Gaussian 09 GINC-KIMIK2023 CBGUSER 000298623 EM64L-G09RevD.01 18-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 193.00899999999996 0 1 AuxInfo=1/0/N:11,7,10,8,12,4,5,6,9,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s2s3s5;s6;s7s10;s3s8;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13161.inp" -scrdir="/scratch/" chk=000298623.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 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 3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 12 6 9 9 12 5 6 8 7 9 10 11 13 12 14 11 15 16 17 1.722 1.7257 1.3271 1.3867 1.4237 1.431 1.4284 1.4261 1.441 1.3739 1.3744 1.0922 1.3777 1.0909 1.4229 1.0918 1.0907 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 2 2 3 6 6 11 7 7 10 3 3 8 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 12 12 12 12 6 8 8 7 9 9 4 10 10 11 13 13 12 14 14 3 5 5 11 15 15 10 16 16 8 17 17 117.9614 117.3778 119.0997 123.5224 120.1647 116.0554 123.7799 118.8784 119.019 122.1026 120.2749 119.4018 120.3233 119.4929 119.9677 120.5394 116.8415 118.39 124.7685 119.4798 121.167 119.3532 120.6003 120.8596 118.5402 122.622 114.4934 122.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 13 13 4 4 14 14 6 6 15 15 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 2 5 8 17 7 9 7 9 1 10 1 10 12 14 12 14 11 13 11 13 2 3 2 3 11 15 11 15 10 16 10 16 3 17 3 17 7 16 7 16 179.9996 -0.0023 0.0016 -179.9968 0.0011 -179.9978 -179.9994 0.0017 179.9988 -0.0006 -0.0007 179.9999 -0.0024 179.9985 179.997 -0.0021 -0.0017 179.9982 179.9972 -0.003 179.9987 0.0007 -0.0001 -179.9982 -179.9989 0.0014 0.0005 -179.9992 0.0016 -179.9984 -179.9982 0.0018 0.0008 179.999 179.9999 -0.0019 -0.001 179.999 179.9987 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4095 NPrTT= 20365 LenC2= 3765 LenP2D= 12950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.53D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01664 0.01706 0.01736 0.01879 0.01929 0.01955 0.02012 0.02024 0.02071 0.02106 0.02158 0.02213 0.02259 0.02292 0.13841 0.16000 0.16001 0.16003 0.16063 0.16376 0.22113 0.22542 0.23779 0.24496 0.24969 0.25077 0.25158 0.27660 0.33380 0.34073 0.34574 0.34621 0.34721 0.34741 0.37710 0.38305 0.39595 0.40458 0.41009 0.43214 0.47462 0.48274 0.48554 0.50337 0.57391 RFO step: Lambda=-4.63375204D-06. 1 2 0.00062887 0.00000048 0.00000039 0.00000025 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 3.45120 3.47436 2.49445 2.61570 2.74993 2.70762 2.70868 2.70069 2.72415 2.63189 2.64025 2.06606 2.63305 2.06455 2.69931 2.06712 2.06836 2.06672 2.06095 2.04222 2.07179 2.16917 2.09922 2.01260 2.17137 2.07990 2.06574 2.13754 2.09576 2.07707 2.11035 2.08235 2.09689 2.10394 2.02552 2.06228 2.19538 2.08393 2.09784 2.10141 2.10770 2.10007 2.07542 2.14329 2.01512 2.12478 -3.14159 0.00001 -0.00001 3.14159 -0.00001 3.14158 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00002 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00071 0.00025 -0.00087 0.00044 0.00003 -0.00017 -0.00012 -0.00026 0.00003 -0.00033 -0.00042 0.00005 -0.00042 0.00003 0.00018 -0.00011 -0.00002 -0.00005 0.00015 -0.00016 0.00006 0.00011 0.00000 -0.00019 0.00019 -0.00009 -0.00012 0.00021 0.00012 -0.00007 -0.00005 0.00006 -0.00013 0.00006 0.00026 -0.00038 0.00013 -0.00014 0.00015 -0.00001 -0.00002 -0.00003 0.00005 -0.00021 -0.00008 0.00029 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 0.00117 0.00204 -0.00065 0.00007 0.00037 -0.00054 -0.00010 -0.00022 -0.00038 -0.00027 -0.00007 -0.00007 -0.00006 -0.00006 -0.00010 -0.00011 -0.00005 0.00002 0.00002 -0.00060 0.00015 0.00045 0.00006 -0.00058 0.00052 -0.00030 -0.00057 0.00087 0.00011 -0.00013 0.00002 0.00009 -0.00010 0.00001 -0.00018 -0.00045 0.00063 -0.00045 0.00007 0.00039 0.00001 -0.00016 0.00015 -0.00031 0.00038 -0.00006 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 -0.00258 -0.00014 -0.00111 0.00091 -0.00002 0.00001 -0.00017 -0.00051 0.00035 -0.00038 -0.00074 0.00021 -0.00076 0.00015 0.00057 -0.00025 -0.00001 -0.00018 0.00052 -0.00025 0.00018 0.00007 -0.00006 -0.00038 0.00044 -0.00018 -0.00014 0.00033 0.00042 -0.00028 -0.00015 0.00037 -0.00076 0.00039 0.00124 -0.00125 0.00002 -0.00030 0.00074 -0.00044 -0.00014 -0.00010 0.00024 -0.00071 -0.00096 0.00166 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00141 0.00190 -0.00175 0.00098 0.00035 -0.00053 -0.00026 -0.00072 -0.00003 -0.00065 -0.00081 0.00014 -0.00082 0.00009 0.00047 -0.00037 -0.00006 -0.00017 0.00054 -0.00085 0.00033 0.00052 0.00001 -0.00096 0.00096 -0.00048 -0.00071 0.00119 0.00053 -0.00041 -0.00012 0.00046 -0.00086 0.00040 0.00106 -0.00170 0.00064 -0.00075 0.00081 -0.00006 -0.00013 -0.00026 0.00039 -0.00102 -0.00058 0.00160 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 3.44979 3.47626 2.49270 2.61667 2.75028 2.70709 2.70842 2.69996 2.72413 2.63125 2.63945 2.06619 2.63222 2.06464 2.69978 2.06675 2.06830 2.06655 2.06150 2.04137 2.07213 2.16968 2.09922 2.01164 2.17233 2.07942 2.06503 2.13873 2.09630 2.07666 2.11023 2.08281 2.09603 2.10434 2.02658 2.06058 2.19603 2.08318 2.09865 2.10136 2.10757 2.09981 2.07581 2.14227 2.01454 2.12638 3.14159 0.00000 0.00000 3.14159 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 -3.14159 0.00000 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000874 0.000181 0.002422 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.042293e-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 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 12 6 9 9 12 5 6 8 7 9 10 11 13 12 14 11 15 16 17 1.8263 1.8386 1.32 1.3842 1.4552 1.4328 1.4334 1.4291 1.4416 1.3927 1.3972 1.0933 1.3933 1.0925 1.4284 1.0939 1.0945 1.0937 -DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A25 A26 A27 A28 9 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 2 2 3 6 6 11 7 7 10 3 3 8 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 12 12 12 12 6 8 8 7 9 9 4 10 10 11 13 13 12 14 14 3 5 5 11 15 15 10 16 16 8 17 17 118.0838 117.0108 118.7051 124.2842 120.2762 115.3136 124.4103 119.1698 118.3583 122.472 120.0785 119.0073 120.9142 119.3099 120.1432 120.5469 116.0538 118.1601 125.7861 119.4006 120.1973 120.4021 120.7621 120.3253 118.9127 122.8015 115.4578 121.7407 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 9 9 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 13 13 4 4 14 14 6 6 15 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 9 9 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 2 5 8 17 7 9 7 9 1 10 1 10 12 14 12 14 11 13 11 13 2 3 2 3 11 15 11 15 10 16 10 16 3 17 3 17 7 16 7 180.0004 0.0004 -0.0006 179.9996 -0.0003 179.9993 179.9999 -0.0006 180.0002 0.0002 0.0 180.0001 0.0004 -179.9997 -179.9994 0.0005 0.0002 -179.9996 -179.9993 0.0009 -179.9998 0.0002 -0.0002 179.9997 180.0 -0.0002 0.0 -180.0003 0.0 179.9997 179.9997 -0.0005 0.0002 -180.0 180.0003 0.0001 -0.0001 -179.9998 -179.9998 -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 0 193.00899999999996 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0.00011 -0.51266 0.65797 0.80539 