02236 2.11941 2.05639 2.10739 2.08290 2.06299 2.13730 1.95040 1.90091 1.95044 1.89037 1.87958 1.89034 2.18990 2.05164 2.04165 1.84052 1.90972 1.90978 1.94338 1.94338 1.91541 -0.00049 3.14146 3.14157 1.04958 -1.04959 -0.00008 3.14155 0.00006 -3.14141 3.13988 -0.00174 0.00039 -3.14123 -3.14130 -0.00008 0.00002 3.14149 3.14159 -0.00004 0.00002 3.14158 -0.00028 -3.14150 3.14128 0.00006 -2.08723 0.00053 2.08828 1.05439 -3.14103 -1.05328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000026 0.006535 0.001939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.161523e-07 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 2 3 3 3 4 4 5 5 6 8 8 8 9 10 10 10 7 10 6 9 5 14 15 7 9 6 7 8 11 12 13 16 17 18 19 1.8337 1.8777 1.3704 1.3588 1.3883 1.0173 1.0154 1.3512 1.3658 1.4314 1.4333 1.5111 1.1086 1.1001 1.1086 1.093 1.101 1.0984 1.0984 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 6 5 5 14 7 3 3 6 2 2 5 1 1 4 6 6 6 11 11 12 2 2 4 1 1 1 17 17 18 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 14 15 15 9 6 7 7 5 8 8 4 5 5 11 12 13 12 13 13 4 16 16 17 18 19 18 19 19 100.2341 117.5326 120.8663 120.7194 118.4138 117.2259 122.082 122.0344 115.8836 121.4315 117.8274 120.7411 119.3447 118.2098 122.4455 111.7564 108.9119 111.7448 108.3102 107.6884 108.3145 125.4808 117.5466 116.9726 105.4654 109.4231 109.4527 111.3376 111.3278 109.7311 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 7 7 7 9 9 6 6 14 14 15 15 9 9 7 7 3 3 7 7 3 3 6 6 2 2 2 5 5 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 10 10 10 6 6 9 9 5 5 5 5 7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 4 5 17 18 19 5 8 4 16 6 7 6 7 1 5 2 16 2 8 2 8 1 4 1 4 11 12 13 11 12 -0.1364 179.8387 179.8241 59.9648 -60.3127 0.0142 180.0128 -0.0357 -180.0269 179.7023 -0.3166 -0.0261 -180.045 -179.9836 0.0423 0.0076 179.9989 180.0124 0.0139 0.0302 180.0316 -0.0165 -180.0421 179.9658 -0.0599 -119.6291 -0.0061 119.6149 60.3695 -180.0075 -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 0 146.14929999999998 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.508096 0.000000 3.042066 3.720538 0.000000 2.670192 2.414670 3.723476 0.000000 2.737487 2.430263 1.412006 2.434383 0.000000 4.042347 1.355774 2.485176 2.782794 1.434111 0.000000 1.753200 2.755186 2.475867 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 N 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 H 1S|2S|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|19 H 1S|2S 0.74099 1.22744 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0.4361 -2.7495 -1.5486 3.1856 -58.7575 -64.0875 -69.5302 6.7527 -0.2861 3.4063 5.3676 0.0376 -5.4051 6.7527 -0.2861 3.4063 -18.5490 11.5593 -21.2803 -19.5266 -5.0189 -9.1188 -17.2720 10.6490 -14.5010 -2.2931 -1485.0215 -589.3035 -97.5747 62.8036 -22.3285 54.9849 34.5726 -24.6943 13.0149 -417.0074 -301.4819 -139.7572 6.5160 -0.5046 18.3695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14929999999998 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.608022 0.000000 3.068040 3.717029 0.000000 2.759829 2.422051 3.707872 0.000000 2.810941 2.443939 1.388340 2.440917 