Gaussian 09 GINC-KIMIK2078 CBGUSER 000298094 EM64L-G09RevD.01 20-Apr-2018 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 149.53730000000002 0 1 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17520.inp" -scrdir="/scratch/" chk=000298094.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 5 9 6 10 9 17 18 6 7 8 11 12 13 14 15 16 10 1.7155 1.3558 1.3773 1.356 1.3466 1.3937 1.01 1.013 1.4328 1.4901 1.4911 1.1035 1.0999 1.1003 1.0991 1.0988 1.1038 1.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 6 9 9 17 2 2 6 3 3 5 5 5 5 11 11 12 6 6 6 14 14 15 2 2 4 1 1 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 17 18 18 6 7 7 5 8 8 11 12 13 12 13 13 14 15 16 15 16 16 4 10 10 3 9 9 118.4333 118.3463 117.8982 116.8605 114.7454 121.1802 116.9247 121.8934 120.4885 117.4265 122.0845 111.9595 111.3403 111.1813 107.2318 107.1073 107.7881 111.3557 111.4502 111.5193 108.197 107.0258 107.0677 117.4874 119.2694 123.1011 118.0968 119.6521 122.251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 10 10 6 6 17 17 18 18 2 2 7 7 2 2 2 6 6 6 3 3 3 5 5 5 2 2 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 9 9 6 6 10 10 9 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 7 4 10 5 8 1 9 2 10 2 10 3 8 3 8 11 12 13 11 12 13 14 15 16 14 15 16 1 3 1 3 -1.0389 179.4313 -173.7641 2.0386 0.7603 -179.4819 -179.5979 0.2897 -156.9416 27.4296 -13.9021 170.469 -0.4005 179.8532 179.1057 -0.6406 -0.0824 119.9476 -119.8443 -179.6086 -59.5786 60.6296 119.635 -119.4417 0.1551 -60.6113 60.3119 179.9088 178.1522 -1.7337 -6.2931 173.8209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3057 LenP2D= 10761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.94D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00866 0.00884 0.00931 0.01391 0.01466 0.01673 0.01817 0.01887 0.01990 0.02255 0.03479 0.07121 0.07275 0.07417 0.07425 0.13428 0.15891 0.16000 0.16000 0.16004 0.16020 0.16064 0.16647 0.20404 0.24695 0.25000 0.25002 0.25070 0.25199 0.26081 0.27973 0.33273 0.33308 0.33321 0.33590 0.33681 0.33738 0.33801 0.35326 0.38697 0.41220 0.45570 0.46165 0.47665 0.49482 0.51263 0.52805 0.59259 RFO step: Lambda=-1.13799268D-06. 1 2 3 0.00133895 0.00000198 0.00000000 0.00000174 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 3.50563 2.58527 2.58745 2.59627 2.49642 2.59757 1.92231 1.92241 2.70009 2.85538 2.85301 2.07953 2.09075 2.09080 2.09138 2.09132 2.08046 2.70383 2.08017 2.08260 2.10055 2.06898 2.11365 2.11953 2.04146 2.12220 2.07145 2.06059 2.15114 1.91298 1.94356 1.94320 1.89872 1.89837 1.86562 1.94949 1.94946 1.90800 1.86726 1.89392 1.89394 2.06954 2.05923 2.15441 2.06783 2.06197 2.15339 0.00031 -3.13938 -3.13934 0.00030 -0.00001 3.14100 3.14044 0.00065 3.14023 0.00070 0.00205 -3.13747 -0.00047 -3.14145 3.13912 -0.00186 0.00187 2.10367 -2.09926 -3.13781 -1.03601 1.04425 2.09561 -2.09698 -0.00068 -1.04659 1.04400 3.14030 -3.14060 -0.00081 -0.00106 3.13873 -0.00042 0.00011 -0.00002 0.00005 0.00022 -0.00014 -0.00007 -0.00004 -0.00001 0.00009 0.00009 0.00000 0.00002 0.00005 0.00005 0.00006 -0.00001 -0.00013 0.00007 0.00007 0.00008 -0.00010 0.00002 -0.00009 0.00011 -0.00002 0.00000 0.00005 -0.00005 -0.00007 -0.00002 0.00007 