Gaussian 09 GINC-KIMIK2034 CBGUSER 000221099 EM64L-G09RevD.01 30-Nov-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 163.54399999999998 0 1 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2863.inp" -scrdir="/scratch/" chk=000221099.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 000221099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 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 (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 2 2 3 4 4 5 5 6 6 7 8 9 9 9 11 10 3 7 12 8 6 11 10 11 7 8 9 10 13 14 15 16 1.7097 1.3553 1.3999 1.0139 1.3664 1.3846 1.3271 1.3214 1.4157 1.4102 1.4672 1.4696 1.4387 1.1008 1.1087 1.1008 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 6 10 4 4 7 2 2 6 3 3 6 7 7 7 13 13 14 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 12 12 8 11 11 7 8 8 6 9 9 6 10 10 13 14 15 14 15 15 5 8 8 5 16 16 113.9869 119.4939 126.5192 105.401 115.6386 118.6369 132.3819 122.325 105.2931 105.1924 124.1449 130.6628 110.1267 134.0045 115.8688 112.5375 110.1321 112.5398 106.5483 108.185 106.5495 119.7523 119.1175 121.1302 126.4004 119.5202 114.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 3 3 12 12 2 2 11 11 6 6 11 11 10 10 4 4 8 8 4 4 7 7 2 2 2 6 6 6 3 3 6 6 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 3 7 7 7 7 8 8 6 6 11 11 10 10 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 6 9 6 9 6 10 7 8 5 16 1 8 4 16 2 9 2 9 3 10 3 10 13 14 15 13 14 15 1 5 1 5 -0.0016 179.9985 -0.0002 -179.999 179.9997 0.0009 0.0027 -179.9967 179.9975 -0.0049 0.0151 179.9713 -179.9949 0.01 -0.0182 -179.9765 179.9997 -0.0017 0.0018 -179.9996 179.9989 -0.0015 -0.0029 179.9967 61.3004 -179.9772 -61.2517 -118.698 0.0244 118.7499 0.003 179.9981 -179.9964 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 100 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= 3240 NPrTT= 16535 LenC2= 3034 LenP2D= 10830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.77D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01168 0.01463 0.01592 0.01649 0.01713 0.01757 0.01862 0.01878 0.01966 0.02163 0.02279 0.07291 0.07698 0.13375 0.15985 0.16000 0.16000 0.16185 0.19244 0.23288 0.24833 0.24959 0.25000 0.25896 0.27442 0.32053 0.32838 0.33155 0.33534 0.33590 0.34099 0.36296 0.39523 0.41933 0.42513 0.44849 0.45941 0.47244 0.49656 0.54039 0.57497 0.59595 RFO step: Lambda=-9.09498537D-06. 1 2 3 0.00191069 0.00000259 0.00000000 0.00000181 0.00000029 0.00000029 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 3.43588 2.63107 2.61356 1.92831 2.59930 2.61081 2.54046 2.50663 2.64156 2.67860 2.75072 2.82889 2.69396 2.08982 2.08200 2.08981 2.06517 2.03350 2.04517 2.20451 1.77385 1.99036 2.06999 2.27907 2.15983 1.84428 1.81471 2.18380 2.28468 1.95843 2.30978 2.01498 1.95654 1.89270 1.95655 1.88577 1.88404 1.88580 2.07042 2.09429 2.11848 2.21274 2.06021 2.01024 -0.00001 -3.14157 0.00007 -3.14153 -3.14156 0.00002 -0.00006 3.14153 -3.14154 0.00012 -0.00026 -3.14129 3.14144 -0.00001 0.00022 3.14126 3.14155 -0.00003 -0.00010 3.14151 -3.14154 0.00005 0.00010 -3.14149 1.06151 -3.14119 -1.06068 -2.08011 0.00038 2.08089 0.00004 