Gaussian 09 GINC-KIMIK2062 CBGUSER 000139909 EM64L-G09RevD.01 15-Jul-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 152.5330032 0 1 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3251.inp" -scrdir="/scratch/" chk=000139909.chk nprocshared=4 mem=3GB #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 000139909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 14.0030740 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 1.0078250 3 1 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 6 10 5 16 17 5 6 7 11 12 8 9 13 10 14 10 15 1.7263 1.3394 1.4625 1.0194 1.0197 1.4949 1.3949 1.3948 1.0952 1.0975 1.395 1.3949 1.0868 1.3949 1.087 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 5 5 6 3 3 3 4 4 11 1 1 4 4 4 9 6 6 10 7 7 10 2 2 8 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 17 6 7 7 4 11 12 11 12 12 4 8 8 9 13 13 10 14 14 10 15 15 8 9 9 109.1788 109.4614 105.9694 121.6549 118.3411 120.0041 112.2656 110.1591 108.1268 112.0587 109.2744 104.5974 121.3138 118.6856 120.0006 119.9951 120.9282 119.0765 119.9917 120.9242 119.084 120.0059 120.0247 119.9693 120.004 119.9934 120.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 13 13 6 6 14 14 7 7 15 15 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 4 11 12 3 11 12 3 11 12 1 8 1 8 9 13 9 13 10 14 10 14 10 15 10 15 2 9 2 9 2 8 2 8 -178.3566 56.0094 -57.7361 66.0586 -59.5755 -173.321 -89.9573 34.6338 150.0874 89.9979 -145.411 -29.9575 -0.0299 179.9602 -179.9844 0.0058 -179.9659 -0.0971 -0.01 179.8588 179.9936 -0.017 0.0032 179.9925 0.0051 179.9753 -179.8661 0.1042 179.9856 -0.0081 -0.0039 -179.9976 -179.9897 0.0039 0.04 -179.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 3081 NPrTT= 15455 LenC2= 2907 LenP2D= 10308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.37D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00948 0.01522 0.01658 0.02152 0.02154 0.02157 0.02158 0.02166 0.02180 0.02189 0.02459 0.05209 0.06791 0.10375 0.13778 0.14654 0.15813 0.15892 0.16070 0.16420 0.17300 0.22397 0.23118 0.24263 0.25002 0.25336 0.28046 0.32102 0.33965 0.34603 0.34727 0.35225 0.35480 0.37784 0.39805 0.42658 0.43010 0.43939 0.44434 0.45431 0.46513 0.47467 0.51628 0.61671 RFO step: Lambda=-2.08841802D-07. 1 2 0.00066717 0.00000055 0.00000103 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.46541 2.66288 2.77804 1.92864 1.93282 2.89468 2.67277 2.67805 2.10244 2.09328 2.66003 2.66713 2.06925 2.65627 2.06452 2.65432 2.06646 2.01152 2.00890 1.97154 2.13508 2.10806 2.04003 1.96555 1.98488 1.88651 1.88794 1.89141 1.84155 2.08721 2.04480 2.15113 2.13075 2.03018 2.12224 2.04257 2.13116 2.10946 2.05866 2.12633 2.09819 2.06148 2.07847 2.14323 -2.56653 1.56094 -0.47763 1.37428 -0.78144 -2.82000 -2.90540 -0.69672 1.29171 0.24271 2.45140 -1.84335 -0.00751 -3.13784 3.12780 -0.00253 3.13793 0.00271 0.00253 -3.13270 -3.13145 0.01053 -0.00087 3.14111 0.00086 -3.13999 3.13574 -0.00510 -3.13715 0.00456 0.00406 -3.13742 3.13714 -0.00457 -0.00519 3.13628 0.00007 0.00006 -0.00002 -0.00002 -0.00003 0.00002 -0.00015 0.00002 -0.00002 0.00001 0.00002 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00006 -0.00005 