0.00004 0.00002 -0.00004 0.00005 0.00002 -0.00008 -0.00005 0.00003 0.00004 0.00004 0.00008 -0.00012 0.00000 0.00014 -0.00013 -0.00001 -0.00006 -0.00008 0.00000 0.00001 0.00003 0.00007 -0.00001 0.00005 -0.00003 0.00000 -0.00009 0.00000 -0.00002 0.00006 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00008 0.00001 0.00001 0.00009 0.00057 0.00001 -0.00006 -0.00001 -0.00006 -0.00003 -0.00007 0.00000 0.00000 0.00010 0.00016 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00003 -0.00005 0.00001 -0.00022 0.00023 -0.00002 -0.00007 0.00009 0.00001 -0.00006 0.00006 -0.00012 -0.00013 -0.00006 0.00021 0.00018 -0.00006 -0.00008 -0.00010 -0.00013 -0.00007 0.00021 0.00019 -0.00001 -0.00006 0.00007 -0.00010 0.00001 0.00010 0.00032 -0.00035 -0.00111 0.00043 0.00046 0.00052 0.00132 0.00031 0.00142 -0.00021 -0.00011 -0.00174 -0.00079 -0.00085 -0.00009 -0.00015 0.00039 0.00049 0.00028 -0.00028 -0.00019 -0.00039 0.00013 -0.00008 0.00001 0.00019 -0.00002 0.00007 -0.00178 -0.00078 -0.00016 0.00085 -0.00277 0.00009 0.00006 -0.00002 0.00062 -0.00005 -0.00001 -0.00004 0.00004 -0.00003 -0.00009 0.00008 0.00005 0.00010 0.00010 0.00011 0.00005 -0.00022 0.00008 0.00031 0.00057 -0.00012 -0.00044 -0.00030 0.00049 -0.00019 0.00013 0.00023 -0.00036 -0.00005 0.00007 0.00043 -0.00021 -0.00012 -0.00015 0.00035 0.00024 -0.00009 -0.00018 -0.00020 -0.00014 0.00005 0.00047 -0.00052 0.00010 0.00059 -0.00069 -0.00073 -0.00236 -0.00069 -0.00055 -0.00034 0.00057 0.00051 -0.00100 0.00113 0.00099 -0.00097 -0.00111 0.00123 0.00027 0.00293 0.00197 0.00030 0.00006 0.00020 -0.00133 -0.00157 -0.00143 -0.00050 -0.00033 -0.00041 0.00045 0.00063 0.00054 -0.00002 0.00148 0.00012 0.00162 -0.00220 0.00010 0.00001 -0.00003 0.00057 -0.00008 -0.00008 -0.00004 0.00003 0.00007 0.00007 0.00005 0.00005 0.00010 0.00011 0.00011 0.00001 -0.00027 0.00011 0.00025 0.00057 -0.00035 -0.00022 -0.00032 0.00042 -0.00010 0.00014 0.00016 -0.00030 -0.00016 -0.00006 0.00037 0.00000 0.00006 -0.00021 0.00027 0.00014 -0.00022 -0.00025 0.00000 0.00005 0.00004 0.00041 -0.00045 0.00000 0.00060 -0.00059 -0.00042 -0.00271 -0.00180 -0.00012 0.00012 0.00109 0.00182 -0.00069 0.00255 0.00078 -0.00108 -0.00285 0.00044 -0.00058 0.00284 0.00182 0.00069 0.00055 0.00049 -0.00161 -0.00176 -0.00181 -0.00037 -0.00040 -0.00040 0.00065 0.00061 0.00062 -0.00180 0.00071 -0.00004 0.00247 3.50343 2.58537 2.58746 2.59624 2.49698 2.59750 1.92222 1.92237 2.70012 2.85544 2.85308 2.07958 2.09079 2.09090 2.09149 2.09144 2.08047 2.70356 2.08028 2.08285 2.10112 2.06863 2.11344 2.11921 2.04188 2.12210 2.07159 2.06076 2.15083 1.91282 1.94350 1.94356 1.89872 1.89843 1.86541 1.94977 1.94961 1.90778 1.86701 1.89392 1.89399 2.06958 2.05964 2.15396 2.06783 2.06256 2.15280 -0.00011 3.14110 -3.14114 0.00017 0.00011 -3.14110 -3.14092 -0.00004 -3.14041 0.00148 0.00098 -3.14032 -0.00003 3.14115 -3.14122 -0.00004 0.00256 2.10422 -2.09877 -3.13942 -1.03776 1.04243 2.09524 -2.09739 -0.00108 -1.04595 1.04461 3.14092 3.14078 -0.00010 -0.00111 3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000079 0.005997 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.704146e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 5 