0.000000 4.121487 1.370422 2.467263 2.786972 1.431397 0.000000 1.833690 2.774336 2.468346 1.351212 1.433276 2.427837 0.000000 5.368542 2.468786 2.943757 4.297587 2.558052 1.511111 3.834742 0.000000 4.021990 1.358816 4.133359 1.365831 2.745032 2.333668 2.319466 3.710720 0.000000 1.877671 5.278446 4.824536 2.907713 4.215470 5.253096 2.848074 6.682788 4.255800 0.000000 5.585043 3.213293 2.950806 4.829002 2.891920 2.180425 4.221464 1.108578 4.371479 7.014498 0.000000 6.234543 2.513239 4.019286 4.749632 3.451671 2.138068 4.565246 1.100119 3.869684 7.377358 1.790388 0.000000 5.585532 3.213099 2.950712 4.828881 2.891863 2.180294 4.221653 1.108595 4.371165 7.013661 1.790181 1.790450 0.000000 2.615047 4.540416 1.017319 4.037020 2.100388 3.388690 2.692300 3.960911 4.733751 4.482850 3.911806 5.035705 3.909681 0.000000 4.077906 4.050647 1.015413 4.533022 2.097340 2.688876 3.387336 2.597197 4.735971 5.838812 2.426912 3.693541 2.427019 1.746161 0.000000 4.860886 2.101160 5.226369 2.101067 3.838056 3.318185 3.298900 4.569087 1.093039 4.731638 5.255591 4.520381 5.255122 5.810114 5.815126 0.000000 2.416664 6.346838 5.484698 4.000717 5.083782 6.228491 3.800917 7.610579 5.354045 1.100966 7.882836 8.364909 7.882916 4.967435 6.494007 5.823736 0.000000 2.470584 5.132366 5.145250 2.782285 4.388472 5.268349 3.009388 6.725655 4.028356 1.098390 6.994313 7.335161 7.219013 4.922026 6.135525 4.377686 1.816209 0.000000 2.471009 5.137831 5.144658 2.789626 4.390299 5.271697 3.013112 6.728132 4.035400 1.098417 7.222227 7.338599 6.994429 4.918383 6.134890 4.385877 1.816126 1.796557 0.000000 2.1185377 0.8344101 0.6032648 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3230 LenP2D= 11155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.32D-03 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -795.551626167153 -795.576208206888 -0.024582039735 -795.714529685271 -0.138321478383 -795.721593587869 -0.007063902598 -795.738978293409 -0.017384705541 -795.740703163321 -0.001724869912 -795.740808185148 -0.000105021827 -795.740814322685 -0.000006137537 -795.740817393073 -0.000003070387 -795.740898480377 -0.000081087304 -795.740898520780 -0.000000040403 -795.740898513276 0.000000007504 -795.740898610615 -0.000000097338 -795.740898617230 -0.000000006615 -795.740898617463 -0.000000000233 -795.740898617473 -0.000000000010 -795.740898617483 -0.000000000010 -795.740898617 17 7.931461608116e+02 -3.066827404078e+03 8.804663216432e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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. 1.71584788e-01 -1.08175067e+00 -6.09254375e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010396719 -0.042762966 0.007987806 0.003215403 0.017321024 -0.000220731 0.000673097 0.010645239 -0.011718991 -0.002842925 0.010043479 -0.001602957 -0.012831958 -0.005353734 0.007591676 0.008465431 -0.002354102 -0.000157977 -0.008168945 0.018270256 -0.001796436 -0.012348782 -0.000312946 0.003188124 -0.004314816 -0.002413863 -0.000667067 0.015874175 0.024882342 -0.003250091 -0.000098220 -0.004967315 0.001999052 0.005519065 0.001117442 -0.000512070 -0.000620509 -0.005817724 -0.004723068 0.011078978 -0.004127158 0.003487259 -0.011769558 -0.003889858 0.001795885 0.000214817 -0.004584592 0.000194287 0.000696628 -0.004371479 0.000768700 -0.001980084 -0.001154661 0.000831994 -0.001158516 -0.000169384 -0.003195394 0.042762966 0.009328039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.750763345235 -795.750788165055 -0.000024819821 -795.750788122876 0.000000042180 -795.750788332452 -0.000000209576 -795.750788361510 -0.000000029058 -795.750788366275 -0.000000004765 -795.750788366456 -0.000000000182 -795.750788366479 -0.000000000023 -795.750788366483 -0.000000000004 -795.750788366487 -0.000000000005 -795.750788366 10 7.928055872028e+02 -3.054968020066e+03 8.748157127048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096959 -14.025583 -14.003531 -13.995901 -9.970468 -9.968112 -9.950760 -9.948513 -9.922112 -9.900765 -7.698412 -5.721731 -5.716265 -5.707980 -0.905942 -0.852728 -0.816227 -0.730176 -0.701596 -0.661331 -0.609215 -0.583208 -0.539915 -0.509588 -0.479815 -0.439841 -0.436132 -0.402277 -0.390465 -0.381609 -0.366396 -0.359447 -0.350913 -0.337403 -0.309099 -0.297922 -0.279729 -0.244037 -0.219435 -0.194742 -0.183718 -0.058432 -0.041478 -0.010615 0.024541 0.057923 0.082570 0.096367 0.117326 0.122402 0.137326 0.156516 0.165183 0.165684 0.175301 0.180907 0.191373 0.203199 0.234022 0.236156 0.245599 0.252088 0.270577 0.279123 0.280498 0.297022 0.305435 0.314756 0.325137 0.337158 0.359990 0.375540 0.394996 0.407117 0.418641 0.431890 0.436927 0.437067 0.484026 0.517396 0.532565 0.552594 0.571035 0.571123 0.608672 0.640031 0.645546 0.683974 0.699308 0.732044 0.744396 0.786718 0.804025 0.832164 0.871365 0.890838 0.925096 0.945402 0.983440 1.033490 1.053631 1.063510 1.069823 1.102506 1.123570 1.173385 1.176143 1.220118 1.281334 1.399788 1.416373 1.442416 5.116875 5.141488 5.243320 7.437221 22.346126 22.485030 22.546714 22.576894 22.635981 22.688843 31.478516 31.520472 31.535431 191.692647 121.096112 22.046851 22.045458 22.045940 15.954952 15.955534 15.956031 15.955615 15.956423 15.955581 18.392175 17.451895 17.460442 17.472393 1.797970 1.914718 2.057019 1.946130 1.770283 1.513386 1.631004 1.741646 1.811061 1.498602 1.620450 1.550936 1.402749 0.998334 1.185684 0.994356 1.305979 1.095076 1.353996 1.431774 1.372005 1.879783 1.451567 1.987865 1.742601 1.933015 1.669402 1.822815 1.752581 1.811410 2.395040 1.438821 2.062343 1.347568 1.221021 1.239279 0.971369 1.559325 1.380021 0.927287 1.232356 1.187121 1.643056 1.451126 1.906607 1.260767 1.255755 1.215651 1.513219 1.376334 1.361608 1.445234 1.563691 1.541171 1.655018 1.415648 2.378583 1.683984 1.484078 2.710191 2.528605 2.662574 1.762492 2.088953 2.650168 2.630609 1.900607 2.775078 3.566743 2.307448 2.547012 2.392220 2.733080 2.055560 2.074049 2.352469 2.394648 2.352162 2.801326 2.826673 2.764859 2.894270 2.890690 2.825900 3.077212 2.864357 2.534098 2.846228 2.530653 2.717305 2.758346 2.669241 2.740894 2.680823 2.728326 3.801698 3.706868 4.015590 13.842063 13.883786 13.879297 29.772377 57.411938 57.398708 57.392286 57.411571 57.389458 57.385208 