Gaussian 09 GINC-KIMIK2019 CBGUSER 000222925 EM64L-G09RevD.01 4-Dec-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 198.9969999999999 0 1 AuxInfo=1/0/N:10,9,8,7,12,11,2,1,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:16ClClNN2N2N2C3C3C3CC3C3HHHH/rB:;;;;s5;s3;s4s7;s3s4;s3;s1s5s7;s2s6s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2025.inp" -scrdir="/scratch/" chk=000222925.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 000222925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 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 3 3 2 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 12 7 9 10 8 9 6 11 12 8 11 12 13 14 15 16 1.7058 1.6953 1.393 1.4166 1.4645 1.3949 1.3486 1.3125 1.3526 1.359 1.4489 1.4167 1.4205 1.084 1.1087 1.1038 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 6 5 3 3 8 4 4 7 3 3 4 3 3 3 14 14 15 1 1 5 2 2 6 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 10 10 9 11 12 8 11 11 7 12 12 4 13 13 14 15 16 15 16 16 5 7 7 6 8 8 106.7015 125.6102 127.6884 106.0381 122.2678 122.3109 105.6727 136.191 118.1362 109.5819 133.4571 116.961 112.0058 122.7465 125.2477 110.7947 111.1546 110.7946 108.1949 107.5774 108.1947 119.3382 120.6162 120.0457 118.8549 120.8667 120.2784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 10 10 7 7 7 9 9 9 9 9 8 8 11 6 6 5 5 3 3 11 11 3 3 8 8 4 4 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 9 9 6 11 11 12 12 8 8 8 8 11 11 11 11 12 12 12 12 8 11 8 11 4 13 4 13 14 15 16 14 15 16 7 12 3 13 12 1 7 2 8 4 12 4 12 1 5 1 5 2 6 2 6 0.0017 -179.9982 -179.9991 0.001 0.0003 179.9987 -179.9988 -0.0005 59.6657 -179.9965 -59.6592 -120.3353 0.0025 120.3398 0.0034 179.999 -0.0023 179.9994 0.0028 -179.9915 -0.0101 179.9949 0.0062 -0.0032 -179.9997 179.9968 0.0003 -0.0108 -179.9919 179.9893 0.0082 0.0088 179.9973 -179.9958 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 100 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 16 16 16 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= 19568 LenC2= 3561 LenP2D= 12254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.52D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.01276 0.01638 0.01698 0.01759 0.01783 0.01883 0.01945 0.01995 0.02015 0.02307 0.07367 0.07624 0.13537 0.16000 0.16049 0.16079 0.16341 0.24530 0.24793 0.25000 0.25000 0.25000 0.25934 0.26466 0.30461 0.32739 0.32743 0.33276 0.35525 0.35837 0.36025 0.37109 0.40830 0.42223 0.43212 0.45114 0.45823 0.47228 0.51995 0.53413 0.55484 RFO step: Lambda=-6.71804067D-05 EMin= 8.38929847D-03 1 2 3 0.00242915 0.00000788 0.00000000 0.00000667 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.44455 3.40209 2.64304 2.64912 2.78680 2.64885 2.53924 2.62760 2.54795 2.55919 2.71608 2.66662 2.67527 2.05777 2.08113 2.08167 2.08113 1.84672 2.24168 2.19478 1.81336 2.09715 2.08436 1.83933 2.38607 2.05778 1.93276 2.31410 2.03633 1.99262 2.11763 2.17293 1.93151 1.89130 1.93151 1.90382 1.90150 1.90382 2.01816 2.12518 2.13985 2.02834 2.10396 2.15089 0.00003 3.14159 -3.14157 0.00000 0.00000 3.14157 -3.14159 -0.00002 1.05490 -3.14155 -1.05482 -2.08670 0.00004 2.08677 0.00005 -3.14157 -0.00003 3.14159 0.00000 -3.14153 -0.00007 3.14155 0.00007 -0.00005 3.14156 3.14157 0.00000 -0.00004 -3.14149 3.14152 0.00007 0.00007 3.14156 -3.14155 -0.00006 -0.00054 -0.00102 -0.00023 0.00012 -0.00049 -0.00059 0.00035 0.00238 -0.00234 -0.00242 