Gaussian 09 GINC-KIMIK2023 CBGUSER 000069139 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 157.55599999999998 0 1 AuxInfo=1/0/N:8,10,5,6,9,11,3,7,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17ClN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s3;s1s4;s5;s7s8;s6;s2s10;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12698.inp" -scrdir="/scratch/" chk=000069139.chk nprocshared=4 mem=7GB #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 000069139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 5 6 6 7 8 8 9 10 10 11 7 4 11 4 5 6 7 8 12 10 13 9 9 14 15 11 16 17 1.7329 1.3466 1.3527 1.4106 1.4052 1.4014 1.3921 1.392 1.0878 1.3874 1.0876 1.3971 1.3893 1.0856 1.0873 1.3801 1.0836 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 3 3 3 8 3 3 10 1 1 4 5 5 9 7 7 8 6 6 11 2 2 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 6 6 3 7 7 8 12 12 10 13 13 4 9 9 9 14 14 8 15 15 11 16 16 10 17 17 118.2176 120.3344 118.0835 121.5821 121.8457 120.0905 118.0638 120.3949 120.6155 118.9896 120.2031 120.7174 119.0794 120.778 117.6097 121.6122 119.5723 120.1737 120.254 120.0224 120.8973 119.0803 117.5352 121.1739 121.2909 124.1148 115.056 120.8292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D36 D37 D38 D39 D40 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 12 12 3 3 13 13 1 1 4 4 5 5 14 14 6 6 16 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 3 7 10 17 2 7 2 7 8 12 8 12 10 13 10 13 1 9 1 9 9 14 9 14 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 17 0.0097 179.9951 -0.0048 -179.999 179.9948 0.0092 -0.0097 -179.9953 -0.0047 179.9953 180.0 0.0 0.0046 -179.9954 180.0 0.0 0.0098 -179.9952 179.9957 -0.0093 0.0 -179.9939 180.0 0.0061 0.0 180.0 180.0 0.0 180.0 0.0 0.0048 -179.9952 0.0 180.0 179.9939 -0.0061 0.0 179.9939 180.0 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3223 LenP2D= 11594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.55D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02038 0.02047 0.02103 0.02124 0.02149 0.02158 0.02167 0.02182 0.02194 0.02213 0.02251 0.02298 0.02339 0.02344 0.13107 0.16000 0.16000 0.16010 0.16033 0.16129 0.20264 0.22108 0.22198 0.23656 0.24179 0.24990 0.26019 0.27554 0.35076 0.35097 0.35155 0.35341 0.35414 0.35632 0.39099 0.41933 0.43706 0.44900 0.45525 0.45885 0.47003 0.47619 0.49008 0.52874 0.54733 RFO step: Lambda=-2.07596658D-06. 1 2 0.00048465 0.00000026 0.00000017 0.00000008 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 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 D36 D37 D38 D39 D40 3.42168 2.61780 2.54450 2.74951 2.70528 2.70986 2.71726 2.63663 2.07161 2.63590 2.07174 2.63533 2.70137 2.06904 2.06747 2.70706 2.06797 2.07245 2.05671 2.09809 2.04466 2.14043 2.13867 2.09697 2.04755 2.09742 2.07983 2.10593 2.09121 2.08036 2.11162 2.08310 2.07476 2.12533 2.10442 2.10363 2.07514 2.09356 2.09054 2.09909 2.07254 2.11960 2.09105 2.16259 2.02385 2.09674 0.00001 3.14159 -0.00001 3.14159 3.14158 0.00001 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00033 -0.00016 -0.00019 -0.00039 -0.00007 -0.00006 -0.00062 0.00006 -0.00002 -0.00001 -0.00004 0.00010 0.00010 -0.00005 -0.00011 -0.00003 -0.00007 -0.00004 0.00000 0.00011 0.00020 -0.00031 -0.00005 0.00004 0.00002 -0.00004 0.00008 -0.00004 -0.00014 0.00006 0.00007 0.00008 -0.00025 0.00017 -0.00014 0.00002 0.00012 -0.00012 0.00015 -0.00003 -0.00009 0.00014 -0.00005 0.00008 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00022 -0.00026 -0.00035 -0.00001 0.00019 -0.00007 -0.00028 0.00000 -0.00038 0.00002 -0.00036 0.00017 -0.00004 -0.00009 0.00029 -0.00005 0.00000 -0.00016 -0.00003 0.00003 0.00000 0.00007 0.00021 -0.00028 0.00019 -0.00042 0.00024 -0.00002 -0.00033 0.00034 -0.00044 -0.00012 0.00056 -0.00002 0.00032 -0.00031 -0.00042 0.00037 0.00005 -0.00004 0.00046 -0.00042 0.00011 0.00043 -0.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00042 -0.00027 -0.00079 -0.00010 -0.00018 -0.00137 0.00033 -0.00003 0.00021 -0.00013 0.00040 0.00025 -0.00009 -0.00024 -0.00010 -0.00013 -0.00010 -0.00013 0.00037 0.00076 -0.00113 -0.00024 0.00023 0.00001 -0.00017 0.00061 -0.00044 -0.00055 0.00036 0.00019 0.00058 -0.00090 0.00032 -0.00035 -0.00027 0.00062 -0.00018 0.00056 -0.00038 -0.00024 0.00050 -0.00026 0.00040 -0.00056 0.00016 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00182 -0.00020 -0.00053 -0.00114 -0.00012 0.00001 -0.00144 0.00006 -0.00003 -0.00017 -0.00011 0.00004 0.00042 -0.00013 -0.00034 0.00019 -0.00019 -0.00010 -0.00029 0.00034 0.00080 -0.00113 -0.00016 0.00043 -0.00027 0.00002 0.00019 -0.00021 -0.00057 0.00004 0.00053 0.00013 -0.00102 0.00088 -0.00037 0.00005 0.00032 -0.00060 0.00094 -0.00034 -0.00028 0.00096 -0.00068 0.00051 -0.00013 -0.00038 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.42350 2.61761 2.54398 2.74836 2.70517 2.70987 2.71582 2.63668 2.07158 2.63573 2.07162 2.63537 2.70179 2.06891 2.06713 2.70725 2.06778 2.07236 2.05642 2.09843 2.04546 2.13930 2.13850 2.09740 2.04728 2.09744 2.08002 2.10572 2.09064 2.08040 2.11215 2.08323 2.07374 2.12621 2.10405 2.10368 2.07546 2.09296 2.09147 2.09875 2.07225 2.12055 2.09038 2.16309 2.02373 2.09637 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000116 0.001995 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937815e-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 3 4 5 5 6 6 7 8 8 9 10 10 11 7 4 11 4 5 6 7 8 12 10 13 9 9 14 15 11 16 17 1.8107 1.3853 1.3465 1.455 1.4316 1.434 1.4379 1.3952 1.0962 1.3949 1.0963 1.3946 1.4295 1.0949 1.0941 1.4325 1.0943 1.0967 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-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 = 0.0|-DE/DX = -0.0001|-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 A25 A26 A27 A28 4 4 4 5 2 2 3 3 3 8 3 3 10 1 1 4 5 5 9 7 7 8 6 6 11 2 2 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 6 6 3 7 7 8 12 12 10 13 13 4 9 9 9 14 14 8 15 15 11 16 16 10 17 17 117.8408 120.2116 117.1507 122.6377 122.5366 120.1473 117.3162 120.1734 119.1657 120.6609 119.8172 119.196 120.9868 119.353 118.8749 121.7722 120.5745 120.529 118.8965 119.9522 119.7789 120.2689 118.7476 121.4439 119.8084 123.9071 115.9583 120.1346 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 D36 D37 D38 D39 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 12 12 3 3 13 13 1 1 4 4 5 5 14 14 6 6 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 3 7 10 17 2 7 2 7 8 12 8 12 10 13 10 13 1 9 1 9 9 14 9 14 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 0.0005 -180.0003 -0.0004 -180.0002 -180.0004 