Gaussian 09 GINC-KIMIK2073 CBGUSER 000226071 EM64L-G09RevD.01 9-Dec-2017 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 219.58249999999992 0 1 AuxInfo=1/0/N:10,11,9,12,13,1,7,8,3,6,4,5,2/E:(11,12)/CRV:4.3,5.3,9.1,10.1,11.1,12.1/rA:20ClSO1O1O1O1NNCCCC3C3HHHHHHH/rB:s1;;s2;s2;;;;s7;s9;s2s10;s3s8s9;s6s7s8;s9;s10;s10;s11;s11;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16937.inp" -scrdir="/scratch/" chk=000226071.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 000226071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 2 4 5 11 12 13 9 13 19 12 13 20 10 12 14 11 15 16 17 18 2.1085 1.4238 1.4218 1.7552 1.2008 1.2028 1.4907 1.4224 1.0148 1.4163 1.4418 1.0179 1.5349 1.5558 1.124 1.5255 1.1145 1.1181 1.1144 1.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 9 9 13 12 12 13 7 7 7 10 10 12 9 9 9 11 11 15 2 2 2 10 10 17 3 3 8 6 6 7 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 4 5 11 5 11 11 13 19 19 13 20 20 10 12 14 12 14 14 11 15 16 15 16 16 10 17 18 17 18 18 8 9 9 7 8 8 105.9684 105.899 96.9482 122.7 110.5554 111.2752 111.2601 119.6267 120.2452 112.4527 124.6765 122.837 114.5141 103.2205 108.3494 110.8202 110.9221 108.6221 111.6142 109.834 108.3018 110.9788 110.1693 105.7426 110.5503 111.2604 111.114 110.4964 110.084 103.1211 125.5934 128.271 106.1355 127.5484 125.9547 106.4387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 13 13 13 19 19 19 9 9 19 19 13 13 20 20 12 12 20 20 7 7 7 12 12 12 14 14 14 7 7 10 10 14 14 9 9 9 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 17 18 10 17 18 10 17 18 10 12 14 10 12 14 6 8 6 8 3 9 3 9 6 7 6 7 11 15 16 11 15 16 11 15 16 3 8 3 8 3 8 2 17 18 2 17 18 2 17 18 170.4886 47.3192 -66.9713 60.509 -62.6604 -176.951 -79.4147 157.4159 43.1254 113.7277 -6.8308 -121.8871 -33.7352 -154.2936 90.6501 -175.5297 7.1346 -28.2951 154.3692 -179.8522 0.2427 2.2174 -177.6877 178.1089 -4.5006 -3.9168 173.4737 80.8112 -42.7136 -157.7437 -162.9363 73.539 -41.4911 -42.1974 -165.7222 79.2478 -176.0441 3.8575 60.909 -119.1893 -61.1837 118.718 -173.6548 -50.0433 63.2054 -50.7808 72.8307 -173.9207 65.9889 -170.3996 -57.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 5050 NPrTT= 25045 LenC2= 4432 LenP2D= 14560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00275 0.00352 0.00514 0.00602 0.01196 0.01307 0.02637 0.03832 0.04212 0.04396 0.04425 0.04610 0.04895 0.05443 0.06896 0.07284 0.08130 0.08754 0.10927 0.11640 0.11765 0.11984 0.13940 0.15690 0.16140 0.20235 0.21418 0.22349 0.23390 0.24667 0.24856 0.25004 0.25105 0.26389 0.27864 0.28381 0.29285 0.30228 0.31179 0.31799 0.32037 0.32131 0.32762 0.34138 0.37605 0.40645 0.42640 0.44761 0.45172 0.60093 0.88833 1.03893 1.09116 RFO step: Lambda=-5.68959028D-08. 