0.00002 0.00001 -0.00001 -0.00006 -0.00002 0.00008 -0.00004 0.00006 -0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00002 0.00003 -0.00002 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00003 0.00038 0.00014 0.00012 0.00002 -0.00008 -0.00008 -0.00009 -0.00001 -0.00004 0.00007 -0.00009 0.00000 -0.00004 -0.00012 -0.00004 -0.00033 -0.00017 -0.00047 0.00004 -0.00003 -0.00002 0.00031 -0.00035 0.00004 0.00000 0.00020 -0.00021 0.00002 -0.00007 0.00006 -0.00002 0.00034 -0.00032 -0.00004 0.00013 -0.00010 0.00002 -0.00006 0.00005 -0.00002 0.00002 0.00000 -0.00043 -0.00041 0.00003 0.00087 0.00089 0.00133 -0.00055 -0.00078 -0.00093 -0.00042 -0.00065 -0.00079 -0.00018 -0.00008 -0.00032 -0.00022 0.00003 -0.00003 0.00016 0.00010 0.00019 -0.00001 0.00009 -0.00011 0.00002 -0.00026 0.00008 -0.00020 0.00007 0.00010 0.00027 0.00030 -0.00013 -0.00015 0.00015 0.00013 0.00044 0.00020 -0.00016 -0.00009 -0.00009 -0.00009 -0.00029 0.00013 0.00007 0.00003 0.00010 0.00016 -0.00006 0.00004 0.00000 0.00010 0.00002 -0.00024 -0.00054 -0.00034 0.00011 -0.00010 -0.00001 -0.00004 0.00003 -0.00043 0.00045 0.00012 -0.00015 -0.00026 -0.00001 0.00027 -0.00015 0.00018 -0.00003 -0.00019 0.00013 0.00006 0.00008 -0.00015 0.00006 0.00000 0.00000 0.00000 0.00012 -0.00049 -0.00004 0.00150 0.00090 0.00135 -0.00039 -0.00004 0.00008 0.00005 0.00040 0.00052 0.00031 0.00032 -0.00011 -0.00010 -0.00028 -0.00068 0.00013 -0.00026 0.00006 0.00004 0.00005 0.00003 -0.00011 0.00030 0.00031 0.00072 -0.00035 -0.00002 -0.00033 0.00000 0.00038 0.00005 -0.00002 -0.00035 0.00036 0.00023 0.00022 0.00005 0.00002 -0.00007 -0.00037 0.00005 -0.00003 0.00002 0.00006 0.00022 -0.00015 0.00003 -0.00005 -0.00002 -0.00001 -0.00057 -0.00071 -0.00081 0.00015 -0.00012 -0.00003 0.00028 -0.00032 -0.00039 0.00045 0.00032 -0.00036 -0.00024 -0.00008 0.00032 -0.00017 0.00052 -0.00035 -0.00023 0.00027 -0.00004 0.00010 -0.00021 0.00011 -0.00002 0.00001 0.00001 -0.00032 -0.00089 -0.00001 0.00237 0.00179 0.00268 -0.00094 -0.00082 -0.00085 -0.00037 -0.00025 -0.00027 0.00012 0.00023 -0.00043 -0.00032 -0.00025 -0.00071 0.00029 -0.00017 0.00025 0.00002 0.00014 -0.00008 -0.00009 0.00004 0.00039 0.00052 -0.00028 0.00008 -0.00005 0.00030 0.00026 -0.00010 0.00013 -0.00023 3.46577 2.66311 2.77826 1.92869 1.93285 2.89460 2.67240 2.67810 2.10242 2.09330 2.66009 2.66735 2.06910 2.65630 2.06447 2.65431 2.06645 2.01095 2.00820 1.97073 2.13523 2.10794 2.04000 1.96583 1.98456 1.88612 1.88839 1.89172 1.84119 2.08696 2.04472 2.15145 2.13058 2.03070 2.12190 2.04234 2.13142 2.10942 2.05876 2.12613 2.09830 2.06146 2.07849 2.14324 -2.56685 1.56004 -0.47763 1.37665 -0.77964 -2.81732 -2.90635 -0.69754 1.29087 0.24234 2.45115 -1.84363 -0.00739 -3.13760 3.12737 -0.00285 3.13768 0.00201 0.00281 -3.13286 -3.13120 0.01055 -0.00073 3.14102 0.00077 -3.13995 3.13614 -0.00458 -3.13743 0.00463 0.00401 -3.13711 3.13740 -0.00467 -0.00506 3.13606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000034 0.003641 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.299868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 6 10 5 16 17 5 6 7 11 12 8 9 13 10 14 10 15 1.8338 1.4091 1.4701 