Gaussian 09 GINC-KIMIK2032 CBGUSER 000096652 EM64L-G09RevD.01 29-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 193.5467999999999 0 1 AuxInfo=1/0/N:13,10,9,11,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s8;s7;s6s9;s1s4s7;s10s11;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10555.inp" -scrdir="/scratch/" chk=000096652.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 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 4 4 4 5 6 7 7 7 8 9 9 10 10 11 13 12 6 6 5 12 17 8 11 8 10 12 9 11 14 13 15 13 16 1.6881 1.2529 1.2529 1.3472 1.3644 1.0119 1.3448 1.4238 1.4433 1.3891 1.3661 1.407 1.4123 1.0822 1.4088 1.081 1.4305 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 4 2 2 3 8 8 10 5 5 7 8 8 11 7 7 13 6 6 9 1 1 4 10 10 11 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 17 17 8 3 11 11 10 12 12 7 9 9 11 14 14 13 15 15 9 13 13 4 7 7 11 16 16 114.7472 117.9126 127.3402 104.6668 122.3356 118.8253 118.8391 127.2674 107.0655 125.6671 109.0683 130.3711 120.5606 113.546 121.7366 124.7174 110.9366 126.1038 122.9596 118.1108 118.1087 123.7806 119.5669 135.9808 104.4523 123.9088 115.8054 120.2858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 17 17 4 4 2 2 3 3 10 10 12 12 8 8 12 12 8 8 10 10 5 5 7 7 8 8 14 14 7 7 15 15 6 6 9 9 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 12 12 12 12 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 8 8 1 7 1 7 7 9 9 13 9 13 5 9 5 9 13 15 13 15 1 4 1 4 11 14 11 14 6 13 6 13 11 16 11 16 10 16 10 16 0.0343 -179.9953 179.991 -0.0415 0.0239 179.9914 -0.0126 179.9837 -179.9884 0.0076 -0.0161 179.9799 179.9978 0.0011 -0.0116 179.9917 -0.0141 -179.9986 179.997 0.0125 179.9895 0.0302 -0.0197 -179.9791 -179.9833 -0.0008 0.0126 179.9952 179.9828 -0.013 0.0008 -179.995 0.0135 -179.9843 179.9986 0.0008 -179.9963 0.0014 -0.0005 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21194 LenC2= 3719 LenP2D= 13117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.52D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01376 0.01694 0.01793 0.01846 0.01907 0.01958 0.01976 0.02057 0.02100 0.02112 0.02173 0.02253 0.02391 0.09773 0.14888 0.15351 0.16012 0.16116 0.18472 0.20444 0.23743 0.24678 0.24938 0.24998 0.25049 0.25314 0.31593 0.33156 0.34775 0.35440 0.35774 0.35897 0.40231 0.40291 0.41107 0.42089 0.43645 0.44923 0.45723 0.48138 0.50113 0.52993 0.56122 0.77501 0.82145 RFO step: Lambda=-1.81618909D-06. 1 2 0.00052955 0.00000027 0.00000272 0.00000271 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 3.36429 2.44248 2.44031 2.61549 2.60581 1.92807 2.62493 2.80845 2.75126 2.69856 2.66397 2.68456 2.63995 2.06452 2.63119 2.06786 2.72069 2.06404 1.99529 2.07415 2.21374 1.78931 2.16397 2.05494 2.06428 2.10675 1.81173 2.36470 1.96045 2.21302 2.10972 2.02965 2.13680 2.11673 2.06440 2.10784 2.11095 2.06241 2.05750 2.16328 2.13130 2.28390 1.86799 2.09257 2.12755 2.06307 -0.00017 3.14153 -3.14150 0.00018 -0.00002 -3.14153 0.00010 -3.14151 3.14121 -0.00040 0.00041 -3.14120 3.14157 0.00000 -0.00001 -3.14158 -0.00001 -3.14157 3.14157 0.00000 3.14158 -0.00010 0.00001 3.14151 -3.14156 0.00001 0.00001 3.14157 3.14156 -0.00002 -0.00001 -3.14158 0.00000 -3.14156 3.14157 0.00001 -3.14156 0.00000 0.00001 3.14157 -0.00008 -0.00041 -0.00037 0.00032 -0.00003 0.00000 -0.00023 -0.00016 0.00002 -0.00011 -0.00002 0.00012 -0.00014 0.00001 