80.071358 80.071923 80.069357 495.251352 7.928055872028D+02 PT732.500S Sun Feb 4 20:32:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N C C C C C C H H H H H H H H H 0.239387 -0.037121 -0.606769 0.013027 0.234731 0.161115 -0.352802 -0.802486 -0.408232 -0.850232 0.239717 0.272636 0.223994 0.306220 0.305286 0.241138 0.251902 0.293934 0.274555 0.00000 -9.96811 -9.95076 -9.94851 -9.92211 -9.90077 -7.69841 -5.72173 -5.71627 -5.70798 -0.90594 -0.85273 -0.81623 -0.73018 -0.70160 -0.66133 -0.60921 -0.58321 -0.53991 -0.50959 -0.47981 -0.43984 -0.43613 -0.40228 -0.39046 -0.38161 -0.36640 -0.35945 -0.35091 -0.33740 -0.30910 -0.29792 -0.27973 -0.24404 -0.21943 -0.19474 -0.18372 -0.05843 -0.04148 -0.01061 0.02454 0.05792 0.08257 0.09637 0.11733 0.12240 0.13733 0.15652 0.16518 0.16568 0.17530 0.18091 0.19137 0.20320 0.23402 0.23616 0.24560 0.25209 0.27058 0.27912 0.28050 0.29702 0.30543 0.31476 0.32514 0.33716 0.35999 0.37554 0.39500 0.40712 0.41864 0.43189 0.43693 0.43707 0.48403 0.51740 0.53257 0.55259 0.57103 0.57112 0.60867 0.64003 0.64555 0.68397 0.69931 0.73204 0.74440 0.78672 0.80402 0.83216 0.87137 0.89084 0.92510 0.94540 0.98344 1.03349 1.05363 1.06351 1.06982 1.10251 1.12357 1.17339 1.17614 1.22012 1.28133 1.39979 1.41637 1.44242 5.11687 5.14149 5.24332 7.43722 22.34613 22.48503 22.54671 22.57689 22.63598 22.68884 31.47852 31.52047 31.53543 191.69265 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09696 -14.02558 -14.00353 -13.99590 -9.97047 -9.96811 -9.95076 -9.94851 -9.92211 -9.90077 -7.69841 -5.72173 -5.71627 -5.70798 -0.90594 -0.85273 -0.81623 -0.73018 -0.70160 -0.66133 -0.60921 -0.58321 -0.53991 -0.50959 -0.47981 -0.43984 -0.43613 -0.40228 -0.39046 -0.38161 -0.36640 -0.35945 -0.35091 -0.33740 -0.30910 -0.29792 -0.27973 -0.24404 -0.21943 -0.19474 -0.18372 -0.05843 -0.04148 -0.01061 0.02454 0.05792 0.08257 0.09637 0.11733 0.12240 0.13733 0.15652 0.16518 0.16568 0.17530 0.18091 0.19137 0.20320 0.23402 0.23616 0.24560 0.25209 0.27058 0.27912 0.28050 0.29702 0.30543 0.31476 0.32514 0.33716 0.35999 0.37554 0.39500 0.40712 0.41864 0.43189 0.43693 0.43707 0.48403 0.51740 0.53257 0.55259 0.57103 0.57112 0.60867 0.64003 0.64555 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-0.04059 -0.30006 1.05681 0.65335 0.17478 0.26789 0.28173 0.39095 0.00180 -0.03522 0.08494 -0.08787 0.01475 -0.00528 0.02742 0.03668 0.00110 -0.00135 0.02404 0.00499 -0.00466 0.00425 0.00025 -0.00151 -0.00252 0.00701 0.00002 0.00006 -0.00018 0.00002 -0.00030 0.00040 0.00031 0.00025 0.00450 0.00013 0.00043 0.00145 0.00067 0.00099 -0.00062 -0.00037 -0.00077 -0.01447 -0.00828 -0.00153 0.01138 -0.00073 -0.01973 0.00826 0.00068 -0.01331 0.03503 -0.02630 0.07412 -0.10811 0.00936 -0.04584 0.02217 -0.01564 0.00533 -0.09619 -0.03193 0.00042 0.08615 0.00913 0.06971 0.06359 0.05213 -0.22240 0.18765 -0.00586 0.11558 0.30938 -1.18205 0.22390 0.29022 -0.36361 -0.57098 1.68038 -0.77098 -0.11790 0.02835 0.10880 0.10591 0.13201 0.22428 -0.06664 0.08389 -0.37118 -0.04386 -0.22842 -0.04776 0.05594 0.00771 -0.10983 -0.14936 0.13641 -0.10272 -0.06114 0.02808 -0.06379 0.11689 -0.12185 -0.18060 0.18305 0.02159 0.01357 -0.06340 0.07269 -0.27783 -0.00934 -0.01602 -0.06956 -0.09606 0.04468 0.00542 -0.45932 0.01496 0.05561 1.08902 -0.22149 0.49632 -0.85375 -0.15092 -0.05162 0.07332 0.48860 -1.88415 -1.04455 -0.39340 0.29914 -0.35786 0.29948 -0.17138 0.06658 0.00274 0.18037 -0.08747 -0.02015 -0.17445 -0.02619 -0.01339 -0.00655 -0.19492 -0.01853 0.01480 -0.01078 -0.00515 0.00759 0.01187 -0.00363 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 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 19 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 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0.81021 0.75972 0.99255 0.94933 1.21702 0.21845 0.18411 0.55980 1.15971 0.83036 0.88240 0.73969 1.11738 0.96697 0.85738 0.18209 -0.05522 0.29902 1.17435 0.81402 0.76207 0.31586 0.93420 0.83656 0.81079 -0.17028 0.00024 0.18084 1.17438 0.81410 0.76358 0.31884 0.90723 0.86587 0.78981 -0.02219 0.01098 0.23413 1.17434 0.81406 0.74246 0.64028 0.87072 0.88113 0.82200 0.07825 0.06716 0.26952 1.17419 0.81431 0.72339 0.72525 0.88161 0.93825 0.91660 0.17191 0.25776 0.19162 1.17440 0.81429 0.77688 0.47569 0.83494 0.95672 0.78648 0.21139 0.16645 0.21987 1.17430 0.81431 0.73074 0.80835 0.84954 0.86619 0.97124 0.18260 0.15136 0.26022 0.50631 0.26844 0.50538 0.22211 0.50630 0.26847 0.48982 0.18012 0.49388 0.17551 0.51591 0.24174 0.50611 0.25281 0.50496 0.20996 0.50503 0.21028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N C C C C C C H H H H H H H H H 0.159895 -0.039191 -0.681624 0.020221 0.341337 0.143270 -0.359929 -0.794892 -0.417102 -0.808851 0.225252 0.272507 0.225231 0.330063 0.330617 0.242353 0.241072 0.285077 0.284695 0.00000 4.70809933e-02 -1.25721662e+00 -3.94115009e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1197 -3.1955 -0.0100 3.1978 -59.2598 -62.3287 -69.7420 7.8953 -0.0146 0.0244 4.5170 1.4481 -5.9651 7.8953 -0.0146 0.0244 -23.1704 6.4222 -0.2752 -22.8191 -4.3524 -0.0638 -18.1384 12.2125 -0.1240 0.0031 -1537.4474 -585.5865 -88.4253 70.4212 -0.7505 68.9134 0.4842 -0.9864 0.4412 -421.9794 -307.7127 -140.7506 0.1311 -0.3041 22.0649 0 -795.7507884 2.235E-9 5.474E-5 3.3582748,1.076641,-4.4349158,5.8699579,-0.0108255,0.0181073 C01 [X(C6H9N3S1)] 0.047081 -1.2572166 -0.0039412 @ -0.000042844 -0.000101883 0.000008488 0.000028910 -0.000053304 -0.000013249 -0.000002605 0.000024838 -0.000029971 0.000044131 -0.000186615 0.000012774 0.000040698 -0.000064660 0.000017582 -0.000018451 0.000029011 0.000028478 -0.000077628 0.000214691 -0.000059247 0.000040376 -0.000010739 -0.000011130 -0.000056575 0.000065848 0.000015026 0.000146153 0.000121916 -0.000002715 0.000001474 0.000019540 -0.000006265 -0.000016495 -0.000000184 -0.000004313 -0.000009193 0.000023460 0.000013535 -0.000015611 -0.000008928 0.000029666 0.000008609 -0.000008318 -0.000005019 0.000002763 0.000001246 -0.000000780 -0.000031333 -0.000012242 0.000002275 -0.000014186 -0.000023431 -0.000000648 -0.000028192 -0.000030244 0.000005514 146.14929999999998 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239474 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.14929999999998 