Gaussian 09 GINC-KIMIK2097 CBGUSER 000154867 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 161.548 0 1 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4524.inp" -scrdir="/scratch/" chk=000154867.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 7 7 8 10 10 11 9 6 11 4 8 9 6 7 8 9 10 12 13 11 14 15 1.7214 1.3483 1.3534 1.3536 1.348 1.3533 1.3983 1.402 1.3911 1.3798 1.3877 1.0871 1.085 1.3818 1.0837 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 3 6 6 7 2 2 5 5 5 10 3 3 5 1 1 4 7 7 11 2 2 10 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 8 9 7 8 8 5 9 9 10 12 12 5 13 13 4 6 6 11 14 14 10 15 15 117.827 118.8989 119.2611 118.4773 118.4389 123.0839 122.1641 121.7962 116.0398 119.8078 120.7809 119.4112 123.0257 114.9759 121.9984 113.3785 122.286 124.3356 117.5852 121.1626 121.2521 124.1386 115.0553 120.8062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 8 4 4 3 3 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 12 12 7 7 14 14 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 6 6 11 11 4 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 9 10 15 9 5 13 1 6 2 9 2 9 10 12 10 12 3 13 3 13 1 4 1 4 11 14 11 14 2 15 2 15 0.0049 179.9903 -0.0049 -179.9997 0.0144 -0.0099 179.989 -179.9873 -0.0051 -0.0003 -179.9865 179.9993 0.0131 -0.0046 179.9975 179.9959 -0.0021 -0.0043 179.9969 179.9953 -0.0035 -0.0145 -179.9951 179.9718 -0.0089 0.0046 179.9969 -179.9974 -0.0051 0.0002 179.9947 -179.9922 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15818 LenC2= 2906 LenP2D= 10539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.19D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02123 0.02145 0.02159 0.02191 0.02241 0.02266 0.02274 0.02286 0.02316 0.02322 0.02328 0.02342 0.14077 0.16000 0.16011 0.16071 0.17704 0.22145 0.23429 0.23994 0.24944 0.25175 0.25845 0.29018 0.35161 0.35385 0.35409 0.35619 0.40324 0.42279 0.43934 0.45227 0.47513 0.48458 0.49362 0.52848 0.54007 0.54258 0.55642 RFO step: Lambda=-2.85813164D-05 EMin= 2.12258041D-02 1 2 3 0.00140522 0.00000142 0.00000000 0.00000138 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.41178 2.60826 2.54878 2.65829 2.55165 2.52823 2.72634 2.70459 2.71378 2.73185 2.63780 2.07061 2.07226 2.71194 2.06805 2.07178 2.04028 2.07077 2.08546 2.05933 2.04863 2.17523 2.15046 2.12684 2.00589 2.07120 2.09050 2.12148 2.16943 2.00274 2.11102 2.02195 2.07503 2.18620 2.07886 2.12018 2.08414 2.16625 2.02408 2.09286 0.00001 -3.14157 -0.00001 3.14158 -0.00001 0.00002 -3.14159 -3.14155 -0.00001 0.00000 3.14157 -3.14159 -0.00001 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14158 -3.14159 0.00002 -0.00004 -3.14159 3.14157 0.00002 -0.00002 3.14159 3.14159 0.00000 0.00002 -3.14157 -3.14158 0.00001 0.00013 -0.00123 0.00063 0.00196 -0.00100 -0.00083 -0.00116 -0.00078 -0.00012 -0.00060 0.00055 -0.00012 -0.00011 -0.00152 -0.00022 -0.00015 0.00038 -0.00059 0.00001 0.00032 0.00046 -0.00078 -0.00024 0.00018 0.00005 0.00003 0.00017 -0.00020 0.00003 0.00008 -0.00011 -0.00016 0.00013 0.00003 -0.00032 0.00009 0.00023 -0.00017 -0.00011 0.00028 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00374 -0.00015 -0.00035 0.00325 -0.00125 -0.00307 -0.00090 0.00007 0.00059 0.00088 -0.00060 -0.00003 0.00016 0.00042 -0.00007 -0.00005 -0.00062 -0.00099 -0.00067 0.00014 -0.00033 0.00019 0.00051 0.00010 -0.00061 -0.00031 -0.00040 0.00071 0.00105 -0.00006 -0.00100 0.00056 -0.00211 0.00155 0.00003 0.00094 -0.00096 0.00026 0.00083 -0.00109 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00044 -0.00216 0.00137 0.00302 -0.00124 -0.00045 -0.00244 -0.00167 -0.00018 -0.00122 0.00155 -0.00029 -0.00032 -0.00296 -0.00046 -0.00032 0.00149 -0.00159 0.00064 0.00105 0.00144 -0.00249 -0.00127 0.00143 -0.00016 0.00024 0.00116 -0.00139 -0.00004 0.00046 -0.00042 -0.00077 0.00105 -0.00028 -0.00096 -0.00024 0.00120 -0.00055 -0.00128 0.00183 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00004 0.00000 -0.00008 0.00004 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00007 -0.00005 0.00007 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00330 -0.00231 0.00102 0.00627 -0.00249 -0.00352 -0.00333 -0.00159 0.00041 -0.00033 0.00095 -0.00032 -0.00016 -0.00254 -0.00054 -0.00037 0.00087 -0.00258 -0.00004 0.00120 0.00111 -0.00230 -0.00077 0.00154 -0.00077 -0.00008 0.00076 -0.00068 0.00101 0.00040 -0.00141 -0.00021 -0.00106 0.00127 -0.00093 0.00069 0.00024 -0.00029 -0.00045 0.00075 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00007 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00007 -0.00003 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 3.41508 2.60596 2.54980 2.66456 2.54916 2.52471 2.72301 2.70300 2.71419 2.73152 2.63875 2.07030 2.07210 2.70940 2.06751 2.07141 2.04115 2.06818 2.08542 2.06052 2.04974 2.17292 2.14969 2.12838 2.00512 2.07112 2.09126 2.12080 2.17044 2.00313 2.10961 2.02175 2.07397 2.18747 2.07793 2.12088 2.08438 2.16596 2.02362 2.09360 -0.00001 -3.14159 0.00001 -3.14159 -0.00001 -0.00001 3.14159 3.14156 0.00002 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00001 0.00003 3.14157 -3.14155 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001958 0.000445 0.005957 0.001406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878955e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 7 7 8 10 10 11 9 6 11 4 8 9 6 7 8 9 10 12 13 11 14 15 1.8054 1.3802 1.3488 1.4067 1.3503 1.3379 1.4427 1.4312 1.4361 1.4456 1.3959 1.0957 1.0966 1.4351 1.0944 1.0963 -DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0006|-DE/DX = 0.002|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 4 3 6 6 7 2 2 5 5 5 10 3 3 5 1 1 4 7 7 11 2 2 10 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 8 9 7 8 8 5 9 9 10 12 12 5 13 13 4 6 6 11 14 14 10 15 15 116.8992 118.6462 119.4879 117.9907 117.378 124.6313 123.2121 121.859 114.9288 118.671 119.7769 121.5521 124.2991 114.7483 120.9526 115.8494 118.8905 125.26 119.1098 121.4775 119.4127 124.117 115.971 119.9119 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 11 11 6 6 8 4 4 3 3 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 12 12 7 7 14 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 6 6 11 11 4 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 9 10 15 9 5 13 1 6 2 9 2 9 10 12 10 12 3 13 3 13 1 4 1 4 11 14 11 14 2 15 2 0.0004 -179.9986 -0.0008 -180.0009 -0.0007 