Gaussian 09 GINC-KIMIK2131 CBGUSER 000075771 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.08370000000002 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3936.inp" -scrdir="/scratch/" chk=000075771.chk nprocshared=8 mem=31GB #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 000075771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 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 (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 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 2 15 4 5 4 6 6 7 8 9 11 10 12 10 13 14 1.3823 0.9721 1.3432 1.365 1.3286 1.3698 1.3881 1.3933 1.4025 1.3993 1.0838 1.401 1.085 1.3983 1.0873 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 4 4 2 2 2 6 3 3 5 5 5 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 4 5 5 6 3 6 7 7 5 8 8 9 11 11 10 12 12 10 13 13 9 14 14 99.881 120.7064 127.4767 111.8168 108.0558 107.5283 103.2154 133.1884 123.5963 109.3837 131.1586 119.4577 116.3809 122.1148 121.5043 118.1411 121.2784 120.5805 121.3316 119.2858 119.3826 121.0924 119.4029 119.5047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 15 15 1 5 1 1 4 4 6 4 4 2 2 7 7 2 2 6 6 3 3 5 5 5 5 11 11 6 6 12 12 7 7 13 13 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 4 4 5 5 5 5 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 3 3 6 7 6 7 2 5 8 3 8 3 8 9 11 9 11 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 14 44.21 -135.8507 179.9512 0.0031 -179.9495 0.0617 -0.0057 -179.9944 0.0011 -0.0047 -179.9982 0.0062 -179.9994 179.9964 -0.0092 179.9912 0.0008 0.0044 -179.9861 179.9972 0.0003 0.0042 -179.9927 0.0053 -179.9983 179.9958 -0.0078 0.0051 179.9968 -179.9979 -0.0062 -0.0101 179.9982 179.9935 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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= 2485 NPrTT= 13105 LenC2= 2398 LenP2D= 9079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.52D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.01303 0.01912 0.02072 0.02086 0.02093 0.02107 0.02114 0.02138 0.02161 0.03026 0.05068 0.14089 0.16000 0.16001 0.16058 0.20375 0.21796 0.22073 0.22674 0.24762 0.25484 0.29932 0.35120 0.35132 0.35397 0.35592 0.35727 0.39197 0.41987 0.43235 0.44835 0.45605 0.46046 0.49220 0.51641 0.53121 0.55232 0.62714 RFO step: Lambda=-2.50346365D-06. 1 2 3 0.00153733 0.00000315 0.00000000 0.00000306 0.00000178 0.00000178 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 D34 D35 2.67625 1.88926 2.65908 2.60462 2.55152 2.66656 2.71641 2.67292 2.67936 2.65591 2.06543 2.65427 2.06708 2.71098 2.06994 2.06916 1.80895 2.11365 2.19666 1.97283 1.88911 1.85995 1.78531 2.35154 2.14633 1.91758 2.27056 2.09505 2.02232 2.12784 2.13302 2.04938 2.10371 2.13010 2.12998 2.07872 2.07449 2.12331 2.08601 2.07386 -0.01027 -3.14097 -3.13467 -0.00267 3.13303 -0.00770 0.00157 -3.13915 0.00254 -0.00168 3.13962 0.00006 -3.14128 3.14091 -0.00042 3.14061 -0.00171 0.00002 3.14090 -3.14047 0.00036 0.00080 -3.14156 -0.00004 3.14152 -3.14091 0.00065 -0.00082 3.14094 3.14154 0.00012 0.00046 -3.14130 -3.14110 0.00032 0.00015 -0.00014 -0.00011 -0.00051 0.00024 -0.00004 -0.00007 0.00004 -0.00006 -0.00017 -0.00004 -0.00015 -0.00003 -0.00005 -0.00002 -0.00001 -0.00037 0.00051 -0.00045 -0.00006 -0.00040 0.00021 0.00010 -0.00005 -0.00005 0.00015 -0.00018 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00003 -0.00006 -0.00004 0.00004 0.00008 0.00006 0.00000 -0.00003 -0.00006 