0.15752 0.88835 0.00003 0.21466 0.73204 -0.00060 -0.21406 -0.00014 0.33966 1.20345 2.25474 0.00002 1.23795 -1.54892 0.60552 0.15821 1.13967 -0.00013 0.33511 -0.27489 1.79923 0.00074 -0.24391 0.00007 0.17226 0.12100 -0.78619 0.74264 -1.20769 0.38183 -0.88718 1.24585 -0.69334 0.94606 0.34009 0.94910 -1.08506 -0.17357 -2.04341 0.23186 2.27655 0.75198 2.02521 -0.84121 -2.09233 0.00001 -0.00001 0.00152 0.02397 0.06754 0.07683 -0.15611 -0.07190 -0.09672 -0.07221 -0.04789 0.06381 -0.04477 -0.02696 0.09821 0.02406 0.01836 -0.09349 -0.03373 -0.01578 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22404 0.97445 1.00961 1.08886 0.92501 1.79480 1.79197 1.80221 0.22741 0.22758 0.22746 0.82854 0.79291 0.91559 0.76032 0.70271 0.95347 0.74383 1.22402 0.97467 1.00931 1.09484 0.90202 1.79474 1.79243 1.80153 0.22734 0.22748 0.22747 0.82848 0.79883 0.90724 0.76000 0.69944 0.94400 1.15972 0.83035 0.88654 0.72999 1.16707 0.92866 0.83956 0.26278 -0.14990 0.27628 1.17432 0.81382 0.75724 0.38776 0.90780 0.93180 0.78435 -0.29548 -0.16920 0.20153 1.17430 0.81379 0.75276 0.43178 0.89907 0.93216 0.79723 -0.22907 -0.15020 0.21037 1.17434 0.81382 0.74680 0.67372 0.88570 0.87773 0.84139 0.00464 0.06359 0.25882 1.17434 0.81400 0.75332 0.54319 0.94516 0.92884 0.75666 0.10645 0.11025 0.23007 1.17432 0.81401 0.75236 0.52417 0.94228 0.93064 0.76633 0.06446 0.07561 0.24016 1.17433 0.81393 0.75216 0.66089 0.88844 0.86903 0.82108 0.16686 0.07308 0.24223 1.17436 0.81405 0.75465 0.51272 0.95469 0.90836 0.76407 0.17042 -0.03235 0.21862 1.17438 0.81412 0.75712 0.51847 0.92911 0.93924 0.75299 -0.03185 0.12655 0.23540 1.17441 0.81416 0.76688 0.50225 0.91250 0.91370 0.76183 0.14837 0.14420 0.22206 0.51128 0.23082 0.51043 0.23360 0.51242 0.22650 0.51613 0.24143 0.51384 0.23325 2.8845 -0.8716 0.0001 3.0133 -89.4216 -71.8921 -85.0341 -3.8416 -0.0003 0.0001 -7.3057 10.2239 -2.9182 -3.8416 -0.0003 0.0001 41.1111 1.7173 0.0045 1.1359 -16.4217 0.0027 -3.3523 1.1402 0.0019 -0.0001 -2272.1553 -1031.3964 -91.7950 -187.7366 -0.0106 -202.9313 0.0022 -0.0076 0.0025 -527.2151 -393.3137 -224.7452 0.0018 -0.0031 -52.7842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.00899999999996 AuxInfo=1/0/N:11,7,10,8,12,4,5,6,9,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s2s3s5;s6;s7s10;s3s8;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.946682 0.000000 5.454728 2.693430 0.000000 2.817638 4.149195 2.846189 0.000000 4.154760 2.821348 2.458854 1.455200 0.000000 1.826295 5.283437 4.277481 1.432811 2.462603 0.000000 4.652776 3.148035 3.766798 2.501416 1.429142 2.826767 0.000000 3.157142 4.598355 2.438632 1.433373 2.485122 2.534019 3.796150 0.000000 5.262341 1.838554 1.320007 2.447363 1.441560 3.750407 2.539495 2.760403 0.000000 2.773331 5.460386 5.123631 2.476977 2.844039 1.392739 2.456410 3.807145 4.283096 0.000000 4.111147 4.543139 4.907518 2.863443 2.448670 2.435844 1.397162 4.295888 3.797269 1.428414 0.000000 4.549574 3.997161 1.384167 2.439540 2.815067 3.780981 4.244194 1.393348 2.319183 4.915373 5.093850 0.000000 5.746085 2.681714 4.102142 3.485538 2.180172 3.920057 1.093310 4.663344 2.783738 3.452857 2.171852 4.866060 0.000000 2.720266 5.689535 3.421981 2.195653 3.481496 2.799320 4.690127 1.092512 3.852234 4.185680 4.959661 2.163873 5.632012 0.000000 2.887241 6.520727 6.191825 3.463621 3.937906 2.160747 3.445073 4.692313 5.376769 1.093871 2.195080 5.893152 4.355769 4.891512 0.000000 4.952663 5.144580 5.885401 3.957800 3.444805 3.419325 2.166635 5.390402 4.699410 2.179481 