1 2 3 0.00115363 0.00000114 0.00000000 0.00000062 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.59137 3.05522 3.05509 3.68284 2.36235 2.35923 2.77388 2.63815 1.92443 2.63398 2.71076 1.92877 2.94163 2.94751 2.09513 2.88163 2.08758 2.09005 2.08136 2.08260 1.90840 1.91071 1.66676 2.10544 1.90691 1.91497 1.98173 2.19112 2.10017 1.98188 2.17472 2.12657 2.01831 1.78240 1.95074 1.90740 1.91066 1.88629 1.92430 1.90643 1.86631 1.93055 1.94164 1.89304 1.92164 1.77026 1.77752 2.00643 2.01068 1.94646 2.23725 2.20122 1.84453 2.24513 2.20418 1.83387 2.99107 0.85880 -1.15079 1.02386 -1.10840 -3.11800 -1.32035 2.83057 0.82098 2.09304 0.02407 -1.98847 -1.20188 3.01234 0.99980 3.11110 -0.02699 0.11399 -3.02410 -3.12560 -0.00434 0.00856 3.12982 -3.11928 0.01892 0.02951 -3.11548 1.22527 -0.89959 -2.94479 -3.05943 1.09890 -0.94630 -0.99662 -3.12148 1.11650 3.11065 -0.01116 0.96456 -2.15724 -1.11342 2.04796 3.10083 -1.19667 1.10340 -1.07185 0.91383 -3.06929 1.03331 3.01899 -0.96413 0.00006 -0.00007 -0.00012 0.00006 0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00058 -0.00013 -0.00019 0.00050 0.00004 0.00001 0.00005 -0.00004 -0.00001 -0.00006 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00013 0.00004 -0.00004 0.00000 0.00001 0.00006 0.00003 -0.00044 -0.00006 0.00002 0.00031 -0.00002 0.00003 0.00015 0.00000 0.00004 -0.00004 -0.00008 -0.00002 -0.00005 0.00001 0.00010 0.00004 -0.00006 -0.00005 0.00009 0.00008 -0.00004 -0.00002 0.00017 -0.00033 -0.00015 0.00015 0.00017 -0.00010 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00158 -0.00165 -0.00138 -0.00147 -0.00154 -0.00127 -0.00166 -0.00173 -0.00146 -0.00021 -0.00016 -0.00018 0.00103 0.00108 0.00106 0.00034 0.00010 -0.00082 -0.00106 -0.00017 -0.00012 0.00004 0.00010 -0.00021 0.00002 -0.00042 -0.00019 0.00079 0.00076 0.00076 0.00072 0.00069 0.00069 0.00084 0.00081 0.00081 0.00022 0.00016 0.00032 0.00026 0.00017 0.00011 0.00155 0.00134 0.00152 0.00150 0.00129 0.00147 0.00150 0.00129 0.00147 0.00012 -0.00004 -0.00007 0.00013 0.00004 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00006 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00005 0.00001 0.00003 0.00000 -0.00007 -0.00001 0.00003 -0.00004 -0.00006 -0.00002 0.00008 0.00002 -0.00005 -0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00038 -0.00041 -0.00042 -0.00037 -0.00039 -0.00041 -0.00044 -0.00047 -0.00048 -0.00014 -0.00017 -0.00017 0.00008 0.00005 0.00004 0.00008 0.00025 -0.00012 0.00004 0.00015 0.00014 0.00003 0.00002 -0.00007 -0.00024 0.00004 -0.00012 -0.00014 -0.00011 -0.00007 -0.00011 -0.00007 -0.00004 -0.00016 -0.00012 -0.00009 0.00000 0.00002 -0.00006 -0.00004 0.00003 0.00005 -0.00037 -0.00039 -0.00032 -0.00042 -0.00043 -0.00037 -0.00036 -0.00038 -0.00031 0.00071 -0.00017 -0.00026 0.00063 0.00007 0.00005 0.00007 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00007 -0.00007 -0.00003 -0.00013 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00044 -0.00002 0.00003 0.00033 -0.00001 0.00005 0.00015 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00004 -0.00003 -0.00009 0.00002 0.00005 0.00004 0.00000 0.00013 -0.00034 -0.00017 0.00019 0.00017 -0.00008 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00196 -0.00205 -0.00180 -0.00184 -0.00193 -0.00168 -0.00211 -0.00220 -0.00195 -0.00035 -0.00033 -0.00036 0.00111 0.00112 0.00110 0.00042 0.00035 -0.00095 -0.00101 -0.00002 0.00002 0.00007 0.00011 -0.00029 -0.00022 -0.00037 -0.00031 0.00064 0.00065 0.00069 