3.14148 -3.14155 -0.00011 -0.00006 0.00056 -0.00050 -0.00005 -0.00036 -0.00050 0.00008 -0.00098 0.00003 0.00033 0.00069 -0.00019 0.00046 -0.00001 -0.00006 -0.00001 -0.00008 -0.00034 0.00003 0.00031 0.00065 0.00011 0.00026 -0.00007 -0.00009 0.00016 0.00015 0.00029 -0.00044 -0.00061 0.00083 -0.00022 0.00014 0.00005 0.00014 -0.00014 -0.00008 -0.00014 0.00027 -0.00031 0.00004 -0.00010 -0.00006 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00037 0.00019 -0.00017 -0.00008 0.00005 -0.00004 0.00013 -0.00017 -0.00008 -0.00004 0.00005 -0.00004 -0.00016 -0.00007 0.00004 -0.00007 0.00008 0.00019 -0.00028 0.00010 -0.00028 -0.00003 0.00003 -0.00006 0.00014 -0.00008 0.00000 0.00015 -0.00015 0.00017 0.00007 -0.00024 -0.00012 0.00009 -0.00012 0.00006 0.00005 0.00006 -0.00012 -0.00010 0.00023 -0.00013 -0.00011 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00089 0.00146 -0.00147 -0.00021 -0.00069 -0.00111 0.00035 -0.00188 -0.00014 0.00066 0.00220 -0.00042 0.00094 -0.00011 -0.00019 -0.00011 -0.00019 -0.00094 -0.00077 0.00171 0.00192 0.00045 0.00089 -0.00071 0.00010 0.00061 0.00046 0.00154 -0.00200 -0.00205 0.00320 -0.00115 0.00090 0.00013 0.00091 -0.00102 -0.00004 -0.00102 0.00095 -0.00136 0.00040 -0.00070 -0.00071 0.00141 0.00002 -0.00009 -0.00020 -0.00011 -0.00008 0.00001 0.00017 0.00017 -0.00010 -0.00031 0.00066 -0.00075 0.00040 0.00000 -0.00053 0.00085 0.00010 -0.00001 0.00028 0.00018 -0.00013 -0.00013 -0.00030 -0.00030 0.00057 -0.00007 -0.00070 0.00069 0.00005 -0.00058 -0.00012 0.00029 -0.00011 0.00029 0.00126 0.00165 -0.00164 -0.00029 -0.00064 -0.00115 0.00048 -0.00205 -0.00022 0.00062 0.00224 -0.00046 0.00078 -0.00018 -0.00016 -0.00018 -0.00012 -0.00075 -0.00105 0.00180 0.00164 0.00042 0.00092 -0.00077 0.00024 0.00053 0.00046 0.00169 -0.00215 -0.00188 0.00326 -0.00138 0.00078 0.00022 0.00079 -0.00097 0.00001 -0.00097 0.00083 -0.00146 0.00063 -0.00083 -0.00082 0.00165 0.00002 -0.00009 -0.00020 -0.00011 -0.00008 0.00001 0.00017 0.00017 -0.00010 -0.00031 0.00065 -0.00073 0.00039 0.00000 -0.00052 0.00083 0.00009 -0.00001 0.00028 0.00018 -0.00012 -0.00012 -0.00029 -0.00029 0.00051 -0.00007 -0.00064 0.00063 0.00005 -0.00053 -0.00011 0.00028 -0.00011 0.00029 3.43714 2.63272 2.61192 1.92802 2.59865 2.60966 2.54094 2.50458 2.64134 2.67923 2.75296 2.82843 2.69473 2.08964 2.08184 2.08964 2.06505 2.03275 2.04412 2.20631 1.77549 1.99079 2.07090 2.27830 2.16007 1.84481 1.81517 2.18549 2.28252 1.95655 2.31304 2.01359 1.95732 1.89293 1.95734 1.88481 1.88405 1.88483 2.07125 2.09283 2.11911 2.21191 2.05939 2.01189 0.00001 3.14153 -0.00012 3.14154 3.14155 0.00003 0.00011 -3.14149 3.14155 -0.00019 0.00039 3.14116 -3.14136 -0.00001 -0.00030 -3.14109 -3.14154 -0.00003 0.00017 -3.14150 3.14152 -0.00007 -0.00019 3.14141 1.06202 -3.14126 -1.06132 -2.07948 0.00043 2.08037 -0.00007 -3.14142 3.14152 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000978 0.000260 0.006641 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.268067e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 4 4 5 5 6 6 7 8 9 9 9 11 10 3 7 12 8 6 11 10 11 7 8 9 10 13 14 15 16 1.8182 1.3923 