Gaussian 09 GINC-KIMIK2131 CBGUSER 000069140 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:8,9,5,7,10,11,3,6,4,1,2/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;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6846.inp" -scrdir="/scratch/" chk=000069140.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 000069140 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 7 7 8 8 9 10 10 11 6 4 11 4 5 6 7 8 12 10 9 13 9 14 15 11 16 17 1.7332 1.3466 1.3526 1.4106 1.4053 1.4014 1.3921 1.3919 1.0864 1.3875 1.3971 1.0886 1.3894 1.0858 1.0861 1.3802 1.0847 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 1 1 3 4 4 9 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 3 10 10 9 13 13 9 14 14 8 15 15 11 16 16 10 17 17 118.2255 120.3306 118.0881 121.5813 121.8397 120.0935 118.0669 120.3953 122.2297 117.375 123.2678 116.5312 120.201 121.6132 119.8008 118.586 119.5786 120.2192 120.2023 120.0155 119.9094 120.0751 117.5332 122.2487 120.2181 124.1125 115.0565 120.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 4 13 13 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 1 10 1 10 9 13 9 13 9 14 9 14 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 17 0.0097 179.9951 -0.0098 -179.999 179.9901 0.0045 -0.0051 -179.9907 0.0001 -179.9987 179.9951 -0.0036 -179.983 0.0 0.0218 -179.9951 180.0 0.0157 -0.0141 -179.9984 0.0048 179.9953 -179.9965 -0.0059 179.9842 -0.0111 0.0 -179.9953 0.0193 179.9989 -179.9963 -0.0167 -0.0142 -179.9938 179.9953 0.0157 0.005 179.9935 -179.9996 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3227 LenP2D= 11608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.38D-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) 0.02039 0.02048 0.02103 0.02122 0.02149 0.02155 0.02164 0.02181 0.02194 0.02214 0.02249 0.02297 0.02339 0.02343 0.12964 0.16000 0.16000 0.16004 0.16019 0.16204 0.19566 0.22018 0.22647 0.22942 0.24541 0.24857 0.25074 0.28052 0.34982 0.35237 0.35270 0.35321 0.35407 0.35498 0.39123 0.41969 0.43760 0.44826 0.45622 0.45941 0.46948 0.47270 0.49499 0.52545 0.54228 RFO step: Lambda=-4.38061012D-06. 1 2 0.00050423 0.00000044 0.00000037 0.00000026 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 3.44495 2.62692 2.54214 2.75480 2.70421 2.70818 2.70637 2.63895 2.06872 2.62867 2.63819 2.06774 2.70534 2.06991 2.07008 2.70846 2.06515 2.07158 2.05004 2.08181 2.02081 2.18057 2.15073 2.05923 2.07323 2.10021 2.07459 2.10839 2.08995 2.07641 2.11682 2.10624 2.04504 2.13191 2.10452 2.09169 2.08698 2.10036 2.09513 2.08769 2.06023 2.12134 2.10161 2.16775 2.03380 2.08164 0.00003 -3.14158 -0.00004 3.14158 -3.14159 0.00001 0.00000 -3.14158 0.00000 3.14159 3.14159 -0.00001 -3.14159 -0.00002 0.00000 3.14157 3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 3.14158 -0.00001 0.00001 -3.14158 0.00001 -3.14157 -3.14158 0.00002 -0.00001 3.14158 3.14158 -0.00002 0.00002 3.14159 -3.14158 -0.00001 0.00063 -0.00015 -0.00031 -0.00068 -0.00019 -0.00046 -0.00047 0.00006 -0.00008 -0.00021 0.00015 -0.00005 -0.00035 -0.00006 -0.00009 0.00015 -0.00015 -0.00005 0.00017 0.00009 0.00013 -0.00021 -0.00014 -0.00002 0.00016 -0.00011 0.00025 -0.00014 0.00011 -0.00034 0.00023 -0.00006 0.00014 -0.00008 -0.00001 0.00003 -0.00002 -0.00006 0.00009 -0.00003 -0.00033 0.00034 -0.00001 -0.00006 -0.00001 0.00008 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 0.00206 