0.0012 180.0001 180.0022 -0.0005 -0.0002 179.9988 -179.9998 -0.0008 0.0005 179.9999 -179.9999 -0.0005 -0.0003 -179.9992 -179.9999 0.0013 -0.0025 180.0003 -180.0015 0.0012 -0.0009 -180.0004 179.9997 0.0002 0.0011 -179.9987 180.0006 -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 0 161.548 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.025498 0.000000 3.860288 4.141398 0.000000 2.577415 3.642194 1.353639 0.000000 3.979803 2.404312 2.407551 2.760411 0.000000 2.721043 1.348335 2.793457 2.416895 1.398329 0.000000 5.127274 2.786097 3.697454 4.162413 1.402030 2.406363 0.000000 4.382382 3.648547 1.348017 2.326616 1.391086 2.396482 2.455618 0.000000 1.721360 2.383739 2.335470 1.353263 2.356484 1.379760 3.640564 2.666551 0.000000 5.300707 2.416631 4.821001 4.994189 2.413636 2.758691 1.387689 3.707357 4.137226 0.000000 4.378360 1.353375 4.940782 4.730569 2.724522 2.313716 2.368765 4.113939 3.597665 1.381831 0.000000 6.101338 3.873164 4.072232 4.814453 2.169660 3.401482 1.087090 2.727553 4.522986 2.142209 3.358162 0.000000 5.462273 4.563522 2.056591 3.279654 2.170712 3.398320 2.743190 1.085021 3.749773 4.120504 4.809389 2.566688 0.000000 6.347402 3.390825 5.799679 6.057242 3.405015 3.841942 2.157857 4.606300 5.220790 1.083667 2.153498 2.482373 4.848917 0.000000 4.916691 2.062308 5.983318 5.665685 3.808587 3.270731 3.366232 5.196782 4.443026 2.150103 1.085164 4.274339 5.888807 2.499799 0.000000 1.6227398 0.9438580 0.5967573 -9.98357 -9.97346 -9.96397 -9.96295 -9.96231 -9.95321 -9.19879 -7.02459 -7.01130 -7.00913 -0.97669 -0.91906 -0.84129 -0.79545 -0.76739 -0.74699 -0.65183 -0.64521 -0.59549 -0.53609 -0.52251 -0.49952 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-0.06122 0.07056 -0.03068 -0.03461 -0.01121 0.00535 0.02051 -0.06308 0.04115 -0.03454 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22400 0.97486 1.00913 1.10188 0.89211 1.80121 1.78566 1.80128 0.22671 0.22806 0.22740 0.91255 0.71292 0.90479 0.87560 0.55439 0.92884 1.15974 0.83027 0.89122 0.74824 0.95290 1.16072 0.81768 -0.09791 0.25340 0.26497 1.16002 0.82998 0.91654 0.78485 1.06879 0.96378 0.80844 0.15148 0.07671 0.27177 1.16001 0.82996 0.91305 0.77933 1.15815 0.85944 0.82970 0.25713 -0.05085 0.26207 1.17423 0.81385 0.76543 0.32363 0.95041 0.93982 0.78376 -0.14564 -0.18696 0.20999 1.17420 0.81378 0.76909 0.25684 0.92941 0.92231 0.81093 -0.15570 0.15319 0.19797 1.17438 0.81401 0.76026 0.53316 0.93093 0.96330 0.72710 0.01038 0.16075 0.21229 1.17434 0.81398 0.76730 0.53741 0.88027 0.97815 0.76279 0.14785 0.17241 0.21262 1.17432 0.81385 0.75839 0.65460 0.93468 0.84544 0.81544 0.18249 -0.03631 0.23653 1.17435 0.81410 0.76065 0.49212 0.96294 0.92998 0.74934 0.12484 -0.08789 0.22664 1.17441 0.81410 0.77452 0.48757 0.89787 0.96775 0.73315 0.14994 0.16011 0.20449 0.51653 0.22452 0.51652 0.21774 0.51580 0.23197 0.51928 0.21616 6.7321 1.9801 -0.0005 7.0173 -71.3022 -69.0899 -69.6898 5.2248 -0.0013 -0.0006 -1.2749 0.9374 0.3375 5.2248 -0.0013 -0.0006 111.1464 59.8180 0.0099 26.7788 -0.5063 -0.0006 6.6265 13.0514 -0.0023 -0.0014 -1326.7934 -885.4387 -71.7371 -64.2592 -0.0313 -52.4026 -0.0185 -0.0166 -0.0194 -371.8754 -245.7494 -171.5821 -0.0114 -0.0036 -30.9924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.073696 0.000000 4.007080 4.244540 0.000000 2.675043 3.716308 1.406708 0.000000 4.111942 2.483527 2.463931 2.834306 0.000000 2.805608 1.380233 2.865208 2.472417 1.442720 0.000000 5.268932 2.872507 3.784224 4.265268 1.431209 2.463325 0.000000 4.516405 3.752254 1.350277 2.371342 1.436071 2.459522 2.539036 0.000000 1.805436 2.470076 2.370983 1.337884 2.435048 1.445633 3.748079 2.712667 0.000000 5.391076 2.459665 4.895159 5.069024 2.431825 2.778462 1.395863 3.781477 4.221688 0.000000 4.421432 1.348759 5.031515 4.797959 2.780682 2.325652 2.440695 4.211697 3.672861 1.435097 0.000000 6.249626 3.968211 4.147720 4.915023 2.192392 3.462124 1.095722 2.800988 4.624999 2.179384 3.449688 0.000000 5.608771 4.676815 2.065312 3.338198 2.210144 3.468384 2.823409 1.096594 3.807032 4.202757 4.921412 2.641562 0.000000 6.435661 3.425237 5.894570 6.148515 3.440271 3.871078 2.177466 4.704464 5.315271 1.094362 2.190818 2.540663 4.961015 0.000000 4.971053 2.077548 6.091825 5.753082 3.876938 3.306316 3.433438 5.306956 4.543376 2.197870 1.096341 4.360917 6.009708 2.519246 0.000000 1.5241319 0.9104012 0.5699539 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15818 LenC2= 2896 LenP2D= 10444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -892.638119658460 -892.651233898214 -0.013114239754 -892.693950928750 -0.042717030536 -892.602620932994 0.091329995756 -892.728307146998 -0.125686214004 -892.735954694180 -0.007647547182 -892.736416060338 -0.000461366158 -892.736464173102 -0.000048112764 -892.736474040523 -0.000009867422 -892.736383201027 0.000090839497 -892.736383057178 0.000000143848 -892.736383260544 -0.000000203366 -892.736383380323 -0.000000119780 -892.736383413997 -0.000000033674 -892.736383415010 -0.000000001012 -892.736383415083 -0.000000000073 -892.736383415078 0.000000000004 -892.736383415088 -0.000000000010 -892.736383415 18 8.903664395142e+02 -3.368133923499e+03 9.511266719024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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. 2.64863014e+00 7.79013233e-01 -2.05270589e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.008771259 -0.036001368 -0.000000341 0.021870937 -0.024604670 0.000010685 -0.001576012 0.028250842 -0.000000952 -0.007441914 -0.021077783 0.000009488 0.014351327 0.016493873 0.000002332 0.021912810 -0.009743114 -0.000006233 0.019667655 0.011880563 0.000003450 -0.019521273 0.019052734 -0.000000217 -0.044763607 0.016939579 -0.000013204 0.008340959 0.028909511 -0.000012330 -0.016101933 -0.038120467 0.000001773 -0.001050928 0.006533813 -0.000001118 0.001682851 0.006871165 0.000001597 0.006620484 0.000568871 0.000002893 0.004779903 -0.005953547 0.000002176 0.044763607 0.015767026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.751263790025 -892.751564547753 -0.000300757729 -892.751488748208 0.000075799545 -892.751584539309 -0.000095791101 -892.751587892392 -0.000003353083 -892.751588137851 -0.000000245459 -892.751588208859 -0.000000071008 -892.751588210182 -0.000000001323 -892.751588210666 -0.000000000484 -892.751588210747 -0.000000000081 -892.751588210748 