0.00019 0.00112 0.00117 -0.00006 0.00016 -0.00005 0.00016 0.00044 -0.00037 -0.00007 0.00078 0.00005 -0.00020 0.00003 0.00045 -0.00048 -0.00035 0.00052 -0.00017 -0.00090 0.00059 0.00031 -0.00002 0.00005 -0.00002 0.00004 -0.00008 0.00004 0.00074 -0.00115 0.00041 0.00048 -0.00087 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 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 0.00000 0.00538 0.00409 -0.00091 0.00099 0.00157 -0.00013 0.00077 0.00667 -0.00390 -0.00288 0.00142 0.00070 0.00013 -0.00062 0.00018 0.00017 0.00018 -0.00085 -0.00035 0.00120 -0.00143 -0.00315 -0.00060 0.00025 0.00037 -0.00061 0.00066 0.00159 -0.00225 0.00136 0.00044 -0.00181 -0.00043 0.00210 -0.00043 -0.00002 -0.00118 -0.00002 0.00036 -0.00394 0.00358 -0.00025 -0.00278 0.00303 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00103 0.00000 0.00103 -0.00103 0.00000 0.00102 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00007 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00008 -0.00007 0.00006 0.00006 -0.00004 0.00004 -0.00006 -0.00121 -0.00258 0.00001 -0.00050 -0.00228 -0.00150 0.00033 0.00356 -0.00365 -0.00458 -0.00057 0.00293 0.00343 0.00028 0.00028 -0.00035 0.00028 0.00281 -0.00101 -0.00180 0.00444 0.00125 -0.00173 -0.00029 0.00242 -0.00212 -0.00208 0.00164 0.00045 -0.00487 0.00287 0.00200 -0.00009 -0.00144 -0.00010 0.00092 -0.00018 0.00092 0.00255 -0.00347 0.00092 0.00188 -0.00311 0.00123 -0.00010 -0.00001 -0.00007 0.00002 -0.00001 0.00008 -0.00003 0.00005 -0.00020 -0.00002 0.00016 -0.00017 0.00001 0.00019 -0.00017 -0.00006 0.00011 0.00002 -0.00001 -0.00021 0.00022 0.00010 -0.00019 0.00017 0.00008 0.00010 0.00001 0.00015 -0.00031 0.00024 -0.00021 -0.00023 0.00007 -0.00012 0.00019 0.00418 0.00152 -0.00090 0.00050 -0.00071 -0.00162 0.00110 0.01023 -0.00754 -0.00746 0.00085 0.00363 0.00356 -0.00034 0.00047 -0.00018 0.00047 0.00197 -0.00137 -0.00060 0.00301 -0.00190 -0.00234 -0.00005 0.00278 -0.00273 -0.00142 0.00322 -0.00180 -0.00351 0.00332 0.00019 -0.00052 0.00066 -0.00052 0.00091 -0.00137 0.00091 0.00290 -0.00741 0.00450 0.00163 -0.00589 0.00426 -0.00008 -0.00001 -0.00006 0.00001 -0.00001 0.00006 -0.00003 0.00004 -0.00122 -0.00002 0.00119 -0.00120 0.00001 0.00122 -0.00014 -0.00005 0.00009 0.00002 -0.00001 -0.00016 0.00015 0.00007 -0.00014 0.00014 0.00007 0.00009 0.00001 0.00010 -0.00023 0.00018 -0.00015 -0.00018 0.00004 -0.00008 0.00013 3.44872 3.40361 2.64214 2.64962 2.78609 2.64723 2.54034 2.63783 2.54041 2.55172 2.71694 2.67026 2.67883 2.05743 2.08160 2.08149 2.08160 1.84868 2.24032 2.19418 1.81637 2.09525 2.08202 1.83928 2.38885 2.05505 1.93133 2.31732 2.03453 1.98911 2.12095 2.17312 1.93099 1.89196 1.93099 1.90473 1.90014 1.90473 2.02106 2.11777 2.14435 2.02997 2.09806 2.15515 -0.00005 3.14158 3.14156 0.00001 0.00000 -3.14156 3.14157 0.00002 1.05367 -3.14157 -1.05363 -2.08790 0.00005 2.08799 -0.00009 3.14157 0.00006 -3.14158 -0.00001 3.14150 0.00008 -3.14156 -0.00007 0.00009 -3.14155 -3.14153 0.00001 0.00006 3.14147 -3.14149 -0.00008 -0.00010 -3.14159 3.14156 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002422 0.000597 0.009995 0.002432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.060985e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 12 7 9 10 8 9 6 11 12 8 11 12 13 14 15 16 1.8228 1.8003 1.3986 1.4019 1.4747 1.4017 1.3437 1.3905 1.3483 1.3543 1.4373 1.4111 1.4157 1.0889 1.1013 1.1016 