0.00006 -0.00009 -0.00034 0.00006 0.00012 -0.00021 0.00009 -0.00013 -0.00001 -0.00004 0.00006 0.00013 0.00013 -0.00026 0.00006 0.00009 -0.00015 0.00005 -0.00008 0.00003 -0.00018 0.00018 0.00001 0.00000 0.00002 -0.00002 0.00011 0.00007 -0.00018 0.00018 -0.00013 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00004 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 -0.00016 -0.00006 -0.00003 -0.00016 0.00018 -0.00003 -0.00020 -0.00012 0.00015 0.00000 -0.00015 0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00016 0.00004 0.00070 -0.00054 -0.00016 -0.00060 0.00003 -0.00007 0.00009 0.00024 0.00002 -0.00027 0.00037 -0.00011 -0.00026 0.00011 -0.00009 -0.00002 -0.00020 0.00027 -0.00007 0.00001 -0.00002 0.00001 0.00023 0.00026 -0.00050 0.00010 -0.00011 0.00001 -0.00005 -0.00001 0.00003 0.00005 -0.00001 0.00002 0.00002 0.00002 0.00028 0.00028 -0.00028 -0.00028 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00033 -0.00057 -0.00057 0.00070 -0.00026 0.00002 -0.00032 -0.00044 -0.00018 -0.00030 0.00008 0.00026 -0.00024 -0.00002 0.00021 -0.00027 -0.00076 0.00014 -0.00031 -0.00062 0.00093 0.00039 -0.00009 -0.00002 0.00011 0.00056 0.00050 -0.00106 -0.00044 0.00070 -0.00026 0.00001 -0.00041 0.00040 -0.00087 0.00085 0.00002 0.00003 0.00019 -0.00022 0.00006 0.00008 -0.00014 0.00078 -0.00070 -0.00007 0.00046 0.00017 -0.00026 -0.00047 0.00006 -0.00015 -0.00028 -0.00021 0.00006 0.00009 -0.00009 -0.00005 0.00006 -0.00001 0.00002 -0.00005 0.00000 -0.00004 0.00006 0.00002 0.00002 0.00025 -0.00003 0.00020 -0.00007 -0.00004 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00004 -0.00050 -0.00063 -0.00060 0.00054 -0.00009 -0.00002 -0.00052 -0.00056 -0.00004 -0.00030 -0.00008 0.00028 -0.00024 -0.00002 0.00024 -0.00031 -0.00092 0.00018 0.00039 -0.00116 0.00077 -0.00021 -0.00008 -0.00011 0.00018 0.00080 0.00052 -0.00132 -0.00007 0.00059 -0.00052 0.00012 -0.00049 0.00038 -0.00107 0.00112 -0.00005 0.00004 0.00017 -0.00021 0.00029 0.00035 -0.00064 0.00088 -0.00081 -0.00007 0.00041 0.00016 -0.00023 -0.00042 0.00005 -0.00013 -0.00026 -0.00019 0.00034 0.00037 -0.00037 -0.00033 0.00006 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00022 -0.00003 0.00018 -0.00008 -0.00003 -0.00001 0.00004 0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00006 0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00004 3.36380 2.44185 2.43972 2.61603 2.60573 1.92805 2.62442 2.80789 2.75122 2.69826 2.66389 2.68484 2.63971 2.06450 2.63143 2.06755 2.71977 2.06422 1.99568 2.07299 2.21451 1.78910 2.16389 2.05484 2.06446 2.10755 1.81226 2.36337 1.96038 2.21361 2.10919 2.02977 2.13631 2.11711 2.06333 2.10895 2.11090 2.06245 2.05767 2.16307 2.13159 2.28424 1.86735 2.09345 2.12673 2.06301 0.00024 -3.14150 3.14146 -0.00024 0.00003 3.14152 -0.00015 3.14148 3.14155 -0.00003 0.00004 -3.14153 -3.14155 0.00000 0.00002 3.14157 0.00000 3.14158 -3.14157 0.00001 -3.14159 0.00012 -0.00002 -3.14149 3.14154 -0.00003 0.00000 -3.14157 -3.14157 0.00000 0.00000 3.14157 0.00000 3.14157 -3.14158 -0.00001 3.14158 0.00000 0.00000 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000112 0.001684 0.000530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.656392e-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 4 4 4 5 6 7 7 7 8 9 9 10 10 11 13 12 6 6 5 12 17 8 11 8 10 12 9 11 14 13 15 13 16 1.7803 1.2925 1.2914 1.3841 1.3789 