0.000000000000 -892.751588210747 0.000000000000 -892.751588211 12 8.894790441140e+02 -3.338332111129e+03 9.368207934006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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 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 -100.714244 -14.059532 -14.055862 -14.041719 -10.017145 -9.995786 -9.981100 -9.974551 -9.974002 -9.969283 -9.960757 -9.192986 -7.019215 -7.005504 -7.003743 -0.958868 -0.909173 -0.823619 -0.786408 -0.758133 -0.743226 -0.641938 -0.638626 -0.591009 -0.529615 -0.518185 -0.492181 -0.452138 -0.432087 -0.427012 -0.419318 -0.394362 -0.384899 -0.374368 -0.339040 -0.296037 -0.287691 -0.283893 -0.272604 -0.253012 -0.238540 -0.212631 -0.132080 -0.111165 -0.062052 -0.026764 -0.017141 0.077628 0.078099 0.088342 0.092816 0.108855 0.124117 0.151937 0.165495 0.186249 0.196772 0.204140 0.222106 0.230699 0.251388 0.267533 0.273209 0.276480 0.282622 0.318578 0.326988 0.331466 0.338160 0.354606 0.361288 0.372379 0.394136 0.395225 0.398659 0.413984 0.440535 0.443103 0.455103 0.487840 0.528246 0.538480 0.549537 0.562584 0.570668 0.600418 0.617602 0.637991 0.646270 0.652206 0.668522 0.692798 0.714129 0.756857 0.790993 0.837216 0.843441 0.863062 0.905998 0.927518 0.949607 0.995811 1.060167 1.093339 1.130395 1.156346 1.211098 1.322035 1.382403 1.433272 1.453778 5.868589 5.900051 5.903954 8.820526 22.236697 22.430729 22.500338 22.546449 22.590724 22.634676 22.693424 31.432985 31.488667 31.501477 217.723625 137.016842 22.047503 22.046563 22.045694 15.954529 15.953288 15.955503 15.953202 15.953117 15.954784 15.955164 21.398452 20.478654 20.497278 20.499299 1.918971 1.869458 2.192653 1.893512 1.890569 2.469180 1.748173 1.715853 1.770330 1.466781 1.605931 1.468011 1.443576 1.629864 1.091231 1.643127 1.518474 1.573592 1.294670 1.373462 1.681912 1.346130 2.039631 2.188728 1.961444 2.009361 2.225025 1.656689 1.753311 1.733212 2.926517 1.933225 1.280343 2.093342 1.544397 1.488082 1.345091 2.184946 1.713211 1.527102 1.418828 1.347739 1.297731 1.294791 1.503572 1.841415 1.331953 1.459278 2.178479 1.352420 1.948171 1.963772 1.376805 1.958928 2.253935 1.460391 2.227167 2.441531 1.504472 2.411141 2.252901 1.549093 2.284772 2.467142 2.801966 2.055212 2.889488 2.210215 2.481183 2.835796 2.580360 2.111104 2.396362 2.380901 2.255694 2.460839 2.047801 2.779609 2.685470 2.183201 2.448383 2.665683 2.916199 2.644546 2.929402 2.779882 2.814548 3.044812 2.888017 3.296116 2.801113 2.896438 3.404482 3.817307 3.698606 3.898113 16.516472 16.522041 16.567408 34.868359 57.412663 57.410515 57.402104 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97510 1.00954 1.10131 0.90191 1.80166 1.78368 1.80156 0.22699 0.22871 0.22767 0.91427 0.68120 0.90497 0.90637 0.57524 0.94927 1.15982 0.83022 0.89556 0.76285 0.95047 1.14206 0.81449 -0.09120 0.24575 0.26863 1.16015 0.82987 0.92408 0.80751 1.06031 0.92578 0.81135 0.15047 0.09091 0.27657 1.16005 0.82995 0.91389 0.79411 1.15300 0.84299 0.83088 0.25182 -0.04477 0.26792 1.17435 0.81394 0.76137 0.39319 0.93094 0.91341 0.77011 -0.13724 -0.20795 0.21932 1.17434 0.81388 0.76328 0.36835 0.90233 0.89682 0.79022 -0.15029 0.13912 0.20937 1.17442 