1.094530 6.162820 2.511501 6.037255 2.511206 0.000000 5.183818 4.791448 2.100815 3.447202 3.907104 4.701201 5.335955 2.177346 3.280299 5.916450 6.174059 1.093661 5.928628 2.523982 6.850247 7.248517 0.000000 1.3679334 0.4859395 0.3585644 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= 142 142 142 142 142 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= 4095 NPrTT= 20365 LenC2= 3757 LenP2D= 12858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.77D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1319.91110781501 -1319.91890120718 -0.007793392169 -1320.08313659573 -0.164235388552 -1320.08357481468 -0.000438218956 -1320.11209724783 -0.028522433150 -1320.11415974801 -0.002062500179 -1320.11427540016 -0.000115652146 -1320.11429367795 -0.000018277794 -1320.11429575965 -0.000002081695 -1320.11425630262 0.000039457032 -1320.11425628915 0.000000013464 -1320.11425623595 0.000000053200 -1320.11425644822 -0.000000212271 -1320.11425645944 -0.000000011214 -1320.11425645981 -0.000000000375 -1320.11425645985 -0.000000000033 -1320.11425645984 0.000000000005 -1320.11425645984 -0.000000000002 -1320.11425646 18 1.316149574601e+03 -4.724617568911e+03 1.284010041045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13484081e+00 -3.42898223e-01 5.36807239e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.031489078 0.035480189 -0.000000231 -0.030997975 -0.033140138 -0.000000345 -0.000504848 0.003356479 0.000002053 0.006976025 0.007637685 -0.000000735 -0.009116931 -0.008849599 0.000000660 -0.023907502 -0.013164697 0.000001491 -0.016510374 -0.003095413 0.000000163 0.010275419 0.004004121 -0.000001165 0.023378954 0.028959017 -0.000001727 0.005591262 -0.015145393 -0.000000438 0.014825179 -0.004858594 0.000001028 -0.015060228 0.000156288 0.000002200 -0.001132143 -0.000101561 -0.000001387 0.000471031 0.001102329 -0.000000158 0.001733189 0.001445238 -0.000000910 0.000294764 -0.002699411 0.000000936 0.002195101 -0.001086539 -0.000001436 0.035480189 0.012426599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1320.12445791248 -1320.12455667538 -0.000098762899 -1320.12453848155 0.000018193825 -1320.12456542521 -0.000026943662 -1320.12456613514 -0.000000709924 -1320.12456627505 -0.000000139911 -1320.12456629544 -0.000000020391 -1320.12456629638 -0.000000000937 -1320.12456629669 -0.000000000317 -1320.12456629669 0.000000000000 -1320.12456629670 -0.000000000011 -1320.12456630 11 1.315553253129e+03 -4.694340034889e+03 1.269232812397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.724253 -100.709658 -14.027399 -10.011961 -9.992727 -9.964086 -9.961083 -9.960578 -9.946158 -9.942014 -9.938484 -9.937312 -9.203198 -9.188634 -7.028966 -7.015236 -7.014876 -7.014229 -7.001088 -7.000163 -0.906712 -0.835017 -0.790782 -0.778861 -0.742558 -0.708582 -0.684204 -0.609462 -0.606578 -0.556608 -0.500267 -0.496004 -0.473100 -0.438969 -0.419659 -0.411497 -0.408007 -0.404960 -0.379029 -0.361175 -0.359433 -0.336578 -0.316113 -0.301398 -0.290050 -0.276349 -0.272381 -0.258050 -0.234914 -0.225774 -0.108541 -0.084097 -0.043379 -0.037193 -0.016283 0.009685 0.094973 0.101329 0.103221 0.123635 0.130806 0.137548 0.145675 0.181638 0.188579 0.205236 0.215416 0.232433 0.236148 0.236270 0.264719 0.271574 0.289404 0.300127 0.322184 0.328590 0.329721 0.342291 0.344739 0.347725 0.350120 0.368345 0.384276 0.394771 0.398762 0.403261 0.404714 0.412759 0.434142 0.467083 0.471748 0.490016 0.516688 0.531249 0.542560 0.571320 0.598695 0.614584 0.634578 0.648193 0.664917 