0.00045 -0.00049 -0.00048 -0.00014 -0.00019 0.00002 -0.00033 -0.00004 -0.00079 -0.00027 -0.00002 -0.00001 -0.00008 -0.00007 0.00052 -0.00018 -0.00003 0.00002 -0.00017 -0.00053 0.00070 0.00009 -0.00039 0.00030 0.00001 -0.00071 0.00070 -0.00089 -0.00009 0.00097 -0.00017 -0.00073 0.00091 0.00014 0.00024 -0.00038 -0.00011 0.00053 -0.00043 -0.00061 0.00062 -0.00001 0.00006 0.00054 -0.00060 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00114 -0.00048 -0.00028 -0.00136 -0.00030 -0.00091 -0.00100 0.00037 -0.00017 0.00003 0.00053 -0.00012 -0.00060 -0.00008 -0.00018 0.00024 -0.00028 -0.00010 0.00068 0.00037 0.00062 -0.00099 -0.00073 0.00031 0.00041 -0.00051 0.00185 -0.00134 0.00085 -0.00130 0.00045 -0.00028 0.00122 -0.00094 0.00007 -0.00005 -0.00003 -0.00007 0.00015 -0.00008 -0.00094 0.00142 -0.00048 -0.00008 -0.00053 0.00061 -0.00004 -0.00002 0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00319 -0.00003 -0.00077 -0.00184 -0.00044 -0.00109 -0.00098 0.00004 -0.00021 -0.00076 0.00026 -0.00014 -0.00061 -0.00016 -0.00025 0.00076 -0.00046 -0.00013 0.00069 0.00020 0.00009 -0.00030 -0.00064 -0.00007 0.00071 -0.00050 0.00114 -0.00064 -0.00004 -0.00139 0.00142 -0.00046 0.00049 -0.00004 0.00022 0.00019 -0.00041 -0.00018 0.00068 -0.00050 -0.00154 0.00204 -0.00050 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 3.44814 2.62690 2.54137 2.75296 2.70376 2.70709 2.70539 2.63899 2.06851 2.62791 2.63845 2.06760 2.70473 2.06975 2.06983 2.70922 2.06469 2.07145 2.05073 2.08201 2.02090 2.18027 2.15009 2.05916 2.07394 2.09971 2.07572 2.10775 2.08992 2.07503 2.11824 2.10578 2.04553 2.13187 2.10474 2.09188 2.08657 2.10018 2.09581 2.08719 2.05869 2.12338 2.10112 2.16772 2.03381 2.08165 -0.00001 3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00002 -3.14159 3.14159 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00001 0.00000 3.14159 -3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000683 0.000168 0.001783 0.000504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.148097e-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 7 7 8 8 9 10 10 11 6 4 11 4 5 6 7 8 12 10 9 13 9 14 15 11 16 17 1.823 1.3901 1.3452 1.4578 1.431 1.4331 1.4321 1.3965 1.0947 1.391 1.3961 1.0942 1.4316 1.0954 1.0954 1.4333 1.0928 1.0962 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 4 4 4 5 2 2 3 3 3 8 1 1 3 4 4 9 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 3 10 10 9 13 13 9 14 14 8 15 15 11 16 16 10 17 17 117.4584 119.2787 115.7839 124.9374 123.2275 117.9853 118.7872 120.3333 118.865 120.8017 119.7455 118.9696 121.2849 120.6786 117.172 122.1494 120.5803 119.8448 119.5749 120.3419 120.042 119.6161 118.0424 121.544 120.4136 124.2029 116.528 119.2691 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 1 1 3 3 4 4 13 13 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 1 10 1 10 9 13 9 13 9 14 9 14 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 0.0015 180.0009 -0.0021 -180.0007 -179.9999 0.0006 0.0002 180.0007 -0.0002 179.9997 -180.0004 -0.0004 180.0001 -0.0013 0.0002 -180.0012 179.9997 -0.0002 -0.0008 -180.0007 0.0001 -179.9997 -179.9999 0.0003 -180.0005 -0.0005 0.0009 180.0009 0.0007 -179.999 180.0005 0.0009 -0.0003 179.9994 -180.0005 -0.0009 0.001 -180.0004 180.0009 -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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-0.00002 -0.04802 