0.81405 0.76025 0.54117 0.91640 0.95718 0.72679 0.01263 0.15180 0.21839 1.17441 0.81402 0.76892 0.54617 0.87166 0.96604 0.75292 0.13452 0.16969 0.21871 1.17447 0.81391 0.75534 0.67757 0.90573 0.82010 0.79764 0.18116 -0.03570 0.23484 1.17442 0.81415 0.76032 0.51661 0.95406 0.91131 0.74069 0.12576 -0.08467 0.23289 1.17446 0.81413 0.77537 0.50639 0.89401 0.94899 0.72621 0.13468 0.16259 0.20860 0.51162 0.23178 0.51055 0.22916 0.51140 0.24464 0.51378 0.22929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C C C H H H H 0.042722 0.021350 -0.036996 0.000163 0.368561 0.092576 -0.273077 -0.417057 -0.325065 -0.145521 -0.345439 0.256604 0.260291 0.243955 0.256932 0.00000 2.72369467e+00 8.97034577e-01 -8.40940544e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9229 2.2800 -0.0002 7.2887 -71.5130 -69.0523 -70.4766 4.4015 -0.0002 -0.0002 -1.1657 1.2950 -0.1293 4.4015 -0.0002 -0.0002 115.8072 65.4662 0.0045 29.3111 0.6038 0.0000 7.1153 14.0885 0.0002 -0.0008 -1370.5385 -941.2847 -73.3303 -74.5329 0.0115 -60.5297 0.0105 0.0161 0.0144 -390.4175 -254.8607 -183.2728 0.0039 0.0036 -33.3417 0 -892.7515882 4.271E-9 8.278E-4 -0.8666516,0.9627899,-0.0961383,3.2724369,-0.0001795,-0.0001705 C01 [X(C7H4Cl1N3)] 2.7236947 0.8970346 -0.0000841 @ -0.000117641 -0.000097738 0.000001254 -0.001244648 0.001130421 0.000001158 0.001229980 0.002377304 0.000001502 0.000226116 -0.002590652 0.000000161 0.000247966 -0.001626882 0.000001792 0.000254492 -0.000108282 0.000001510 -0.001549183 0.000697622 -0.000001698 -0.000628722 -0.000091764 -0.000001532 0.000179807 0.000842047 -0.000004274 0.000306601 -0.001722160 0.000001184 0.001367790 0.001462744 -0.000001070 0.000132812 -0.000165712 0.000000112 0.000057887 -0.000130272 0.000000218 -0.000229030 0.000030119 0.000000228 -0.000234228 -0.000006795 -0.000000545 161.548 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000154867 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.548 0 1 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14345.inp" -scrdir="/scratch/" chk=000154867-Freq.chk nprocshared=8 mem=21GB #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 000154867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002614 0.000826 0.008170 0.002493 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.974944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.2806771230 126 292 126 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.073696 0.000000 4.007079 4.244540 0.000000 2.675043 3.716308 1.406707 0.000000 4.111942 2.483527 2.463931 2.834306 0.000000 2.805608 1.380233 2.865208 2.472417 1.442719 0.000000 5.268932 2.872507 3.784224 4.265268 1.431209 2.463325 0.000000 4.516405 3.752254 1.350277 2.371342 1.436071 2.459523 2.539036 0.000000 1.805436 2.470076 2.370984 1.337884 2.435048 1.445634 3.748078 2.712667 0.000000 5.391076 2.459665 4.895159 5.069024 2.431825 2.778462 1.395863 3.781477 4.221688 0.000000 4.421432 1.348759 5.031515 4.797959 2.780682 2.325652 2.440695 4.211698 3.672861 1.435097 0.000000 6.249625 3.968211 4.147720 4.915023 2.192392 3.462122 1.095722 2.800987 4.624998 2.179383 3.449688 0.000000 5.608770 4.676815 2.065312 3.338198 2.210144 3.468383 