0.671866 0.683478 0.689241 0.698881 0.701202 0.748208 0.774942 0.830728 0.858001 0.892255 0.902724 0.936879 0.951777 0.975252 1.011693 1.017099 1.118834 1.123901 1.150136 1.159759 1.190699 1.233816 1.336846 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97478 1.00997 1.09021 0.92878 1.79365 1.79131 1.80242 0.22794 0.22812 0.22775 0.80832 0.77834 0.91456 0.78238 0.74095 0.97222 0.74385 1.22399 0.97497 1.00974 1.09397 0.91142 1.79356 1.79189 1.80173 0.22798 0.22810 0.22784 0.80657 0.78490 0.90528 0.78636 0.74392 0.96756 1.15970 0.83038 0.88586 0.72572 1.16576 0.93319 0.84325 0.25399 -0.15664 0.27731 1.17436 0.81385 0.75725 0.40885 0.90042 0.92437 0.78135 -0.31390 -0.17425 0.20741 1.17433 0.81382 0.75278 0.44764 0.89003 0.92522 0.79613 -0.25661 -0.15067 0.21561 1.17448 0.81383 0.74234 0.72299 0.85792 0.84556 0.83135 -0.01550 0.07252 0.25616 1.17438 0.81401 0.75438 0.55967 0.93879 0.92701 0.74758 0.11598 0.11226 0.22784 1.17435 0.81402 0.75323 0.53762 0.93653 0.92820 0.76001 0.07472 0.07556 0.23837 1.17443 0.81396 0.74542 0.70698 0.86076 0.85160 0.80993 0.15414 0.09135 0.23463 1.17439 0.81407 0.75650 0.52458 0.95569 0.89940 0.75689 0.16581 -0.03348 0.22209 1.17441 0.81414 0.75729 0.52904 0.91933 0.93588 0.75013 -0.02709 0.12490 0.23912 1.17442 0.81418 0.76759 0.50213 0.90682 0.91380 0.76197 0.14431 0.14406 0.22351 0.50939 0.22643 0.50888 0.22994 0.51037 0.22670 0.51360 0.24414 0.51456 0.23104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C C C H H H H H -0.039561 -0.023631 0.081481 0.520281 0.391715 -0.301653 -0.371885 -0.292596 -0.443192 -0.235937 -0.217152 -0.352798 0.264176 0.261174 0.262923 0.242253 0.254400 0.00000 1.16934500e+00 -2.91112858e-01 -2.55613984e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9722 -0.7399 0.0000 3.0629 -91.0963 -71.7424 -85.5190 -5.6825 0.0000 -0.0001 -8.3104 11.0435 -2.7331 -5.6825 0.0000 -0.0001 42.6223 2.0772 0.0011 1.5948 -15.1059 0.0006 -3.5051 1.2558 0.0002 -0.0001 -2386.2933 -1066.1145 -92.6834 -227.8416 -0.0055 -233.9727 -0.0002 -0.0059 0.0011 -553.1749 -412.5064 -232.5880 -0.0003 -0.0012 -62.5251 0 -1320.1245663 7.922E-9 3.835E-4 -6.1785863,8.2105853,-2.0319989,-4.2247881,0.0000253,-0.0000781 C01 [X(C9H5Cl2N1)] 1.169345 -0.2911129 -0.0000026 @ -0.000455423 -0.000540240 -0.000000060 -0.000029138 -0.000309487 0.000000075 0.000238046 -0.001172674 -0.000000632 0.000149360 0.000435388 0.000000292 0.000012418 -0.000737509 0.000000387 0.000142352 -0.000025424 -0.000000336 0.000500109 0.000318361 -0.000000347 -0.000568824 -0.000251085 0.000000013 -0.000363928 0.001400099 -0.000000157 0.000366844 0.000574652 -0.000000169 -0.000515011 -0.000130610 0.000000210 0.000780169 0.000665997 0.000000387 -0.000041910 -0.000027518 0.000000334 0.000092860 -0.000029567 0.000000000 -0.000125745 -0.000059489 0.000000213 -0.000044804 0.000007666 -0.000000253 -0.000137375 -0.000118560 0.000000045 193.00899999999996 AuxInfo=1/0/N:11,7,10,8,12,4,5,6,9,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s2s3s5;s6;s7s10;s3s8;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298623 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.00899999999996 0 1 AuxInfo=1/0/N:11,7,10,8,12,4,5,6,9,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s2s3s5;s6;s7s10;s3s8;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13499.inp" -scrdir="/scratch/" chk=000298623-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 000298623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 