0.0004 -0.0005 180.0003 -0.0001 -179.9998 179.9999 0.0002 0.0002 180.0001 180.0002 0.0001 0.0006 180.0005 -180.0002 -0.0003 -0.0003 179.9999 -180.0005 -0.0003 -0.0001 179.9999 180.0 0.0 -180.0001 0.0 0.0 180.0001 0.0003 180.0003 -179.9999 0.0001 0.0002 -180.0 180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 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0.51468 0.31578 -0.00008 -0.32710 -0.00014 0.97673 -1.48952 0.00068 -0.44917 -1.39106 1.18448 0.48299 2.83312 -0.04857 -0.00068 -0.35144 0.78357 1.20736 0.51392 -0.00024 -0.89437 0.78666 -0.31276 -0.88753 0.53858 0.37940 -0.31944 0.07530 1.01444 -0.70017 -0.49816 1.96735 0.44002 1.30499 -1.32002 2.97668 0.21181 1.05182 -1.38039 -1.94077 -0.00003 0.00021 0.03708 -0.17612 -0.10040 -0.05510 0.07679 -0.02536 0.02489 0.02165 0.02200 0.01823 0.02067 -0.08180 -0.03583 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97451 1.00961 1.09247 0.91430 1.80172 1.78498 1.80188 0.22692 0.22824 0.22759 0.91628 0.70302 0.91006 0.89309 0.56913 0.95232 1.15972 0.83030 0.88867 0.73841 0.95445 1.15912 0.82539 -0.08756 0.25261 0.27430 1.17426 0.81383 0.76317 0.34441 0.94319 0.93065 0.78456 -0.11892 -0.27820 0.20311 1.17422 0.81374 0.76657 0.29252 0.92327 0.91412 0.81325 -0.12350 0.12884 0.20420 1.17434 0.81403 0.75275 0.54123 0.92754 0.94033 0.76758 0.09857 0.15908 0.24476 1.17437 0.81400 0.75905 0.52251 0.93378 0.95650 0.73569 0.01675 0.17866 0.22673 1.17437 0.81381 0.74860 0.67619 0.95470 0.81563 0.82883 0.05763 -0.03729 0.24895 1.17437 0.81411 0.75610 0.51663 0.94204 0.93454 0.75498 0.05784 0.04874 0.23855 1.17435 0.81404 0.75501 0.50935 0.94774 0.91787 0.76852 0.13959 -0.01206 0.22360 1.17433 0.81411 0.75699 0.48829 0.95582 0.92965 0.76324 0.13484 -0.07782 0.23909 1.17439 0.81413 0.77093 0.48248 0.89497 0.96291 0.74773 0.14806 0.16827 0.21511 0.51867 0.24023 0.51891 0.23078 0.51917 0.23844 0.51501 0.22414 0.51767 0.24068 0.52134 0.22525 -1.0894 3.8052 0.0001 3.9581 -57.2616 -69.6229 -73.2869 1.9718 -0.0001 0.0001 9.4622 -2.8991 -6.5631 1.9718 -0.0001 0.0001 -47.9521 69.9654 0.0012 -15.8287 20.8322 0.0017 -11.8513 10.9533 0.0011 0.0013 -1202.5658 -950.5152 -79.3863 113.3648 -0.0006 87.9675 0.0001 -0.0002 -0.0007 -360.9304 -263.4687 -189.0876 0.0002 0.0004 25.7687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:8,10,5,6,9,11,3,7,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17ClN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s3;s1s4;s5;s7s8;s6;s2s10;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.045054 0.000000 4.147461 2.490792 0.000000 2.810456 1.385282 1.454976 0.000000 4.645913 3.783209 1.431575 2.502515 0.000000 5.274314 2.856459 1.433998 2.465262 2.513979 0.000000 1.810677 2.446913 2.470771 1.437914 2.835486 3.766854 0.000000 4.107556 4.250485 2.450299 2.865443 1.395244 3.777897 2.445181 0.000000 2.768042 3.729077 2.841916 2.474688 2.453413 4.275129 1.394554 1.429506 0.000000 5.378094 2.452992 2.447683 2.792801 3.774089 1.394861 4.230360 4.897405 5.086377 0.000000 4.388178 1.346494 2.796890 2.339718 4.227112 2.433056 3.662214 5.037837 4.814331 1.432513 0.000000 5.742153 4.671196 2.186500 3.490481 1.096249 2.750621 3.931728 2.169898 3.451836 4.136371 4.885699 0.000000 6.265642 3.952774 2.189066 3.464300 2.752105 