1.383 1.0204 1.3755 1.3816 1.3444 1.3265 1.3979 1.4175 1.4556 1.497 1.4256 1.1059 1.1017 1.1059 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A25 A26 A27 3 3 7 2 6 10 4 4 7 2 2 6 3 3 6 7 7 7 13 13 14 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 12 12 8 11 11 7 8 8 6 9 9 6 10 10 13 14 15 14 15 15 5 8 8 5 16 16 116.5111 117.1799 126.309 101.6341 114.0394 118.6015 130.5813 123.7491 105.6696 103.9752 125.1225 130.9023 112.2099 132.3404 115.4497 112.1016 108.4439 112.1019 108.0469 107.9473 108.0483 118.6262 119.9941 121.3797 126.7806 118.0412 115.1782 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 7 12 3 3 12 12 2 2 11 11 6 6 11 11 10 10 4 4 8 8 4 4 7 7 2 2 2 6 6 6 3 3 6 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 3 7 7 7 7 8 8 6 6 11 11 10 10 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 8 8 6 9 6 9 6 10 7 8 5 16 1 8 4 16 2 9 2 9 3 10 3 10 13 14 15 13 14 15 1 5 1 -0.0007 180.0015 0.0043 180.0034 180.0019 0.001 -0.0033 -180.0033 180.0031 0.0068 -0.015 180.0172 -180.0089 -0.0004 0.0124 -180.019 -180.0025 -0.0016 -0.0058 -180.0048 180.003 0.0031 0.006 180.006 60.8199 -179.9772 -60.7724 -119.1813 0.0217 119.2264 0.0023 -180.0063 180.0023 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54399999999998 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.559661 0.000000 3.260122 1.355285 0.000000 4.547592 3.602842 3.631392 0.000000 2.628916 4.505787 3.728280 2.448540 0.000000 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0.23260 0.20924 -0.87673 -0.17415 0.22522 -0.00005 -0.11803 -0.38524 -0.34500 -0.00035 0.41199 -0.00088 0.01416 -0.27372 2.11732 0.00136 1.03956 1.53069 -0.00099 1.12243 0.64637 -0.56830 -0.03185 0.00024 1.05206 0.02072 0.99706 -0.50312 -0.11745 0.00055 0.21172 0.00117 0.74289 0.16904 0.00006 0.62479 -1.31213 -0.44015 0.94229 0.01588 -0.48231 0.00127 -0.46528 1.11863 -0.60176 1.63223 -0.18378 0.03574 -0.45369 -0.56112 -0.61207 0.82775 0.00024 -0.63835 -1.00202 -0.74847 -3.39219 -1.14395 0.25849 -1.08204 -0.70262 -1.16071 0.00013 -0.00006 0.03376 -0.10888 -0.15289 0.00429 0.02554 -0.01777 0.02358 0.00856 -0.02309 -0.05607 -0.02668 -0.07817 -0.02341 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97476 1.00937 1.09866 0.89754 1.79354 1.79396 1.80099 0.22735 0.22721 0.22738 0.81419 0.82035 0.90160 0.71703 0.71691 0.92650 1.15927 0.83102 0.84476 0.72891 0.95629 1.00901 1.11030 0.11775 0.19611 0.42052 1.15994 0.83010 0.90260 0.79698 0.80867 1.12272 0.91905 -0.05336 0.23939 0.27988 1.15974 0.83034 0.88983 0.72416 1.04482 1.04492 0.84245 0.03293 0.13127 0.27718 1.15975 0.83033 0.88785 0.73352 1.13828 0.93710 0.85181 0.23844 -0.11762 0.28620 1.17428 0.81401 0.75886 0.39218 0.91308 0.87122 0.83447 0.00351 0.08552 0.24841 1.17434 0.81409 0.76065 0.30654 0.95011 0.79539 0.82835 -0.06611 -0.08713 0.19942 1.17426 0.81400 0.76241 0.32138 0.91712 0.86169 0.84098 -0.17656 0.14709 0.22981 1.17411 0.81438 0.72215 0.70814 0.88156 0.94728 0.93699 0.15121 0.25264 0.19902 1.17435 0.81404 0.75995 0.61338 0.88418 0.89263 0.80458 0.14089 0.01425 0.22536 1.17447 0.81421 0.78244 0.48785 0.84908 0.94063 0.76230 