1.0206 1.0228 1.5318 1.4144 1.4172 1.1126 1.1077 1.4076 1.4114 1.095 1.4056 1.0925 1.4046 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 16 5 5 6 3 3 3 4 4 11 1 1 4 4 4 9 6 6 10 7 7 10 2 2 8 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 17 6 7 7 4 11 12 11 12 12 4 8 8 9 13 13 10 14 14 10 15 15 8 9 9 115.2517 115.1018 112.961 122.331 120.7832 116.8849 112.618 113.7252 108.0889 108.1711 108.3696 105.5131 119.5883 117.1584 123.2504 122.083 116.3205 121.5955 117.0304 122.1063 120.8633 117.9525 121.8298 120.2176 118.1141 119.0877 122.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 17 17 17 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 13 13 6 6 14 14 7 7 15 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 12 4 11 12 3 11 12 3 11 12 1 8 1 8 9 13 9 13 10 14 10 14 10 15 10 15 2 9 2 9 2 8 2 -147.0514 89.4351 -27.3659 78.7405 -44.773 -161.574 -166.4674 -39.9192 74.0097 13.9065 140.4548 -105.6163 -0.4303 -179.7847 179.2095 -0.1449 179.7904 0.1554 0.1447 -179.4903 -179.4188 0.6032 -0.0498 179.9723 0.049 -179.908 179.6649 -0.2921 -179.7457 0.2611 0.2325 -179.7607 179.745 -0.2619 -0.2973 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.5330032 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.056035 0.000000 3.638805 6.323710 0.000000 2.725593 4.129140 2.455708 0.000000 3.083290 5.623573 1.462529 1.494894 0.000000 1.726253 3.638203 3.312715 1.394949 2.523752 0.000000 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97447 1.00955 1.08859 0.92336 1.79710 1.78948 1.80235 0.22723 0.22782 0.22749 0.85733 0.76114 0.91690 0.81313 0.65854 0.95888 1.13092 0.86136 1.02476 0.90576 1.12456 1.42975 1.39012 0.31894 0.48811 0.49267 1.15944 0.83095 0.84942 0.78496 0.97038 1.10295 0.97888 0.23476 0.37265 0.24333 1.17431 0.81391 0.75853 0.31240 0.92313 0.90531 0.79301 -0.13906 -0.37409 0.18672 1.17422 0.81422 0.72717 0.68892 0.87212 0.96385 0.84234 0.12682 0.29218 0.10158 1.17434 0.81387 0.74504 0.67101 0.90547 0.85341 0.84917 0.07689 -0.02829 0.26852 1.17437 0.81403 0.75704 0.52709 0.92067 0.94478 0.76184 0.06794 0.15569 0.22846 1.17428 0.81408 0.74785 0.51517 0.90771 0.94255 0.80833 0.04706 0.18161 0.23970 1.17431 0.81413 0.75081 0.52414 0.93649 0.92379 0.79078 0.10608 0.12525 0.25089 1.17441 0.81403 0.78189 0.26068 0.71168 0.97837 0.84263 0.01900 -0.10159 0.17916 0.51994 0.26045 0.52065 0.25354 0.51700 0.22904 0.51060 0.21346 0.51432 0.22776 0.51100 0.21672 0.50824 0.22717 1.8169 0.3527 -0.9625 2.0862 -61.1000 -62.4178 -67.3783 -1.3024 -1.4106 -3.8241 2.5320 1.2143 -3.7463 -1.3024 -1.4106 -3.8241 13.4376 50.3985 2.7920 -28.1481 13.8733 -1.6889 -15.8515 9.7545 -3.5643 -7.7002 -1262.7633 -726.3967 -126.4191 49.9137 19.1702 45.0607 -13.5437 -2.2809 -5.8492 -342.7776 -249.6197 -156.6904 -19.7314 -12.6914 8.9901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.5330032 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.186009 0.000000 4.598561 6.467499 0.000000 2.815078 4.231900 2.497916 0.000000 3.153414 5.763671 1.470075 1.531797 0.000000 1.833818 3.684345 3.816565 1.414367 2.581509 0.000000 4.115490 3.702755 2.842989 1.417164 2.564518 2.412790 0.000000 2.775032 