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 3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001390 0.000390 0.003174 0.001059 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.157154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.4293685050 146 332 146 50 50 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 0 193.00899999999996 AuxInfo=1/0/N:11,7,10,8,12,4,5,6,9,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s2s3s5;s6;s7s10;s3s8;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.946683 0.000000 5.454728 2.693430 0.000000 2.817639 4.149195 2.846188 0.000000 4.154760 2.821349 2.458854 1.455199 0.000000 1.826295 5.283437 4.277481 1.432811 2.462603 0.000000 4.652777 3.148036 3.766799 2.501416 1.429143 2.826768 0.000000 3.157142 4.598356 2.438633 1.433373 2.485122 2.534019 3.796150 0.000000 5.262342 1.838554 1.320007 2.447363 1.441561 3.750407 2.539495 2.760404 0.000000 2.773331 5.460387 5.123631 2.476977 2.844040 1.392738 2.456411 3.807145 4.283097 0.000000 4.111147 4.543140 4.907518 2.863443 2.448670 2.435843 1.397162 4.295888 3.797269 1.428414 0.000000 4.549574 3.997161 1.384167 2.439540 2.815067 3.780981 4.244194 1.393348 2.319183 4.915373 5.093850 0.000000 5.746086 2.681715 4.102142 3.485537 2.180172 3.920057 1.093310 4.663345 2.783738 3.452857 2.171852 4.866060 0.000000 2.720266 5.689535 3.421981 2.195654 3.481496 2.799320 4.690128 1.092512 3.852235 4.185680 4.959661 2.163874 5.632013 0.000000 2.887241 6.520727 6.191826 3.463621 3.937907 2.160747 3.445074 4.692313 5.376770 1.093871 2.195080 5.893152 4.355769 4.891512 0.000000 4.952664 5.144579 5.885401 3.957799 3.444805 3.419325 2.166634 5.390401 4.699410 2.179482 1.094531 6.162820 2.511501 6.037255 2.511207 0.000000 5.183818 4.791449 2.100816 3.447203 3.907104 4.701201 5.335956 2.177347 3.280300 5.916450 6.174059 1.093662 5.928629 2.523982 6.850248 7.248517 0.000000 C9H5Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.00899999999996 AuxInfo=1/0/N:11,7,10,8,12,4,5,6,9,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s2s3s5;s6;s7s10;s3s8;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.3679336 0.4859394 0.3585644 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= 4095 NPrTT= 20365 LenC2= 3757 LenP2D= 12858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.77D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1319.94683955677 -1319.92640115283 0.020438403941 -1320.08206163284 -0.155660480015 -1320.07879134085 0.003270291993 -1320.12216275082 -0.043371409974 -1320.12418368009 -0.002020929264 -1320.12441160938 -0.000227929296 -1320.12443854275 -0.000026933370 -1320.12444302888 -0.000004486124 -1320.12454860464 -0.000105575759 -1320.12454839706 0.000000207576 -1320.12454866238 -0.000000265322 -1320.12454896429 -0.000000301905 -1320.12454898541 -0.000000021126 -1320.12454898666 -0.000000001244 -1320.12454898674 -0.000000000084 -1320.12454898675 -0.000000000007 -1320.12454898674 0.000000000003 -1320.12454899 18 1.315553436362e+03 -4.694340422637e+03 1.269233068783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176080. 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= 10731 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= 8.89D-15 1.85D-09 XBig12= 4.39D+02 1.32D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 1.04D+02 2.14D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 1.07D+00 2.30D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 2.17D-03 8.28D-03. 47 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 6.28D-07 8.84D-05. 