0.00001 0.00000 0.00008 -0.14568 -0.00004 0.00002 -0.00003 -0.08907 -0.00009 -0.28635 0.61303 -0.25534 -0.00019 -0.48329 -0.41187 -0.26240 0.41954 0.44183 -0.90751 0.66767 0.23480 -0.29222 0.00021 1.01087 0.00001 0.53549 -0.00111 -0.64531 -1.46733 -0.00384 -0.28212 0.00153 1.07026 -0.59693 -0.30014 -1.41944 0.00013 -0.15845 -0.00132 -0.49264 -0.12607 -0.40882 -0.00231 1.99206 -0.00151 1.18789 -1.28824 -0.88142 1.51731 -1.23415 -1.64958 0.33744 -0.03396 -1.29232 0.42303 0.00042 -0.66320 -0.80005 -0.88959 -0.30881 -1.22740 -0.39712 0.73107 -0.17364 -0.61527 0.47945 -0.92329 -0.69446 -1.33579 -0.82069 -1.20105 2.83059 1.24426 -0.32401 2.14743 1.62421 -1.47118 -0.00006 0.06775 0.07390 -0.15267 -0.09208 0.05175 -0.10100 0.01047 0.00940 -0.03017 0.02551 0.01652 0.03598 -0.08043 -0.03401 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 1.22403 0.97459 1.00946 1.09091 0.92076 1.80045 1.78629 1.80194 0.22701 0.22805 0.22747 0.89970 0.72045 0.91213 0.88517 0.59083 0.94971 1.15971 0.83032 0.88666 0.74172 0.95613 1.15587 0.83049 -0.08618 0.26033 0.27785 1.17423 0.81375 0.75922 0.34108 0.92139 0.94139 0.80412 -0.19583 -0.18229 0.19950 1.17427 0.81377 0.77189 0.30797 0.94271 0.89981 0.79677 -0.03573 0.13878 0.20981 1.17433 0.81400 0.75220 0.54177 0.92734 0.94894 0.75911 0.04657 0.15652 0.23931 1.17438 0.81382 0.75258 0.64847 0.96207 0.81694 0.81528 0.01693 -0.02564 0.25354 1.17436 0.81400 0.75734 0.52403 0.92366 0.95696 0.74965 0.03818 0.14580 0.22154 1.17437 0.81409 0.75673 0.52229 0.93977 0.93942 0.75011 0.06050 0.05675 0.23604 1.17439 0.81411 0.75808 0.51712 0.95212 0.92478 0.74704 0.13945 -0.04499 0.23907 1.17430 0.81403 0.75371 0.48321 0.95326 0.92065 0.78262 0.13921 -0.07826 0.22682 1.17438 0.81412 0.77075 0.47659 0.89604 0.95841 0.75219 0.15030 0.16649 0.21784 0.51615 0.22880 0.51459 0.22070 0.51979 0.23956 0.51940 0.23960 0.51362 0.22687 0.52061 0.22602 -0.4545 -1.1571 0.0002 1.2432 -57.5811 -71.8768 -73.3002 3.4093 0.0001 -0.0002 10.0049 -4.2907 -5.7142 3.4093 0.0001 -0.0002 -44.0850 29.9365 0.0030 -20.2153 26.5985 0.0025 -10.0537 16.0867 0.0016 0.0016 -1246.7531 -972.9623 -79.4079 115.8050 0.0075 99.3521 -0.0075 0.0078 -0.0083 -358.6718 -270.6135 -184.1274 -0.0011 0.0022 26.5101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/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;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.668399 0.000000 2.823029 2.505670 0.000000 4.149024 1.390107 1.457778 0.000000 3.183559 3.786244 1.431004 2.492654 0.000000 1.822987 2.845739 1.433106 2.448750 2.539775 0.000000 5.310373 2.419057 2.487352 1.432150 2.847294 3.762630 0.000000 4.578883 4.239106 2.452830 2.849973 1.396474 3.795883 2.453109 0.000000 5.483025 3.703806 2.847497 2.457705 2.456379 4.277596 1.396069 1.431605 0.000000 2.777533 2.455918 2.461541 2.792310 3.798539 1.391032 4.224429 4.912398 5.085940 0.000000 4.107118 1.345241 2.809332 2.338082 4.237447 2.421522 3.638554 5.034566 4.795005 1.433255 0.000000 2.734427 4.678408 2.181438 3.480783 1.094718 2.788577 3.942002 2.171219 3.454307 4.170345 4.903803 0.000000 6.266747 2.596597 3.464733 2.163231 3.941125 4.610737 1.094203 3.460078 2.184498 4.818822 3.936746 5.035767 0.000000 5.182724 5.334073 3.445781 3.945239 2.161569 4.694858 3.438539 1.095352 2.190252 5.899771 6.110926 2.502167 4.361905 0.000000 6.544651 4.581052 3.942837 3.450946 