1.096316 4.653915 4.139111 4.926488 2.173048 3.440180 2.533101 0.000000 4.948444 5.344944 3.448119 3.960104 2.167369 4.676323 3.426893 1.094890 2.180579 5.884710 6.113840 2.510458 4.858775 0.000000 2.883311 4.603602 3.935971 3.461355 3.441768 5.369137 2.158069 2.194791 1.094058 6.151336 5.780239 4.353610 6.005781 2.510095 0.000000 6.418920 3.422385 3.452319 3.885772 4.683496 2.176176 5.323624 5.892527 6.164717 1.094322 2.192756 4.871116 2.530164 6.835828 7.236071 0.000000 4.914768 2.075701 3.893428 3.317620 5.323177 3.429067 4.520802 6.098151 5.766862 2.198239 1.096696 5.971640 4.354438 7.181963 6.674747 2.527080 0.000000 1.4802258 0.9091826 0.5632338 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3213 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.96D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -860.568271008243 -860.602649889562 -0.034378881319 -860.681002248530 -0.078352358968 -860.426430792794 0.254571455736 -860.699951955614 -0.273521162820 -860.726835026727 -0.026883071112 -860.727700635536 -0.000865608810 -860.727722482377 -0.000021846840 -860.727726220889 -0.000003738512 -860.727726987439 -0.000000766551 -860.727626681748 0.000100305692 -860.727626846677 -0.000000164929 -860.727626734984 0.000000111693 -860.727626866427 -0.000000131444 -860.727626868948 -0.000000002521 -860.727626869299 -0.000000000350 -860.727626869326 -0.000000000027 -860.727626869318 0.000000000008 -860.727626869 18 8.582735542980e+02 -3.278603734809e+03 9.327076626650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28617030e-01 1.49708103e+00 3.99412378e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.009227768 -0.035059398 0.000000895 -0.026127526 -0.025763338 -0.000010492 0.000901486 0.021852888 -0.000015204 -0.006149689 -0.002839316 0.000026123 0.013464048 0.016432550 0.000000830 -0.020957853 0.010371798 0.000000448 0.032427827 0.017935380 -0.000012503 -0.010171589 0.022982435 0.000005763 0.007168006 -0.020950747 0.000000772 -0.009573538 0.028903996 -0.000003678 0.016305208 -0.038818363 0.000008164 -0.004104011 0.004848911 0.000001769 0.001347089 0.006473348 0.000001316 0.004524138 0.004023081 -0.000004553 0.003673367 -0.004789040 0.000001900 -0.006829393 0.000634095 0.000000457 -0.005125337 -0.006238279 -0.000002006 0.038818363 0.013753773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.740396172780 -860.740428673937 -0.000032501158 -860.740420581230 0.000008092708 -860.740432393808 -0.000011812579 -860.740432641215 -0.000000247407 -860.740432671313 -0.000000030098 -860.740432681659 -0.000000010346 -860.740432681902 -0.000000000243 -860.740432681920 -0.000000000018 -860.740432681935 -0.000000000014 -860.740432682 10 8.574321212548e+02 -3.251436894848e+03 9.196454236606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699185 -14.008802 -9.971949 -9.961274 -9.948799 -9.941354 -9.936315 -9.929114 -9.928816 -9.928438 -9.925889 -9.178076 -7.004103 -6.990341 -6.989233 -0.879624 -0.804820 -0.772205 -0.736226 -0.699613 -0.672141 -0.598214 -0.587615 -0.547133 -0.493881 -0.473389 -0.468626 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97475 1.00993 1.09301 0.91940 1.80169 1.78357 1.80211 0.22718 0.22876 0.22781 0.91260 0.67972 0.91024 0.91341 0.59429 0.96778 