0 1 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27649.inp" -scrdir="/scratch/" chk=000239474-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 000239474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 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 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| 0.000215 0.000059 0.008160 0.002587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.633699e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.5959385946 126 288 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14929999999998 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.608022 0.000000 3.068040 3.717030 0.000000 2.759829 2.422051 3.707872 0.000000 2.810941 2.443939 1.388340 2.440917 0.000000 4.121487 1.370423 2.467263 2.786972 1.431397 0.000000 1.833690 2.774336 2.468346 1.351212 1.433275 2.427837 0.000000 5.368542 2.468786 2.943757 4.297587 2.558052 1.511111 3.834742 0.000000 4.021989 1.358816 4.133358 1.365830 2.745031 2.333668 2.319466 3.710720 0.000000 1.877671 5.278446 4.824536 2.907713 4.215470 5.253096 2.848074 6.682788 4.255800 0.000000 5.585043 3.213293 2.950807 4.829003 2.891921 2.180425 4.221465 1.108578 4.371479 7.014498 0.000000 6.234543 2.513239 4.019286 4.749633 3.451672 2.138068 4.565246 1.100118 3.869685 7.377359 1.790388 0.000000 5.585531 3.213099 2.950712 4.828881 2.891864 2.180294 4.221652 1.108596 4.371164 7.013661 1.790182 1.790450 0.000000 2.615048 4.540416 1.017318 4.037021 2.100389 3.388690 2.692300 3.960911 4.733751 4.482851 3.911807 5.035705 3.909680 0.000000 4.077906 4.050647 1.015413 4.533022 2.097340 2.688876 3.387336 2.597197 4.735970 5.838812 2.426913 3.693541 2.427019 1.746160 0.000000 4.860885 2.101159 5.226369 2.101067 3.838055 3.318184 3.298900 4.569087 1.093039 4.731638 5.255590 4.520381 5.255122 5.810114 5.815126 0.000000 2.416664 6.346838 5.484698 4.000717 5.083781 6.228491 3.800917 7.610579 5.354045 1.100966 7.882836 8.364909 7.882916 4.967436 6.494007 5.823736 0.000000 2.470583 5.132366 5.145249 2.782285 4.388472 5.268348 3.009388 6.725654 4.028356 1.098389 6.994313 7.335160 7.219012 4.922027 6.135525 4.377686 1.816209 0.000000 2.471009 5.137831 5.144658 2.789626 4.390299 5.271697 3.013112 6.728133 4.035400 1.098417 7.222228 7.338600 6.994430 4.918384 6.134891 4.385877 1.816126 1.796557 0.000000 C6H9N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14929999999998 AuxInfo=1/0/N:8,10,9,6,5,7,3,2,4,1/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:19SN2NN2C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s2s5;s1s4s5;s6;s2s4;s1;s8;s8;s8;s3;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.1185379 0.8344101 0.6032648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3230 LenP2D= 11155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.32D-03 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -795.561816490067 -795.567873401122 -0.006056911055 -795.717257481949 -0.149384080827 -795.720202225738 -0.002944743788 -795.748484223348 -0.028281997610 -795.750504591446 -0.002020368099 -795.750699504409 -0.000194912963 -795.750710828306 -0.000011323897 -795.750716250391 -0.000005422085 -795.750776562117 -0.000060311726 -795.750776636163 -0.000000074046 -795.750776633200 0.000000002964 -795.750776722287 -0.000000089088 -795.750776728998 -0.000000006711 -795.750776729336 -0.000000000338 -795.750776729351 -0.000000000015 -795.750776729356 -0.000000000005 -795.750776729356 0.000000000000 -795.750776729 18 7.928056359757e+02 -3.054968139957e+03 8.748157886578e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33055756. 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 3.18D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.04D+02 1.81D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 5.96D-01 1.85D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.39D-04 1.92D-03. 40 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 4.04D-08 5.52D-05. 7 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 3.40D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 6.06D-16 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.382 0.839 116.435 -0.011 0.012 50.648 269.705 16.625 261.840 0.011 0.054 76.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506.100S Sun Feb 4 20:34:41 2018 -88.09696 -14.02558 -14.00353 -13.99590 -9.97047 -9.96811 -9.95076 -9.94851 -9.92211 -9.90077 -7.69841 -5.72173 -5.71626 -5.70798 -0.90594 -0.85273 -0.81623 -0.73017 -0.70160 -0.66133 -0.60921 -0.58321 -0.53991 -0.50959 -0.47981 -0.43984 -0.43613 -0.40228 -0.39046 -0.38161 -0.36640 -0.35945 -0.35091 -0.33740 -0.30910 -0.29792 -0.27973 -0.24404 -0.21943 -0.19474 -0.18372 -0.05843 -0.04148 -0.01062 0.02454 0.05792 0.08257 0.09637 0.11733 0.12240 0.13733 0.15652 0.16519 0.16569 0.17530 0.18091 0.19137 0.20320 0.23402 0.23616 0.24560 0.25209 0.27058 0.27913 0.28051 0.29703 0.30543 0.31476 0.32514 0.33714 0.35999 0.37554 0.39501 0.40712 0.41865 0.43189 0.43694 0.43707 0.48404 0.51742 0.53256 0.55260 0.57104 0.57112 0.60866 0.64002 0.64556 0.68399 0.69932 0.73204 0.74440 0.78673 0.80403 0.83217 0.87137 0.89084 0.92510 0.94540 0.98344 1.03349 1.05363 1.06352 1.06982 1.10251 1.12358 1.17338 1.17611 1.22012 1.28134 1.39982 1.41637 1.44242 5.11686 5.14148 5.24332 7.43723 22.34613 22.48503 22.54672 22.57690 22.63598 22.68884 31.47852 31.52047 31.53543 191.69265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N C C C C C C H H H H H H H H H 0.159885 -0.039175 -0.681607 0.020251 0.341355 0.143253 -0.359935 -0.794848 -0.417150 -0.808849 0.225242 0.272506 0.225221 0.330058 0.330609 0.242348 0.241070 0.285074 0.284691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N N C C C C C C 0.159885 -0.039175 -0.020941 0.020251 0.341355 0.143253 -0.359935 -0.071878 -0.174802 0.001986 0.00000 -1.09566030e-01 -1.25338657e+00 5.28310943e-03 1.46382224e+02 8.38811659e-01 1.16435064e+02 -1.06425227e-02 1.20681770e-02 5.06476154e+01 -9.3833 -5.1542 0.0021 0.0025 0.0028 3.8940 44.4246 80.9182 101.4389 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 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|A|A|A 44.1359 80.9170 101.4360 161.8634 166.6630 215.6888 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