3.441346 5.372986 2.163388 2.190772 1.095440 6.152398 5.762568 4.351390 2.526836 2.513578 0.000000 2.922040 3.427167 3.460675 3.884202 4.706245 2.172511 5.316103 5.907006 6.163248 1.092831 2.198715 4.905613 5.882643 6.850660 7.235990 0.000000 4.966473 2.080556 3.905548 3.321601 5.333196 3.413347 4.498185 6.095062 5.748163 2.189130 1.096236 5.988952 4.592402 7.179193 6.657708 2.522488 0.000000 1.4965641 0.8841609 0.5557985 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= 3218 LenP2D= 11501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.76D-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 -860.551364171306 -860.555982150339 -0.004617979033 -860.647651196929 -0.091669046591 -860.423839099921 0.223812097008 -860.713169448120 -0.289330348199 -860.728664771251 -0.015495323131 -860.729757999213 -0.001093227962 -860.729808363618 -0.000050364405 -860.729813438882 -0.000005075264 -860.729814212698 -0.000000773817 -860.729728333443 0.000085879255 -860.729728423280 -0.000000089837 -860.729728316724 0.000000106556 -860.729728451261 -0.000000134538 -860.729728454181 -0.000000002920 -860.729728454305 -0.000000000124 -860.729728454330 -0.000000000025 -860.729728454326 0.000000000004 -860.729728454 18 8.582765458425e+02 -3.276403127970e+03 9.314159130143e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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. -1.78823280e-01 -4.55257774e-01 6.47428434e-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 0.008944403 -0.038444331 0.000003814 0.023056984 0.031754887 -0.000017425 0.001140970 -0.031947184 0.000004858 0.001419795 -0.000764836 0.000029573 -0.019376892 -0.015227589 0.000000879 0.016843826 0.024204109 -0.000017202 -0.037337220 0.010681243 -0.000033117 0.007360651 -0.023160138 -0.000018297 -0.004702191 0.027239980 0.000031076 0.011574894 -0.021641605 -0.000003851 -0.020273753 0.036173237 0.000019725 0.006963329 -0.003771432 0.000000645 0.003265782 0.005143587 0.000005544 -0.003762901 -0.005225714 0.000004479 -0.005745856 0.002533996 -0.000007561 0.004960274 -0.002727505 0.000001009 0.005667905 0.005179295 -0.000004147 0.038444331 0.014723493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.744266492751 -860.744332468045 -0.000065975294 -860.744324110193 0.000008357852 -860.744337621792 -0.000013511599 -860.744337817416 -0.000000195624 -860.744337922893 -0.000000105477 -860.744337933400 -0.000000010507 -860.744337934077 -0.000000000678 -860.744337934155 -0.000000000078 -860.744337934175 -0.000000000020 -860.744337934181 -0.000000000006 -860.744337934 11 8.574255944854e+02 -3.248453231695e+03 9.179813833099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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 -100.719467 -14.010207 -9.989373 -9.958506 -9.953144 -9.945331 -9.934635 -9.925417 -9.924958 -9.924644 -9.919240 -9.198476 -7.024133 -7.010675 -7.010089 -0.881156 -0.812504 -0.783377 -0.725594 -0.698981 -0.686328 -0.594454 -0.588261 -0.546553 -0.487687 -0.484616 -0.464523 -0.424182 -0.403510 -0.399973 -0.388084 -0.385116 -0.378406 -0.331071 -0.327746 -0.324611 -0.317376 -0.283923 -0.265019 -0.245674 -0.221167 -0.216831 -0.098453 -0.065147 -0.030891 -0.029356 0.024181 0.096968 0.113193 0.117477 0.124239 0.131830 0.138921 0.147681 0.162960 0.186359 0.203418 0.213951 0.227701 0.234628 0.248703 0.257145 0.280779 0.288030 