9 6 10 9 17 18 6 7 8 11 12 13 14 15 16 10 1.8551 1.3681 1.3692 1.3739 1.321 1.3746 1.0172 1.0173 1.4288 1.511 1.5097 1.1004 1.1064 1.1064 1.1067 1.1067 1.1009 1.4308 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A28 A29 5 6 9 9 17 2 2 6 3 3 5 5 5 5 11 11 12 6 6 6 14 14 15 2 2 4 1 1 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 17 18 18 6 7 7 5 8 8 11 12 13 12 13 13 14 15 16 15 16 16 4 10 10 3 9 9 119.1849 119.3241 120.3526 118.5436 121.1035 121.4399 116.9671 121.593 118.6856 118.0633 123.2511 109.6058 111.3577 111.337 108.7885 108.7686 106.892 111.6977 111.6961 109.3205 106.9862 108.5134 108.5149 118.576 117.9854 123.4384 118.4779 118.1419 123.3801 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 9 9 5 5 10 10 6 6 17 17 18 18 2 2 7 7 2 2 2 6 6 6 3 3 3 5 5 5 2 2 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 5 5 9 9 6 6 10 10 9 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 6 7 4 10 5 8 1 9 2 10 2 10 3 8 3 8 11 12 13 11 12 13 14 15 16 14 15 16 1 3 1 0.0176 180.127 -179.8711 0.017 -0.0006 -180.0339 -180.0661 0.0372 -180.0784 0.04 0.1177 -179.7639 -0.0271 180.0081 -180.1416 -0.1065 0.1072 120.5314 -120.2787 -179.7831 -59.3589 59.8309 120.0695 -120.1483 -0.039 -59.9654 59.8168 179.9261 180.0567 -0.0462 -0.061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.995115 0.000000 2.632918 2.822749 0.000000 3.060312 2.368785 3.710701 0.000000 4.438153 1.355752 2.421404 3.603936 0.000000 3.893217 2.429513 1.355977 4.143504 1.432833 0.000000 5.928069 2.426506 3.791965 4.791400 1.490075 2.555265 0.000000 5.059179 3.799771 2.434071 5.633717 2.558537 1.491108 3.012165 0.000000 2.723011 1.377278 2.431623 1.393683 2.347997 2.753474 3.696738 4.244480 0.000000 1.715532 2.422223 1.346576 2.482649 2.722799 2.320741 4.212828 3.672465 1.429885 0.000000 6.414492 2.523471 4.581713 4.738280 2.160543 3.477343 1.103540 4.103494 3.899720 4.733659 0.000000 6.407392 3.165191 4.148823 5.499929 2.150103 2.876779 1.099901 2.988441 4.353957 4.723510 1.773900 0.000000 6.419868 3.163201 4.158826 5.450155 2.148433 2.881400 1.100296 2.992061 4.346736 4.728848 1.772797 1.777602 0.000000 5.743416 4.163017 3.169316 6.098246 2.887432 2.150569 3.003516 1.099072 4.753919 4.322895 4.069769 3.135655 2.582038 0.000000 5.742921 4.164407 3.169002 6.147648 2.886820 2.151562 2.992293 1.098841 4.765784 4.327558 4.058800 2.567491 3.123425 1.780367 0.000000 4.959985 4.585575 2.526768 6.120439 3.475851 2.156222 4.102330 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-0.32013 -0.04614 -0.52861 0.33582 0.00081 0.00351 -0.00564 0.01832 0.00167 -0.00102 0.00764 0.00243 0.00107 -0.00359 -0.01444 0.00439 0.00705 0.00335 0.00004 0.00031 0.00020 -0.00020 -0.00063 0.00089 0.00085 0.00025 0.00034 0.00037 0.00127 0.00020 -0.00016 0.00065 0.00238 0.01539 -0.00034 -0.00132 0.00550 -0.00016 -0.03459 -0.03016 -0.00073 0.05729 -0.05243 0.12332 0.03408 0.00474 -0.00218 0.00647 0.00005 0.00316 0.02055 -0.00357 0.01076 0.01420 0.02698 0.00556 -0.01600 0.08641 -0.00056 0.05055 -0.02904 -0.03344 -1.00201 0.24675 -0.03927 1.49492 -0.16126 -0.51074 0.21693 -0.06546 0.22170 0.70150 0.12669 -0.61052 -0.49477 0.08067 0.39922 -0.01819 -0.04802 -0.01062 -0.22778 0.12801 -0.57225 0.37655 0.14763 0.51638 -0.22405 -0.05637 -0.30797 0.03743 0.26969 0.45704 0.21796 0.10316 -0.04645 -0.05629 0.59005 0.17315 0.32910 -0.16721 0.27241 0.30532 0.06710 -1.25974 0.11485 0.15246 -0.07442 -0.57404 0.91833 0.89088 0.10831 0.21961 0.80112 -1.50458 0.68789 -0.12816 -0.03021 -0.40756 -0.25523 0.35745 0.28849 0.00892 0.19185 0.07773 0.24669 0.07363 0.67396 -0.30271 0.02806 -0.03529 -0.07224 -0.09239 -0.02257 -0.03163 -0.04999 -0.01189 -0.00577 0.01562 -0.01478 -0.00675 0.00875 -0.01835 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97459 1.00941 1.09144 0.91173 1.78790 1.79901 1.80199 0.22781 0.22707 0.22754 0.74186 0.88184 0.91211 0.61152 0.85849 0.95385 1.15974 0.83033 0.88589 0.74755 0.91806 1.15052 0.86266 -0.12162 0.30926 0.29740 1.15973 0.83031 0.88733 0.73342 0.93224 1.17132 0.83133 -0.17865 0.27124 0.27396 1.15914 0.83121 0.82800 0.75886 0.97095 0.97757 1.18654 0.16196 0.18767 0.53260 1.17442 0.81407 0.77003 0.35064 0.89227 0.90617 0.76326 -0.10245 0.08118 0.20924 1.17436 0.81412 0.76396 0.35127 0.87668 0.90257 0.79992 -0.07783 0.07336 0.21819 1.17416 0.81430 0.72584 0.71495 0.89546 0.93165 0.92533 0.16318 0.22788 0.20573 1.17416 0.81430 0.72567 0.71278 0.90396 0.92356 0.92465 0.17495 0.22078 0.20418 1.17440 0.81427 0.77544 0.23388 0.85773 0.88848 0.80450 -0.02345 0.09611 0.18731 1.17423 0.81424 0.75466 0.55981 0.84019 0.88598 0.88837 -0.01253 0.23546 0.25361 0.50614 0.23875 0.50905 0.26207 0.50874 0.26132 0.51019 0.26327 0.51030 0.26407 0.50592 0.23695 0.49681 0.19576 0.49409 0.18847 0.8625 2.0475 0.7810 2.3550 -54.5021 -68.1418 -66.9733 -6.8084 -2.6641 1.5575 8.7036 -4.9361 -3.7676 -6.8084 -2.6641 1.5575 30.9686 42.7505 -4.3158 8.4498 25.5511 6.2122 18.0858 7.1810 0.5284 -4.3942 -1459.2616 -728.8284 -82.6020 -100.4821 -14.0732 -105.2736 9.8664 7.1432 5.5854 -345.1101 -271.9955 -146.6956 13.5902 -4.0876 -17.9311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.097051 0.000000 2.742921 2.802140 0.000000 3.101965 2.358970 3.682524 0.000000 4.563427 1.368068 2.411146 3.608878 0.000000 4.035560 2.439741 1.373884 4.155694 1.428824 0.000000 6.074140 2.455515 3.808590 4.812581 1.511002 2.566464 0.000000 5.202552 3.837456 2.473564 5.665164 2.585820 1.509748 3.048318 0.000000 2.827085 1.369222 2.423274 1.374576 2.360768 2.781121 3.723688 4.290608 0.000000 1.855099 2.400116 1.321047 2.470663 2.708614 2.326043 4.219529 3.691797 1.430803 0.000000 6.509899 2.507304 4.558190 4.713345 2.147085 3.462610 1.100442 4.129707 3.876005 4.696518 0.000000 6.565600 3.201206 4.176799 5.506229 2.173671 2.890224 1.106375 3.018377 4.386042 4.738779 1.794239 0.000000 6.567286 3.199515 4.179745 5.504190 2.173434 2.892997 1.106404 3.023000 4.385722 4.740569 1.794039 1.777516 0.000000 5.899818 4.214408 3.218228 6.168204 2.925382 2.177066 3.038819 1.106712 4.817908 4.356580 4.104225 3.156028 2.611939 0.000000 5.900743 4.213666 3.218647 6.168731 2.924398 2.177021 3.035445 1.106681 4.817636 4.356606 4.099767 2.604018 3.157102 1.779093 0.000000 5.042042 4.582333 2.526293 6.102389 3.471583 2.142714 4.126937 1.100930 4.755331 3.846394 5.193567 4.082846 4.088358 1.791820 1.791811 0.000000 2.648113 