0.00061 0.00062 0.00066 0.00068 0.00069 0.00073 0.00022 0.00018 0.00026 0.00022 0.00020 0.00016 0.00118 0.00095 0.00120 0.00108 0.00086 0.00111 0.00114 0.00092 0.00117 4.59207 3.05505 3.05483 3.68347 2.36243 2.35928 2.77395 2.63810 1.92442 2.63395 2.71075 1.92877 2.94170 2.94744 2.09510 2.88150 2.08758 2.09005 2.08136 2.08260 1.90845 1.91067 1.66632 2.10541 1.90694 1.91529 1.98172 2.19117 2.10032 1.98188 2.17472 2.12657 2.01828 1.78238 1.95072 1.90741 1.91069 1.88632 1.92427 1.90634 1.86634 1.93061 1.94168 1.89304 1.92177 1.76992 1.77735 2.00662 2.01085 1.94638 2.23724 2.20120 1.84455 2.24515 2.20416 1.83387 2.98911 0.85675 -1.15259 1.02202 -1.11033 -3.11968 -1.32246 2.82837 0.81903 2.09269 0.02374 -1.98883 -1.20077 3.01346 1.00089 3.11152 -0.02664 0.11304 -3.02512 -3.12562 -0.00432 0.00863 3.12994 -3.11957 0.01870 0.02913 -3.11579 1.22591 -0.89894 -2.94410 -3.05881 1.09952 -0.94564 -0.99594 -3.12079 1.11723 3.11087 -0.01098 0.96482 -2.15702 -1.11322 2.04811 3.10201 -1.19572 1.10460 -1.07077 0.91468 -3.06818 1.03445 3.01990 -0.96296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.004793 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.052301e-08 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 1 2 2 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 2 4 5 11 12 13 9 13 19 12 13 20 10 12 14 11 15 16 17 18 2.4296 1.6168 1.6167 1.9489 1.2501 1.2485 1.4679 1.396 1.0184 1.3938 1.4345 1.0207 1.5566 1.5598 1.1087 1.5249 1.1047 1.106 1.1014 1.1021 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 1 4 4 5 9 9 13 12 12 13 7 7 7 10 10 12 9 9 9 11 11 15 2 2 2 10 10 17 3 3 8 6 6 7 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 4 5 11 5 11 11 13 19 19 13 20 20 10 12 14 12 14 14 11 15 16 15 16 16 10 17 18 17 18 18 8 9 9 7 8 8 109.3432 109.4754 95.4981 120.6327 109.2577 109.7196 113.5447 125.5419 120.3307 113.5532 124.602 121.8434 115.6406 102.1238 111.7694 109.2858 109.4728 108.0762 110.2542 109.2305 106.9319 110.6126 111.2479 108.4635 110.1021 101.4284 101.8444 114.9598 115.2033 111.5241 128.1848 126.1205 105.6836 128.6363 126.2904 105.073 -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 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 1 1 1 4 4 4 5 5 5 13 13 13 19 19 19 9 9 19 19 13 13 20 20 12 12 20 20 7 7 7 12 12 12 14 14 14 7 7 10 10 14 14 9 9 9 15 15 15 16 16 2 2 2 2 2 2 2 2 2 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 10 17 18 10 17 18 10 17 18 10 12 14 10 12 14 6 8 6 8 3 9 3 9 6 7 6 7 11 15 16 11 15 16 11 15 16 3 8 3 8 3 8 2 17 18 2 17 18 2 17 171.3757 49.2058 -65.9355 58.6631 -63.5068 -178.6481 -75.6504 162.1797 47.0384 119.9224 1.3791 -113.9311 -68.8625 172.5942 57.284 178.253 -1.5465 6.5311 -173.2684 -179.0835 -0.2486 0.4907 179.3257 -178.7218 1.0839 1.6907 -178.5036 70.2028 -51.5426 -168.7241 -175.2922 62.9623 -54.2192 -57.1022 -178.8477 63.9708 178.227 -0.6393 55.2654 -123.6009 -63.7944 117.3393 177.6647 -68.5642 63.22 -61.4126 52.3586 -175.8572 59.2041 172.