0.19333 0.16577 0.20811 0.49151 0.16192 0.50761 0.24794 0.50086 0.21313 0.50762 0.24796 0.50995 0.24048 5.4329 1.0422 -0.0003 5.5320 -63.2047 -71.2178 -70.2410 6.8784 -0.0001 0.0007 5.0165 -2.9966 -2.0199 6.8784 -0.0001 0.0007 109.9569 -29.2705 -0.0011 22.8638 13.0402 -0.0020 15.8839 -7.8420 -0.0059 -0.0017 -1662.4987 -748.1722 -77.6034 62.7946 -0.0022 137.3950 0.0179 0.0056 0.0054 -368.0750 -294.3348 -147.5127 0.0004 0.0020 22.7269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54399999999998 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.635132 0.000000 3.308349 1.392302 0.000000 4.656818 3.569645 3.659453 0.000000 2.715917 4.477092 3.725173 2.451868 0.000000 4.136231 2.206546 2.350415 1.381579 2.747810 0.000000 5.098605 1.383037 2.360163 2.542797 4.139054 1.417454 0.000000 2.815958 2.145432 1.375489 2.502417 2.400217 1.455618 2.289659 0.000000 6.584248 2.556570 3.783535 3.297412 5.370966 2.651200 1.496984 3.768882 0.000000 1.818192 3.562261 2.562358 2.839142 1.326454 2.436088 3.611218 1.425581 5.030393 0.000000 4.023506 4.421510 4.096053 1.344355 1.397855 2.286761 3.666023 2.737957 4.608615 2.342805 0.000000 5.371690 1.020417 2.068258 4.543248 5.474918 3.202691 2.150672 3.105884 2.876767 4.494170 5.439156 0.000000 7.122709 2.921768 4.203517 4.047153 6.051014 3.367551 2.170184 4.357930 1.105884 5.649069 5.330265 3.006599 0.000000 6.902285 3.422396 4.473901 2.922193 5.266327 2.773782 2.120944 4.133339 1.101746 5.202462 4.264196 3.904863 1.786542 0.000000 7.122874 2.921483 4.203389 4.047565 6.051379 3.367777 2.170185 4.358054 1.105882 5.649327 5.330655 3.006075 1.788758 1.786556 0.000000 4.823792 5.469378 5.188892 2.093542 2.109055 3.288956 4.604603 3.829224 5.361383 3.298011 1.092840 6.480780 6.077277 4.832309 6.077823 0.000000 1.8360923 0.7368406 0.5275932 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= 126 126 126 126 126 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= 3240 NPrTT= 16535 LenC2= 3031 LenP2D= 10807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.79D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -909.857513489564 -909.797523722669 0.059989766895 -909.949110067022 -0.151586344353 -909.949026525929 0.000083541094 -909.997570123433 -0.048543597504 -910.002349034989 -0.004778911557 -910.003000959193 -0.000651924204 -910.003071722608 -0.000070763415 -910.003079593471 -0.000007870863 -910.003080257662 -0.000000664191 -910.003033981076 0.000046276585 -910.003033974637 0.000000006439 -910.003034016129 -0.000000041492 -910.003034147378 -0.000000131249 -910.003034157076 -0.000000009698 -910.003034157238 -0.000000000162 -910.003034157279 -0.000000000041 -910.003034157278 0.000000000001 -910.003034157286 -0.000000000008 -910.003034157 19 9.069923746292e+02 -3.443364801477e+03 9.752876987404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13746379e+00 4.10044115e-01 -1.36054631e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.035231865 0.032339733 -0.000002876 0.004499932 -0.033081690 0.000000487 -0.029063201 0.024532621 -0.000003637 0.016610199 -0.002690269 0.000013235 0.003533430 -0.015149377 