Gaussian 09 GINC-KIMIK2065 CBGUSER 000299306 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.5217999999999 0 1 AuxInfo=1/0/N:12,14,15,10,16,11,13,9,3,2,1,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:21ClClClSO1O1NNCC3C3CC3C3C3C3HHHHH/rB:;;;;;s1;s2;s7;s4s9;s5s8s9;s9;s6s7s8;s10;s14;s3s4s15;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6085.inp" -scrdir="/scratch/" chk=000299306.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 R21 R22 1 2 3 4 4 5 6 7 7 8 8 9 9 9 10 12 12 12 14 14 15 15 7 8 16 10 16 11 13 9 13 11 13 10 11 12 14 17 18 19 15 20 16 21 1.7058 1.6862 1.6816 1.7417 1.7473 1.1939 1.1931 1.5209 1.4529 1.4274 1.441 1.4844 1.5753 1.522 1.3665 1.1004 1.0998 1.1003 1.4409 1.0843 1.364 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 1 1 9 2 2 11 7 7 7 10 10 11 4 4 9 5 5 8 9 9 9 17 17 18 6 6 7 10 10 15 14 14 16 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 9 13 13 11 13 13 10 11 12 11 12 12 9 14 14 8 9 9 17 18 19 18 19 19 7 8 8 15 20 20 16 21 21 4 15 15 91.9565 116.4687 114.1995 111.191 123.1057 121.4881 115.1612 113.6432 102.2762 108.1877 109.0943 113.1993 109.8667 119.6694 110.8626 129.4659 125.0336 130.1371 104.8189 112.0371 111.3313 111.1117 106.4844 107.9169 107.7253 128.4275 127.2625 104.1577 113.311 125.1299 121.5591 112.7375 122.3802 124.8823 121.8128 127.0643 111.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 16 16 10 10 1 1 1 13 13 13 1 1 9 9 2 2 13 13 2 2 11 11 7 7 11 11 12 12 7 7 10 10 12 12 7 7 7 10 10 10 11 11 11 4 4 9 9 10 10 20 20 14 14 21 21 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 10 10 16 16 9 9 9 9 9 9 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 9 14 3 15 10 11 12 10 11 12 6 8 6 8 5 9 5 9 6 7 6 7 4 14 4 14 4 14 5 8 5 8 5 8 17 18 19 17 18 19 17 18 19 15 20 15 20 16 21 16 21 3 4 3 4 -179.4637 1.0077 179.6707 -0.7829 31.6283 149.0618 -94.9895 -101.541 15.8925 131.8412 35.7507 -148.5254 170.043 -14.233 -3.504 177.5667 -177.887 3.1836 7.9068 -167.8844 -177.6105 6.5984 112.5037 -68.067 -0.8978 178.5316 -123.5555 55.8738 170.0914 -11.0553 -69.2682 109.585 55.3656 -125.7811 -52.8776 66.2466 -173.678 -179.7529 -60.6287 59.4466 58.0192 177.1433 -62.7813 -0.9844 178.9588 179.5462 -0.5105 0.405 -179.5517 -179.5405 0.5028 179.8864 0.3695 -0.1582 -179.6751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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 21 21 21 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= 7503 NPrTT= 36393 LenC2= 6452 LenP2D= 20327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.61D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00295 0.00447 0.00685 0.01127 0.01239 0.01329 0.01858 0.02017 0.02223 0.02435 0.02541 0.03596 0.03996 0.05297 0.05709 0.05829 0.06812 0.08633 0.10919 0.14992 0.15723 0.16002 0.16053 0.16075 0.17700 0.18830 0.20517 0.21088 0.22895 0.23810 0.24862 0.24952 0.25079 0.25621 0.25981 0.26332 0.29272 0.30149 0.30368 0.31333 0.33558 0.33595 0.33669 0.33834 0.34403 0.35592 0.35646 0.36506 0.37288 0.37897 0.39365 0.39883 0.48318 0.51180 0.99816 1.08136 RFO step: Lambda=-3.39462709D-07. 1 2 3 0.00193963 0.00000477 0.00000000 0.00003582 0.00003556 0.00003556 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.44280 3.40324 3.37088 3.43120 3.40041 2.34592 2.33849 2.81136 2.65298 2.62977 2.75403 2.84072 3.02214 2.92804 2.62137 2.08500 2.08289 2.08287 2.72174 2.06361 2.61257 2.06179 1.55349 2.10327 2.06585 2.00890 2.16644 2.09832 2.01621 1.94945 1.74982 1.97416 1.94428 1.97032 1.86181 2.08593 1.94241 2.25196 2.26283 2.19032 1.82931 1.92339 1.91920 1.91625 1.90303 1.89099 1.91067 2.27888 2.21190 1.79204 1.99465 2.14989 2.13857 1.95894 2.16799 2.15626 2.09371 2.21395 1.97526 3.06947 0.00220 3.12077 0.00239 1.33075 -2.89116 -0.91511 -2.29522 -0.23395 1.74211 -0.29510 2.87463 -2.96329 0.20645 0.05677 -3.12483 3.12668 -0.05492 -0.12575 2.98917 3.08450 -0.08376 0.52262 -2.70815 -1.41831 1.63410 2.77052 -0.46026 -3.01879 0.16064 -0.95371 2.22572 1.20363 -1.90013 -0.86604 1.23229 -2.94763 -3.10110 -1.00277 1.10051 1.04098 3.13931 -1.04060 -0.00620 3.12214 -3.06451 0.06383 0.00813 -3.13299 -3.12031 0.02175 -3.12271 -0.00624 0.01841 3.13488 0.00004 0.00001 -0.00012 0.00016 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00012 0.00000 0.00009 0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00003 