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.03295 0.03485 0.02034 -0.02028 -0.05458 0.00603 -0.08084 0.03639 -0.06712 -0.05213 0.03932 0.01776 -0.05797 0.01530 0.02035 0.03249 -0.00782 -0.00201 0.00665 0.00287 -0.01873 0.00212 0.00106 -0.00821 -0.00836 -0.01462 -0.01956 0.02615 -0.01624 0.12535 -0.03395 0.62141 0.17306 0.36012 1.20407 -0.51576 0.98628 -0.13134 0.40994 -0.22897 -0.82864 -0.71038 -0.07855 -0.28418 -0.06233 0.03341 -0.05131 0.07129 0.65971 -0.40500 0.11467 -0.06370 0.41855 -0.12335 0.10683 0.36578 0.20169 0.29759 -0.01941 -0.00753 -0.23173 0.33476 0.04539 -0.06346 -0.06765 0.09096 -0.12246 -0.06198 0.31767 0.04181 -0.03241 -0.19296 0.09897 0.10419 -0.48028 -0.24626 -0.36432 0.18807 0.25896 -0.23698 0.33533 0.10709 0.52176 1.29348 1.13914 -1.12261 -1.13571 0.87041 1.92455 -0.81621 0.26592 0.10772 0.23106 -0.36039 -0.10643 -0.30716 -0.26136 -0.36536 -0.27270 0.02831 -0.22013 0.74923 -0.66410 -0.62614 -0.32774 -0.01501 -0.02635 0.11097 -0.00034 -0.02859 0.01762 0.00095 -0.00116 -0.00038 -0.00253 0.00913 0.00846 -0.02651 -0.00244 -0.03924 0.05080 -0.00342 -0.04843 -0.00685 -0.00208 -0.00064 0.02053 -0.00052 0.00192 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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1.01222 1.09037 0.91360 1.79594 1.79652 1.79551 0.22815 0.22801 0.22797 0.83179 0.84046 0.82858 0.85693 0.85790 0.83280 0.74095 1.22751 0.97520 1.00696 1.14911 0.50890 1.80027 1.80032 1.80004 0.20819 0.20793 0.20849 0.75558 0.74640 0.74068 0.47124 0.31191 0.40742 1.13245 0.85920 0.97688 0.82690 1.25992 1.08061 1.06973 0.41243 0.17965 0.35738 1.13256 0.85897 0.96496 1.01409 1.21778 1.14914 1.03923 0.44848 0.38792 0.27754 1.13256 0.85896 0.96609 1.01347 1.17754 0.98615 1.24181 0.41528 0.24991 0.43562 1.13245 0.85923 0.97621 0.81905 1.16527 1.16187 1.08767 0.33400 0.28334 0.35314 1.15921 0.83115 0.82597 0.73426 0.97346 0.95507 1.16815 0.18644 0.12881 0.41767 1.15919 0.83111 0.83168 0.71568 1.01665 0.96856 1.12634 0.24273 0.10121 0.43460 1.17435 0.81409 0.73233 0.61099 0.88249 0.77555 0.94013 0.04509 -0.02076 0.20607 1.17423 0.81423 0.71869 0.64302 0.82977 0.94809 0.90511 0.01137 0.22141 0.12477 1.17417 0.81408 0.72071 0.74917 0.83561 0.97304 0.91557 0.03331 0.25438 0.16036 1.17451 0.81403 0.79273 0.22033 0.85425 0.88694 0.76175 0.12239 0.07031 0.13747 1.17446 0.81445 0.79445 0.11985 0.85525 0.85997 0.79571 0.14413 0.11795 0.14118 0.50343 0.23708 0.50256 0.23419 0.50103 0.21156 0.49718 0.21696 0.49353 0.19978 0.49367 0.18550 0.48138 0.15907 -1.8697 0.2389 2.3791 3.0353 -112.5958 -105.5794 -90.7462 7.5803 4.8678 3.3713 -9.6220 -2.6056 12.2276 7.5803 4.8678 3.3713 -243.2854 -5.8782 -10.4760 -29.8020 -41.4465 -2.7494 -63.5251 -17.9723 -1.7242 -6.3317 -4631.5879 -841.4551 -331.6815 95.0077 -54.5208 -89.5918 3.4779 -51.8607 -13.2392 -1039.5365 -813.4490 -183.9536 30.3882 -26.3485 -37.6645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.58249999999992 AuxInfo=1/0/N:10,11,9,12,13,7,8,3,6,4,5,2;1/E:(10,11);/CRV:4.3,5.3,8.1,9.1,10.1,11.1,12.3;/rA:20Cl0S3O1O1O1O1NNCCCC3C3HHHHHHH/rB:;;s2;s2;;;;s7;s9;s2s10;s3s8s9;s6s7s8;s9;s10;s10;s11;s11;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.429647 0.000000 7.691469 5.716893 0.000000 