13 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 4.16D-11 8.38D-07. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 5.87D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 266 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.855 -1.084 149.642 -0.001 -0.001 44.678 349.570 -6.411 343.857 -0.001 -0.001 64.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582.500S 2018-04-18T23:11:32.000+02:00 -100.72425 -100.70965 -14.02740 -10.01195 -9.99272 -9.96407 -9.96107 -9.96058 -9.94616 -9.94202 -9.93848 -9.93731 -9.20319 -9.18863 -7.02896 -7.01523 -7.01487 -7.01422 -7.00108 -7.00015 -0.90671 -0.83502 -0.79078 -0.77886 -0.74256 -0.70858 -0.68420 -0.60946 -0.60658 -0.55660 -0.50026 -0.49600 -0.47310 -0.43897 -0.41966 -0.41150 -0.40801 -0.40496 -0.37903 -0.36117 -0.35943 -0.33658 -0.31611 -0.30140 -0.29005 -0.27635 -0.27238 -0.25805 -0.23491 -0.22577 -0.10854 -0.08409 -0.04338 -0.03719 -0.01628 0.00968 0.09498 0.10133 0.10323 0.12364 0.13080 0.13754 0.14568 0.18165 0.18859 0.20525 0.21544 0.23244 0.23623 0.23628 0.26472 0.27161 0.28944 0.30014 0.32219 0.32859 0.32971 0.34228 0.34475 0.34772 0.35013 0.36833 0.38427 0.39475 0.39875 0.40325 0.40470 0.41273 0.43415 0.46708 0.47175 0.49001 0.51671 0.53122 0.54252 0.57131 0.59870 0.61457 0.63458 0.64819 0.66494 0.67187 0.68348 0.68924 0.69888 0.70120 0.74822 0.77494 0.83073 0.85800 0.89231 0.90271 0.93688 0.95178 0.97526 1.01173 1.01710 1.11885 1.12392 1.15012 1.15983 1.19068 1.23383 1.33685 1.40907 1.45724 5.85875 5.87325 5.89253 5.90785 5.91007 5.92797 8.80145 8.84749 22.22441 22.45568 22.51228 22.54364 22.58465 22.63756 22.66474 22.68677 22.74492 31.50409 217.70511 217.75327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C C C H H H H H -0.039616 -0.023634 0.081509 0.520510 0.392007 -0.301607 -0.372093 -0.292799 -0.443296 -0.235955 -0.217233 -0.352841 0.264217 0.261218 0.262911 0.242279 0.254423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N C C C C C C C C C -0.039616 -0.023634 0.081509 0.520510 0.392007 -0.301607 -0.107875 -0.031582 -0.443296 0.026956 0.025046 -0.098418 0.00000 1.00495200e+00 6.64884436e-01 2.71388671e-06 1.67855124e+02 -1.08410087e+00 1.49642009e+02 -5.36467156e-04 -5.76852703e-04 4.46782870e+01 -7.4400 -6.9908 0.0015 0.0028 0.0034 6.5861 64.4247 171.0608 175.8677 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 64.4182 171.0582 175.8676 179.7699 229.5261 252.8967 352.6360 390.6280 459.4946 474.4419 476.6970 492.7173 552.7108 575.0990 655.7895 725.5995 754.2991 766.3529 814.4029 825.2446 853.4037 921.0831 969.5959 976.7775 988.5599 1047.0111 1074.7753 1157.2778 1191.1083 1205.6500 1235.4148 1315.3927 1358.3201 1386.9057 1399.1580 1434.9611 1474.6980 1549.9363 1561.4134 1618.7018 3150.4335 3160.3572 3169.2497 3181.3140 3186.4614 11.6446 6.0487 4.6855 13.1760 14.2852 4.4551 10.3940 12.3578 3.6154 5.1790 5.5576 8.7584 8.0700 3.5297 5.6370 8.7053 1.9952 6.7319 2.0339 5.3288 1.3856 1.3945 1.3868 9.0486 1.3397 2.7849 1.9958 1.6305 1.7986 1.5574 2.0863 2.3157 3.3365 4.7386 2.9187 2.3993 3.6995 8.0210 6.0733 7.5824 1.0874 1.0887 1.0927 1.0989 1.0979 0.0285 0.1043 0.0854 0.2509 0.4434 0.1679 0.7615 1.1110 0.4498 0.6869 0.7441 1.2528 1.4525 0.6878 1.4283 2.7004 0.6688 2.3294 0.7948 2.1382 0.5946 0.6970 0.7682 5.0865 0.7714 1.7987 1.3584 1.2866 1.5034 1.3338 1.8761 2.3608 3.6270 5.3702 3.3665 2.9108 4.7402 11.3529 8.7239 11.7055 6.3590 6.4064 6.4664 6.5530 6.5679 1.2589 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