1.1013 -DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0024|-DE/DX = -0.0023|-DE/DX = -0.0024|-DE/DX = 0.0002|-DE/DX = 0.0011|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 7 7 9 8 6 5 3 3 8 4 4 7 3 3 4 3 3 3 14 14 15 1 1 5 2 2 6 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 10 10 9 11 12 8 11 11 7 12 12 4 13 13 14 15 16 15 16 16 5 7 7 6 8 8 105.8091 128.439 125.7518 103.8976 120.158 119.4251 105.3859 136.7117 117.9024 110.7387 132.5882 116.6731 114.1686 121.3315 124.4999 110.6673 108.3637 110.6673 109.0809 108.9481 109.0809 115.6318 121.7637 122.6045 116.2152 120.5479 123.2369 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0003|-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 = 0.0007|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004 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 9 9 10 10 7 7 10 10 7 7 7 9 9 9 9 9 8 8 11 6 6 5 5 3 3 11 11 3 3 8 8 4 4 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 9 9 6 11 11 12 12 8 8 8 8 11 11 11 11 12 12 12 8 11 8 11 4 13 4 13 14 15 16 14 15 16 7 12 3 13 12 1 7 2 8 4 12 4 12 1 5 1 5 2 6 2 0.0016 179.9999 180.0014 -0.0003 0.0002 -180.0014 180.0003 -0.0013 60.4412 -179.9977 -60.4366 -119.559 0.0021 119.5633 0.0029 180.0014 -0.0019 -180.0002 0.0 180.0039 -0.004 -180.0022 0.0039 -0.0029 -180.0016 -180.0015 -0.0003 -0.0024 180.0059 -180.0043 0.004 0.0043 -180.002 180.0027 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.9969999999999 AuxInfo=1/0/N:10,9,8,7,12,11,2,1,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:16ClClNN2N2N2C3C3C3CC3C3HHHH/rB:;;;;s5;s3;s4s7;s3s4;s3;s1s5s7;s2s6s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.156820 0.000000 3.329035 4.972280 0.000000 5.034702 3.279701 2.292819 0.000000 2.645743 3.875101 3.763447 4.157800 0.000000 3.884609 2.635266 4.131493 3.764871 1.312531 0.000000 2.716325 4.028570 1.392958 2.323718 2.399046 2.765088 0.000000 4.043734 2.713461 2.264930 1.394911 2.779243 2.410657 1.448854 0.000000 4.680475 4.572234 1.416570 1.348595 4.564578 4.540505 2.254141 2.191788 0.000000 3.223722 6.406503 1.464473 3.706914 4.604710 5.266227 2.541771 3.693163 2.586106 0.000000 1.705788 4.454316 2.606876 3.640228 1.352550 2.334026 1.416744 2.458106 3.664758 3.274800 0.000000 4.465530 1.695315 3.590920 2.586368 2.340171 1.358984 2.446052 1.420489 3.598386 4.943889 2.761026 0.000000 5.526935 5.439251 2.200643 2.163552 5.636755 5.617621 3.289300 3.243743 1.083962 2.908765 4.678311 4.626230 0.000000 2.945745 6.785316 2.127609 4.314992 4.622832 5.415981 2.880195 4.130832 3.305356 1.108687 3.306381 5.259912 3.671776 0.000000 4.308660 7.045079 2.128353 4.036506 5.644701 6.202962 3.438551 4.366970 2.730408 1.103832 4.337452 5.718191 2.614573 1.792177 0.000000 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4.962752 2.733207 0.000000 5.612942 5.471377 2.176809 2.156118 5.645132 5.628572 3.270769 3.221167 1.088926 2.842262 4.655806 4.599467 0.000000 3.118181 6.903206 2.129324 4.322943 4.721113 5.542126 2.935465 4.153353 3.272362 1.101286 3.406971 5.297146 3.594598 0.000000 4.473461 7.055476 2.100437 3.961159 5.686584 6.245854 3.439006 4.312893 2.642440 1.101573 4.381402 5.671379 2.472587 1.794285 0.000000 3.118149 6.903247 2.129323 4.322952 4.721107 5.542139 2.935437 4.153357 3.272384 1.101285 3.406920 5.297152 3.594626 1.792568 1.794284 0.000000 1.1417948 0.5498952 0.3720329 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= 139 139 139 139 139 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 19568 LenC2= 3551 LenP2D= 12182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 16 MxSgA2= 16. 