0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00051 -0.00007 -0.00056 -0.00034 0.00049 0.00021 -0.00052 -0.00001 -0.00012 -0.00018 -0.00004 -0.00010 -0.00006 -0.00008 -0.00004 -0.00005 -0.00071 0.00031 -0.00052 0.00020 -0.00043 0.00003 0.00003 0.00011 -0.00013 0.00018 -0.00042 0.00024 0.00003 -0.00013 0.00010 -0.00009 -0.00024 0.00033 0.00004 0.00018 -0.00022 -0.00009 0.00036 -0.00027 -0.01677 -0.01387 0.00208 -0.00048 -0.00157 -0.00329 0.00113 -0.00059 -0.00044 0.00117 0.00084 -0.00137 -0.00108 0.00008 0.00037 0.00163 0.00174 -0.00036 -0.00025 0.00020 0.00007 -0.00015 -0.00028 0.00016 0.00004 0.00005 -0.00007 -0.00005 -0.00010 0.00009 0.00004 0.00004 0.00010 0.00016 0.00022 0.00049 -0.00022 0.00038 -0.00042 0.00033 0.00038 -0.00047 0.00012 -0.00005 -0.00021 -0.00006 -0.00020 -0.00004 0.00003 -0.00001 -0.00001 -0.00013 0.00208 -0.00189 -0.00012 -0.00030 0.00002 0.00031 -0.00005 -0.00026 0.00010 -0.00054 0.00044 -0.00005 -0.00011 0.00016 -0.00020 -0.00022 0.00042 0.00019 0.00009 -0.00028 -0.00011 0.00039 -0.00028 0.02072 0.01285 -0.00489 0.00202 0.00552 0.00562 -0.00182 -0.00171 -0.00127 0.00019 0.00073 0.00098 0.00050 0.00089 0.00041 -0.00040 0.00049 -0.00027 0.00061 -0.00106 -0.00018 -0.00047 0.00041 0.00023 0.00031 -0.00066 -0.00058 0.00044 0.00057 -0.00046 -0.00033 -0.00033 -0.00046 -0.00041 -0.00053 0.00101 -0.00028 -0.00018 -0.00076 0.00082 0.00058 -0.00099 0.00012 -0.00017 -0.00039 -0.00011 -0.00030 -0.00010 -0.00004 -0.00005 -0.00006 -0.00084 0.00238 -0.00242 0.00007 -0.00074 0.00005 0.00035 0.00006 -0.00040 0.00027 -0.00096 0.00069 -0.00002 -0.00024 0.00026 -0.00029 -0.00046 0.00075 0.00023 0.00027 -0.00049 -0.00020 0.00075 -0.00055 0.00395 -0.00102 -0.00282 0.00155 0.00394 0.00233 -0.00069 -0.00230 -0.00170 0.00135 0.00157 -0.00039 -0.00058 0.00097 0.00078 0.00123 0.00223 -0.00064 0.00036 -0.00086 -0.00011 -0.00062 0.00013 0.00039 0.00034 -0.00061 -0.00066 0.00039 0.00047 -0.00037 -0.00029 -0.00029 -0.00036 -0.00024 -0.00032 2.67726 1.88898 2.65890 2.60386 2.55234 2.66715 2.71542 2.67304 2.67919 2.65551 2.06533 2.65397 2.06699 2.71093 2.06989 2.06910 1.80811 2.11603 2.19424 1.97290 1.88837 1.86000 1.78566 2.35160 2.14593 1.91785 2.26960 2.09573 2.02230 2.12760 2.13328 2.04909 2.10325 2.13085 2.13021 2.07898 2.07399 2.12311 2.08676 2.07331 -0.00632 3.14120 -3.13749 -0.00112 3.13697 -0.00537 0.00088 -3.14145 0.00084 -0.00033 3.14119 -0.00033 3.14133 -3.14130 0.00036 -3.14134 0.00052 -0.00061 3.14125 -3.14133 0.00024 0.00018 -3.14143 0.00035 -3.14132 -3.14152 0.00000 -0.00043 3.14140 3.14118 -0.00017 0.00017 3.14152 -3.14135 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000135 0.004822 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.804057e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 2 15 4 5 4 6 6 7 8 9 11 10 12 10 13 14 1.4162 0.9998 1.4071 1.3783 1.3502 1.4111 1.4375 1.4144 1.4179 1.4054 1.093 1.4046 1.0939 1.4346 1.0954 1.095 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 1 1 4 4 2 2 2 6 3 3 5 5 5 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 4 5 5 6 3 6 7 7 5 8 8 9 11 11 10 12 12 10 13 13 9 14 14 103.6449 121.1032 125.8595 113.0348 108.238 106.567 102.2909 134.7335 122.9756 109.8692 130.0934 120.0374 115.8705 121.9164 122.213 117.4208 120.5337 122.0455 122.0388 119.1018 118.8594 121.6569 119.5197 118.8234 -DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D32 D33 D34 15 15 1 5 1 1 4 4 6 4 4 2 2 7 7 2 2 6 6 3 3 5 