0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00059 -0.00003 0.00013 0.00026 0.00013 0.00016 0.00014 -0.00047 -0.00067 -0.00027 0.00014 0.00003 -0.00006 0.00010 -0.00002 -0.00002 -0.00004 -0.00003 -0.00008 0.00004 -0.00002 0.00000 -0.00012 0.00079 0.00093 0.00055 0.00012 -0.00007 -0.00001 0.00027 -0.00010 0.00007 -0.00061 -0.00007 0.00043 0.00010 0.00003 -0.00023 0.00020 -0.00024 0.00005 -0.00016 -0.00008 0.00001 0.00015 0.00003 0.00005 0.00016 -0.00001 -0.00013 0.00000 -0.00011 0.00012 0.00002 0.00006 -0.00008 -0.00010 0.00003 0.00006 -0.00070 0.00034 -0.00029 0.00027 -0.00364 -0.00430 -0.00383 0.00297 0.00232 0.00278 0.00577 0.00433 -0.00069 -0.00213 -0.00082 -0.00062 0.00021 0.00040 0.00062 0.00198 -0.00037 0.00099 -0.00139 -0.00261 -0.00106 -0.00228 -0.00113 -0.00234 -0.00134 -0.00154 -0.00134 -0.00154 -0.00153 -0.00173 0.00059 0.00062 0.00064 0.00021 0.00025 0.00027 0.00074 0.00077 0.00079 -0.00086 0.00023 0.00027 0.00136 0.00108 0.00070 0.00000 -0.00038 -0.00018 -0.00079 0.00020 -0.00042 0.00016 0.00004 -0.00042 0.00049 -0.00013 -0.00010 -0.00013 -0.00020 -0.00009 0.00024 0.00075 0.00002 0.00055 0.00008 0.00001 -0.00001 0.00003 -0.00001 0.00009 0.00001 0.00003 0.00002 -0.00003 0.00008 0.00063 0.00035 0.00004 -0.00003 0.00004 0.00014 0.00008 -0.00018 0.00015 -0.00004 -0.00015 -0.00031 -0.00013 0.00047 0.00016 0.00000 -0.00017 -0.00004 -0.00021 -0.00001 -0.00006 0.00017 0.00015 0.00045 -0.00028 -0.00019 0.00008 -0.00002 -0.00006 -0.00004 0.00001 0.00003 0.00004 -0.00015 0.00012 0.00041 -0.00006 0.00034 -0.00007 -0.00236 -0.00208 -0.00228 0.00010 0.00037 0.00018 0.00135 0.00196 -0.00089 -0.00028 -0.00013 -0.00060 0.00070 0.00023 0.00141 0.00085 0.00061 0.00005 0.00020 0.00073 -0.00006 0.00046 0.00004 0.00057 -0.00081 -0.00037 -0.00054 -0.00010 -0.00059 -0.00015 -0.00112 -0.00135 -0.00130 -0.00113 -0.00136 -0.00131 -0.00120 -0.00143 -0.00138 0.00018 0.00009 -0.00030 -0.00039 -0.00024 -0.00038 -0.00015 -0.00030 -0.00026 0.00018 -0.00012 0.00033 -0.00043 0.00002 -0.00029 0.00075 0.00000 0.00006 0.00001 -0.00068 -0.00077 -0.00001 0.00088 0.00005 0.00050 0.00019 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00015 0.00110 0.00179 0.00106 0.00016 -0.00010 0.00006 0.00042 -0.00003 -0.00012 -0.00047 -0.00011 0.00029 -0.00020 -0.00009 0.00024 0.00034 -0.00026 -0.00008 -0.00020 -0.00029 0.00000 0.00009 0.00020 0.00020 0.00063 -0.00027 -0.00033 0.00008 -0.00013 0.00006 -0.00002 0.00007 -0.00005 -0.00006 -0.00012 0.00018 -0.00028 0.00027 0.00004 0.00020 -0.00599 -0.00637 -0.00610 0.00304 0.00267 0.00294 0.00710 0.00626 -0.00154 -0.00238 -0.00095 -0.00122 0.00090 0.00063 0.00202 0.00284 0.00024 0.00105 -0.00119 -0.00188 -0.00113 -0.00182 -0.00109 -0.00178 -0.00216 -0.00193 -0.00188 -0.00165 -0.00212 -0.00189 -0.00053 -0.00073 -0.00066 -0.00092 -0.00112 -0.00105 -0.00046 -0.00066 -0.00059 -0.00068 0.00032 -0.00003 0.00097 0.00084 0.00031 -0.00015 -0.00068 -0.00044 -0.00061 0.00008 -0.00009 3.44237 3.40325 3.37058 3.43195 3.40041 2.34598 2.33850 2.81068 2.65220 2.62976 2.75492 2.84077 3.02264 2.92823 2.62135 2.08497 2.08288 2.08283 2.72174 2.06365 2.61258 2.06182 1.55334 2.10437 2.06764 2.00995 2.16660 2.09822 2.01626 1.94987 1.74979 1.97404 1.94381 1.97020 1.86210 2.08574 1.94232 2.25220 2.26316 2.19006 1.82922 1.92319 1.91891 1.91625 1.90312 1.89119 1.91088 2.27951 2.21163 1.79170 1.99473 2.14976 2.13863 1.95892 2.16805 2.15621 2.09365 2.21383 1.97543 3.06918 0.00248 3.12081 0.00259 1.32476 -2.89753 -0.92121 -2.29218 -0.23128 1.74504 -0.28801 2.88089 -2.96483 0.20406 0.05581 -3.12605 3.12758 -0.05428 -0.12373 2.99200 3.08474 -0.08271 0.52144 -2.71003 -1.41943 1.63229 2.76943 -0.46203 -3.02095 0.15871 -0.95559 2.22407 1.20151 -1.90201 -0.86658 1.23155 -2.94829 -3.10202 -1.00388 1.09946 1.04051 3.13865 -1.04119 -0.00688 3.12246 -3.06454 0.06480 0.00897 -3.13267 -3.12046 0.02108 -3.12315 -0.00686 0.01850 3.13479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000033 0.009209 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.006893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 6 7 7 8 8 9 9 9 10 12 12 12 14 14 15 15 7 8 16 10 16 11 13 9 13 11 13 10 11 12 14 17 18 19 15 20 16 21 1.8219 1.8009 1.7838 1.8157 1.7994 1.2414 1.2375 1.4877 1.4039 1.3916 1.4574 1.5032 1.5992 1.5495 1.3872 1.1033 1.1022 1.1022 1.4403 1.092 1.3825 