3.285876 4.010460 1.017240 4.437133 4.752602 5.735130 6.237601 2.082640 2.695645 5.705164 6.398446 6.396775 6.795495 6.796500 6.524396 0.000000 4.117230 2.534482 4.484926 1.017298 3.897025 4.725908 4.853465 6.219528 2.064146 3.372815 4.522528 5.578884 5.574504 6.643180 6.644443 6.784583 1.771676 0.000000 1.9468893 0.8165579 0.5794819 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3048 LenP2D= 10705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -856.938830091692 -856.927998522561 0.010831569131 -857.088976932561 -0.160978410000 -857.096657183954 -0.007680251393 -857.143208250755 -0.046551066801 -857.146260656879 -0.003052406124 -857.146536393512 -0.000275736634 -857.146598413225 -0.000062019713 -857.146606366498 -0.000007953272 -857.146677206476 -0.000070839978 -857.146677217381 -0.000000010906 -857.146677250935 -0.000000033554 -857.146677369078 -0.000000118142 -857.146677385111 -0.000000016033 -857.146677385370 -0.000000000259 -857.146677385414 -0.000000000044 -857.146677385417 -0.000000000003 -857.146677385422 -0.000000000005 -857.146677385 18 8.543259135346e+02 -3.196439141143e+03 8.957004977676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079862. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39320147e-01 8.05540487e-01 3.07260257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.045465101 -0.023481649 0.001281864 -0.014159773 -0.000187141 -0.001619942 -0.012455476 0.003262866 0.001034058 0.006644896 -0.004837680 0.009432784 -0.004497476 -0.005228471 0.001331448 0.003107636 0.005219342 0.000086614 0.009039491 0.008985675 -0.000078809 0.006057487 -0.010537139 -0.000703021 0.003507730 0.006547288 -0.005227797 0.042530566 0.020394002 -0.001067429 -0.004158171 -0.002167014 0.000053981 0.003938450 -0.002468054 0.002216400 0.003743832 -0.002406384 -0.002194465 0.004873478 0.001968121 -0.002687201 0.004892247 0.002023553 0.002662224 -0.003498043 0.002495498 0.000119760 -0.009733332 -0.006826187 -0.001980310 0.005631558 0.007243372 -0.002660159 0.045465101 0.010758341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.156786207020 -857.156833347942 -0.000047140922 -857.156832356371 0.000000991571 -857.156833863726 -0.000001507355 -857.156855318551 -0.000021454825 -857.156855281019 0.000000037532 -857.156855331767 -0.000000050748 -857.156855476339 -0.000000144572 -857.156855482000 -0.000000005662 -857.156855482140 -0.000000000140 -857.156855482185 -0.000000000045 -857.156855482200 -0.000000000015 -857.156855482187 0.000000000013 -857.156855482 13 8.539970657182e+02 -3.181868604537e+03 8.886532636364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079077. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.79856 0.23135 -0.00002 -0.03157 -0.06014 -0.07753 -0.02364 -0.03753 -0.04273 -0.00673 0.01432 0.01729 -0.00911 -0.01979 0.00905 -0.01506 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97490 1.01002 1.08907 0.92313 1.78664 1.79847 1.80206 0.22871 0.22772 0.22801 0.71562 0.86738 0.90755 0.66518 0.89734 0.98197 1.15972 0.83035 0.88421 0.74399 0.91470 1.14547 0.87397 -0.11883 0.31448 0.30317 1.15968 0.83039 0.88309 0.72398 0.93565 1.17724 0.83541 -0.18195 0.26640 0.27681 