1 Closed 1 0 1 -1369.22511261880 -1369.19046570351 0.034646915290 -1369.28883763169 -0.098371928179 -1369.30312081666 -0.014283184975 -1369.34542635907 -0.042305542413 -1369.34659379385 -0.001167434781 -1369.34674923933 -0.000155445472 -1369.34679161282 -0.000042373497 -1369.34679231218 -0.000000699356 -1369.34685496131 -0.000062649128 -1369.34685513044 -0.000000169129 -1369.34685496102 0.000000169421 -1369.34685519553 -0.000000234512 -1369.34685520285 -0.000000007322 -1369.34685520310 -0.000000000255 -1369.34685520316 -0.000000000055 -1369.34685520314 0.000000000018 -1369.34685520315 -0.000000000009 -1369.34685520 18 1.365285002861e+03 -4.931588087160e+03 1.347284347920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65141318e+00 1.45278996e+00 -1.19030479e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 -0.038685782 -0.032684832 -0.000001791 0.043480388 0.016968124 0.000001437 0.000166340 0.007440093 -0.000002247 0.000226052 0.011552544 0.000006679 -0.043806790 -0.030083717 -0.000011473 0.051436373 0.018816061 -0.000001692 0.012280214 0.000251508 -0.000003290 -0.012439681 -0.004815100 -0.000015449 0.008568034 -0.020017740 -0.000002725 -0.011887979 -0.003012164 -0.000000024 0.033636365 0.037080931 0.000020588 -0.048271935 -0.009887989 0.000009696 -0.001973908 0.002007544 0.000000442 0.001466646 0.002805338 -0.002639125 0.004339136 0.000774541 0.000000342 0.001466525 0.002804858 0.002638633 0.051436373 0.018655341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.36144489202 -1369.36164341929 -0.000198527274 -1369.36161024592 0.000033173375 -1369.36164940045 -0.000039154528 -1369.36165081814 -0.000001417696 -1369.36173817428 -0.000087356138 -1369.36173826987 -0.000000095591 -1369.36173812529 0.000000144585 -1369.36173844486 -0.000000319576 -1369.36173846346 -0.000000018601 -1369.36173846438 -0.000000000920 -1369.36173846445 -0.000000000063 -1369.36173846447 -0.000000000028 -1369.36173846447 0.000000000007 -1369.36173846 14 1.364843143821e+03 -4.903709134655e+03 1.333615012718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 -100.735491 -100.720783 -14.116041 -14.065530 -14.062013 -14.039915 -10.030236 -10.020488 -10.009803 -10.006676 -9.989182 -9.981407 -9.214241 -9.199453 -7.040323 -7.026248 -7.025815 -7.025705 -7.011688 -7.010349 -0.996288 -0.965387 -0.873996 -0.838964 -0.805620 -0.763517 -0.741615 -0.705576 -0.638140 -0.627737 -0.570174 -0.538676 -0.510264 -0.475042 -0.473877 -0.444354 -0.431857 -0.424835 -0.415585 -0.403416 -0.384727 -0.357611 -0.305565 -0.303975 -0.292528 -0.291159 -0.277436 -0.274358 -0.263878 -0.246280 -0.219711 -0.106587 -0.093003 -0.055411 -0.039772 -0.025339 0.041360 0.052870 0.053385 0.067870 0.092513 0.127262 0.130346 0.135685 0.137188 0.165604 0.178128 0.193066 0.209500 0.232922 0.245532 0.247828 0.262473 0.270675 0.287932 0.292329 0.301936 0.323268 0.327719 0.353877 0.365158 0.378017 0.387662 0.401018 0.425126 0.429460 0.440713 0.455160 0.476940 0.507785 0.521349 0.540417 0.556561 0.578282 0.579687 0.595830 0.610482 0.632100 0.656198 0.660677 0.694801 0.700251 0.710726 0.738964 0.773555 0.796815 0.813799 0.836442 0.849530 0.861050 0.869987 