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 1 1 9 2 2 11 7 7 7 10 10 11 4 4 9 5 5 8 9 9 9 17 17 18 6 6 7 10 10 15 14 14 16 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 9 13 13 11 13 13 10 11 12 11 12 12 9 14 14 8 9 9 17 18 19 18 19 19 7 8 8 15 20 20 16 21 21 4 15 15 89.0085 120.5084 118.3646 115.1013 124.1279 120.2248 115.5201 111.6953 100.2573 113.111 111.3989 112.8907 106.6739 119.5151 111.2919 129.0277 129.6503 125.4961 104.8116 110.2022 109.9623 109.7929 109.0354 108.3455 109.4735 130.5701 126.7328 102.6761 114.2852 123.1794 122.5309 112.2388 124.2165 123.5447 119.9608 126.85 113.1739 -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 = 0.0001|-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 = 0.0001 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 16 16 10 10 1 1 1 13 13 13 1 1 9 9 2 2 13 13 2 2 11 11 7 7 11 11 12 12 7 7 10 10 12 12 7 7 7 10 10 10 11 11 11 4 4 9 9 10 10 20 20 14 14 21 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 10 10 16 16 9 9 9 9 9 9 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 9 14 3 15 10 11 12 10 11 12 6 8 6 8 5 9 5 9 6 7 6 7 4 14 4 14 4 14 5 8 5 8 5 8 17 18 19 17 18 19 17 18 19 15 20 15 20 16 21 16 21 3 4 3 175.8675 0.1261 178.8069 0.1367 76.2461 -165.6515 -52.4321 -131.5064 -13.4041 99.8154 -16.9083 164.7042 -169.7839 11.8285 3.2525 -179.0398 179.1457 -3.1465 -7.2052 171.2666 176.7289 -4.7993 29.9442 -155.1656 -81.263 93.6272 158.739 -26.3708 -172.964 9.2038 -54.6435 127.5242 68.9629 -108.8693 -49.6207 70.6048 -168.8865 -177.6798 -57.4543 63.0543 59.6436 179.8691 -59.6222 -0.3554 178.8856 -175.5837 3.6573 0.4658 -179.5071 -178.7807 1.2464 -178.918 -0.3578 1.0551 -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 = 0.0|-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|-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 0 0 0 0 294.5217999999999 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21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74388 1.22395 0.97488 1.01049 1.11355 0.88871 1.79703 1.78778 1.80184 0.22743 0.22864 0.22720 0.85643 0.73450 0.91542 0.76423 0.60905 0.89232 0.74390 1.22393 0.97498 1.01064 1.12052 0.87398 1.79246 1.79297 1.80050 0.22816 0.22776 0.22723 0.79521 0.80539 0.89957 0.67898 0.67445 0.84582 0.74382 1.22403 0.97463 1.00910 1.09728 0.90981 1.79198 1.79751 1.79934 0.22746 0.22694 0.22734 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1.17434 0.81419 0.75242 0.43454 0.93218 0.88143 0.82406 0.13971 -0.03232 0.16060 1.17425 0.81408 0.75277 0.66932 0.83315 0.91915 0.89855 0.06776 0.13338 0.24610 0.50893 0.24570 0.51012 0.25455 0.50674 0.23932 0.51487 0.20515 0.51258 0.21662 -2.1670 1.3998 2.2138 3.3995 -117.4945 -123.0071 -119.8665 -8.3302 3.5145 8.8311 2.6282 -2.8844 0.2562 -8.3302 3.5145 8.8311 40.6689 61.8934 35.6582 2.0203 7.7480 17.3578 15.3600 15.6255 0.1050 11.6071 -3907.6022 -1635.9273 -834.3495 -278.0786 53.4756 -196.2313 -47.5059 52.0105 -59.0466 -917.3010 -841.0190 -419.2529 32.9244 -4.5763 -72.6329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.5217999999999 AuxInfo=1/0/N:12,14,15,10,16,11,13,9,3,2,1,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:21ClClClSO1O1NNCC3C3CC3C3C3C3HHHHH/rB:;;;;;s1;s2;s7;s4s9;s5s8s9;s9;s6s7s8;s10;s14;s3s4s15;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584258 0.000000 6.610341 8.322142 0.000000 3.877251 5.537820 3.102546 0.000000 5.285936 3.239342 6.553430 4.187306 0.000000 3.165596 3.158798 7.922566 4.875255 4.744378 0.000000 1.821850 3.956051 6.115781 3.051439 3.575421 2.400425 0.000000 3.961446 1.800914 7.075742 4.110283 2.383779 2.410917 2.234457 0.000000 2.878251 4.137973 5.711999 2.871568 2.530659 3.640853 1.487706 2.373198 0.000000 3.490410 5.161912 4.285274 1.815714 3.093836 4.739879 2.475167 3.511438 1.503242 0.000000 4.123362 2.827017 6.357372 3.589836 1.241409 3.587618 2.370271 1.391615 1.599248 2.563517 0.000000 3.300315 4.970584 6.777921 4.211990 3.129039 4.465179 2.534495 3.326084 1.549454 2.544121 2.525940 0.000000 2.778537 2.830131 7.058284 3.962295 3.614206 1.237475 1.403894 1.457372 2.440537 3.589548 2.409989 3.392454 0.000000 4.578208 6.258280 4.074839 2.655228 3.633233 6.092128 3.786993 4.686370 2.609621 1.387168 3.513459 3.052794 4.918017 0.000000 5.454098 7.206196 2.837467 2.665933 4.683616 7.029195 4.792736 5.729155 