1.15904 0.83135 0.81837 0.74090 0.97247 0.98243 1.20282 0.16909 0.20829 0.53714 1.17445 0.81408 0.76915 0.36531 0.88470 0.90334 0.75963 -0.10240 0.07823 0.21101 1.17438 0.81415 0.76199 0.36347 0.85971 0.89660 0.80871 -0.06503 0.06017 0.22254 1.17418 0.81431 0.72548 0.72080 0.88695 0.92940 0.92210 0.16373 0.22307 0.20730 1.17418 0.81432 0.72512 0.71757 0.89756 0.91922 0.92132 0.17637 0.21583 0.20647 1.17439 0.81428 0.77806 0.21349 0.86459 0.89046 0.80291 -0.02935 0.07263 0.18103 1.17435 0.81424 0.74739 0.61476 0.81544 0.86287 0.87511 0.00215 0.22310 0.24370 0.50713 0.23953 0.50648 0.26474 0.50646 0.26465 0.50719 0.26678 0.50721 0.26686 0.50678 0.23718 0.48555 0.18539 0.48733 0.18420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N C C C C C C H H H H H H H H -0.071615 -0.051229 0.093309 -0.621908 0.142510 0.103308 -0.767327 -0.767966 0.237497 -0.373102 0.253339 0.228778 0.228882 0.226023 0.225930 0.256038 0.329063 0.328470 0.00000 4.53218036e-01 9.46284752e-01 -7.39044937e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1520 2.4052 -0.0188 2.6669 -54.9191 -67.9503 -67.3350 -8.4369 -0.1965 0.2070 8.4823 -4.5488 -3.9335 -8.4369 -0.1965 0.2070 36.5714 43.9802 -7.6145 9.8805 29.8614 -1.6976 19.6473 7.3984 -2.3436 -0.6655 -1515.9803 -732.6503 -82.9240 -124.5396 12.7895 -119.9225 2.1801 15.5191 0.2640 -361.4043 -284.7828 -148.6763 1.9630 3.9838 -21.4241 0 -857.1568555 2.608E-9 1.448E-4 6.3064016,-3.3819364,-2.9244652,-6.2725976,-0.1460847,0.1539022 C01 [X(C6H8Cl1N3)] 0.453218 0.9462848 -0.0073904 @ 0.000398261 0.000135515 0.000036788 -0.000167593 -0.000038352 0.000027101 0.000169751 -0.000042286 0.000010030 -0.000079863 -0.000219299 0.000032901 0.000088241 0.000027874 0.000229573 -0.000091970 -0.000007676 0.000045343 0.000060187 0.000058832 -0.000127203 0.000040607 -0.000060590 -0.000031728 0.000132425 0.000061288 -0.000233488 -0.000785482 0.000030270 -0.000057525 -0.000060407 0.000001477 0.000000507 0.000013016 -0.000023483 0.000009372 0.000067733 -0.000013699 -0.000003483 0.000081133 0.000029412 -0.000010493 0.000070616 0.000040847 0.000018589 -0.000034535 0.000034398 -0.000003041 0.000049448 0.000041618 0.000008627 0.000048433 -0.000056144 0.000048128 149.53730000000002 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000298094 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.53730000000002 0 1 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7635.inp" -scrdir="/scratch/" chk=000298094-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000803 0.000156 0.009368 0.002693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.453659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.0614126891 124 284 124 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.097051 0.000000 2.742921 2.802139 0.000000 3.101965 2.358970 3.682524 0.000000 4.563427 1.368068 2.411146 3.608878 0.000000 4.035561 2.439740 1.373885 4.155694 1.428824 0.000000 6.074141 2.455515 3.808589 4.812581 1.511001 2.566464 0.000000 5.202552 3.837456 2.473563 5.665164 2.585820 1.509748 3.048318 0.000000 2.827085 1.369221 2.423274 1.374576 2.360767 2.781121 3.723688 4.290608 0.000000 1.855099 2.400116 1.321046 2.470663 2.708614 2.326043 