2.414175 4.969556 2.482955 3.891098 1.407626 2.828342 0.000000 4.640597 2.425499 4.246893 2.474896 3.875085 2.807160 1.411382 2.467325 0.000000 4.078010 1.409137 5.097908 2.822784 4.354541 2.399091 2.413177 1.405636 1.404608 0.000000 2.761473 6.205800 2.171418 2.155725 1.112566 2.748095 3.371299 4.120011 4.565348 4.824015 0.000000 3.242298 6.202688 2.097469 2.154741 1.107714 2.965909 3.173127 4.270092 4.416182 4.819455 1.767503 0.000000 4.955573 4.611648 2.396422 2.140908 2.707383 3.390266 1.095001 3.922676 2.193268 3.422234 3.634369 3.304796 0.000000 2.912283 2.647742 5.954301 3.476070 4.774076 2.193090 3.920793 1.092497 3.453127 2.178282 4.848019 5.073240 5.015167 0.000000 5.733742 2.655516 4.879409 3.471054 4.758277 3.900538 2.194480 3.449723 1.093522 2.171354 5.512746 5.295805 2.561803 4.343854 0.000000 5.215575 7.369124 1.020593 3.356307 2.117266 4.631292 3.721327 5.836865 5.125807 5.998155 2.721764 2.300909 3.170006 6.799480 5.710342 0.000000 4.986746 6.644517 1.022805 2.925963 2.117307 4.179961 3.134434 5.255668 4.446512 5.321089 2.466977 2.978296 2.655690 6.231925 5.009845 1.703577 0.000000 1.4117637 0.8580336 0.5379551 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= 119 119 119 119 119 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 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 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 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 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= 3081 NPrTT= 15455 LenC2= 2893 LenP2D= 10198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.97D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -884.763800649954 -884.793144258127 -0.029343608172 -884.944650527531 -0.151506269404 -884.947894694036 -0.003244166505 -884.962330066931 -0.014435372896 -884.962979593317 -0.000649526385 -884.963002204920 -0.000022611603 -884.963004760450 -0.000002555530 -884.963102311570 -0.000097551121 -884.963102456830 -0.000000145259 -884.963102394450 0.000000062380 -884.963102494297 -0.000000099848 -884.963102496020 -0.000000001722 -884.963102496128 -0.000000000108 -884.963102496128 -0.000000000001 -884.963102496137 -0.000000000009 -884.963102496 16 8.823368410603e+02 -3.253073382735e+03 9.028984110261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186996. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14839133e-01 1.38782097e-01 -3.78669031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 9 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024836837 -0.036363357 0.000341014 -0.047698590 -0.006157673 0.006176745 0.005792031 0.001641484 0.012178537 0.022796133 0.004382101 -0.005660677 0.008666177 0.004486563 -0.013875371 -0.026363642 0.026761334 0.001050161 -0.010588310 0.001431261 0.001335572 -0.012003944 -0.015023059 0.002778746 -0.011166637 0.014789207 0.000428699 0.046379173 0.005782004 -0.005875288 -0.002289333 -0.011799472 -0.009198377 -0.001358931 0.006477875 -0.000968299 0.004569153 0.002839589 -0.000239821 -0.001945195 -0.005115908 0.000644907 -0.005176681 0.003978592 0.000234920 0.010508039 0.008294086 0.000329528 -0.004956278 -0.006404628 0.010319004 