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-0.014093 0.007062 0.431297 0.049545 -0.405817 -0.305292 -0.215756 -0.233527 -0.237093 -0.175288 -0.359317 0.238328 0.246170 0.236079 0.258559 0.233256 0.245888 0.00000 -4.66997434e-01 1.57212528e+00 5.88522766e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1870 3.9959 0.0000 4.1685 -57.0340 -69.6932 -74.0496 2.5840 0.0000 0.0000 9.8916 -2.7675 -7.1240 2.5840 0.0000 0.0000 -49.4946 74.9587 -0.0010 -17.6808 21.7935 -0.0001 -12.3076 11.8693 -0.0002 0.0000 -1236.6879 -1005.2503 -81.0023 126.2426 -0.0001 97.6717 0.0001 0.0000 -0.0004 -377.0360 -273.1501 -200.3722 0.0000 -0.0001 28.5876 0 -860.7404327 7.653E-9 2.382E-4 7.3541381,-2.0576042,-5.2965339,1.9211128,-0.0000087,0.0000322 C01 [X(C9H6Cl1N1)] -0.4669974 1.5721253 0.0000059 @ 0.000182628 -0.000288406 0.000000050 -0.000119266 0.000141245 -0.000000920 0.000127319 -0.000723165 -0.000000501 0.000465484 0.000074546 0.000001588 -0.000317912 0.000045457 0.000000030 0.000096098 0.000276474 0.000000234 -0.001054309 0.000560103 -0.000000389 0.000173263 0.000156986 0.000000267 0.000312270 -0.000345066 -0.000000289 -0.000095098 0.000069905 -0.000000286 0.000200213 0.000036970 0.000000355 0.000066189 0.000000057 -0.000000233 0.000024605 -0.000035841 0.000000031 -0.000061806 -0.000007850 0.000000083 -0.000082986 0.000103213 -0.000000033 0.000051545 -0.000090537 -0.000000051 0.000031763 0.000025910 0.000000064 157.55599999999998 AuxInfo=1/0/N:8,10,5,6,9,11,3,7,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17ClN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s3;s1s4;s5;s7s8;s6;s2s10;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000069139 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H6ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.55599999999998 0 1 AuxInfo=1/0/N:8,10,5,6,9,11,3,7,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17ClN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s3;s1s4;s5;s7s8;s6;s2s10;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13040.inp" -scrdir="/scratch/" chk=000069139-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 000069139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000939 0.000228 0.001710 0.000707 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -2.338276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.6188816750 130 300 130 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:8,10,5,6,9,11,3,7,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17ClN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s3;s1s4;s5;s7s8;s6;s2s10;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.045054 0.000000 4.147461 2.490792 0.000000 2.810456 1.385283 1.454976 0.000000 4.645913 3.783209 1.431575 2.502514 0.000000 5.274314 2.856460 1.433998 2.465263 2.513979 0.000000 1.810678 2.446913 2.470772 1.437914 2.835485 3.766854 0.000000 4.107557 4.250485 2.450299 2.865443 1.395243 3.777896 2.445182 0.000000 2.768043 3.729078 2.841917 2.474687 2.453413 4.275129 1.394555 1.429506 0.000000 5.378094 2.452992 2.447682 2.792801 3.774089 1.394860 4.230360 4.897405 5.086378 0.000000 4.388179 1.346494 2.796890 2.339719 4.227112 2.433057 3.662214 5.037837 4.814332 1.432512 0.000000 5.742153 4.671196 2.186500 3.490481 1.096249 2.750621 3.931728 