5 5 5 11 11 6 6 12 12 7 7 13 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 4 4 5 5 5 5 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 3 3 6 7 6 7 2 5 8 3 8 3 8 9 11 9 11 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 -0.5886 180.0356 -179.6034 -0.1531 179.5092 -0.4411 0.09 -179.8603 0.1456 -0.0962 179.8868 0.0032 180.0182 -180.0389 -0.0239 -180.0565 -0.0977 0.0013 179.9601 -179.9359 0.0204 0.0457 -179.9981 -0.0021 -180.0039 -179.9608 0.0374 -0.0473 179.9624 179.9972 0.0069 0.0262 180.0166 -179.972 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.08370000000002 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; 0.000000 1.382279 0.000000 3.468116 2.155119 0.000000 2.368792 1.343227 1.328639 0.000000 2.463703 1.364976 2.250662 2.242811 0.000000 3.515915 2.157863 1.369824 2.184009 1.388123 0.000000 3.160633 2.531349 3.584353 3.613927 1.393317 2.451251 0.000000 4.800534 3.494887 2.524342 3.562830 2.410141 1.402511 2.849470 0.000000 4.525298 3.708838 4.133901 4.553732 2.373214 2.784897 1.399339 2.437522 0.000000 5.186917 4.076961 3.732066 4.536157 2.746076 2.404869 2.438928 1.401017 1.398311 0.000000 3.042471 2.904701 4.421359 4.174939 2.172909 3.434638 1.083804 3.933266 2.172056 3.426226 0.000000 5.688094 4.330244 2.869288 4.110729 3.402515 2.173603 3.934466 1.085039 3.420512 2.164928 5.018269 0.000000 5.289327 4.646587 5.219924 5.588778 3.365842 3.872096 2.151486 3.414810 1.087297 2.151605 2.497681 4.307966 0.000000 6.269405 5.161401 4.654353 5.562625 3.833091 3.392505 3.415870 2.154069 2.152732 1.087074 4.315726 2.486759 2.467160 0.000000 0.972117 1.821231 3.595298 2.379203 3.040043 3.895331 3.869665 5.232144 5.192793 5.750904 3.805674 6.037496 5.992239 6.831722 0.000000 2.8732158 1.2890584 0.8911923 -9.94451 -9.92987 -9.92442 -9.92426 -9.92006 -1.10439 -1.01258 -0.82777 -0.81273 -0.73878 -0.69897 -0.62695 -0.60049 -0.58709 -0.52811 -0.49493 -0.47542 -0.43666 -0.43241 -0.41189 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101 102 103 104 105 106 107 108 109 110 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85916 0.96769 0.92611 1.05778 1.07918 1.26658 0.26280 0.35771 0.42077 1.15925 0.83079 0.85064 0.67131 0.95668 0.90215 1.18896 0.15731 0.06513 0.39450 1.15996 0.82999 0.91152 0.77750 0.85487 1.12110 0.88832 0.00422 0.25721 0.28189 1.16017 0.82983 0.92732 0.81388 1.10550 0.79181 0.90097 0.24061 0.01214 0.27348 1.17419 0.81397 0.76712 0.23910 0.82149 0.97983 0.85979 -0.06440 -0.10206 0.19464 1.17423 0.81390 0.77161 0.33581 0.93193 0.88320 0.84490 -0.04845 0.08936 0.22659 1.17431 0.81416 0.75049 0.50818 0.91370 0.94306 0.78760 0.05713 0.16048 0.23485 1.17436 0.81411 0.75582 0.52248 0.91058 0.95940 0.75448 0.02342 0.14163 0.22275 1.17439 0.81415 0.75845 0.51108 0.92770 0.93718 0.75393 0.03378 0.03837 0.24055 1.17438 0.81417 0.75607 0.51340 0.94716 0.91320 0.76502 0.13611 -0.04871 0.24619 0.51544 0.21963 0.51523 0.22663 0.51827 0.24288 0.51819 0.24180 0.48840 0.12792 1.6685 -2.9357 -1.3011 3.6187 -48.8459 -59.4286 -58.3841 5.8501 4.4986 1.7236 6.7070 -3.8757 -2.8312 5.8501 4.4986 1.7236 -0.5601 -11.7982 0.3863 17.9806 -13.5968 -13.8891 -10.7134 0.9644 -1.4103 -5.6111 -880.3130 -506.8064 -60.3073 44.2723 42.1323 9.8845 1.3982 -0.4800 -0.1572 -248.9604 -185.7980 -99.3908 17.2788 5.5023 3.3130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; 0.000000 1.416212 0.000000 3.557092 2.210546 0.000000 2.458560 1.407122 