0.308842 0.319326 0.321920 0.336036 0.340686 0.342606 0.345519 0.358298 0.364923 0.377175 0.387413 0.395020 0.403023 0.404172 0.421897 0.439503 0.449581 0.451541 0.503854 0.506181 0.526438 0.562390 0.576297 0.604502 0.610736 0.630715 0.651969 0.654122 0.671756 0.681508 0.689583 0.741313 0.773323 0.804066 0.845169 0.893438 0.914810 0.942398 0.952772 0.961684 0.989200 1.049859 1.115450 1.126014 1.150003 1.164650 1.203752 1.285033 1.341869 1.432955 1.476578 5.863443 5.895752 5.915677 8.828088 22.242897 22.456427 22.512431 22.557753 22.584479 22.636934 22.669450 22.710973 22.756154 31.533261 217.735072 137.016837 22.045904 15.955588 15.954152 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-0.00005 -0.62943 -0.31173 -0.32231 -0.56715 -0.35975 0.34276 -0.57546 -0.61890 -0.80162 -0.35927 0.13841 0.00000 0.74918 0.00003 0.97184 -0.00008 0.53830 -1.50230 0.37045 0.16250 0.00011 -0.00005 -0.07899 0.43015 -1.25263 -0.21432 0.00000 0.00003 -0.03061 -0.61008 0.85061 -0.00130 1.57570 0.29862 0.00001 -0.76320 -2.54384 0.92277 -0.64242 -1.03121 1.16027 -0.91493 0.00071 0.66375 0.70989 -0.00002 -0.78982 -0.95312 0.19128 -1.25194 -0.31791 0.55388 -0.43767 -0.65505 0.32405 -0.91608 0.68528 -1.49710 -0.44832 -1.07772 2.69425 1.41258 -0.41906 2.07387 1.62478 -1.45045 0.00000 0.04354 0.05280 -0.15817 -0.09373 0.04087 -0.08465 -0.00932 0.00892 -0.04693 -0.02418 0.01729 0.03383 -0.08551 -0.03459 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 0.74384 1.22401 0.97483 1.00985 1.09073 0.92694 1.80061 1.78464 1.80215 0.22734 0.22867 0.22775 0.89745 0.69312 0.91128 0.91314 0.61797 0.96862 1.15979 0.83025 0.89114 0.76114 0.95578 1.13051 0.82629 -0.06817 0.25377 0.28284 1.17433 0.81383 0.75552 0.40771 0.90494 0.91814 0.79164 -0.20120 -0.20245 0.21042 1.17440 0.81384 0.76581 0.40853 0.91966 0.87250 0.78000 -0.02437 0.12316 0.22131 1.17437 0.81404 0.75306 0.54881 0.91793 0.94052 0.75693 0.04754 0.15509 0.24003 1.17452 0.81384 0.75160 0.67000 0.93614 0.78308 0.80643 0.00562 -0.02005 0.25297 1.17441 0.81403 0.75791 0.53850 0.90786 0.95458 0.74428 0.04446 0.12903 0.22587 1.17442 0.81413 0.75656 0.53669 0.93241 0.92429 0.74519 0.05670 0.05393 0.24034 1.17443 0.81415 0.75722 0.53588 0.94672 0.91030 0.74398 0.13461 -0.04150 0.24276 1.17436 0.81408 0.75344 0.51435 0.94898 0.90009 0.77582 0.14134 -0.08324 0.23399 1.17444 0.81416 0.77166 0.49602 0.89377 0.93735 0.74739 0.13201 0.16804 0.22172 0.51139 0.23441 0.51099 0.22379 0.51501 0.25100 0.51482 0.24946 0.50922 0.23530 0.51507 0.23919 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 -0.042929 -0.023340 0.427116 -0.054841 -0.348308 -0.174168 -0.290923 -0.234671 -0.218546 -0.173198 -0.356546 0.254193 0.265224 0.233994 0.235715 0.255482 0.245746 0.00000 -2.42469580e-01 -2.82234456e-01 -1.20124283e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6163 -0.7174 0.0000 0.9457 -57.5364 -71.9778 -74.0670 4.3446 0.0000 0.0000 10.3240 -4.1174 -6.2066 4.3446 0.0000 0.0000 -46.3939 35.9106 -0.0077 -21.7017 30.0097 -0.0028 -10.5670 17.4777 -0.0025 0.0003 -1282.0103 -1033.8958 -81.0017 132.0482 -0.0074 113.5348 0.0102 -0.0086 0.0115 -377.2243 -280.3666 -196.2319 0.0032 -0.0036 29.8580 0 -860.7443379 3.389E-9 3.413E-4 7.6756499,-3.0611897,-4.6144602,3.2300968,-0.0000148,-0.0000182 C01 [X(C9H6Cl1N1)] -0.2424696 -0.2822345 -0.000012 @ 0.000329725 -0.000556363 0.000000472 