1.0203 1.3891 1.4862 1.4559 1.428 1.4097 1.4206 1.397 1.0925 1.3924 1.0943 1.4397 1.0922 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 5 5 12 4 2 2 3 8 8 10 5 5 7 8 8 11 7 7 13 6 6 9 1 1 4 10 10 11 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 17 17 8 3 11 11 10 12 12 7 9 9 11 14 14 13 15 15 9 13 13 4 7 7 11 16 16 114.3218 118.84 126.8381 102.5201 123.9862 117.7394 118.2744 120.708 103.8048 135.4872 112.3255 126.7966 120.8779 116.2906 122.4298 121.2796 118.2814 120.7701 120.9485 118.1672 117.8858 123.947 122.1146 130.8576 107.0278 119.8952 121.8995 118.2053 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 17 5 5 17 17 4 4 2 2 3 3 10 10 12 12 8 8 12 12 8 8 10 10 5 5 7 7 8 8 14 14 7 7 15 15 6 6 9 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 12 12 12 12 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 8 8 1 7 1 7 7 9 9 13 9 13 5 9 5 9 13 15 13 15 1 4 1 4 11 14 11 14 6 13 6 13 11 16 11 16 10 16 10 -0.0098 -180.0037 180.0056 0.01 -0.0011 180.0034 0.0059 180.0046 179.978 -0.023 0.0234 -179.9776 -180.0011 0.0001 -0.0004 180.0009 -0.0005 180.001 -180.0015 0.0 -180.0005 -0.0055 0.0004 -180.0046 180.002 0.0003 0.0006 -180.0011 -180.002 -0.001 -0.0003 180.0007 0.0002 180.0018 -180.0014 0.0003 180.0016 0.0 0.0006 -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 0 193.5467999999999 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97476 1.00875 1.10237 0.88873 1.78974 1.79573 1.80311 0.22756 0.22708 0.22698 0.76761 0.84289 0.93151 0.64199 0.77894 0.93684 1.13267 0.85889 0.98516 0.91937 1.24762 1.03492 1.04055 0.37129 0.24840 0.36245 1.13266 0.85890 0.98468 0.92059 1.29009 0.98753 1.04639 0.39645 0.22142 0.36304 1.15924 0.83100 0.84997 0.67229 0.99777 0.97970 1.11545 0.15755 0.12930 0.40716 1.15990 0.83010 0.90184 0.78928 0.82137 1.11569 0.93267 -0.04720 0.23306 0.28327 1.15952 0.83050 0.89784 0.58324 1.02938 0.96199 0.98192 0.16977 0.04688 0.30522 1.17421 0.81383 0.75850 0.34481 0.90693 0.94461 0.83115 -0.21906 -0.17515 0.21631 1.17425 0.81387 0.76856 0.33167 0.93213 0.86952 0.84007 -0.07778 0.05282 0.21864 1.17435 0.81403 0.75553 0.58387 0.92178 0.96193 0.73653 0.13067 0.16309 0.19524 1.17433 0.81405 0.74986 0.56295 0.92757 0.94689 0.75745 0.09286 0.11094 0.23039 1.17433 0.81403 0.76934 0.32945 0.79267 0.95128 0.85606 -0.06303 -0.24051 0.23147 1.17415 0.81404 0.74268 0.61969 0.92311 0.80137 0.92436 0.01519 0.06175 0.24101 1.17436 0.81410 0.75228 0.55949 0.93725 0.92436 0.75538 0.10705 0.11287 0.22938 0.50616 0.17956 0.51475 0.21383 0.50946 0.20747 0.49080 0.15362 6.8337 -1.0483 0.0001 6.9137 -86.6394 -79.5047 -80.7196 1.9795 0.0080 0.0005 -4.3515 2.7832 1.5683 1.9795 0.0080 0.0005 65.8756 6.6525 -0.0043 -15.6417 28.2065 -0.0003 -31.8951 10.8086 -0.0007 0.0060 -3181.1577 -699.9220 -80.5605 179.9793 0.1126 74.3012 0.0020 -0.0187 0.0025 -628.6544 -518.8530 -139.6988 0.0229 0.0123 32.2848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,10,9,11,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s8;s7;s6s9;s1s4s7;s10s11;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.722264 0.000000 7.938944 2.281268 0.000000 2.771481 6.874955 6.309167 0.000000 4.006420 6.083052 5.170650 1.384057 0.000000 7.144286 1.292505 1.291357 5.913428 4.980581 0.000000 2.905236 4.985963 5.034495 2.242149 2.363380 4.272242 0.000000 4.019482 4.773748 4.177448 2.163014 