0.966514 0.987886 1.028908 1.035666 1.060774 1.085508 1.139845 1.153250 1.160810 1.343239 1.387230 1.442004 1.468653 5.849627 5.863261 5.882938 5.886497 5.897018 5.908302 8.753805 8.859398 22.246704 22.431160 22.487512 22.497130 22.587361 22.671442 31.417353 31.448233 31.496848 31.515247 217.648372 217.770185 137.016848 137.016864 22.045281 22.046987 22.047044 22.046607 15.955400 15.955015 15.954780 15.953078 15.952252 15.957410 21.398450 21.398551 20.478991 20.497908 20.478603 20.498195 20.497750 20.499225 1.792369 1.960341 2.031698 2.288687 2.598336 2.087915 2.828064 1.692063 1.779717 1.874800 1.949511 1.486436 1.766102 1.798921 1.098533 1.595526 2.159421 1.131708 1.400502 1.777437 1.328231 1.524778 2.241300 2.139660 2.188218 1.898659 2.369763 1.593459 2.025180 2.088283 2.230714 1.865399 1.980592 2.996198 2.006920 2.846337 1.682409 1.337886 2.207346 1.688739 1.493616 0.921113 1.913511 2.534416 2.162712 1.180000 1.493976 1.140322 1.467755 1.804658 2.017387 1.300719 1.601471 1.916421 1.650081 1.315946 2.863790 1.391769 2.020346 2.491918 2.695359 1.486899 1.845090 2.493172 1.497350 2.127457 2.029358 2.931428 3.135040 3.171618 2.176341 2.898327 3.111154 2.305075 2.162104 2.165498 2.069821 2.355503 2.795459 2.745674 2.976883 2.920102 2.394208 2.980669 2.590644 2.801045 2.724176 2.430930 2.524786 2.872526 2.689247 2.799240 2.689609 2.534256 2.945453 2.753542 3.252382 3.591679 3.071286 3.082215 4.163529 4.026279 4.136065 4.230836 16.515564 16.515442 16.568926 16.512214 16.568203 16.525929 34.837613 34.897982 57.410517 57.400774 57.392855 57.406273 57.400499 57.389378 80.082897 80.079210 80.043235 80.067630 561.880925 562.013705 1.364843143821D+03 PT361.500S Mon Dec 4 03:29:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N N C C C C C C H H H H 0.071330 0.107804 -0.161430 -0.045068 0.021907 0.010824 0.391640 0.157188 -0.206043 -0.627386 -0.382600 -0.374359 0.277452 0.261296 0.236149 0.261295 0.00000 -14.03992 -10.03024 -10.02049 -10.00980 -10.00668 -9.98918 -9.98141 -9.21424 -9.19945 -7.04032 -7.02625 -7.02581 -7.02570 -7.01169 -7.01035 -0.99629 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31.49685 31.51525 217.64837 217.77018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|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 -100.73549 -100.72078 -14.11604 -14.06553 -14.06201 -14.03992 -10.03024 -10.02049 -10.00980 -10.00668 -9.98918 -9.98141 -9.21424 -9.19945 -7.04032 -7.02625 -7.02581 -7.02570 -7.01169 -7.01035 -0.99629 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-0.02076 -0.02172 -0.16452 0.04582 -0.04447 -0.01385 0.01807 0.03383 -0.00823 -0.02684 -0.00133 -0.00473 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74386 1.22398 0.97508 1.00962 1.09787 0.90818 1.78794 1.79662 1.80236 0.22831 0.22754 0.22769 0.73590 0.84768 0.91446 0.66323 0.83526 0.96724 0.74386 1.22398 0.97509 1.00958 1.10131 0.90435 1.78493 1.79995 1.80198 0.22857 0.22711 0.22758 0.69814 0.89221 0.91105 0.59960 0.87379 0.95119 1.15923 0.83098 0.83248 0.70499 0.98228 0.97177 1.12225 0.07044 0.07969 0.40719 1.15988 0.83016 0.89770 0.78007 1.01336 1.00453 0.87206 0.06180 0.13576 0.28172 1.16005 0.82996 0.91355 0.79083 0.84073 1.13573 0.85092 -0.05925 0.25998 0.27350 1.16007 0.82993 0.91539 0.79928 0.99737 0.96958 0.85404 0.15127 0.05038 0.27541 1.17427 0.81405 0.76152 0.24754 0.86494 0.90170 0.85172 -0.03069 -0.21951 