3.334557 1.616753 6.049816 0.000000 3.337071 1.616685 5.826672 2.809123 0.000000 8.114812 7.088251 4.720340 7.037107 8.147480 0.000000 6.032602 4.947734 3.572421 5.250327 5.907907 2.384119 0.000000 7.882603 6.289970 2.379060 6.378706 6.955412 2.395058 2.246822 0.000000 5.743490 4.277359 2.508866 4.804216 4.903607 3.607408 1.467877 2.356064 0.000000 4.697760 2.857659 3.064043 3.338276 3.521029 4.701933 2.560335 3.485362 1.556644 0.000000 3.257096 1.948877 4.484775 2.913833 2.921986 5.437719 3.148387 4.723053 2.528227 1.524893 0.000000 7.148095 5.389739 1.250103 5.687907 5.821462 3.559645 2.355675 1.393845 1.559754 2.541613 3.894947 0.000000 7.347263 6.123629 3.575672 6.201864 7.056397 1.248452 1.396047 1.434474 2.395996 3.561541 4.435165 2.366108 0.000000 5.797023 4.555806 2.857231 5.396633 4.963837 4.264275 2.142663 3.067857 1.108695 2.191573 2.745468 2.176045 3.115253 0.000000 4.993250 3.046750 3.347292 2.947988 3.927665 4.523037 2.766545 3.449463 2.185471 1.104700 2.175257 2.791364 3.503083 3.099230 0.000000 5.124739 3.035963 2.722376 3.638193 3.166424 5.517900 3.454976 3.898483 2.156202 1.106007 2.184255 2.682572 4.313170 2.509282 1.793741 0.000000 3.059800 2.421125 5.154046 3.052345 3.737393 5.099499 2.988099 4.892257 2.908187 2.226176 1.101407 4.350192 4.287617 3.234507 2.542187 3.133256 0.000000 3.268465 2.427829 4.768948 3.757590 2.940007 5.993289 3.620127 5.214680 2.869018 2.229594 1.102063 4.275084 4.963972 2.635592 3.130372 2.573113 1.821626 0.000000 5.619002 4.948543 4.541490 5.309097 6.055152 2.693600 1.018367 3.212946 2.220276 3.047804 3.147859 3.349360 2.102830 2.632592 3.283342 4.044479 2.680812 3.552363 0.000000 8.858964 7.187405 2.749969 7.168634 7.807043 2.715618 3.219109 1.020661 3.349677 4.395882 5.700360 2.144834 2.155085 4.010511 4.253853 4.702396 5.876863 6.208401 4.142615 0.000000 1.1158138 0.2485677 0.2217275 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25045 LenC2= 4368 LenP2D= 14270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.35D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1461.54434077156 -1460.94961289072 0.594727880842 -1461.65938275120 -0.709769860475 -1461.66721578858 -0.007833037378 -1462.11663419678 -0.449418408203 -1462.13184678360 -0.015212586823 -1462.15784732978 -0.026000546181 -1462.16000775437 -0.002160424589 -1462.16016952332 -0.000161768950 -1462.16019207290 -0.000022549583 -1462.16019572025 -0.000003647344 -1462.16032266468 -0.000126944434 -1462.16032246917 0.000000195510 -1462.16032275986 -0.000000290692 -1462.16032288496 -0.000000125095 -1462.16032290434 -0.000000019385 -1462.16032290646 -0.000000002120 -1462.16032290655 -0.000000000090 -1462.16032290660 -0.000000000049 -1462.16032290658 0.000000000028 -1462.16032291 20 1.459129233496e+03 -5.529850017296e+03 1.569955823822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35602685e-01 9.39852101e-02 9.36006913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.049097110 0.045616473 0.048109493 -0.045655599 0.055716559 0.117043257 0.005678364 -0.075721724 0.001290402 -0.029132934 0.108139960 -0.187418141 