1.389055 3.757242 1.455903 0.000000 5.330333 3.631846 2.758939 3.556031 2.512276 2.473949 2.502138 1.420609 0.000000 3.609228 4.156440 4.834621 3.660584 3.697701 3.788931 1.428017 2.506447 2.914221 0.000000 5.667476 2.380634 2.386317 4.506317 3.719833 1.486169 2.786560 2.393281 1.397003 2.451481 0.000000 1.780307 6.394194 6.301870 1.378936 2.321459 5.638762 1.409710 2.255304 3.613340 2.626321 4.155104 0.000000 4.980623 2.764134 3.672482 4.578292 4.209134 2.506592 2.421170 2.831315 2.504146 1.392367 1.439725 3.803995 0.000000 6.227138 3.975212 2.433122 4.117621 2.844853 2.692235 3.506963 2.208224 1.092495 4.006359 2.174864 4.462066 3.491639 0.000000 3.409083 4.817757 5.804156 4.249261 4.562169 4.673829 2.198978 3.502118 4.008483 1.094263 3.453202 2.993478 2.168684 5.100604 0.000000 5.748518 2.387810 3.958764 5.635114 5.301183 2.674193 3.431559 3.921503 3.462169 2.176914 2.179967 4.765684 1.092242 4.351582 2.532311 0.000000 3.017358 7.879077 7.208803 1.020290 2.078206 6.887584 3.234449 3.130851 4.481924 4.634828 5.503915 2.151629 5.595636 4.921786 5.135563 6.647141 0.000000 1.9307471 0.3581720 0.3021249 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= 141 141 141 141 141 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 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= 21194 LenC2= 3702 LenP2D= 13002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.47D-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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1042.66822291912 -1042.62153568139 0.046687237732 -1042.93498303638 -0.313447354985 -1042.91526627065 0.019716765728 -1042.95499765573 -0.039731385086 -1042.96827872034 -0.013281064608 -1042.97081171471 -0.002532994367 -1042.97164898880 -0.000837274090 -1042.97168250762 -0.000033518821 -1042.97168516432 -0.000002656698 -1042.97173470036 -0.000049536044 -1042.97173452066 0.000000179701 -1042.97173473415 -0.000000213489 -1042.97173481543 -0.000000081279 -1042.97173488407 -0.000000068645 -1042.97173489002 -0.000000005949 -1042.97173489026 -0.000000000234 -1042.97173489032 -0.000000000060 -1042.97173489030 0.000000000013 -1042.97173489 19 1.040213339236e+03 -4.108244573010e+03 1.198417278949e+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. 2.68860211e+00 -4.12434851e-01 5.17079809e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.032067741 -0.034853304 0.000003963 -0.024590010 -0.048458054 -0.000009093 -0.018512079 0.050892907 -0.000015246 0.019694850 0.011811686 -0.000059859 0.002831564 0.046402988 0.000043494 0.001666916 -0.000491564 0.000046839 0.005989032 -0.027723115 -0.000051738 -0.009943752 -0.022092207 -0.000010077 -0.001477157 -0.015118204 0.000016547 -0.054716939 0.015731262 0.000012711 0.036196674 0.009863758 -0.000026511 0.007226676 0.040726927 0.000067866 0.007849974 -0.031416464 -0.000005827 -0.006538935 0.003594251 -0.000004471 0.004133144 -0.005221141 -0.000002358 -0.009347675 0.003631653 -0.000003466 0.007469975 0.002718618 -0.000002774 0.054716939 0.019859685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.99740214993 -1042.99866462514 -0.001262475206 -1042.99865245825 0.000012166890 -1042.99866991275 -0.000017454498 -1042.99868173522 -0.000011822473 -1042.99868410325 -0.000002368029 -1042.99880363513 -0.000119531880 -1042.99880368528 -0.000000050155 -1042.99880332224 0.000000363045 -1042.99880371620 -0.000000393964 -1042.99880380833 -0.000000092131 -1042.99880381032 -0.000000001982 -1042.99880381056 -0.000000000244 -1042.99880381059 -0.000000000032 -1042.99880381060 -0.000000000007 -1042.99880381 15 1.039210389514e+03 -4.068518207307e+03 1.179252643685e+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. (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 -100.759872 -18.803419 -18.802633 -14.213944 -14.125940 -14.063558 -10.029982 -9.985817 -9.972636 -9.959184 -9.952792 -9.948955 -9.942580 -9.238497 -7.064919 -7.049947 -7.049925 -1.111949 -1.010502 -0.956668 -0.847317 -0.829209 -0.777558 -0.758269 -0.712421 -0.683697 -0.615590 -0.568535 -0.562506 -0.520125 -0.493774 -0.486264 -0.471437 -0.454394 -0.444209 -0.440676 -0.428575 -0.424436 -0.386065 -0.357235 -0.355202 -0.341744 -0.325850 -0.288036 -0.276634 -0.271442 -0.268178 -0.259887 -0.240958 -0.223379 -0.143700 -0.099621 -0.056471 -0.042376 -0.028366 0.025138 0.051635 0.082032 0.088124 0.106166 0.123844 0.129573 0.139090 0.168104 0.175217 0.180310 0.190715 0.207432 0.222114 0.234086 0.263473 0.263916 0.275292 0.290436 0.306830 0.307976 0.336826 0.343553 0.354245 0.355591 0.366719 0.371042 0.383273 0.395760 0.396311 0.405926 0.413502 0.446559 0.459110 0.485066 0.499851 0.504664 0.516936 0.526877 0.541861 0.564348 0.570685 0.581563 0.603002 0.646740 0.655870 0.661659 0.666846 0.674154 0.682376 0.701789 0.722649 0.734541 0.775816 0.799360 0.822334 0.862439 0.887279 0.907881 0.942807 0.957254 1.008344 1.044022 1.080407 1.090271 1.098613 1.188735 1.260673 1.326815 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2.612123 2.064643 2.494895 1.692805 2.678227 2.285337 2.012647 2.405582 1.855042 2.333106 2.456132 2.761752 2.021133 3.004463 2.455378 2.290405 3.105869 3.096864 2.656292 2.358311 2.528201 2.582795 2.302380 2.651183 2.721601 2.333707 2.577093 2.688250 2.816117 2.780997 2.926042 2.998788 2.898675 3.056394 2.817910 3.331094 2.616509 3.424715 3.258328 3.897674 3.083004 4.111275 4.827432 5.359663 16.512907 16.516947 16.572037 34.912426 57.413490 57.406706 57.399440 57.412842 57.397473 57.399521 57.381728 80.070471 80.079606 80.054854 105.851722 105.838441 562.021099 1.039210389514D+03 PT575.300S 2017-06-29T04:26:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.087572 -0.201321 -0.201754 -0.299442 -0.019982 0.033743 0.403857 0.076253 -0.437018 -0.367281 0.384904 -0.317350 -0.366527 0.314275 0.271421 0.283069 0.355580 0.00000 -14.06356 -10.02998 -9.98582 -9.97264 -9.95918 -9.95279 -9.94895 -9.94258 -9.23850 -7.06492 -7.04995 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-0.06331 0.00863 0.00006 0.29791 0.62546 0.18298 0.14412 0.27339 -0.00074 -0.15591 0.18129 -0.05059 -0.59174 0.46594 0.66353 0.44496 -0.13269 -0.22722 -0.42455 0.04590 0.16334 0.06907 -0.05651 0.02680 0.00000 -0.00142 0.01261 0.00423 0.00737 0.00477 -0.00315 0.00242 -0.00155 -0.01028 0.00017 -0.00425 -0.00521 0.00345 0.00111 -0.00148 0.00041 0.00005 0.00004 0.00004 0.00045 -0.00045 -0.00008 -0.00122 0.00065 0.00035 0.00031 0.00008 -0.00008 0.00045 0.00153 0.00041 -0.00022 0.00000 -0.00289 0.00887 0.00016 0.00521 0.00085 0.00091 -0.00776 0.01025 0.02272 0.03687 -0.01708 -0.05211 -0.07352 0.01850 -0.04200 0.00001 0.07624 -0.00005 -0.08218 -0.02474 -0.06162 0.01168 0.05172 0.00000 0.00000 -0.00480 0.00002 -0.12097 -0.00003 -0.00002 0.01860 -0.00965 0.00001 0.00002 -0.00002 -0.28511 0.00001 -0.00008 1.78675 -0.01927 -0.00063 0.55331 -0.29461 0.10251 -0.30466 -0.80823 -0.36068 0.20209 0.13147 -0.38208 -0.33611 0.67256 0.00002 0.55438 0.26942 0.00005 -0.01321 -0.00047 -0.38464 0.16261 0.31236 0.00006 0.10336 0.00010 0.11826 0.11607 0.00066 0.08785 0.08126 0.08071 0.07965 0.00009 -0.58742 -0.17199 -0.00008 -0.39033 -0.00026 -0.68181 0.22417 0.09510 0.00000 -0.21044 0.06122 0.54765 -0.00040 0.18141 -0.00026 0.03085 0.03002 -0.37233 0.00011 -2.04085 -2.53222 -0.77464 -0.07781 -0.14241 -0.19610 0.15984 0.11645 -0.18321 -0.68424 0.84940 0.21717 -0.04470 -0.10640 0.47269 0.31790 -0.51999 -0.03447 -0.54134 -0.02572 0.01531 -0.00002 0.00739 0.05231 -0.10609 -0.00926 0.05439 0.00075 -0.02123 -0.03554 0.01523 -0.00534 -0.02253 0.01974 -0.04015 -0.00078 -0.00110 -0.02278 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22398 0.97517 1.00894 1.10341 0.89912 1.78965 1.79421 1.80313 0.22800 0.22766 0.22730 0.76035 0.81782 0.92802 0.68729 0.78921 0.95362 1.13277 0.85882 0.99173 0.93034 1.23423 1.01342 1.03708 0.37735 0.25967 0.37148 1.13276 0.85882 0.99150 0.93102 1.29989 0.94410 1.04146 0.41348 0.22135 0.37050 1.15930 0.83101 0.84899 0.69411 0.98807 0.96828 1.10955 0.16761 0.12795 0.41211 1.16011 0.82991 0.91405 0.83469 0.78833 1.08144 0.93200 -0.02772 0.24021 0.29588 1.15967 0.83046 0.89499 0.64810 1.00452 0.94148 0.96052 0.17710 0.04638 0.31289 1.17427 0.81395 0.75402 0.39136 0.88933 0.92577 0.82553 -0.22769 -0.16634 0.22409 1.17433 0.81390 0.76581 0.39449 0.91959 0.86189 0.82289 -0.08617 0.02055 0.23184 1.17435 0.81402 0.75423 0.58539 0.91888 0.96301 0.73881 0.14488 0.15385 0.19472 1.17436 0.81407 0.75054 0.55781 0.91896 0.93501 0.76212 0.07398 0.11113 0.23065 1.17441 0.81403 0.76946 0.36050 0.76969 0.95203 0.84358 -0.07403 -0.25594 0.23316 1.17433 0.81411 0.73726 0.66167 0.87213 0.78243 0.90629 0.01775 0.05534 0.24425 1.17437 0.81411 0.75430 0.55324 0.93801 0.92011 0.75976 0.10595 0.11622 0.22679 0.50166 0.19088 0.51133 0.22962 0.50581 0.20629 0.48514 0.15527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.039244 -0.206876 -0.204882 -0.306989 -0.048887 0.023887 0.395699 0.080882 -0.442143 -0.328629 0.413104 -0.265550 -0.362862 0.307457 0.259049 0.287906 0.359589 0.00000 2.53056358e+00 -3.49054803e-01 2.90250624e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4321 -0.8872 0.0007 6.4930 -86.8353 -79.5845 -81.4530 3.9350 -0.0040 -0.0003 -4.2110 3.0398 1.1712 3.9350 -0.0040 -0.0003 58.2852 7.0200 -0.0089 -16.2714 32.3205 0.0103 -34.4252 10.9609 -0.0027 -0.0007 -3375.9584 -724.7931 -81.8153 200.9083 -0.1176 85.5224 -0.0070 -0.0607 -0.0047 -651.4205 -553.2459 -144.1947 -0.0040 -0.0264 32.4824 0 -1042.9988038 5.786E-9 2.104E-4 -3.130779,2.2599953,0.8707837,2.925563,-0.0029959,-0.0002558 C01 [X(C7H4Cl1N3O2)] 2.5305636 -0.3490548 0.0002903 @ -0.000066721 0.000042121 -0.000001129 0.000235212 0.000334868 0.000036057 0.000119860 -0.000356784 0.000036216 0.000128810 -0.000452007 0.000017405 -0.000371763 0.000169409 -0.000017926 -0.000193860 0.000042755 -0.000103601 -0.000373251 0.000260161 0.000003311 0.000381138 0.000313643 0.000002163 -0.000245278 -0.000278243 0.000007648 0.000433594 -0.000310869 0.000001543 -0.000054881 -0.000261022 0.000025639 0.000220376 -0.000265540 -0.000013256 -0.000059577 