0.000023940 -0.013334626 0.007333856 0.000001293 -0.003060969 0.006157704 -0.000001124 0.013654552 -0.012349078 0.000007824 0.013605515 -0.013516639 0.000001222 0.037679509 -0.015482828 -0.000001133 -0.017414881 0.004154971 -0.000067889 0.002137692 0.004653844 0.000000102 0.002587036 0.001977615 0.002380983 -0.002371984 0.003994603 0.000001577 0.002586879 0.001981474 -0.002381401 0.003582783 0.005143460 0.000027396 0.037679509 0.013274938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.011029526649 -910.011084027380 -0.000054500731 -910.011068162365 0.000015865015 -910.011093059744 -0.000024897379 -910.011094121134 -0.000001061391 -910.011094149497 -0.000000028363 -910.011094190374 -0.000000040877 -910.011094192520 -0.000000002146 -910.011094192810 -0.000000000290 -910.011094192901 -0.000000000091 -910.011094192908 -0.000000000007 -910.011094193 11 9.067529608942e+02 -3.431668634276e+03 9.695986167742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -100.710032 -14.112068 -14.056069 -14.028347 -14.027868 -10.019415 -9.984181 -9.980832 -9.966338 -9.965766 -9.930859 -9.188820 -7.014616 -7.001538 -6.999910 -0.997425 -0.927764 -0.850454 -0.797336 -0.774952 -0.746371 -0.677619 -0.647380 -0.610143 -0.558692 -0.510822 -0.493714 -0.466876 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0.02472 -0.01572 0.02692 -0.00043 -0.02219 -0.04639 0.00952 -0.08819 -0.02294 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74386 1.22398 0.97506 1.00976 1.09761 0.90735 1.79201 1.79367 1.80126 0.22804 0.22781 0.22774 0.78777 0.80962 0.90059 0.74239 0.76276 0.95130 1.15930 0.83100 0.84472 0.74010 0.95255 1.00841 1.10094 0.14660 0.18411 0.42257 1.16011 0.82991 0.91492 0.82601 0.78087 1.09397 0.92721 -0.03510 0.23115 0.28724 1.15980 0.83027 0.89395 0.73960 1.03773 1.03743 0.83877 0.04601 0.12818 0.27759 1.15974 0.83035 0.88783 0.72817 1.13867 0.94126 0.85335 0.23130 -0.12515 0.28754 1.17428 0.81399 0.76130 0.38713 0.91035 0.87472 0.83508 0.00262 0.08069 0.25040 1.17436 0.81409 0.76093 0.32614 0.94475 0.79971 0.81862 -0.07072 -0.08052 0.19339 1.17427 0.81397 0.76573 0.30720 0.91769 0.86737 0.83919 -0.20411 0.12425 0.22938 1.17414 0.81438 0.72278 0.71449 0.86775 0.94682 0.93556 0.15006 0.24477 0.19882 1.17444 0.81405 0.75121 0.67359 0.86017 0.87396 0.79122 0.12442 0.02774 0.21912 1.17446 0.81421 0.78339 0.48070 0.84563 0.94681 0.76451 0.18989 0.16800 0.20950 0.48964 0.16410 0.50540 0.25076 0.50332 0.21033 0.50540 0.25078 0.51362 0.23227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N N C C C C C C H H H H H 0.017442 -0.390291 -0.016295 0.010664 0.066949 -0.090558 0.319260 0.165059 -0.769575 -0.309921 -0.377110 0.346263 0.243838 0.286351 0.243813 0.254110 0.00000 2.31623058e+00 2.62525651e-01 6.60656828e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8873 0.6673 0.0002 5.9250 -63.9686 -71.5205 -70.4278 7.5877 0.0002 -0.0009 4.6703 -2.8815 -1.7888 7.5877 0.0002 -0.0009 117.9287 -32.6907 0.0024 24.3885 9.8060 -0.0006 17.3714 -8.7841 0.0011 -0.0006 -1704.6321 -761.0109 -77.8954 83.1289 0.0230 152.0825 -0.0246 0.0282 -0.0201 -380.7795 -302.0030 -149.9144 -0.0114 0.0036 28.2129 0 -910.0110942 6.629E-9 5.318E-4 3.47229,-2.1423593,-1.3299306,5.6412809,0.0001695,-0.0006594 C01 [X(C6H5Cl1N4)] 2.3162306 0.2625257 0.0000661 @ 0.000159147 0.000082362 0.000004833 0.001083461 -0.000266437 0.000004905 -0.000076561 -0.000916256 0.000004129 0.000147403 0.000571881 -0.000015498 0.000551057 0.001062475 -0.000010222 0.000321353 -0.001134918 0.000009636 0.000194243 0.000833080 -0.000007623 -0.000906891 0.001672874 -0.000003631 -0.000477833 0.000095143 -0.000001782 -0.000895443 -0.001615336 -0.000017789 -0.000310879 -0.000282772 0.000051535 -0.000143302 0.000058925 -0.000000244 0.000062048 -0.000129563 -0.000013245 0.000097506 0.000058371 0.000000015 0.000063106 -0.000130363 0.000013118 0.000131586 0.000040534 -0.000018137 163.54399999999998 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000221099 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.54399999999998 0 1 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-554.inp" -scrdir="/scratch/" chk=000221099-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 000221099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001738 0.000537 0.010169 0.003464 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.162035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.3059207044 128 296 128 43 43 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 0 163.54399999999998 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.635132 0.000000 3.308349 1.392303 0.000000 4.656819 3.569645 3.659453 0.000000 2.715917 4.477092 3.725174 2.451868 0.000000 4.136231 2.206546 2.350415 1.381579 2.747811 0.000000 5.098605 1.383037 2.360163 2.542798 4.139055 1.417454 0.000000 2.815958 2.145432 1.375489 2.502418 2.400218 1.455618 2.289660 0.000000 6.584248 2.556569 3.783536 3.297412 5.370967 2.651200 1.496984 3.768882 0.000000 1.818192 3.562261 2.562358 2.839143 1.326454 2.436088 3.611219 1.425581 5.030393 0.000000 4.023506 4.421510 4.096054 1.344355 1.397856 2.286762 3.666024 2.737958 4.608615 2.342805 0.000000 5.371690 1.020417 2.068258 4.543249 5.474919 3.202691 2.150671 3.105884 2.876767 4.494170 5.439156 0.000000 7.122709 2.921768 4.203518 4.047153 6.051015 3.367552 2.170184 4.357931 1.105884 5.649070 5.330266 3.006599 0.000000 6.902286 3.422396 4.473901 2.922194 5.266328 2.773782 2.120944 4.133339 1.101746 5.202462 4.264196 3.904864 1.786543 0.000000 7.122874 2.921483 4.203389 4.047565 6.051380 3.367777 2.170186 4.358054 1.105882 5.649327 5.330656 3.006076 1.788758 1.786556 0.000000 4.823792 5.469379 5.188893 2.093543 2.109056 3.288957 4.604604 3.829225 5.361384 3.298012 1.092840 6.480780 6.077278 4.832310 6.077823 0.000000 C6H5ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54399999999998 AuxInfo=1/0/N:9,11,7,6,8,10,1,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:16ClNN2N2N2C3C3C3CC3C3HHHHH/rB:;s2;;;s4;s2s6;s3s6;s7;s1s5s8;s4s5;s2;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 1.8360920 0.7368406 0.5275931 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= 3240 NPrTT= 16535 LenC2= 3031 LenP2D= 