0.047698590 0.014368631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.980324859190 -884.980442512949 -0.000117653758 -884.980441316780 0.000001196169 -884.980443209498 -0.000001892718 -884.980481894669 -0.000038685171 -884.980481915763 -0.000000021095 -884.980481924443 -0.000000008680 -884.980482014304 -0.000000089860 -884.980482021434 -0.000000007130 -884.980482021465 -0.000000000031 -884.980482021478 -0.000000000013 -884.980482021470 0.000000000008 -884.980482021 12 8.816070330219e+02 -3.222182818319e+03 8.881265074232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185122. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -100.709672 -24.276666 -13.987616 -9.997383 -9.976451 -9.941247 -9.931498 -9.929468 -9.922635 -9.918958 -9.188661 -7.014258 -7.000835 -7.000409 -1.104885 -0.826640 -0.806701 -0.767969 -0.703076 -0.682415 -0.614861 -0.566548 -0.541279 -0.483440 -0.465303 -0.456906 -0.430399 -0.403155 -0.401679 -0.396350 -0.393027 -0.370645 -0.347186 -0.339485 -0.328243 -0.311731 -0.290718 -0.276361 -0.235907 -0.222979 -0.191871 -0.055375 -0.044980 -0.026188 0.051846 0.058954 0.083390 0.105821 0.117063 0.137012 0.140822 0.149870 0.166250 0.172323 0.190449 0.206881 0.215150 0.253775 0.269792 0.281526 0.285385 0.298688 0.322876 0.330181 0.342825 0.355858 0.363488 0.372321 0.384408 0.392532 0.399998 0.408702 0.425985 0.428117 0.469649 0.487161 0.493879 0.511747 0.546456 0.564065 0.585091 0.608591 0.623436 0.684120 0.689398 0.706882 0.723213 0.754815 0.820512 0.886750 0.888010 0.902922 0.915345 0.932256 0.946608 0.970848 0.992795 1.017172 1.031396 1.090106 1.093803 1.137038 1.173208 1.252715 1.270684 1.364670 1.451371 1.925379 5.873870 5.907189 5.925106 8.818647 22.246448 22.481144 22.558885 22.588730 22.647703 22.667847 22.764240 31.451866 52.986374 217.721565 137.016882 37.167950 22.050098 15.957752 15.955864 15.959166 15.954822 15.953781 15.954641 15.954725 21.398151 20.479374 20.497382 20.497451 3.671200 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PT1012.900S 2017-07-15T04:07:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F N C C C C C C C H H H H H H H -0.001201 -0.166959 -0.527731 0.645819 -0.603413 -0.329444 -0.351908 -0.378338 -0.396673 0.339741 0.219605 0.225806 0.253961 0.275941 0.257919 0.272279 0.264599 0.00000 -9.94125 -9.93150 -9.92947 -9.92264 -9.91896 -9.18866 -7.01426 -7.00084 -7.00041 -1.10488 -0.82664 -0.80670 -0.76797 -0.70308 -0.68242 -0.61486 -0.56655 -0.54128 -0.48344 -0.46530 -0.45691 -0.43040 -0.40316 -0.40168 -0.39635 -0.39303 -0.37065 -0.34719 -0.33948 -0.32824 -0.31173 -0.29072 -0.27636 -0.23591 -0.22298 -0.19187 -0.05538 -0.04498 -0.02619 0.05185 0.05895 0.08339 0.10582 0.11706 0.13701 0.14082 0.14987 0.16625 0.17232 0.19045 0.20688 0.21515 0.25378 0.26979 0.28153 0.28539 0.29869 0.32288 0.33018 0.34283 0.35586 0.36349 0.37232 0.38441 0.39253 0.40000 0.40870 0.42599 0.42812 0.46965 0.48716 0.49388 0.51175 0.54646 0.56406 0.58509 0.60859 0.62344 0.68412 0.68940 0.70688 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97466 1.01021 1.08790 0.93022 1.79870 1.78802 1.80077 0.22753 0.22850 0.22798 0.87239 0.73530 0.89252 