4.219529 3.691796 1.430804 0.000000 6.509900 2.507305 4.558190 4.713345 2.147084 3.462610 1.100443 4.129708 3.876005 4.696519 0.000000 6.565600 3.201206 4.176799 5.506229 2.173671 2.890224 1.106374 3.018377 4.386041 4.738779 1.794239 0.000000 6.567287 3.199515 4.179745 5.504190 2.173434 2.892996 1.106404 3.023000 4.385722 4.740569 1.794039 1.777516 0.000000 5.899818 4.214408 3.218227 6.168204 2.925382 2.177065 3.038819 1.106712 4.817907 4.356579 4.104225 3.156029 2.611939 0.000000 5.900744 4.213666 3.218647 6.168730 2.924398 2.177021 3.035444 1.106681 4.817636 4.356606 4.099766 2.604018 3.157102 1.779093 0.000000 5.042042 4.582332 2.526293 6.102388 3.471583 2.142714 4.126936 1.100930 4.755330 3.846393 5.193567 4.082846 4.088357 1.791819 1.791811 0.000000 2.648113 3.285877 4.010460 1.017240 4.437133 4.752603 5.735131 6.237602 2.082641 2.695646 5.705164 6.398446 6.396776 6.795495 6.796500 6.524395 0.000000 4.117230 2.534483 4.484927 1.017298 3.897025 4.725909 4.853466 6.219529 2.064146 3.372816 4.522529 5.578884 5.574504 6.643181 6.644443 6.784583 1.771676 0.000000 C6H8ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 1.9468896 0.8165578 0.5794819 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= 16164 LenC2= 3048 LenP2D= 10705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -856.962975039733 -856.900381365611 0.062593674122 -857.078388542584 -0.178007176973 -857.103120961766 -0.024732419182 -857.151769124203 -0.048648162438 -857.156235416979 -0.004466292775 -857.156757424172 -0.000522007193 -857.156838665535 -0.000081241363 -857.156857062637 -0.000018397102 -857.156857818639 -0.000000756002 -857.156841063123 0.000016755516 -857.156841167464 -0.000000104341 -857.156841097434 0.000000070030 -857.156841204195 -0.000000106761 -857.156841207669 -0.000000003474 -857.156841207897 -0.000000000229 -857.156841207943 -0.000000000046 -857.156841207936 0.000000000008 -857.156841208 18 8.539970756727e+02 -3.181868640046e+03 8.886533104760e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31079281. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31070435. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 3.66D+02 1.34D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 1.10D+02 2.31D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 6.44D-01 1.14D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 8.03D-04 3.15D-03. 37 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.58D-07 5.46D-05. 8 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 1.19D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 1.31D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.377 6.757 100.938 -0.013 0.008 46.786 296.659 15.933 201.363 -0.086 0.014 71.