0.000622125 0.000005673 0.000040048 0.000030132 -0.000000189 -0.000106911 0.000049102 -0.000000959 -0.000006875 -0.000073867 -0.000001619 -0.000079921 0.000134015 0.000003025 193.5467999999999 AuxInfo=1/0/N:13,10,9,11,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s8;s7;s6s9;s1s4s7;s10s11;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000096652 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.5467999999999 0 1 AuxInfo=1/0/N:13,10,9,11,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s8;s7;s6s9;s1s4s7;s10s11;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10962.inp" -scrdir="/scratch/" chk=000096652-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 000096652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 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| 0.000691 0.000225 0.004920 0.001201 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.645614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.0563672430 146 340 146 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 0 193.5467999999999 AuxInfo=1/0/N:13,10,9,11,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s8;s7;s6s9;s1s4s7;s10s11;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.722264 0.000000 7.938945 2.281268 0.000000 2.771482 6.874955 6.309167 0.000000 4.006421 6.083052 5.170650 1.384057 0.000000 7.144287 1.292504 1.291357 5.913428 4.980582 0.000000 2.905236 4.985964 5.034495 2.242149 2.363380 4.272243 0.000000 4.019482 4.773747 4.177448 2.163014 1.389056 3.757242 1.455902 0.000000 5.330334 3.631846 2.758939 3.556031 2.512276 2.473949 2.502138 1.420609 0.000000 3.609228 4.156440 4.834622 3.660584 3.697702 3.788931 1.428018 2.506447 2.914222 0.000000 5.667476 2.380634 2.386318 4.506316 3.719833 1.486170 2.786560 2.393280 1.397002 2.451481 0.000000 1.780308 6.394194 6.301870 1.378936 2.321460 5.638763 1.409709 2.255304 3.613340 2.626321 4.155103 0.000000 4.980623 2.764135 3.672482 4.578292 4.209134 2.506592 2.421170 2.831314 2.504146 1.392367 1.439724 3.803994 0.000000 6.227138 3.975212 2.433122 4.117621 2.844852 2.692236 3.506962 2.208224 1.092495 4.006358 2.174864 4.462066 3.491638 0.000000 3.409084 4.817757 5.804155 4.249262 4.562169 4.673829 2.198978 3.502117 4.008483 1.094263 3.453202 2.993478 2.168683 5.100604 0.000000 5.748517 2.387811 3.958764 5.635113 5.301182 2.674193 3.431559 3.921502 3.462168 2.176914 2.179966 4.765683 1.092242 4.351581 2.532310 0.000000 3.017358 7.879076 7.208803 1.020290 2.078207 6.887584 3.234448 3.130851 4.481923 4.634828 5.503914 2.151628 5.595635 4.921785 5.135562 6.647140 0.000000 C7H4ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:13,10,9,11,7,8,12,1,5,4,6,2,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:17ClO1O1NN2NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s3;;s5s7;s8;s7;s6s9;s1s4s7;s10s11;s9;s10;s13;s4;/rC:;;;;;;;;;;;;;;;;; 1.9307470 0.3581720 0.3021249 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= 21194 LenC2= 3702 LenP2D= 13002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.47D-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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1042.68257610454 -1042.55968113648 0.122894968062 -1042.94571044906 -0.386029312584 -1042.91117034307 0.034540105989 -1042.95945729647 -0.048286953398 -1042.99056495847 -0.031107662005 -1042.99601520097 -0.005450242495 -1042.99858553154 -0.002570330571 -1042.99867862616 -0.000093094618 -1042.99869097439 -0.000012348229 -1042.99878504734 -0.000094072955 -1042.99878395188 0.000001095465 -1042.99878531644 -0.000001364560 -1042.99878507204 0.000000244392 -1042.99878539534 -0.000000323294 -1042.99878544103 -0.000000045692 -1042.99878544232 -0.000000001285 -1042.99878544246 -0.000000000145 -1042.99878544246 -0.000000000002 -1042.99878544248 -0.000000000018 -1042.99878544 20 1.039210232115e+03 -4.068517664142e+03 1.179252279341e+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= 6.00D+02 1.33D+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= 5.78D+02 5.69D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 2.13D+00 3.19D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 2.95D-03 7.46D-03. 50 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 6.08D-07 8.73D-05. 19 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 5.88D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 1.86D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 275 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.775 4.150 123.538 0.007 0.003 42.620 396.210 22.428 370.297 0.017 0.012 62.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581.800S 2017-06-29T04:29:42.000+02:00 -100.75989 -18.80343 -18.80264 -14.21395 -14.12594 -14.06356 -10.02999 -9.98582 -9.97264 -9.95918 -9.95279 -9.94895 -9.94258 -9.23851 -7.06494 -7.04996 -7.04994 -1.11195 -1.01050 -0.95667 -0.84732 -0.82921 -0.77756 -0.75827 -0.71242 -0.68370 -0.61559 -0.56854 -0.56251 -0.52013 -0.49378 -0.48626 -0.47144 -0.45440 -0.44421 -0.44068 -0.42858 -0.42444 -0.38607 -0.35724 -0.35521 -0.34175 -0.32586 -0.28804 -0.27664 -0.27145 -0.26818 -0.25989 -0.24097 -0.22338 -0.14370 -0.09962 -0.05647 -0.04238 -0.02837 0.02514 0.05164 0.08203 0.08811 0.10616 0.12383 0.12957 0.13909 0.16810 0.17522 0.18029 0.19070 0.20743 0.22212 0.23408 0.26348 0.26390 0.27529 0.29043 0.30685 0.30795 0.33682 0.34355 0.35425 0.35558 0.36672 0.37103 0.38326 0.39577 0.39631 0.40591 0.41350 0.44655 0.45910 0.48505 0.49984 0.50466 0.51693 0.52688 0.54184 0.56434 0.57067 0.58156 0.60299 0.64671 0.65582 0.66166 0.66685 0.67415 0.68236 0.70178 0.72264 0.73455 0.77582 0.79937 0.82234 0.86243 0.88727 0.90789 0.94279 0.95725 1.00836 1.04401 1.08041 1.09024 1.09857 1.18876 1.26066 1.32685 1.37072 1.39291 1.44313 1.54833 1.74450 5.82915 5.84225 5.85674 8.82884 22.21124 22.47010 22.53992 22.54561 22.64250 22.68253 22.73816 31.33339 31.36758 31.49617 41.44580 41.55220 217.74466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N N C C C C C C C H H H H 0.039299 -0.206861 -0.204863 -0.307033 -0.048866 0.023856 0.395815 0.080866 -0.442187 -0.328679 0.413085 -0.265636 -0.362812 0.307442 0.259063 0.287910 0.359601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N N C C C C C C C 0.039299 -0.206861 -0.204863 0.052568 -0.048866 0.023856 0.395815 0.080866 -0.134745 -0.069616 0.413085 -0.265636 -0.074903 0.00000 2.54951354e+00 -1.59850114e-01 2.90985739e-04 1.92774661e+02 4.14964442e+00 1.23537927e+02 6.80719377e-03 2.71926522e-03 4.26202961e+01 -3.8482 -0.0018 -0.0017 0.0010 1.2612 9.5759 58.6489 73.3153 134.0849 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 58.6290 73.3125 134.0847 180.6069 220.0942 238.8411 329.1382 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