0.20403 1.17431 0.81397 0.76540 0.33973 0.91441 0.86381 0.83257 -0.13541 0.01946 0.21912 1.17445 0.81413 0.78576 0.43028 0.87348 0.88710 0.79953 0.13162 0.10973 0.20407 1.17423 0.81442 0.73713 0.71240 0.73696 0.97960 0.98065 0.06806 0.19250 0.21490 1.17439 0.81403 0.74462 0.66967 0.83062 0.86704 0.84891 0.00423 0.15746 0.23883 1.17442 0.81399 0.74917 0.69935 0.83324 0.88793 0.81842 0.05490 0.08119 0.23471 0.50958 0.21620 0.50749 0.22719 0.50991 0.25578 0.50749 0.22719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N N C C C C C C H H H H 0.007180 0.045723 -0.161292 -0.037049 0.003999 -0.002705 0.430444 0.192635 -0.210144 -0.610831 -0.349800 -0.347332 0.274222 0.265320 0.234311 0.265320 0.00000 -2.74699666e+00 1.54177869e+00 -1.14019390e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9822 3.9188 -0.0003 8.0067 -77.3609 -92.2168 -81.7935 -5.0742 0.0001 0.0000 6.4295 -8.4264 1.9969 -5.0742 0.0001 0.0000 -70.3998 66.6347 0.0046 -38.2529 34.4864 -0.0001 -7.1045 8.8968 0.0007 0.0017 -1996.5866 -1311.2802 -89.3021 -119.0747 -0.0430 -163.2911 -0.0095 -0.0484 -0.0080 -555.0367 -363.0029 -231.6246 -0.0019 -0.0160 -40.5239 0 -1369.3617385 5.066E-9 0.001307 4.7802002,-6.2648465,1.4846463,-3.7725306,0.0000525,-0.0000007 C01 [X(C6H4Cl2N4)] -2.7469967 1.5417787 -0.000114 @ 0.000136355 0.000758791 -0.000002522 -0.001086574 -0.000094847 -0.000001951 0.000615232 -0.000300829 -0.000002060 -0.000245339 -0.001500175 0.000004981 -0.004066715 0.000270131 -0.000004089 0.002198213 0.003475993 -0.000003035 -0.001759061 0.001052990 0.000001640 0.000261004 0.001804968 -0.000008333 -0.001022943 0.001272960 -0.000002770 0.000554385 0.000397063 0.000000221 0.002736513 -0.003184349 0.000010411 0.001580353 -0.003605214 0.000007382 0.000158127 0.000018055 0.000000512 -0.000040168 -0.000165434 0.000070636 0.000020874 -0.000034554 -0.000000051 -0.000040256 -0.000165550 -0.000070971 198.9969999999999 AuxInfo=1/0/N:10,9,8,7,12,11,2,1,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:16ClClNN2N2N2C3C3C3CC3C3HHHH/rB:;;;;s5;s3;s4s7;s3s4;s3;s1s5s7;s2s6s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000222925 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.9969999999999 0 1 AuxInfo=1/0/N:10,9,8,7,12,11,2,1,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:16ClClNN2N2N2C3C3C3CC3C3HHHH/rB:;;;;s5;s3;s4s7;s3s4;s3;s1s5s7;s2s6s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9012.inp" -scrdir="/scratch/" chk=000222925-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 000222925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 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 3 3 2 2 2 2 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 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| 0.004068 0.001306 0.013002 0.003737 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.663616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.8892003244 144 328 144 51 51 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:10,9,8,7,12,11,2,1,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:16ClClNN2N2N2C3C3C3CC3C3HHHH/rB:;;;;s5;s3;s4s7;s3s4;s3;s1s5s7;s2s6s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.348004 0.000000 3.439855 5.045751 0.000000 5.163099 3.320018 2.305040 0.000000 2.695698 4.001435 3.787738 4.201208 0.000000 4.017104 2.688711 4.176538 3.786367 1.390465 0.000000 2.832281 4.109988 1.398639 