2.169898 3.451836 4.136370 4.885699 0.000000 6.265643 3.952774 2.189066 3.464300 2.752106 1.096316 4.653916 4.139112 4.926489 2.173048 3.440181 2.533102 0.000000 4.948444 5.344944 3.448119 3.960103 2.167369 4.676323 3.426894 1.094890 2.180579 5.884710 6.113840 2.510458 4.858775 0.000000 2.883311 4.603601 3.935971 3.461354 3.441767 5.369137 2.158068 2.194791 1.094058 6.151336 5.780239 4.353610 6.005781 2.510095 0.000000 6.418920 3.422384 3.452319 3.885772 4.683497 2.176176 5.323624 5.892527 6.164718 1.094323 2.192755 4.871116 2.530164 6.835828 7.236070 0.000000 4.914768 2.075701 3.893428 3.317620 5.323177 3.429068 4.520802 6.098152 5.766863 2.198239 1.096696 5.971640 4.354438 7.181964 6.674746 2.527080 0.000000 C9H6ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:8,10,5,6,9,11,3,7,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17ClN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s3;s1s4;s5;s7s8;s6;s2s10;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.4802255 0.9091826 0.5632337 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= 3403 NPrTT= 17268 LenC2= 3213 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.96D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -860.602701236688 -860.626628697037 -0.023927460349 -860.697706920279 -0.071078223243 -860.486689925052 0.211016995227 -860.718605902674 -0.231915977622 -860.739572983115 -0.020967080441 -860.740338670977 -0.000765687862 -860.740367873636 -0.000029202659 -860.740369472141 -0.000001598505 -860.740434038371 -0.000064566229 -860.740433745657 0.000000292714 -860.740434147595 -0.000000401938 -860.740434233591 -0.000000085996 -860.740434256024 -0.000000022433 -860.740434257493 -0.000000001469 -860.740434257516 -0.000000000023 -860.740434257520 -0.000000000004 -860.740434257516 0.000000000004 -860.740434258 18 8.574323134933e+02 -3.251437133567e+03 9.196455041408e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386108. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.84D-15 1.85D-09 XBig12= 4.09D+02 1.13D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 8.15D+01 1.70D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 9.37D-01 1.48D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 5.38D-04 3.32D-03. 44 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 1.41D-07 4.98D-05. 10 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 1.50D-11 4.59D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 2.33D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.801 10.588 137.662 0.000 0.000 42.165 320.524 22.264 313.991 0.000 0.000 61.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT499.800S Sat Jun 3 14:26:57 2017 -100.69918 -14.00880 -9.97194 -9.96127 -9.94880 -9.94135 -9.93632 -9.92910 -9.92880 -9.92844 -9.92588 -9.17808 -7.00410 -6.99034 -6.98923 -0.87962 -0.80481 -0.77220 -0.73622 -0.69961 -0.67214 -0.59821 -0.58761 -0.54713 -0.49388 -0.47338 -0.46862 -0.42328 -0.40463 -0.40158 -0.38547 -0.38130 -0.36965 -0.33849 -0.32874 -0.32762 -0.30382 -0.26676 -0.26198 -0.24576 -0.21413 -0.21019 -0.09777 -0.06436 -0.03219 -0.00929 0.02504 0.09890 0.10090 0.11143 0.11429 0.12488 0.13058 0.14672 0.16893 0.18952 0.20633 0.21383 0.22953 0.23920 0.24781 0.25493 0.28090 0.29345 0.30423 0.31679 0.32244 0.33765 