0.88130 0.68748 0.94972 1.13099 0.86133 1.02596 0.91651 1.09397 1.42505 1.39701 0.34562 0.50073 0.50745 1.15923 0.83132 0.82523 0.74974 1.07805 1.06398 0.95431 0.39232 0.37280 0.17978 1.17440 0.81395 0.75718 0.37606 0.90938 0.88826 0.78638 -0.11681 -0.28977 0.18467 1.17429 0.81429 0.72747 0.65890 0.86170 0.85826 0.92289 0.12446 0.15143 0.20718 1.17450 0.81386 0.74232 0.72520 0.90186 0.79764 0.83157 0.07093 -0.02796 0.23602 1.17440 0.81404 0.75422 0.55678 0.91738 0.93131 0.75958 0.02335 0.17174 0.22807 1.17431 0.81412 0.74942 0.52879 0.90447 0.92817 0.81054 0.07005 0.16880 0.23338 1.17434 0.81416 0.74996 0.53882 0.92331 0.91409 0.79628 0.09359 0.12724 0.24804 1.17454 0.81400 0.78208 0.32195 0.67489 0.96114 0.84770 0.01488 -0.11048 0.17587 0.51046 0.25959 0.51059 0.25043 0.50613 0.19615 0.50546 0.21253 0.50921 0.23374 0.50099 0.21118 0.50069 0.22060 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F N C C C C C C C H H H H H H H -0.061057 -0.204607 -0.606760 0.516299 -0.500868 -0.265927 -0.330873 -0.382062 -0.379821 0.343414 0.229957 0.238979 0.297716 0.282012 0.257051 0.287829 0.278718 0.00000 1.19544531e+00 5.29138736e-01 2.57288941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0385 1.3449 0.6540 3.3866 -60.6976 -64.6320 -64.7447 3.6822 1.5120 1.1359 2.6605 -1.2739 -1.3866 3.6822 1.5120 1.1359 33.2269 60.0797 36.7399 -21.0438 30.8314 11.8920 -4.5095 21.1066 15.8130 -1.8254 -1310.8622 -872.0508 -163.2247 82.7475 42.9719 10.7664 -116.8751 41.8745 -125.7934 -333.9961 -234.0047 -175.2130 -32.5929 13.9887 12.7689 0 -884.980482 4.301E-9 6.925E-5 1.9780357,-0.9471151,-1.0309206,2.7376213,1.1241397,0.8445134 C01 [X(C7H7Cl1F1N1)] 1.1954453 0.5291387 0.2572889 @ 0.000047546 -0.000049857 -0.000033127 -0.000055583 -0.000003330 -0.000002398 -0.000000996 0.000041590 -0.000050096 -0.000069155 -0.000233920 -0.000014432 -0.000138420 0.000023759 0.000061385 -0.000001269 0.000274312 0.000062877 0.000138653 0.000099373 -0.000036942 -0.000018174 -0.000076196 -0.000022949 -0.000072069 -0.000054590 0.000003661 0.000059575 0.000003248 0.000016219 0.000051421 0.000038438 -0.000024801 0.000058603 0.000002990 0.000007382 -0.000055864 -0.000029582 0.000025680 -0.000004249 0.000018136 0.000000500 0.000016265 0.000002971 -0.000002976 0.000002127 -0.000022204 0.000042281 0.000041588 -0.000035139 -0.000032264 152.5330032 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000139909 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7ClFN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.5330032 0 1 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3987.inp" -scrdir="/scratch/" chk=000139909-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 14.0030740 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 1.0078250 3 1 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000249 0.000062 0.010180 0.003331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.501257e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.4688133709 122 280 122 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.5330032 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.186008 0.000000 4.598560 6.467500 