1.350206 0.000000 2.488434 1.378304 2.331575 2.323248 0.000000 3.582439 2.193066 1.411085 2.237581 1.437462 0.000000 3.206622 2.577711 3.679405 3.720334 1.414449 2.506043 0.000000 4.882592 3.547217 2.564865 3.625981 2.473262 1.417855 2.917336 0.000000 4.572577 3.744448 4.201511 4.637339 2.389721 2.810698 1.405446 2.479101 0.000000 5.253572 4.118679 3.775317 4.603267 2.784239 2.411930 2.484455 1.404579 1.434587 0.000000 3.091304 2.962798 4.528084 4.295431 2.197708 3.500172 1.092981 4.010309 2.192626 3.484362 0.000000 5.768401 4.378031 2.885639 4.151636 3.469013 2.186940 4.011178 1.093854 3.480122 2.190837 5.104144 0.000000 5.348690 4.696236 5.296379 5.686304 3.391435 3.905567 2.161618 3.454861 1.095366 2.185126 2.521033 4.367174 0.000000 6.342405 5.211742 4.705932 5.637817 3.878689 3.410979 3.458178 2.165024 2.184393 1.094953 4.368934 2.524609 2.491169 0.000000 0.999754 1.916554 3.687469 2.390389 3.226638 4.069085 4.135658 5.453099 5.463342 6.007416 4.088295 6.229992 6.293533 7.102367 0.000000 2.7304291 1.2542252 0.8594426 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= 109 109 109 109 109 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 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 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 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 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= 2485 NPrTT= 13105 LenC2= 2392 LenP2D= 9024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.02D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -470.206008309194 -470.076255952842 0.129752356351 -470.381203496028 -0.304947543186 -470.400967180687 -0.019763684659 -470.409035448611 -0.008068267923 -470.410974028123 -0.001938579513 -470.411082886615 -0.000108858492 -470.411087560386 -0.000004673771 -470.411090615793 -0.000003055407 -470.411012588925 0.000078026868 -470.411012624610 -0.000000035685 -470.411012641183 -0.000000016573 -470.411012701527 -0.000000060344 -470.411012707781 -0.000000006254 -470.411012707923 -0.000000000142 -470.411012707941 -0.000000000019 -470.411012707946 -0.000000000005 -470.411012708 17 4.691038701610e+02 -2.087854878675e+03 6.532581100947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19644016. IVT= 56420 IEndB= 56420 NGot= 4160749568 MDV= 4142054584 LenX= 4142054584 LenY= 4142042043 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.56444616e-01 -1.15499030e+00 -5.11900681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.001620788 -0.017633300 0.009110432 0.017681361 -0.013281184 0.003288173 -0.011561734 0.038263897 -0.002131229 -0.034386405 0.027547508 0.001701655 0.001037434 -0.036931087 0.000708440 0.026013605 0.012085992 0.001944901 0.007042941 -0.012117693 -0.000296181 0.012117061 0.006738444 0.000195230 -0.004906713 -0.020977021 -0.000012991 0.004125462 0.021878284 -0.000093243 -0.002401178 -0.006123422 0.000172317 0.000160881 0.006453106 0.000093720 0.003301679 -0.004308501 -0.000028747 0.005026880 0.001567757 0.000013020 -0.024872063 -0.003162780 -0.014665496 0.038263897 0.014118091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -470.422939245234 -470.423255543271 -0.000316298036 -470.423247343850 0.000008199421 -470.423260002954 -0.000012659104 -470.423260829181 -0.000000826227 -470.423230075412 0.000030753769 -470.423230119694 -0.000000044282 -470.423230119818 -0.000000000124 -470.423230158739 -0.000000038921 -470.423230164759 -0.000000006020 -470.423230164853 -0.000000000095 -470.423230164882 -0.000000000029 -470.423230164891 -0.000000000008 -470.423230164888 0.000000000003 -470.423230165 14 4.683443858122e+02 -2.068358643705e+03 6.440967727919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642688. IVT= 56420 IEndB= 56420 NGot= 4160749568 MDV= 4142054584 LenX= 4142054584 LenY= 4142042043 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.855776 -14.140262 -14.081684 -14.039333 -9.974189 -9.952257 -9.935155 -9.929832 -9.929092 -9.924709 -1.070805 -0.985094 -0.821646 -0.796413 -0.724905 -0.696937 -0.617333 -0.590650 -0.578980 -0.517672 -0.491241 -0.449746 -0.432455 -0.426834 -0.412484 -0.392052 -0.351868 -0.347933 -0.337997 -0.323251 -0.296032 -0.270431 -0.242389 -0.240669 -0.213725 -0.091343 -0.037606 -0.024387 -0.023702 0.030863 0.090265 0.092487 0.104211 0.118574 0.132949 0.135166 0.160846 0.178548 0.212773 0.221521 0.234962 0.258077 0.261185 0.268373 0.289749 0.315882 0.324573 0.346183 0.356187 0.365066 0.378879 0.384309 0.388016 0.400909 0.419362 0.431567 0.435451 0.455341 0.458886 0.465150 0.481527 0.513811 0.524462 0.578439 0.585262 0.594662 0.596969 0.609736 0.664046 0.665233 0.670571 0.693170 0.737804 0.819106 0.860225 0.868202 0.900223 0.926437 0.936178 0.969106 1.029831 1.098767 1.112982 1.172704 1.249280 1.275069 1.396962 1.423912 1.443110 1.653535 22.241829 22.518273 22.549387 22.618855 22.644309 22.745674 31.368940 31.431089 31.518108 41.443670 29.117518 22.044401 22.048319 22.046482 15.953163 15.952564 15.955775 15.956752 15.955404 15.956611 2.283447 2.231592 2.135338 1.852869 1.840370 1.712797 1.856148 1.729953 1.774956 1.467704 1.706409 1.416373 1.422328 1.477770 1.280110 2.281768 1.520674 1.445596 1.452890 1.382416 1.899775 1.657038 1.373275 2.182945 1.800663 1.862218 1.671463 2.181082 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-0.00602 0.06586 -0.05083 -0.17031 -0.15751 -0.00701 -0.00001 0.00060 -0.19109 0.24559 0.10719 -0.00629 0.03316 -0.00251 -0.12989 0.00576 -0.15311 -0.06928 0.07000 0.79512 -1.59520 -0.74217 0.59529 -0.63211 -0.68968 0.34605 0.16958 0.19177 0.11641 0.16318 -0.03882 0.05287 -0.00406 0.05975 0.17718 -0.17889 0.05335 -0.01345 -0.00274 -0.00626 0.00979 0.02034 0.00159 -0.00485 0.01504 -0.02594 -0.04069 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85916 0.96775 0.93146 0.96047 1.02197 1.39637 0.19934 0.35612 0.52923 1.15940 0.83070 0.85353 0.71484 0.93913 0.87811 1.17008 0.14657 0.09832 0.38921 1.16008 0.82990 0.91691 0.81176 0.84284 1.09384 0.88264 0.01781 0.25778 0.29126 1.16037 0.82967 0.94022 0.83465 1.07116 0.75226 0.91015 0.24744 0.02171 0.29294 1.17426 0.81406 0.76411 0.29061 0.80890 0.96110 0.85060 -0.08222 -0.12918 0.19933 1.17434 0.81396 0.76810 0.40314 0.91283 0.85695 0.83536 -0.05192 0.07485 0.23691 1.17435 0.81419 0.75081 0.51940 0.90321 0.93489 0.78720 0.05059 0.14758 0.23958 1.17439 0.81412 0.75603 0.53191 0.90261 0.95520 0.75294 0.03060 0.13057 0.22555 1.17444 0.81418 0.75829 0.52554 0.92202 0.92363 0.74814 0.03622 0.03915 0.24374 1.17441 0.81420 0.75522 0.52714 0.94066 0.89968 0.76302 0.13522 -0.04375 0.25080 0.51078 0.22809 0.51069 0.23328 0.51455 0.25278 0.51464 0.25140 0.47088 0.13944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C H H H H H -0.354391 -0.179911 -0.104815 -0.060579 0.348440 -0.024516 -0.321790 -0.273935 -0.185361 -0.216610 0.261127 0.256028 0.232676 0.233964 0.389673 0.00000 4.90627994e-01 -1.04994600e+00 3.27974706e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2471 -2.6687 0.0083 2.9457 -45.1946 -59.6261 -60.1407 5.6942 0.6225 0.3712 9.7925 -4.6390 -5.1536 5.6942 0.6225 0.3712 -19.9493 -9.7211 9.3115 19.1687 -15.6733 2.0733 -8.0487 2.5707 3.9092 -0.5954 -826.2675 -529.4348 -64.1758 59.0886 -6.9675 5.8061 -2.9697 -20.9469 -4.9384 -257.2051 -201.8277 -106.4875 2.3731 -7.1872 -0.6607 0 -470.4232302 1.573E-9 1.988E-4 7.2805181,-3.4489631,-3.8315549,4.2334964,0.4628128,0.2759623 C01 [X(C6H5N3O1)] 0.490628 -1.049946 0.0032797 @ 0.000083459 -0.000552544 0.000079195 -0.000088504 0.000500231 -0.000190332 0.000246058 0.000535026 -0.000107207 0.000254188 -0.000347963 0.000118763 -0.000532607 0.000030350 -0.000060987 -0.000130630 -0.000323460 0.000125282 0.000197619 -0.000050165 0.000077526 0.000083393 -0.000029587 -0.000041261 -0.000179730 -0.000007433 -0.000009909 -0.000102427 0.000115724 -0.000001844 0.000008693 0.000045018 -0.000034332 -0.000058741 -0.000015196 0.000011974 0.000011361 0.000039097 -0.000008273 -0.000002214 -0.000047353 0.000007124 0.000210082 0.000108255 0.000034282 130.08370000000002 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000075771 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24731.inp" -scrdir="/scratch/" chk=000075771-Freq.chk nprocshared=8 mem=31GB #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 000075771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 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 (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| 0.000554 0.000197 0.011011 0.003158 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.217683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.4942681056 110 260 110 35 35 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 0 130.08370000000002 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; 0.000000 1.416212 0.000000 3.557092 2.210546 0.000000 2.458560 1.407122 1.350206 0.000000 2.488433 1.378304 2.331575 2.323247 0.000000 3.582439 2.193066 1.411085 2.237581 1.437462 0.000000 3.206621 2.577711 3.679405 3.720334 1.414449 2.506042 0.000000 4.882592 3.547217 2.564865 3.625981 2.473262 1.417854 2.917335 0.000000 4.572576 3.744448 4.201511 4.637339 2.389721 2.810697 1.405446 2.479101 0.000000 5.253572 4.118680 3.775318 4.603267 2.784240 2.411930 2.484455 1.404579 1.434587 0.000000 3.091304 2.962798 4.528084 4.295431 2.197708 3.500172 1.092981 4.010309 2.192626 3.484363 0.000000 5.768401 4.378031 2.885638 4.151636 3.469012 2.186940 4.011178 1.093854 3.480122 2.190837 5.104144 0.000000 5.348689 4.696236 5.296379 5.686303 3.391435 3.905566 2.161618 3.454861 1.095366 2.185126 2.521033 4.367174 0.000000 6.342405 5.211742 4.705932 5.637817 3.878689 3.410979 3.458178 2.165024 2.184392 1.094952 4.368934 2.524609 2.491169 0.000000 0.999754 1.916554 3.687468 2.390388 3.226638 4.069085 4.135658 5.453098 5.463341 6.007416 4.088295 6.229991 6.293533 7.102367 0.000000 C6H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:15ONN2N2C3C3C3C3C3C3HHHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;; 2.7304293 1.2542253 0.8594426 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= 2485 NPrTT= 13105 LenC2= 2392 LenP2D= 9024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.02D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -470.221094546460 -470.034647817442 0.186446729017 -470.386579076447 -0.351931259005 -470.410296245250 -0.023717168803 -470.420073010570 -0.009776765320 -470.423049968606 -0.002976958036 -470.423199747566 -0.000149778960 -470.423206847030 -0.000007099463 -470.423212837196 -0.000005990166 -470.423202817599 0.000010019597 -470.423202522475 0.000000295124 -470.423202904161 -0.000000381687 -470.423202904971 -0.000000000810 -470.423202917951 -0.000000012979 -470.423202918139 -0.000000000189 -470.423202918154 -0.000000000014 -470.423202918165 -0.000000000012 -470.423202918 17 4.683445353851e+02 -2.068358962105e+03 6.440969556961e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19642868. IVT= 56600 IEndB= 56600 NGot= 4160749568 MDV= 4142054404 LenX= 4142054404 LenY= 4142041863 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= 6105 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= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19634592. 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= 6105 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= 5.47D-15 2.08D-09 XBig12= 3.32D+02 1.30D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.39D+02 2.56D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 9.51D-01 1.58D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 1.12D-03 5.55D-03. 42 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 2.85D-07 7.50D-05. 9 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 2.50D-11 6.64D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 1.77D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.936 1.764 97.276 -0.039 0.012 34.352 275.250 3.516 241.602 -0.161 0.080 50.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT249.400S Fri Jun 9 14:07:20 2017 -18.85578 -14.14026 -14.08168 -14.03933 -9.97418 -9.95225 -9.93515 -9.92983 -9.92909 -9.92470 -1.07080 -0.98509 -0.82164 -0.79641 -0.72490 -0.69694 -0.61733 -0.59065 -0.57898 -0.51766 -0.49124 -0.44974 -0.43245 -0.42683 -0.41249 -0.39205 -0.35186 -0.34793 -0.33799 -0.32325 -0.29603 -0.27043 -0.24239 -0.24067 -0.21372 -0.09134 -0.03761 -0.02438 -0.02370 0.03086 0.09028 0.09249 0.10422 0.11858 0.13295 0.13517 0.16085 0.17856 0.21278 0.22153 0.23497 0.25813 0.26119 0.26838 0.28977 0.31588 0.32458 0.34620 0.35623 0.36507 0.37890 0.38430 0.38802 0.40094 0.41941 0.43157 0.43545 0.45535 0.45888 0.46515 0.48154 0.51380 0.52447 0.57842 0.58526 0.59466 0.59697 0.60973 0.66405 0.66522 0.67057 0.69317 0.73781 0.81912 0.86024 0.86821 0.90022 0.92645 0.93617 0.96911 1.02987 1.09876 1.11299 1.17270 1.24929 1.27507 1.39696 1.42392 1.44312 1.65352 22.24184 22.51828 22.54939 22.61886 22.64431 22.74568 31.36895 31.43109 31.51811 41.44367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C H H H H H -0.354394 -0.179924 -0.104829 -0.060549 0.348425 -0.024462 -0.321782 -0.273964 -0.185343 -0.216646 0.261120 0.256034 0.232664 0.233977 0.389673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C 0.035279 -0.179924 -0.104829 -0.060549 0.348425 -0.024462 -0.060662 -0.017930 0.047321 0.017331 0.00000 -4.23029671e-01 -1.07895191e+00 -1.23806170e-03 1.25935990e+02 1.76408121e+00 9.72757489e+01 -3.86613923e-02 1.24649185e-02 3.43521550e+01 -11.1663 -1.9957 -0.0007 -0.0007 -0.0006 8.4119 122.8711 166.4665 220.1217 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 122.8444 166.4649 220.1215 232.1673 281.2521 426.4567 454.8224 507.4866 548.0837 575.6736 604.5371 690.3101 742.3832 761.9842 766.6267 858.3301 882.6186 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