10807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.79D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -909.877266893608 -909.778552114071 0.098714779537 -909.953457033753 -0.174904919682 -909.956405428804 -0.002948395050 -910.003466156002 -0.047060727198 -910.009899962196 -0.006433806194 -910.010902055747 -0.001002093550 -910.010983114692 -0.000081058946 -910.010994277012 -0.000011162319 -910.010995054782 -0.000000777770 -910.011033594248 -0.000038539466 -910.011033570787 0.000000023461 -910.011033642003 -0.000000071216 -910.011033760902 -0.000000118899 -910.011033775156 -0.000000014254 -910.011033775837 -0.000000000680 -910.011033776012 -0.000000000176 -910.011033776032 -0.000000000020 -910.011033776035 -0.000000000004 -910.011033776 19 9.067530443665e+02 -3.431668807114e+03 9.695988082668e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 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= 7.17D-15 1.96D-09 XBig12= 3.91D+02 1.36D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.17D-15 1.96D-09 XBig12= 1.67D+02 2.83D+00. 48 vectors produced by pass 2 Test12= 7.17D-15 1.96D-09 XBig12= 1.40D+00 2.22D-01. 48 vectors produced by pass 3 Test12= 7.17D-15 1.96D-09 XBig12= 1.99D-03 6.94D-03. 41 vectors produced by pass 4 Test12= 7.17D-15 1.96D-09 XBig12= 5.56D-07 1.33D-04. 12 vectors produced by pass 5 Test12= 7.17D-15 1.96D-09 XBig12= 4.65D-11 9.33D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.96D-09 XBig12= 6.00D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 247 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.891 0.029 113.282 0.002 -0.003 44.555 301.790 -15.022 272.849 0.002 -0.010 67.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.300S 2017-11-30T16:50:24.000+01:00 -100.71003 -14.11207 -14.05607 -14.02834 -14.02785 -10.01941 -9.98419 -9.98081 -9.96634 -9.96577 -9.93086 -9.18882 -7.01462 -7.00153 -6.99991 -0.99743 -0.92775 -0.85045 -0.79734 -0.77495 -0.74637 -0.67762 -0.64738 -0.61014 -0.55869 -0.51082 -0.49371 -0.46687 -0.44395 -0.43766 -0.40076 -0.39809 -0.38765 -0.37581 -0.37038 -0.33215 -0.28725 -0.27796 -0.27288 -0.26765 -0.25781 -0.22502 -0.22156 -0.11203 -0.05633 -0.03155 -0.02111 0.02717 0.06708 0.07566 0.09925 0.11521 0.13356 0.14191 0.15406 0.16004 0.16811 0.17359 0.20044 0.22284 0.22302 0.23697 0.25288 0.27003 0.27423 0.28832 0.30549 0.30678 0.30780 0.33673 0.34471 0.36340 0.37761 0.40114 0.40279 0.42401 0.43062 0.43205 0.47765 0.48416 0.51839 0.52535 0.55403 0.56172 0.56619 0.58233 0.59862 0.62529 0.64967 0.67722 0.67789 0.68095 0.71389 0.75828 0.77946 0.80523 0.82352 0.83840 0.87985 0.93041 0.95381 1.01599 1.02667 1.03471 1.08788 1.10237 1.12572 1.18386 1.22574 1.28572 1.39272 1.41567 1.46979 5.87188 5.89757 5.90765 8.81263 22.29625 22.44732 22.48337 22.58373 22.62591 22.69575 31.38306 31.48066 31.50403 31.51315 217.71408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N N C C C C C C H H H H H 0.017418 -0.390316 -0.016272 0.010567 0.066830 -0.090598 0.319326 0.164870 -0.769596 -0.309722 -0.376904 0.346268 0.243850 0.286359 0.243826 0.254098 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 N C C C C C C 0.017418 -0.044049 -0.016272 0.010567 0.066830 -0.090598 0.319326 0.164870 0.004438 -0.309722 -0.122807 0.00000 -2.24406721e+00 -6.31212312e-01 6.56160446e-05 1.43891020e+02 2.94585742e-02 1.13281983e+02 1.52717943e-03 -3.13173693e-03 4.45551714e+01 -9.3677 -4.8728 -0.0032 -0.0023 -0.0006 9.9837 78.6040 90.5279 170.8145 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 78.5916 90.5090 170.8096 182.3590 248.3043 254.9278 316.1203 370.2649 505.9035 544.1991 561.7248 603.9931 634.8769 641.0149 701.9235 731.2612 797.9063 798.2916 903.3899 918.4502 979.9378 1045.1127 1059.2732 1106.3390 1143.2249 1210.6165 1287.2780 1328.5451 1365.0452 1382.4372 1408.2446 1425.8441 1446.3023 1473.0217 1473.3646 1523.5999 1598.9950 2983.0231 3060.0493 3107.1703 3182.7615 3584.7846 1.1996 3.1858 6.2473 6.4011 4.0935 4.7697 5.5272 16.9915 5.0485 8.4395 5.3435 7.2107 7.2531 6.8245 6.6864 1.1631 11.7053 9.3284 7.4969 1.4169 1.6726 1.4542 6.6110 7.3607 6.0657 4.3984 3.0174 3.7711 2.8342 2.0861 1.2836 2.2454 6.1647 1.0435 1.2037 5.9511 6.9806 1.0380 1.0986 1.0974 1.0927 1.0821 0.0044 0.0154 0.1074 0.1254 0.1487 0.1826 0.3254 1.3725 0.7613 1.4726 0.9934 1.5499 1.7225 1.6522 1.9410 0.3665 4.3907 3.5025 3.6048 0.7042 0.9463 0.9359 4.3705 5.3082 4.6709 3.7980 2.9459 3.9217 3.1115 2.3490 1.4999 2.6896 7.5977 1.3341 1.5396 8.1394 10.5157 5.4419 6.0609 6.2425 6.5218 8.1932 0.3303 0.3833 1.8853 3.2145 2.0438 0.7252 0.7628 8.7051 6.3885 19.9417 0.5834 5.9024 8.9386 2.2367 9.8232 95.6019 47.2279 0.0890 78.9068 13.3603 1.1762 4.1914 5.4897 13.9424 37.2174 24.7322 2.1986 50.9408 73.0688 20.3642 15.9230 54.3475 117.7882 17.6234 10.3091 57.5755 54.7108 28.2178 13.4960 2.2800 12.2705 96.7371 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.18 -0.46 -0.38 0.00 0.00 0.45 0.18 0.46 -0.38 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.08 0.02 -0.40 0.06 0.00 0.00 0.71 -0.02 0.40 0.06 0.00 0.00 -0.10 0.19 0.17 0.00 -0.15 -0.04 0.00 -0.14 -0.13 0.00 -0.03 -0.11 0.00 -0.08 -0.10 0.00 0.01 -0.10 0.00 -0.05 0.00 0.00 -0.02 -0.15 0.00 0.03 0.31 0.00 -0.02 -0.11 0.00 -0.05 -0.10 0.00 -0.19 -0.01 0.00 -0.07 0.45 0.00 0.32 0.34 0.00 -0.07 0.45 0.00 -0.05 -0.10 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.33 0.00 0.00 -0.35 0.00 0.00 0.31 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.28 -0.20 0.16 -0.25 0.00 0.00 -0.41 0.20 -0.16 -0.25 0.00 0.00 -0.25 0.14 0.05 0.00 -0.11 0.09 0.00 -0.13 0.02 0.00 0.08 0.07 0.00 0.06 -0.09 0.00 -0.04 0.08 0.00 -0.09 0.10 0.00 -0.05 0.00 0.00 -0.18 -0.24 0.00 0.01 -0.08 0.00 0.12 -0.02 0.00 -0.16 0.12 0.00 -0.06 -0.40 0.00 -0.54 -0.27 0.00 -0.06 -0.40 0.00 0.19 -0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 -0.30 0.00 0.00 -0.11 0.00 0.00 -0.25 0.00 0.00 0.19 0.00 0.00 0.49 -0.14 0.11 -0.15 0.00 0.00 -0.28 0.14 -0.11 -0.15 0.00 0.00 0.49 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.28 0.00 0.00 0.17 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.35 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.06 0.32 -0.12 0.23 0.00 0.00 0.27 -0.32 0.12 0.23 0.00 0.00 0.45 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