2.336112 2.420666 2.807262 0.000000 4.148938 2.799301 2.255817 1.401713 2.813453 2.437186 1.437290 0.000000 4.775016 4.607363 1.401856 1.343710 4.570281 4.546741 2.233764 2.162208 0.000000 3.380280 6.503884 1.474713 3.712981 4.678824 5.364686 2.587570 3.705224 2.560422 0.000000 1.822776 4.531495 2.611651 3.643074 1.348317 2.373835 1.411116 2.440348 3.639912 3.347868 0.000000 4.552992 1.800310 3.578155 2.579682 2.370160 1.354263 2.428332 1.415693 3.564065 4.962752 2.733207 0.000000 5.612942 5.471378 2.176810 2.156118 5.645132 5.628573 3.270769 3.221167 1.088926 2.842262 4.655807 4.599467 0.000000 3.118182 6.903206 2.129324 4.322943 4.721113 5.542126 2.935465 4.153353 3.272362 1.101287 3.406971 5.297147 3.594598 0.000000 4.473461 7.055477 2.100437 3.961159 5.686584 6.245855 3.439006 4.312893 2.642440 1.101573 4.381402 5.671379 2.472587 1.794285 0.000000 3.118149 6.903248 2.129323 4.322953 4.721107 5.542140 2.935437 4.153358 3.272385 1.101286 3.406920 5.297152 3.594626 1.792569 1.794285 0.000000 C6H4Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:10,9,8,7,12,11,2,1,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2/rA:16ClClNN2N2N2C3C3C3CC3C3HHHH/rB:;;;;s5;s3;s4s7;s3s4;s3;s1s5s7;s2s6s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.1417947 0.5498951 0.3720328 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= 19568 LenC2= 3551 LenP2D= 12182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 16 MxSgA2= 16. 1 Closed 1 0 1 -1369.25097986008 -1369.20994143021 0.041038429868 -1369.29729448230 -0.087353052088 -1369.32378543346 -0.026490951158 -1369.35905289821 -0.035267464749 -1369.36122787432 -0.002174976113 -1369.36164423013 -0.000416355809 -1369.36172611993 -0.000081889798 -1369.36173086761 -0.000004747678 -1369.36175760412 -0.000026736516 -1369.36175749393 0.000000110189 -1369.36175767246 -0.000000178525 -1369.36175791459 -0.000000242137 -1369.36175793436 -0.000000019761 -1369.36175793499 -0.000000000633 -1369.36175793503 -0.000000000036 -1369.36175793507 -0.000000000045 -1369.36175793504 0.000000000030 -1369.36175794 18 1.364842838395e+03 -4.903708229188e+03 1.333614432533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 939524096 MDV= 884939327 LenX= 884939327 LenY= 884918150 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031339. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.30D-15 1.96D-09 XBig12= 3.68D+02 1.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.30D-15 1.96D-09 XBig12= 1.86D+02 3.17D+00. 48 vectors produced by pass 2 Test12= 9.30D-15 1.96D-09 XBig12= 2.46D+00 2.36D-01. 48 vectors produced by pass 3 Test12= 9.30D-15 1.96D-09 XBig12= 2.52D-03 6.42D-03. 44 vectors produced by pass 4 Test12= 9.30D-15 1.96D-09 XBig12= 9.37D-07 1.14D-04. 15 vectors produced by pass 5 Test12= 9.30D-15 1.96D-09 XBig12= 1.66D-10 1.64D-06. 2 vectors produced by pass 6 Test12= 9.30D-15 1.96D-09 XBig12= 2.23D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.355 -0.698 123.148 0.005 0.001 46.572 333.598 -6.357 275.676 0.013 0.002 70.