0.079221043 -0.206188054 0.000633010 -0.038274042 0.053816656 -0.022534441 -0.004757007 -0.022717832 -0.011267240 0.020158894 0.007178215 0.010651033 -0.006176565 0.008819071 0.012206898 -0.001402297 -0.014925058 -0.014365659 -0.061276965 0.006610867 0.048104426 -0.015187003 0.073071963 -0.003628744 0.035733406 -0.046819535 0.024522972 -0.000182803 -0.003102123 -0.010168496 -0.001078759 -0.000019994 0.004708535 -0.000884781 0.005662045 0.002737856 0.009500247 -0.002755777 -0.009973692 0.008161565 -0.000793148 -0.010678076 -0.002075313 0.008517274 0.001428785 -0.001466560 -0.000105837 -0.001402180 0.206188054 0.050187399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1462.27060580255 -1462.27063078783 -0.000024985280 -1462.27060400796 0.000026779876 -1462.27063008989 -0.000026081929 -1462.27063190267 -0.000001812788 -1462.27063192275 -0.000000020080 -1462.27063192399 -0.000000001240 -1462.27063192425 -0.000000000256 -1462.27063192434 -0.000000000088 -1462.27063192435 -0.000000000012 -1462.27063192 10 1.457317135945e+03 -5.427103841406e+03 1.520303755443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 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 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 -100.707274 -88.334409 -18.828878 -18.828731 -18.796803 -18.782823 -14.086352 -14.075504 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0.725196 0.738870 0.754240 0.760970 0.773095 0.780753 0.796395 0.809717 0.823314 0.844225 0.859923 0.870643 0.932926 0.941379 0.960605 0.999087 1.032714 1.084695 1.148709 1.208393 1.264776 1.285717 1.353816 1.399661 1.427910 1.605473 1.649043 5.008281 5.011990 5.071028 5.861271 5.868576 5.904272 7.189205 8.532574 22.307508 22.376205 22.468543 22.530020 22.587382 31.388011 31.447578 41.338352 41.363486 41.495898 41.504371 191.405023 217.385208 137.017398 121.098039 29.118450 29.118475 29.117077 29.117506 22.043639 22.045575 15.959633 15.956725 15.958179 15.954941 15.956536 21.400007 18.405349 20.481464 20.498595 20.499065 17.467108 17.473649 17.476871 2.426875 2.481641 2.633740 2.893106 2.272272 2.060428 1.640861 2.641725 2.261561 2.305392 1.665415 2.266624 1.642759 1.302986 1.602623 1.425616 1.731081 1.378334 2.099861 2.049880 2.024815 2.127434 1.877895 1.916220 1.862156 1.631684 1.327814 2.341439 2.289596 2.262743 2.352475 2.153982 2.328769 2.432461 2.348530 1.984063 2.449426 3.071454 3.004403 2.246035 2.773457 2.393814 2.808457 1.609210 1.406271 1.387160 1.386278 1.524842 1.445711 1.441389 1.885659 1.548266 1.690988 1.713731 1.695880 1.983195 1.639631 1.614911 1.564690 1.671298 1.417359 1.973485 1.966238 1.731828 1.990225 2.082176 2.946838 1.850203 2.102577 1.886686 2.013830 2.604216 2.381683 2.843765 2.770627 3.104157 2.279266 2.908779 2.653806 2.194371 2.837588 2.603065 2.603508 2.296528 2.360729 2.721555 2.935788 3.081406 2.694460 2.614608 2.508144 2.567878 2.669003 2.693014 2.782597 2.970545 2.965100 2.993630 2.864524 3.024537 2.859846 2.894061 3.002296 3.020690 2.932942 2.964400 2.696455 2.668882 2.814524 2.761102 2.722157 3.484934 4.666438 3.222286 4.735717 3.824138 5.104403 