2.823409 1.096594 3.807032 4.202757 4.921412 2.641562 0.000000 6.435661 3.425237 5.894570 6.148515 3.440271 3.871078 2.177466 4.704464 5.315271 1.094362 2.190818 2.540663 4.961015 0.000000 4.971054 2.077548 6.091825 5.753083 3.876938 3.306316 3.433438 5.306957 4.543376 2.197869 1.096340 4.360917 6.009708 2.519246 0.000000 C7H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:10,7,11,8,5,6,9,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:15ClN2N2N2C3C3C3C3C3C3C3HHHH/rB:;;s3;;s2s5;s5;s3s5;s1s4s6;s7;s2s10;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 1.5241320 0.9104012 0.5699538 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15818 LenC2= 2896 LenP2D= 10444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-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= 15 MxSgA2= 15. 1 Closed 1 0 1 -892.665743868903 -892.667731223551 -0.001987354648 -892.711659485828 -0.043928262277 -892.629009531554 0.082649954274 -892.743792404730 -0.114782873176 -892.751019665877 -0.007227261147 -892.751437837625 -0.000418171748 -892.751483677542 -0.000045839917 -892.751495609108 -0.000011931566 -892.751587411797 -0.000091802689 -892.751587066799 0.000000344998 -892.751587510685 -0.000000443886 -892.751587579834 -0.000000069149 -892.751587616535 -0.000000036701 -892.751587618335 -0.000000001800 -892.751587618458 -0.000000000123 -892.751587618457 0.000000000001 -892.751587618466 -0.000000000009 -892.751587618 18 8.894792561792e+02 -3.338332559659e+03 9.368210387379e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104305. IVT= 68176 IEndB= 68176 NGot= 2818572288 MDV= 2786492112 LenX= 2786492112 LenY= 2786475795 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040867. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.35D-15 2.08D-09 XBig12= 3.82D+02 8.95D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.35D-15 2.08D-09 XBig12= 1.33D+02 2.24D+00. 45 vectors produced by pass 2 Test12= 7.35D-15 2.08D-09 XBig12= 1.42D+00 1.71D-01. 45 vectors produced by pass 3 Test12= 7.35D-15 2.08D-09 XBig12= 1.79D-03 5.64D-03. 44 vectors produced by pass 4 Test12= 7.35D-15 2.08D-09 XBig12= 5.62D-07 1.11D-04. 12 vectors produced by pass 5 Test12= 7.35D-15 2.08D-09 XBig12= 5.68D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 7.35D-15 2.08D-09 XBig12= 9.06D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.995 2.594 125.117 -0.003 0.001 39.843 305.924 12.410 303.171 -0.007 0.004 59.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.100S Fri Sep 1 00:50:11 2017 -100.71424 -14.05953 -14.05585 -14.04171 -10.01714 -9.99578 -9.98109 -9.97455 -9.97399 -9.96928 -9.96075 -9.19299 -7.01921 -7.00550 -7.00374 -0.95886 -0.90917 -0.82362 -0.78641 -0.75813 -0.74322 -0.64194 -0.63862 -0.59101 -0.52961 -0.51818 -0.49218 -0.45213 -0.43209 -0.42700 -0.41931 -0.39436 -0.38490 -0.37436 -0.33904 -0.29604 -0.28769 -0.28390 -0.27261 -0.25301 -0.23854 -0.21263 -0.13207 -0.11116 -0.06205 -0.02676 -0.01714 0.07764 0.07810 0.08836 0.09283 0.10886 0.12412 0.15195 0.16556 0.18626 0.19682 0.20412 0.22216 0.23071 0.25138 0.26762 0.27323 0.27647 0.28264 0.31865 0.32701 0.33144 0.33816 0.35464 0.36131 0.37241 0.39416 0.39521 