0.000273914 -0.000350108 -0.000002461 0.000087161 0.000724076 0.000000152 -0.000405468 -0.000531966 0.000002097 0.000569693 -0.000033774 0.000000313 -0.001027136 0.001012745 -0.000002193 0.000739572 0.000181826 -0.000000377 -0.000173554 0.000270587 -0.000000097 -0.000142715 -0.000321699 -0.000000123 0.000450904 -0.000791509 -0.000000345 -0.000319125 0.000278364 0.000002648 -0.000215554 0.000020116 0.000000192 -0.000080221 -0.000068645 -0.000000405 0.000014483 0.000072612 -0.000000376 0.000074586 -0.000063781 0.000000619 -0.000117681 0.000180943 0.000000054 -0.000058585 -0.000023422 -0.000000170 157.55599999999998 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/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;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069140 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:8,9,5,7,10,11,3,6,4,1,2/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;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7404.inp" -scrdir="/scratch/" chk=000069140-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 000069140 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| 0.001070 0.000326 0.003529 0.000948 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.434139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.3018761295 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:8,9,5,7,10,11,3,6,4,1,2/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;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.668399 0.000000 2.823028 2.505670 0.000000 4.149023 1.390108 1.457778 0.000000 3.183559 3.786245 1.431005 2.492654 0.000000 1.822988 2.845739 1.433106 2.448750 2.539775 0.000000 5.310373 2.419057 2.487352 1.432150 2.847294 3.762630 0.000000 4.578883 4.239106 2.452830 2.849973 1.396474 3.795883 2.453110 0.000000 5.483026 3.703807 2.847498 2.457705 2.456380 4.277596 1.396070 1.431605 0.000000 2.777534 2.455918 2.461541 2.792310 3.798540 1.391032 4.224429 4.912398 5.085941 0.000000 4.107118 1.345240 2.809332 2.338082 4.237447 2.421522 3.638554 5.034566 4.795005 1.433255 0.000000 2.734427 4.678408 2.181438 3.480783 1.094718 2.788577 3.942003 2.171219 3.454307 4.170345 4.903803 0.000000 6.266747 2.596597 3.464734 2.163232 3.941126 4.610736 1.094202 3.460078 2.184498 4.818822 3.936746 5.035768 0.000000 5.182725 5.334074 3.445781 3.945239 2.161569 4.694859 3.438540 1.095352 2.190252 5.899772 6.110927 2.502168 4.361906 0.000000 6.544651 4.581052 3.942837 3.450945 3.441346 5.372986 2.163388 2.190772 1.095439 6.152398 5.762567 4.351390 2.526836 2.513578 0.000000 2.922040 3.427167 3.460675 3.884202 4.706245 2.172511 5.316103 5.907006 6.163249 1.092832 2.198715 4.905614 5.882643 6.850661 7.235990 0.000000 4.966473 2.080555 3.905548 3.321601 5.333196 3.413347 4.498185 6.095062 5.748164 2.189130 1.096235 5.988952 4.592402 7.179194 6.657708 2.522488 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:8,9,5,7,10,11,3,6,4,1,2/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;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.4965637 0.8841609 0.5557985 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= 3218 LenP2D= 11501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.76D-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 -860.594492772884 -860.583204355732 0.011288417152 -860.662388730896 -0.079184375164 -860.511329613392 