0.000000 2.815078 4.231900 2.497916 0.000000 3.153414 5.763672 1.470074 1.531798 0.000000 1.833818 3.684345 3.816565 1.414367 2.581510 0.000000 4.115489 3.702755 2.842989 1.417163 2.564519 2.412789 0.000000 2.775032 2.414175 4.969555 2.482955 3.891098 1.407626 2.828342 0.000000 4.640596 2.425499 4.246892 2.474895 3.875085 2.807159 1.411382 2.467325 0.000000 4.078009 1.409138 5.097907 2.822783 4.354541 2.399090 2.413176 1.405636 1.404608 0.000000 2.761473 6.205800 2.171417 2.155725 1.112565 2.748096 3.371299 4.120012 4.565348 4.824015 0.000000 3.242298 6.202689 2.097469 2.154742 1.107715 2.965910 3.173127 4.270093 4.416183 4.819455 1.767504 0.000000 4.955574 4.611648 2.396422 2.140908 2.707384 3.390267 1.095002 3.922676 2.193268 3.422234 3.634369 3.304797 0.000000 2.912283 2.647742 5.954301 3.476070 4.774077 2.193090 3.920793 1.092497 3.453127 2.178282 4.848019 5.073241 5.015168 0.000000 5.733741 2.655517 4.879408 3.471054 4.758277 3.900538 2.194479 3.449723 1.093522 2.171355 5.512746 5.295805 2.561803 4.343854 0.000000 5.215574 7.369125 1.020594 3.356308 2.117265 4.631292 3.721328 5.836865 5.125807 5.998155 2.721763 2.300909 3.170006 6.799480 5.710342 0.000000 4.986746 6.644518 1.022804 2.925963 2.117307 4.179962 3.134435 5.255669 4.446513 5.321089 2.466977 2.978296 2.655690 6.231926 5.009845 1.703577 0.000000 C7H7ClFN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.5330032 AuxInfo=1/0/N:7,9,8,5,4,10,6,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClFNC3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s2s8s9;s5;s5;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;; 1.4117642 0.8580336 0.5379552 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= 3081 NPrTT= 15455 LenC2= 2893 LenP2D= 10198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.97D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -884.808172279866 -884.756835498801 0.051336781065 -884.934330290215 -0.177494791414 -884.958839429014 -0.024509138799 -884.977745550008 -0.018906120994 -884.980217613177 -0.002472063169 -884.980421600396 -0.000203987219 -884.980443423820 -0.000021823424 -884.980451319078 -0.000007895258 -884.980458512432 -0.000007193354 -884.980458519516 -0.000000007084 -884.980458628417 -0.000000108901 -884.980458693477 -0.000000065060 -884.980458704211 -0.000000010734 -884.980458704283 -0.000000000072 -884.980458704291 -0.000000000008 -884.980458704291 0.000000000000 -884.980458704 17 8.816071329346e+02 -3.222183167055e+03 8.881267620453e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29185322. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29175276. 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= 7503 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= 6.15D-15 1.85D-09 XBig12= 2.09D+02 7.95D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 5.89D+01 1.85D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 4.38D-01 9.77D-02. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 2.62D-04 1.98D-03. 37 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 4.82D-08 2.74D-05. 