0.39867 0.41397 0.44056 0.44315 0.45509 0.48784 0.52825 0.53848 0.54952 0.56261 0.57067 0.60042 0.61759 0.63800 0.64625 0.65222 0.66851 0.69275 0.71413 0.75693 0.79102 0.83725 0.84348 0.86308 0.90599 0.92755 0.94960 0.99582 1.06017 1.09335 1.13037 1.15637 1.21109 1.32212 1.38241 1.43328 1.45375 5.86862 5.90016 5.90393 8.82057 22.23670 22.43073 22.50035 22.54646 22.59073 22.63468 22.69343 31.43299 31.48868 31.50148 217.72363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C C C H H H H 0.042635 0.021369 -0.037024 0.000131 0.368501 0.092514 -0.273065 -0.417002 -0.324890 -0.145507 -0.345437 0.256612 0.260280 0.243951 0.256931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N C C C C C C C 0.042635 0.021369 -0.037024 0.000131 0.368501 0.092514 -0.016453 -0.156722 -0.324890 0.098443 -0.088506 0.00000 -2.85607088e+00 -2.56717814e-01 8.43899061e-05 1.39995425e+02 2.59354385e+00 1.25116906e+02 -2.92092845e-03 1.45213881e-03 3.98430855e+01 -1.5635 -0.0014 0.0012 0.0017 8.5327 14.0651 93.1082 165.1273 194.1447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.0257 165.1213 194.1443 222.4524 377.5482 405.8366 417.6626 430.2450 517.4013 525.1020 556.0090 649.1649 650.4331 790.0666 801.8558 814.2768 837.3194 897.3137 931.1736 954.7717 966.5759 999.1984 1028.3984 1128.5903 1206.2456 1220.5408 1262.4290 1264.9257 1344.3002 1375.5307 1388.7566 1427.0278 1490.1439 1532.8128 1593.0303 3134.5423 3135.3997 3143.0025 3172.0694 6.8278 6.0686 11.4946 4.9338 17.1322 4.6448 5.8281 4.6861 10.1372 9.1019 4.3289 4.8556 8.3962 8.1814 1.3151 4.5342 7.4230 1.4651 7.6941 1.4268 7.5207 1.3956 2.5416 1.5449 2.7463 2.3278 2.6566 3.7984 2.8519 3.2800 2.2956 2.6840 5.3860 5.4403 6.3755 1.0917 1.0895 1.0918 1.0997 0.0348 0.0975 0.2553 0.1438 1.4388 0.4507 0.5990 0.5111 1.5989 1.4787 0.7885 1.2056 2.0928 3.0089 0.4982 1.7713 3.0663 0.6950 3.9307 0.7663 4.1398 0.8210 1.5837 1.1594 2.3543 2.0432 2.4945 3.5808 3.0365 3.6565 2.6085 3.2204 7.0464 7.5310 9.5326 6.3196 6.3105 6.3545 6.5194 4.5447 0.6401 1.1992 1.0495 4.2196 2.9447 0.5723 0.2209 0.8288 7.8476 9.3661 1.2833 18.7650 10.0736 41.5097 0.8511 14.7413 30.6999 3.8009 0.3186 46.9981 0.8397 2.4166 0.3608 4.2337 61.7280 7.0784 114.6484 4.4089 16.5402 4.1365 19.9038 3.3801 10.4073 7.6831 7.3748 4.8517 8.6484 17.3975 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.34 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 0.30 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 -0.22 0.00 0.00 0.54 0.00 0.00 0.15 0.00 0.00 0.31 0.00 0.00 -0.42 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 0.34 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 0.29 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.41 0.00 0.00 0.60 0.00 0.00 0.21 0.38 0.18 0.00 -0.27 -0.11 0.00 0.00 -0.12 0.00 -0.08 -0.13 0.00 0.01 -0.08 0.00 -0.06 -0.17 0.00 -0.03 0.11 0.00 0.00 -0.10 0.00 -0.03 -0.16 0.00 -0.21 0.18 0.00 -0.32 0.07 0.00 0.11 0.22 0.00 0.00 -0.10 0.00 -0.24 0.30 0.00 -0.45 0.11 0.00 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 0.17 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 0.25 0.00 0.00 -0.63 0.00 0.00 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