0.34493 0.34684 0.34692 0.36266 0.36791 0.37768 0.38737 0.39023 0.40441 0.41539 0.42637 0.43697 0.43937 0.45178 0.50750 0.51657 0.52859 0.56081 0.57908 0.59302 0.61100 0.61724 0.64329 0.66658 0.67677 0.69513 0.72008 0.73511 0.78522 0.79254 0.86509 0.88358 0.91260 0.93064 0.95377 0.97945 0.98286 1.04721 1.10068 1.12326 1.14743 1.16211 1.22980 1.23721 1.37922 1.41209 1.47352 5.88275 5.91602 5.92239 8.84076 22.24376 22.44476 22.52685 22.54003 22.58206 22.63305 22.67612 22.70865 22.75733 31.53395 217.74530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N C C C C C C C C C H H H H H H -0.014170 0.007095 0.431250 0.049470 -0.405737 -0.305287 -0.215640 -0.233493 -0.237111 -0.175270 -0.359319 0.238279 0.246177 0.236054 0.258560 0.233253 0.245890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N C C C C C C C C C -0.014170 0.007095 0.431250 0.049470 -0.167458 -0.059110 -0.215640 0.002561 0.021448 0.057983 -0.113429 0.00000 -1.06456191e+00 1.24769723e+00 5.65579362e-06 1.51801314e+02 1.05876540e+01 1.37662333e+02 -6.22901036e-05 8.26448581e-05 4.21650431e+01 -10.9197 -0.0008 0.0007 0.0023 6.6100 10.2839 108.9343 174.3231 193.7125 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 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 108.9269 174.3214 193.7094 227.3031 373.4938 412.5797 423.2064 468.2234 519.3360 532.8929 546.8589 632.5840 640.0958 763.9059 793.9184 801.1002 815.6922 838.0188 903.0992 943.8500 948.6377 976.0264 990.8267 1028.1182 1063.5128 1124.4523 1160.4691 1197.2239 1225.7761 1239.5270 1340.0893 1367.7417 1387.9408 1422.2218 1440.2873 1489.3815 1543.9333 1590.1576 1615.6414 3125.8120 3129.3318 3132.7084 3153.4638 3167.6779 3172.7545 6.0392 4.2132 11.0947 4.2118 11.1092 4.1218 4.8191 3.1559 7.2282 7.7433 3.8918 3.2318 7.7562 1.2623 5.6714 2.0002 6.5308 2.2035 1.3840 1.4347 6.5017 1.3436 1.3879 2.6694 2.0939 1.7041 1.2496 1.6219 2.0244 1.7699 5.3864 1.9006 2.4031 2.8763 2.5631 3.7943 7.3968 5.7291 7.0934 1.0884 1.0883 1.0911 1.0928 1.0992 1.0978 0.0422 0.0754 0.2453 0.1282 0.9131 0.4134 0.5085 0.4076 1.1486 1.2956 0.6857 0.7620 1.8724 0.4340 2.1062 0.7563 2.5602 0.9117 0.6650 0.7530 3.4473 0.7541 0.8028 1.6625 1.3954 1.2695 0.9915 1.3697 1.7921 1.6022 5.6992 2.0948 2.7275 3.4278 3.1326 4.9590 10.3884 8.5353 10.9092 6.2656 6.2792 6.3091 6.4026 6.4985 6.5111 1.3723 5.8115 0.9329 2.1913 3.0356 0.5592 2.4539 0.2592 0.1003 1.3804 1.9638 0.0075 21.1695 19.1504 7.2891 61.5758 9.5404 56.4228 0.9887 0.1487 46.8144 0.6325 1.8447 0.6235 8.6648 0.9633 3.4538 16.0216 2.1215 4.6959 5.6182 36.9995 5.9637 0.4522 23.8414 31.0349 14.2896 7.9663 2.2518 10.5840 1.9332 15.7077 16.0008 28.3163 8.5036 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.32 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 0.15 0.00 0.00 0.51 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 0.33 0.00 0.00 -0.42 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.22 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 -0.24 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 -0.51 0.00 0.00 -0.51 0.00 0.00 -0.21 0.38 0.17 0.00 -0.27 -0.11 0.00 0.00 -0.08 0.00 -0.07 -0.16 0.00 0.01 -0.09 0.00 -0.04 0.10 0.00 -0.05 -0.15 0.00 0.00 -0.11 0.00 -0.06 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