3.834900 2.375299 4.636122 4.466606 5.915970 1.440281 0.000000 5.245361 6.988154 1.783791 1.799418 4.977201 6.623267 4.598621 5.588248 4.002441 2.534097 4.742950 5.008832 5.630539 2.343709 1.382514 0.000000 3.438421 4.652228 7.762414 5.022047 3.417909 4.108146 2.725981 3.178307 2.190638 3.490243 2.743128 1.103335 3.201422 4.134277 5.544412 6.007888 0.000000 3.017702 5.933287 6.727929 4.361218 4.151685 4.947242 2.881432 4.218460 2.186735 2.783873 3.504427 1.102219 3.980402 3.115075 4.428125 5.011664 1.795971 0.000000 4.369392 5.303130 6.891041 4.619821 2.876000 5.358657 3.466401 3.822140 2.184554 2.824686 2.736316 1.102208 4.226724 2.901928 4.332978 5.110889 1.788223 1.799932 0.000000 5.032625 6.584979 5.031432 3.712233 3.706306 6.577009 4.285513 5.041201 2.943079 2.185115 3.765262 2.835522 5.377757 1.092015 2.226764 3.368586 3.900476 2.881835 2.359925 0.000000 6.423899 8.171450 3.098877 3.718460 5.463558 8.102872 5.838999 6.731285 4.808305 3.403121 5.566168 5.247116 6.974969 2.243233 1.091053 2.183754 6.342532 5.141229 4.960888 2.641178 0.000000 0.5316759 0.2143789 0.1947336 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= 187 187 187 187 187 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 7503 NPrTT= 36393 LenC2= 6379 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.40D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 186 186 186 186 186 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2344.40915993174 -2343.47737978485 0.931780146895 -2344.31985254426 -0.842472759414 -2344.82770409054 -0.507851546279 -2344.83739598052 -0.009691889984 -2344.87409737699 -0.036701396473 -2344.87701973882 -0.002922361825 -2344.87841536398 -0.001395625156 -2344.87845871864 -0.000043354660 -2344.87846938044 -0.000010661806 -2344.87847255779 -0.000003177350 -2344.87859176754 -0.000119209753 -2344.87859213871 -0.000000371161 -2344.87859199481 0.000000143901 -2344.87859219719 -0.000000202385 -2344.87859220987 -0.000000012684 -2344.87859221032 -0.000000000450 -2344.87859221032 0.000000000008 -2344.87859221038 -0.000000000064 -2344.87859221038 0.000000000000 -2344.87859221 20 2.338802535773e+03 -8.817066842703e+03 2.499076044305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522796. IVT= 143428 IEndB= 143428 NGot= 402653184 MDV= 192313001 LenX= 192313001 LenY= 192271756 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52574398e-01 5.50734317e-01 8.70981283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.020906717 0.053651880 -0.018778445 0.031945240 -0.031815528 -0.020781526 -0.038185793 -0.030691030 -0.022493068 0.009247033 -0.040043226 -0.016143673 -0.007825466 -0.066939885 0.038861367 0.033965219 0.030281321 -0.055426087 0.027719061 -0.052536774 -0.001268765 -0.034901995 0.034477485 0.027311838 0.015345480 -0.004235797 0.004874749 0.006709532 0.004288960 0.006926935 0.018003072 0.071204942 -0.042893255 0.000764220 0.001711220 0.015258333 -0.034513867 -0.025464020 0.062236007 -0.021976902 0.009805310 0.003019226 0.002289563 0.021865756 0.010098143 0.018283906 0.020665055 0.012370526 0.002918954 -0.000844448 -0.002622651 -0.003019744 0.002269383 -0.001717720 -0.001677066 -0.002216875 -0.000509324 0.001547860 0.003276811 0.002434742 -0.005731588 0.001289463 -0.000757351 0.071204942 0.026613550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2344.91983093103 -2344.91992978687 -0.000098855834 -2344.91992608305 0.000003703819 -2344.91993267512 -0.000006592071 -2344.91993281950 -0.000000144377 -2344.91993297774 -0.000000158244 -2344.91993298847 -0.000000010730 -2344.91993298929 -0.000000000819 -2344.91993298946 -0.000000000175 -2344.91993298954 -0.000000000079 -2344.91993298943 0.000000000116 -2344.91993299 11 2.337496971784e+03 -8.706188422557e+03 2.444504526019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522796. IVT= 143428 IEndB= 143428 NGot= 402653184 MDV= 192313001 LenX= 192313001 LenY= 192271756 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.763322 -100.758670 -100.739124 -88.150511 -18.800552 -18.790367 -14.123648 -14.110789 -10.080034 -10.062096 -10.029583 -10.004008 -9.970895 -9.944856 -9.942229 -9.935635 -9.239567 -9.235153 -9.217837 -7.751607 -7.069863 -7.064927 -7.049765 -7.049547 -7.045809 -7.045215 -7.044176 -7.029438 -7.029247 -5.773805 -5.768898 -5.762709 -1.031541 -1.006495 -0.948708 -0.900996 -0.853405 -0.809056 -0.799070 -0.762562 -0.737332 -0.707961 -0.671216 -0.648190 -0.601466 -0.571119 -0.539701 -0.522051 -0.499753 -0.482673 -0.463260 -0.453743 -0.436097 -0.419625 -0.410706 -0.406384 -0.404239 -0.396782 -0.381443 -0.376840 -0.374270 -0.373196 -0.344274 -0.331710 -0.325185 -0.313719 -0.312856 -0.306879 -0.296905 -0.281710 -0.267111 -0.259886 -0.255954 -0.246334 -0.228070 -0.148553 -0.119892 -0.092850 -0.078098 -0.047968 -0.034871 -0.026254 -0.005959 0.034417 0.065062 0.077839 0.081133 0.099679 0.116412 0.129879 0.135018 0.137023 0.145670 0.163157 0.172099 0.200858 0.214648 0.226140 0.232185 0.237311 0.249631 0.257517 0.272788 0.283029 0.288183 0.304926 0.315349 0.319426 0.324783 0.335549 0.356718 0.367538 0.373649 0.379499 0.398944 0.404248 0.417166 0.430854 0.444630 0.453996 0.471125 0.481482 0.501293 0.507461 0.515695 0.523640 0.527698 0.543060 0.555866 0.568693 0.590047 0.602691 0.623285 0.633291 0.650899 0.656842 0.667622 0.676774 0.682810 0.699056 0.704740 0.715417 0.741387 0.770582 0.778845 0.785820 0.788834 0.809021 0.847336 0.855156 0.870009 0.875337 0.889028 0.911071 0.938080 0.946391 0.999345 1.021017 1.063187 1.075010 1.097955 1.113813 1.152922 1.170889 1.221943 1.356674 1.392021 1.440979 1.621535 1.679387 5.070947 5.092087 5.225849 5.815570 5.833774 5.836935 5.844927 5.860571 5.861861 5.869434 5.877134 5.889457 7.461812 8.535465 8.615371 8.816852 22.287948 22.351978 22.411629 22.471182 22.567172 22.580006 22.643677 22.714330 31.384758 31.455803 41.495078 41.508580 191.735892 217.393925 217.483663 217.723354 137.017417 137.017387 137.016871 121.095802 29.116644 29.116993 22.045165 22.046481 15.958335 15.955814 15.958403 15.956137 15.954064 15.954955 15.955385 15.955411 21.401477 21.401165 21.398552 18.392759 20.477795 20.478172 20.502845 20.503328 20.501861 20.502874 20.478698 20.498567 20.498450 17.454269 17.460655 17.471434 2.256577 2.654266 2.327556 2.293478 1.958755 2.552559 2.707116 2.283057 2.689441 2.028688 1.841505 1.812723 1.798263 2.003798 1.744126 1.727533 1.456627 1.777336 1.575105 2.221686 1.727188 2.257896 1.526168 2.272971 1.583583 1.683300 1.521682 1.440944 1.394968 1.539462 1.976014 2.126916 2.213239 2.015343 2.436634 2.457024 2.415999 2.356341 2.361380 2.329925 1.831525 2.337290 1.688333 3.057520 3.121194 2.220458 1.926835 2.856677 2.194882 2.343152 1.652489 2.186440 1.746489 1.559552 2.252710 1.828328 1.667514 1.406007 1.249719 1.643502 1.598877 1.874004 1.571259 1.840778 1.893497 1.307066 1.805397 1.504499 1.586531 1.680686 1.532526 1.688049 1.521193 1.583396 2.591606 2.079477 1.774950 1.878284 1.603127 2.107951 2.096849 2.153062 2.146162 2.060793 2.159817 2.713796 2.286805 3.176162 2.096039 2.773516 2.443412 2.990610 2.723482 2.930937 2.693953 2.502937 2.494742 2.358243 2.714126 2.462648 2.306968 2.695392 2.987911 3.000369 2.830613 3.022027 2.893883 2.803212 3.007725 2.754400 2.588128 2.748117 2.718462 2.840172 2.911518 2.935660 2.880671 2.888104 3.015208 2.970167 2.995769 3.129415 3.012139 3.000587 3.265099 3.156034 3.099636 2.684463 3.547812 2.918633 3.217044 3.220517 2.789179 3.182386 3.625299 4.304434 5.115953 5.166690 13.838406 13.888326 13.877402 16.504481 16.511102 16.522424 16.513804 16.522869 16.515051 16.578581 16.548063 16.504237 29.835134 34.716536 34.748210 34.882310 57.403197 57.398357 57.401132 57.400741 57.411170 57.396873 57.394892 57.389027 80.069501 80.071476 105.845664 105.842252 495.358274 561.636495 561.734165 561.974907 2.337496971784D+03 PT3097S 2018-04-20T04:13:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl S O O N N C C C C C C C C H H H H H 0.202651 0.283543 0.086671 0.384891 -0.117769 -0.127886 -0.490602 -0.591726 0.219997 -0.137568 0.201339 -0.684418 0.343471 -0.268362 -0.081151 -0.508498 0.245373 0.235322 0.253940 0.279984 0.270799 0.00000 -18.79037 -14.12365 -14.11079 -10.08003 -10.06210 -10.02958 -10.00401 -9.97089 -9.94486 -9.94223 -9.93564 -9.23957 -9.23515 -9.21784 -7.75161 -7.06986 -7.06493 -7.04977 -7.04955 -7.04581 -7.04521 -7.04418 -7.02944 -7.02925 -5.77380 -5.76890 -5.76271 -1.03154 -1.00650 -0.94871 -0.90100 -0.85340 -0.80906 -0.79907 -0.76256 -0.73733 -0.70796 -0.67122 -0.64819 -0.60147 -0.57112 -0.53970 -0.52205 -0.49975 -0.48267 -0.46326 -0.45374 -0.43610 -0.41963 -0.41071 -0.40638 -0.40424 -0.39678 -0.38144 -0.37684 -0.37427 -0.37320 -0.34427 -0.33171 -0.32518 -0.31372 -0.31286 -0.30688 -0.29691 -0.28171 -0.26711 -0.25989 -0.25595 -0.24633 -0.22807 -0.14855 -0.11989 -0.09285 -0.07810 -0.04797 -0.03487 -0.02625 -0.00596 0.03442 0.06506 0.07784 0.08113 0.09968 0.11641 0.12988 0.13502 0.13702 0.14567 0.16316 0.17210 0.20086 0.21465 0.22614 0.23218 0.23731 0.24963 0.25752 0.27279 0.28303 0.28818 0.30493 0.31535 0.31943 0.32478 0.33555 0.35672 0.36754 0.37365 0.37950 0.39894 0.40425 0.41717 0.43085 0.44463 0.45400 0.47113 0.48148 0.50129 0.50746 0.51569 0.52364 0.52770 0.54306 0.55587 0.56869 0.59005 0.60269 0.62329 0.63329 0.65090 0.65684 0.66762 0.67677 0.68281 0.69906 0.70474 0.71542 0.74139 0.77058 0.77885 0.78582 0.78883 0.80902 0.84734 0.85516 0.87001 0.87534 0.88903 0.91107 0.93808 0.94639 0.99935 1.02102 1.06319 1.07501 1.09796 1.11381 1.15292 1.17089 1.22194 1.35667 1.39202 1.44098 1.62154 1.67939 5.07095 5.09209 5.22585 5.81557 5.83377 5.83693 5.84493 5.86057 5.86186 5.86943 5.87713 5.88946 7.46181 8.53547 8.61537 8.81685 22.28795 22.35198 22.41163 22.47118 22.56717 22.58001 22.64368 22.71433 31.38476 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74391 1.22391 0.97533 1.01080 1.11816 0.88497 1.80487 1.77561 1.80412 0.22715 0.23017 0.22728 0.95129 0.57065 0.94055 0.96710 0.40603 0.96002 0.74392 1.22389 0.97548 1.01061 1.12370 0.87516 1.79145 1.78848 1.80437 0.22853 0.22868 0.22718 0.77707 0.74026 0.94522 0.70725 0.63493 0.94890 0.74385 1.22399 0.97502 1.00947 1.09836 0.91949 1.79043 1.80222 1.79444 0.22805 0.22756 0.22752 0.76888 0.91444 0.82245 0.70793 0.94492 0.77386 0.74110 1.22725 0.97915 1.00567 1.10163 0.85887 1.79117 1.80627 1.79685 0.21139 0.20930 0.21025 0.61344 0.80329 0.69062 0.32499 0.80647 0.47596 1.13257 0.85907 0.98442 0.84721 1.19094 1.10914 1.06445 0.38477 0.27060 0.31386 1.13256 0.85910 0.98471 0.83968 1.09502 1.22869 1.04697 0.28928 0.39185 0.29798 1.15951 0.83070 0.82963 0.85727 1.04398 0.82062 1.10077 0.24753 0.29590 0.29925 1.15952 0.83068 0.83933 0.82384 0.98444 0.92053 1.07582 0.27854 0.27962 0.31124 1.17444 0.81375 0.73502 0.58758 0.87804 0.82982 0.83446 0.04273 0.00820 -0.04280 1.17439 0.81393 0.74036 0.58867 0.90016 0.86327 0.81624 -0.11670 0.30970 -0.03910 1.17454 0.81402 0.79043 0.22699 0.80775 0.87797 0.79586 0.05133 0.08843 0.10075 1.17422 0.81425 0.72615 0.71449 0.94315 0.92146 0.85319 0.22492 0.19481 0.12846 1.17446 0.81440 0.79357 0.08984 0.84824 0.81925 0.83223 0.08405 0.08535 0.10909 1.17437 0.81410 0.75234 0.54400 0.88954 0.78705 0.94194 0.01175 0.21177 0.13303 1.17437 0.81420 0.75511 0.44694 0.93486 0.80551 0.88189 0.11735 0.21736 -0.09139 1.17448 0.81404 0.74827 0.72781 0.78219 0.87347 0.88537 0.06476 0.29153 0.07670 0.50746 0.24650 0.50575 0.24136 0.50685 0.24197 0.51055 0.23343 0.50752 0.22297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl S O O N N C C C C C C C C H H H H H 0.178093 0.224904 0.027116 0.346319 -0.157021 -0.165831 -0.485151 -0.503560 0.138772 -0.050919 0.271925 -0.695104 0.349528 -0.259887 -0.056216 -0.438617 0.246041 0.252890 0.251181 0.256022 0.269516 0.00000 -8.37051269e-01 6.32959801e-01 1.27990564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1276 1.6088 3.2532 4.2069 -122.2149 -122.0216 -118.2461 -3.1555 1.5328 8.6403 -1.3874 -1.1940 2.5814 -3.1555 1.5328 8.6403 9.0593 -0.7287 83.8480 27.2926 -30.0789 61.5517 -3.5787 1.7129 12.0357 12.1834 -4629.1918 -1331.4944 -1058.3053 -30.5233 -182.2021 25.8949 50.5876 -186.5336 64.2918 -996.5005 -958.5934 -431.5358 49.2330 -73.6021 14.6768 0 -2344.919933 6.463E-9 6.984E-5 -1.0314739,-0.887745,1.9192189,-2.3460018,1.1395917,6.4238587 C01 [X(C8H5Cl3N2O2S1)] -0.8370513 0.6329598 1.2799056 @ -0.000055521 0.000031506 -0.000045459 0.000012575 -0.000007865 0.000007414 0.000087489 0.000014587 0.000084681 -0.000058866 -0.000027315 -0.000197125 -0.000010452 0.000009014 0.000022260 0.000018189 -0.000026576 0.000041680 0.000049161 -0.000076556 0.000107474 0.000019779 -0.000066985 -0.000006631 0.000023674 0.000121033 -0.000133603 0.000039286 0.000083089 0.000182328 -0.000034045 -0.000157630 0.000005034 0.000042316 0.000046598 0.000152107 -0.000036451 0.000168928 -0.000132302 -0.000018310 -0.000150944 -0.000005409 -0.000034578 0.000074283 0.000027149 -0.000010674 -0.000036051 -0.000058360 -0.000004612 -0.000006964 -0.000024239 -0.000007653 -0.000016013 -0.000026262 -0.000014175 0.000001735 -0.000024346 0.000003374 0.000030775 0.000016177 -0.000010506 -0.000008646 0.000007431 294.5217999999999 AuxInfo=1/0/N:12,14,15,10,16,11,13,9,3,2,1,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:21ClClClSO1O1NNCC3C3CC3C3C3C3HHHHH/rB:;;;;;s1;s2;s7;s4s9;s5s8s9;s9;s6s7s8;s10;s14;s3s4s15;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299306 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H5Cl3N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.5217999999999 0 1 AuxInfo=1/0/N:12,14,15,10,16,11,13,9,3,2,1,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:21ClClClSO1O1NNCC3C3CC3C3C3C3HHHHH/rB:;;;;;s1;s2;s7;s4s9;s5s8s9;s9;s6s7s8;s10;s14;s3s4s15;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6880.inp" -scrdir="/scratch/" chk=000299306-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 000299306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000072 0.019497 0.006268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.190132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.2669639592 202 452 202 75 75 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.5217999999999 AuxInfo=1/0/N:12,14,15,10,16,11,13,9,3,2,1,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:21ClClClSO1O1NNCC3C3CC3C3C3C3HHHHH/rB:;;;;;s1;s2;s7;s4s9;s5s8s9;s9;s6s7s8;s10;s14;s3s4s15;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584258 0.000000 6.610341 8.322142 0.000000 3.877251 5.537820 3.102547 0.000000 5.285937 3.239342 6.553430 4.187305 0.000000 3.165596 3.158799 7.922566 4.875255 4.744379 0.000000 1.821850 3.956051 6.115781 3.051438 3.575421 2.400426 0.000000 3.961447 1.800914 7.075742 4.110282 2.383780 2.410917 2.234457 0.000000 2.878252 4.137973 5.711999 2.871568 2.530659 3.640853 1.487706 2.373198 0.000000 3.490410 5.161911 4.285274 1.815713 3.093836 4.739880 2.475167 3.511438 1.503243 0.000000 4.123363 2.827018 6.357372 3.589836 1.241409 3.587619 2.370271 1.391615 1.599248 2.563517 0.000000 3.300315 4.970584 6.777921 4.211990 3.129039 4.465179 2.534495 3.326084 1.549454 2.544121 2.525940 0.000000 2.778537 2.830131 7.058284 3.962295 3.614206 1.237475 1.403894 1.457372 2.440537 3.589548 2.409989 3.392455 0.000000 4.578209 6.258279 4.074839 2.655228 3.633232 6.092128 3.786992 4.686370 2.609620 1.387168 3.513458 3.052794 4.918016 0.000000 5.454098 7.206195 2.837467 2.665933 4.683616 7.029195 4.792735 5.729155 3.834899 2.375298 4.636122 4.466606 5.915969 1.440281 0.000000 5.245361 6.988154 1.783790 1.799418 4.977201 6.623268 4.598621 5.588248 4.002441 2.534097 4.742950 5.008833 5.630538 2.343709 1.382514 0.000000 3.438421 4.652229 7.762414 5.022046 3.417909 4.108146 2.725981 3.178308 2.190638 3.490244 2.743128 1.103335 3.201423 4.134277 5.544412 6.007888 0.000000 3.017702 5.933287 6.727929 4.361218 4.151684 4.947242 2.881432 4.218460 2.186735 2.783874 3.504426 1.102218 3.980401 3.115075 4.428125 5.011665 1.795971 0.000000 4.369393 5.303130 6.891041 4.619821 2.876000 5.358658 3.466401 3.822141 2.184554 2.824687 2.736316 1.102208 4.226724 2.901928 4.332977 5.110890 1.788223 1.799932 0.000000 5.032626 6.584979 5.031432 3.712233 3.706307 6.577010 4.285513 5.041202 2.943079 2.185116 3.765262 2.835523 5.377757 1.092015 2.226763 3.368586 3.900476 2.881836 2.359925 0.000000 6.423898 8.171450 3.098876 3.718460 5.463558 8.102873 5.838999 6.731285 4.808304 3.403121 5.566168 5.247116 6.974968 2.243233 1.091053 2.183754 6.342532 5.141229 4.960888 2.641178 0.000000 C8H5Cl3N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.5217999999999 AuxInfo=1/0/N:12,14,15,10,16,11,13,9,3,2,1,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:21ClClClSO1O1NNCC3C3CC3C3C3C3HHHHH/rB:;;;;;s1;s2;s7;s4s9;s5s8s9;s9;s6s7s8;s10;s14;s3s4s15;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5316758 0.2143789 0.1947336 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= 7503 NPrTT= 36393 LenC2= 6379 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.40D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 186 186 186 186 186 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2344.43541727984 -2342.92877684325 1.506640436583 -2344.16388631015 -1.235109466892 -2344.87194642610 -0.708060115956 -2344.87082059913 0.001125826970 -2344.91026149852 -0.039440899393 -2344.91798157195 -0.007720073429 -2344.91961976208 -0.001638190122 -2344.91971670133 -0.000096939254 -2344.91973908206 -0.000022380726 -2344.91974550393 -0.000006421878 -2344.91999940743 -0.000253903495 -2344.91999928863 0.000000118801 -2344.91999931904 -0.000000030416 -2344.91999978342 -0.000000464378 -2344.91999988273 -0.000000099311 -2344.91999988639 -0.000000003657 -2344.91999988654 -0.000000000155 -2344.91999988656 -0.000000000019 -2344.91999988653 0.000000000038 -2344.91999989 20 2.337496738052e+03 -8.706187902385e+03 2.444504200487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523120. IVT= 143752 IEndB= 143752 NGot= 402653184 MDV= 192312677 LenX= 192312677 LenY= 192271432 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= 20503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214386032. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.44D-14 1.52D-09 XBig12= 6.09D+02 1.57D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.44D-14 1.52D-09 XBig12= 1.41D+02 2.99D+00. 63 vectors produced by pass 2 Test12= 1.44D-14 1.52D-09 XBig12= 1.11D+00 1.14D-01. 63 vectors produced by pass 3 Test12= 1.44D-14 1.52D-09 XBig12= 2.75D-03 8.94D-03. 62 vectors produced by pass 4 Test12= 1.44D-14 1.52D-09 XBig12= 1.80D-06 1.25D-04. 21 vectors produced by pass 5 Test12= 1.44D-14 1.52D-09 XBig12= 2.49D-10 1.85D-06. 3 vectors produced by pass 6 Test12= 1.44D-14 1.52D-09 XBig12= 4.58D-14 6.75D-08. 1 vectors produced by pass 7 Test12= 1.44D-14 1.52D-09 XBig12= 9.17D-17 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 339 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.648 -5.044 136.284 -15.381 -5.897 136.614 414.589 -2.995 285.186 -58.581 -40.444 303.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.700S 2018-04-20T04:18:44.000+02:00 -100.76331 -100.75868 -100.73914 -88.15051 -18.80056 -18.79037 -14.12364 -14.11080 -10.08004 -10.06210 -10.02959 -10.00401 -9.97090 -9.94486 -9.94223 -9.93563 -9.23956 -9.23516 -9.21785 -7.75161 -7.06985 -7.06494 -7.04975 -7.04953 -7.04582 -7.04523 -7.04419 -7.02945 -7.02926 -5.77381 -5.76890 -5.76271 -1.03154 -1.00650 -0.94871 -0.90100 -0.85341 -0.80906 -0.79907 -0.76256 -0.73733 -0.70796 -0.67122 -0.64819 -0.60147 -0.57112 -0.53970 -0.52205 -0.49975 -0.48267 -0.46326 -0.45375 -0.43610 -0.41963 -0.41071 -0.40638 -0.40424 -0.39678 -0.38144 -0.37684 -0.37427 -0.37320 -0.34427 -0.33171 -0.32519 -0.31372 -0.31286 -0.30688 -0.29692 -0.28171 -0.26711 -0.25989 -0.25596 -0.24634 -0.22807 -0.14856 -0.11989 -0.09285 -0.07810 -0.04798 -0.03486 -0.02626 -0.00596 0.03442 0.06506 0.07782 0.08113 0.09968 0.11641 0.12988 0.13502 0.13702 0.14567 0.16316 0.17209 0.20086 0.21462 0.22612 0.23219 0.23721 0.24963 0.25752 0.27280 0.28305 0.28816 0.30490 0.31534 0.31940 0.32481 0.33553 0.35674 0.36751 0.37366 0.37951 0.39891 0.40427 0.41715 0.43085 0.44462 0.45399 0.47108 0.48147 0.50126 0.50745 0.51570 0.52368 0.52771 0.54306 0.55586 0.56874 0.59006 0.60269 0.62328 0.63329 0.65087 0.65685 0.66765 0.67680 0.68280 0.69904 0.70470 0.71543 0.74137 0.77058 0.77883 0.78580 0.78883 0.80901 0.84736 0.85517 0.86999 0.87536 0.88900 0.91106 0.93807 0.94643 0.99935 1.02104 1.06322 1.07501 1.09799 1.11385 1.15290 1.17087 1.22194 1.35665 1.39204 1.44097 1.62157 1.67937 5.07095 5.09209 5.22586 5.81552 5.83378 5.83693 5.84495 5.86057 5.86186 5.86942 5.87713 5.88946 7.46182 8.53547 8.61537 8.81685 22.28795 22.35198 22.41163 22.47118 22.56717 22.58001 22.64367 22.71432 31.38476 31.45580 41.49507 41.50857 191.73589 217.39393 217.48366 217.72334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl S O O N N C C C C C C C C H H H H H 0.178121 0.224888 0.027106 0.346336 -0.157033 -0.165862 -0.485011 -0.503533 0.138513 -0.050932 0.272008 -0.695116 0.349481 -0.259843 -0.056205 -0.438577 0.246049 0.252891 0.251186 0.256015 0.269517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O O N N C C C C C C C C 0.178121 0.224888 0.027106 0.346336 -0.157033 -0.165862 -0.485011 -0.503533 0.138513 -0.050932 0.272008 0.055010 0.349481 -0.003828 0.213313 -0.438577 0.00000 -7.17909741e-01 3.87775232e-01 1.44003489e+00 2.20648313e+02 -5.04428777e+00 1.36283626e+02 -1.53811773e+01 -5.89660959e+00 1.36613607e+02 -2.3151 0.0011 0.0016 0.0025 6.9493 8.7215 30.7042 34.2192 51.7231 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 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