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.300S 2018-04-20T23:39:11.000+02:00 -100.70229 -14.02594 -14.02162 -14.01231 -10.00065 -9.99137 -9.95817 -9.95167 -9.90022 -9.89751 -9.18109 -7.00640 -6.99335 -6.99320 -0.92433 -0.86619 -0.82872 -0.76754 -0.72261 -0.66621 -0.63321 -0.58385 -0.56724 -0.51373 -0.48708 -0.45393 -0.42080 -0.41616 -0.38395 -0.37528 -0.36747 -0.35851 -0.35162 -0.34511 -0.31681 -0.28882 -0.27818 -0.25716 -0.24586 -0.21317 -0.19612 -0.07514 -0.04393 -0.02196 0.06360 0.07615 0.08390 0.10506 0.10972 0.11859 0.13666 0.14696 0.16530 0.19031 0.19598 0.20031 0.21135 0.21362 0.22338 0.24234 0.27356 0.27958 0.29162 0.29611 0.31097 0.34091 0.35978 0.36105 0.37159 0.37757 0.38854 0.40153 0.40299 0.40972 0.42875 0.44529 0.47029 0.50834 0.52245 0.54073 0.56380 0.57550 0.60593 0.61242 0.65514 0.68492 0.71363 0.72974 0.73173 0.76273 0.78444 0.80984 0.85156 0.86689 0.92173 0.94370 0.97777 0.99822 1.00897 1.04694 1.08388 1.09535 1.13550 1.14327 1.16632 1.21588 1.33169 1.33774 1.42919 1.52370 5.87921 5.91332 5.91526 8.82902 22.31211 22.38553 22.60004 22.61126 22.61429 22.67211 31.46034 31.49711 31.56567 217.73141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N C C C C C C H H H H H H H H -0.071677 -0.051183 0.093372 -0.621962 0.142490 0.103242 -0.767389 -0.768007 0.237500 -0.373013 0.253340 0.228801 0.228904 0.226036 0.225948 0.256044 0.329084 0.328469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N C C C C C C -0.071677 -0.051183 0.093372 0.035591 0.142490 0.103242 -0.056344 -0.059979 0.237500 -0.373013 0.00000 -5.88330318e-01 8.68866249e-01 3.40384235e-03 1.47376698e+02 6.75659811e+00 1.00937884e+02 -1.28483747e-02 8.09846302e-03 4.67863965e+01 -7.8711 -0.0014 -0.0004 0.0021 8.0287 11.2458 67.0010 80.3458 129.0287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.8442 80.1709 129.0168 169.8367 216.8150 256.3529 277.7749 292.3552 350.8262 374.2936 456.4130 485.8477 486.8447 513.4132 517.9653 601.9853 626.4866 683.4314 750.1431 778.9655 949.0937 958.6061 1025.5133 1042.4570 1052.0304 1074.6601 1158.6455 1278.6510 1340.1247 1368.1325 1394.6445 1400.3674 1442.3785 1455.5716 1461.2468 1473.7964 1475.3871 1499.6989 1557.5593 1618.0024 2976.0925 2981.6133 3048.1620 3056.7303 3113.5182 3118.8277 3543.3524 3697.8696 1.8412 1.5042 1.2057 2.5701 6.8387 4.8781 2.5129 3.5277 6.4945 4.0351 2.0225 5.2906 1.5647 1.3584 3.0420 6.0987 4.2063 7.5650 7.9628 4.8709 1.9200 1.9170 1.4043 3.3361 1.6161 1.7851 3.5598 5.6948 5.5871 2.5794 1.6452 1.3026 1.9544 1.4929 1.0469 1.0458 1.4911 3.3917 2.5255 1.9104 1.0385 1.0387 1.0973 1.0969 1.0974 1.0980 1.0443 1.1055 0.0048 0.0057 0.0118 0.0437 0.1894 0.1889 0.1142 0.1777 0.4710 0.3331 0.2482 0.7358 0.2185 0.2110 0.4809 1.3022 0.9727 2.0818 2.6400 1.7414 1.0190 1.0379 0.8701 2.1360 1.0539 1.2146 2.8156 5.4857 5.9119 2.8447 1.8854 1.5050 2.3956 1.8635 1.3170 1.3383 1.9124 4.4944 3.6098 2.9466 5.4194 5.4406 6.0067 6.0386 6.2681 6.2925 7.7249 8.9062 0.2360 0.4038 4.0153 5.4253 0.6306 0.9294 0.5127 15.3170 9.1844 2.0537 123.7793 8.3096 123.1565 64.8867 1.1532 0.9661 3.7858 0.9684 5.7574 13.5587 3.0577 124.2790 6.8873 45.7917 0.1818 11.6472 24.0273 15.9411 6.0182 56.4910 74.7128 5.2632 90.1526 16.8037 0.0017 37.6589 86.4653 11.1374 2.5255 372.2114 36.3679 13.6359 30.4800 9.4483 9.7395 9.0925 99.8944 47.9740 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.13 -0.19 -0.25 0.38 0.19 0.25 0.37 -0.25 0.17 -0.32 0.25 -0.17 -0.32 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.45 0.07 0.30 -0.08 -0.07 -0.31 -0.07 0.24 -0.27 0.15 -0.24 0.27 0.15 0.00 0.00 -0.47 0.00 0.00 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