0.151059117504 -860.734905781446 -0.223576168054 -860.742996609016 -0.008090827570 -860.744223396875 -0.001226787859 -860.744292127170 -0.000068730295 -860.744295442414 -0.000003315243 -860.744309531400 -0.000014088986 -860.744308986223 0.000000545177 -860.744309720977 -0.000000734754 -860.744309774519 -0.000000053542 -860.744309787371 -0.000000012852 -860.744309787770 -0.000000000399 -860.744309787845 -0.000000000075 -860.744309787846 -0.000000000001 -860.744309787856 -0.000000000011 -860.744309788 18 8.574256889334e+02 -3.248453242227e+03 9.179813673764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452166. IVT= 71316 IEndB= 71316 NGot= 4160749568 MDV= 4124421383 LenX= 4124421383 LenY= 4124404042 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= 4160749264 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= 4.11D+02 1.14D+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= 8.04D+01 1.35D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 7.86D-01 1.16D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 3.46D-04 2.01D-03. 45 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 1.05D-07 4.79D-05. 11 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 1.42D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 1.61D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.901 -11.461 135.546 0.001 0.001 42.433 324.829 -22.160 311.589 0.003 0.003 61.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.800S Sat Jun 3 14:25:02 2017 -100.71948 -14.01021 -9.98938 -9.95850 -9.95314 -9.94534 -9.93463 -9.92540 -9.92495 -9.92463 -9.91923 -9.19849 -7.02414 -7.01069 -7.01010 -0.88116 -0.81251 -0.78337 -0.72559 -0.69898 -0.68633 -0.59445 -0.58826 -0.54655 -0.48768 -0.48461 -0.46452 -0.42418 -0.40351 -0.39997 -0.38808 -0.38512 -0.37841 -0.33107 -0.32774 -0.32461 -0.31737 -0.28392 -0.26502 -0.24568 -0.22117 -0.21683 -0.09845 -0.06515 -0.03089 -0.02936 0.02418 0.09700 0.11319 0.11748 0.12424 0.13184 0.13892 0.14768 0.16295 0.18636 0.20344 0.21393 0.22771 0.23467 0.24874 0.25717 0.28086 0.28806 0.30882 0.31931 0.32191 0.33604 0.34074 0.34262 0.34551 0.35826 0.36497 0.37722 0.38741 0.39501 0.40301 0.40415 0.42194 0.43950 0.44960 0.45155 0.50385 0.50620 0.52644 0.56238 0.57629 0.60448 0.61072 0.63068 0.65195 0.65411 0.67173 0.68143 0.68958 0.74129 0.77327 0.80408 0.84516 0.89342 0.91482 0.94240 0.95281 0.96169 0.98917 1.04987 1.11544 1.12602 1.15003 1.16461 1.20375 1.28507 1.34187 1.43295 1.47657 5.86345 5.89575 5.91567 8.82807 22.24290 22.45644 22.51243 22.55776 22.58449 22.63693 22.66946 22.71097 22.75616 31.53326 217.73506 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 -0.042916 -0.023330 0.427120 -0.054850 -0.348213 -0.174134 -0.290956 -0.234614 -0.218580 -0.173198 -0.356607 0.254135 0.265219 0.233968 0.235716 0.255487 0.245751 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 -0.042916 -0.023330 0.427120 -0.054850 -0.094078 -0.174134 -0.025737 -0.000646 0.017137 0.082289 -0.110856 0.00000 1.17532270e-01 -3.52978844e-01 1.19947226e-05 1.52900974e+02 -1.14614941e+01 1.35546323e+02 1.22467037e-03 1.11567637e-03 4.24333565e+01 -10.8622 -0.0019 0.0014 0.0019 5.3759 10.8842 112.6889 174.0492 199.5694 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 112.6699 174.0474 199.5693 227.0825 363.6579 414.4196 430.9013 468.0081 512.2053 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