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.500S Mon Dec 4 03:31:24 2017 -100.73552 -100.72078 -14.11604 -14.06554 -14.06202 -14.03992 -10.03025 -10.02050 -10.00980 -10.00669 -9.98919 -9.98141 -9.21426 -9.19945 -7.04034 -7.02627 -7.02582 -7.02573 -7.01169 -7.01035 -0.99629 -0.96539 -0.87400 -0.83897 -0.80563 -0.76352 -0.74162 -0.70557 -0.63814 -0.62774 -0.57018 -0.53868 -0.51027 -0.47504 -0.47388 -0.44436 -0.43186 -0.42484 -0.41558 -0.40342 -0.38473 -0.35761 -0.30558 -0.30398 -0.29253 -0.29116 -0.27744 -0.27436 -0.26388 -0.24628 -0.21972 -0.10659 -0.09301 -0.05542 -0.03977 -0.02535 0.04134 0.05285 0.05338 0.06786 0.09250 0.12718 0.13030 0.13567 0.13718 0.16557 0.17807 0.19304 0.20949 0.23291 0.24549 0.24768 0.26248 0.27066 0.28791 0.29233 0.30193 0.32330 0.32768 0.35386 0.36513 0.37800 0.38761 0.40101 0.42508 0.42947 0.44073 0.45518 0.47691 0.50779 0.52136 0.54042 0.55655 0.57827 0.57967 0.59584 0.61045 0.63211 0.65619 0.66069 0.69478 0.70024 0.71073 0.73893 0.77356 0.79678 0.81378 0.83639 0.84953 0.86105 0.86996 0.96652 0.98790 1.02889 1.03562 1.06071 1.08547 1.13977 1.15324 1.16077 1.34316 1.38725 1.44203 1.46867 5.84966 5.86322 5.88292 5.88646 5.89701 5.90831 8.75378 8.85938 22.24669 22.43116 22.48751 22.49712 22.58735 22.67143 31.41735 31.44823 31.49684 31.51524 217.64836 217.77017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N N C C C C C C H H H H 0.007193 0.045684 -0.161121 -0.036997 0.004023 -0.002716 0.430190 0.192489 -0.210115 -0.610945 -0.349680 -0.347229 0.274203 0.265354 0.234313 0.265354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N N C C C C C C 0.007193 0.045684 -0.161121 -0.036997 0.004023 -0.002716 0.430190 0.192489 0.064088 0.154076 -0.349680 -0.347229 0.00000 2.20774413e+00 2.24673567e+00 1.14324438e-04 1.60355109e+02 -6.97941442e-01 1.23148496e+02 5.25693989e-03 6.20460404e-04 4.65717677e+01 -0.0024 0.0016 0.0022 6.6720 8.4069 11.1925 80.0154 88.4653 104.3784 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 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 79.9749 88.4639 104.3729 179.8513 190.6362 207.1255 252.4111 297.3514 315.4523 349.7560 447.7043 509.7461 555.2222 571.6055 593.9472 630.7503 630.8890 696.5715 767.5745 848.7296 883.2851 937.2878 1006.2883 1031.2277 1099.2626 1124.0240 1176.6906 1217.3119 1236.1584 1289.6797 1308.0130 1366.5356 1414.8057 1464.6581 1465.3535 1483.3347 1514.3993 1569.0454 3016.0258 3117.7938 3123.5037 3229.9595 3.9259 3.5734 1.3866 6.7905 16.1687 7.0648 4.9537 4.1872 20.6801 12.6981 10.4036 7.3825 7.4219 10.1685 11.8420 9.4551 4.8213 6.6914 10.6842 1.4306 10.4673 11.0203 12.0115 2.0521 5.0830 1.3178 3.1483 7.2702 2.9511 3.7202 5.4177 7.8872 2.3368 1.6233 1.0395 1.0872 9.0234 8.5863 1.0330 1.1032 1.1025 1.0991 0.0148 0.0165 0.0089 0.1294 0.3462 0.1786 0.1859 0.2181 1.2125 0.9152 1.2286 1.1302 1.3480 1.9575 2.4613 2.2163 1.1306 1.9129 3.7088 0.6072 4.8116 5.7041 7.1663 1.2858 3.6189 0.9809 2.5683 6.3475 2.6569 3.6457 5.4612 8.6779 2.7560 2.0517 1.3150 1.4094 12.1928 12.4545 5.5364 6.3184 6.3373 6.7559 0.3367 2.7051 0.8900 3.3494 0.4794 0.5033 0.3457 1.9148 0.1797 0.0000 14.6505 21.3226 6.1768 0.5678 0.0015 19.8271 11.0648 5.9346 0.1384 17.6991 28.1630 15.0449 14.9327 15.3478 64.4002 0.6061 4.7246 350.4159 33.2960 4.8911 21.7298 11.1563 20.7038 36.3319 19.9321 26.7981 2.1583 30.8569 23.8242 8.6542 7.2650 0.3019 17 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.09 -0.19 0.33 -0.50 0.00 0.00 0.14 0.19 -0.33 -0.50 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.08 0.19 -0.37 0.47 0.00 0.00 -0.23 -0.19 0.37 0.47 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.48 -0.15 0.00 0.00 0.68 0.02 -0.48 -0.15 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