5 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 6.17D-12 3.06D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 1.21D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.469 -4.824 106.241 2.070 0.786 43.687 210.664 -15.294 208.604 5.471 3.138 65.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT385.600S 2017-07-15T04:09:38.000+02:00 -100.70966 -24.27666 -13.98762 -9.99738 -9.97644 -9.94125 -9.93149 -9.92946 -9.92263 -9.91895 -9.18865 -7.01425 -7.00083 -7.00040 -1.10488 -0.82664 -0.80670 -0.76797 -0.70307 -0.68241 -0.61486 -0.56654 -0.54128 -0.48344 -0.46531 -0.45690 -0.43040 -0.40315 -0.40168 -0.39635 -0.39303 -0.37065 -0.34718 -0.33948 -0.32824 -0.31173 -0.29071 -0.27636 -0.23590 -0.22297 -0.19188 -0.05537 -0.04497 -0.02618 0.05185 0.05896 0.08339 0.10582 0.11706 0.13701 0.14083 0.14988 0.16626 0.17233 0.19046 0.20688 0.21516 0.25378 0.26978 0.28156 0.28539 0.29869 0.32290 0.33020 0.34282 0.35586 0.36352 0.37232 0.38441 0.39254 0.40003 0.40870 0.42599 0.42814 0.46966 0.48717 0.49389 0.51175 0.54646 0.56410 0.58509 0.60859 0.62344 0.68414 0.68940 0.70692 0.72320 0.75482 0.82053 0.88675 0.88800 0.90292 0.91534 0.93225 0.94660 0.97085 0.99279 1.01718 1.03145 1.09008 1.09379 1.13706 1.17322 1.25272 1.27069 1.36467 1.45137 1.92539 5.87386 5.90720 5.92510 8.81866 22.24645 22.48115 22.55889 22.58873 22.64771 22.66785 22.76425 31.45186 52.98638 217.72157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F N C C C C C C C H H H H H H H -0.061115 -0.204618 -0.606746 0.516396 -0.500908 -0.265854 -0.330930 -0.382012 -0.379901 0.343448 0.229939 0.238975 0.297726 0.281982 0.257063 0.287834 0.278720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl F N C C C C C C C -0.061115 -0.204618 -0.040192 0.516396 -0.031993 -0.265854 -0.033204 -0.100030 -0.122838 0.343448 0.00000 -1.16120821e+00 -6.37918963e-01 1.42441360e-01 1.13468946e+02 -4.82364656e+00 1.06241085e+02 2.07049107e+00 7.85524313e-01 4.36871178e+01 -11.2004 -9.8164 -0.0014 0.0014 0.0023 7.7125 67.6506 125.1564 177.0578 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 67.6287 125.1492 177.0573 179.6806 198.5924 228.3709 320.3842 355.7479 389.4359 443.7212 449.2428 534.6206 565.1902 593.6309 669.1340 685.4042 731.1628 824.9784 853.9099 856.5884 910.6389 986.2325 1016.6675 1081.9305 1116.8690 1141.4124 1162.2077 1217.7737 1232.7719 1293.5568 1344.6394 1390.0023 1391.7039 1453.9015 1474.6729 1586.2291 1606.3590 1646.0250 2929.9421 3013.2767 3148.0589 3177.7627 3187.1630 3495.1052 3624.9616 2.6742 2.8350 5.8931 6.2242 1.2450 6.6946 4.2356 6.4918 9.6225 5.9444 3.2270 2.7331 4.0178 1.7215 7.3338 2.9452 4.1923 1.2942 1.8949 3.7072 1.4733 1.2901 2.9091 2.5067 1.4214 1.3909 1.9857 5.1598 1.4066 1.2291 1.9965 2.3812 4.3324 1.4322 1.8636 8.2711 7.1245 1.0986 1.0681 1.0916 1.0892 1.0957 1.0936 1.0459 1.0986 0.0072 0.0262 0.1088 0.1184 0.0289 0.2057 0.2562 0.4841 0.8598 0.6896 0.3837 0.4602 0.7562 0.3574 1.9347 0.8152 1.3205 0.5190 0.8141 1.6027 0.7198 0.7393 1.7716 1.7289 1.0447 1.0677 1.5802 4.5083 1.2595 1.2117 2.1268 2.7107 4.9439 1.7837 2.3878 12.2616 10.8316 1.7537 5.4021 5.8400 6.3600 6.5188 6.5454 7.5273 8.5057 1.8467 2.0809 1.3342 0.9225 48.8743 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