5.157580 13.875523 13.877202 13.813440 16.515022 16.522376 16.537534 29.658850 34.693177 57.399096 57.408756 57.405933 57.397505 57.377631 80.073530 80.077370 105.858919 105.857206 105.846789 105.843371 495.190272 561.568230 1.457317135945D+03 PT1672.200S Sat Dec 9 01:33:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O O O N N C C C C C H H H H H H H -0.079064 0.932916 -0.155137 -0.490668 -0.477404 -0.172222 -0.380180 -0.427754 -0.160333 -0.390694 -0.630402 0.165285 0.182588 0.259493 0.263245 0.287408 0.285853 0.306696 0.320830 0.359544 0.00000 -18.78282 -14.08635 -14.07550 -10.07724 -10.06243 -10.01646 -10.01123 -9.97271 -9.18450 -7.92654 -7.01026 -6.99725 -6.99698 -5.94689 -5.94444 -5.94322 -1.02466 -1.02430 -0.99985 -0.93878 -0.93707 -0.87007 -0.80062 -0.74996 -0.72325 -0.66107 -0.63421 -0.61000 -0.59664 -0.52602 -0.49930 -0.49619 -0.49172 -0.47988 -0.45599 -0.44427 -0.43676 -0.41814 -0.40978 -0.39705 -0.39529 -0.38581 -0.37582 -0.30666 -0.30337 -0.29447 -0.29374 -0.28437 -0.28217 -0.27599 -0.27530 -0.26721 -0.25227 -0.20458 -0.10659 -0.09440 -0.05951 -0.02892 -0.02406 0.01626 0.03699 0.04765 0.05395 0.07370 0.07750 0.09794 0.10216 0.11535 0.14690 0.15400 0.15899 0.17178 0.19088 0.21427 0.22197 0.23074 0.23910 0.27583 0.28922 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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 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 -100.70727 -88.33441 -18.82888 -18.82873 -18.79680 -18.78282 -14.08635 -14.07550 -10.07724 -10.06243 -10.01646 -10.01123 -9.97271 -9.18450 -7.92654 -7.01026 -6.99725 -6.99698 -5.94689 -5.94444 -5.94322 -1.02466 -1.02430 -0.99985 -0.93878 -0.93707 -0.87007 -0.80062 -0.74996 -0.72325 -0.66107 -0.63421 -0.61000 -0.59664 -0.52602 -0.49930 -0.49619 -0.49172 -0.47988 -0.45599 -0.44427 -0.43676 -0.41814 -0.40978 -0.39705 -0.39529 -0.38581 -0.37582 -0.30666 -0.30337 -0.29447 -0.29374 -0.28437 -0.28217 -0.27599 -0.27530 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74388 1.22397 0.97453 1.01299 1.08818 0.93988 1.79708 1.79241 1.79606 0.22912 0.22981 0.22927 0.83428 0.77019 0.82052 0.94182 0.85420 0.91720 0.74112 1.22726 0.97867 1.00535 1.16408 0.60715 1.79752 1.79598 1.79606 0.21013 0.20944 0.20910 0.69450 0.68232 0.68820 0.52884 0.38731 0.34869 1.13255 0.85912 0.98052 0.85184 1.25509 1.04013 1.07358 0.42663 0.20376 0.36920 1.13293 0.85881 0.99036 1.01656 1.19271 1.17950 0.86465 0.47925 0.45977 0.28731 1.13293 0.85881 0.99093 1.01548 1.16411 0.85119 1.22062 0.45944 0.28634 0.47529 1.13254 0.85916 0.97952 0.84235 1.15862 1.12415 1.09387 0.34500 0.29225 0.38353 1.15910 0.83127 0.81824 0.71268 1.00326 0.97148 1.15513 0.21469 0.13978 0.39815 1.15917 0.83111 0.83266 0.70897 1.02919 0.97293 1.11954 0.23155 0.08870 0.42175 1.17435 0.81410 0.73491 0.59624 0.87707 0.77509 0.94701 0.05273 -0.01634 0.20966 1.17425 0.81422 0.72559 0.63127 0.81829 0.94438 0.91628 0.01144 0.15129 0.11550 1.17445 0.81399 0.73367 0.78786 0.74672 0.95959 0.89832 0.07960 0.25113 0.19796 1.17454 0.81409 0.79227 0.23387 0.84400 0.87272 0.76589 0.12244 0.06011 0.14550 1.17450 0.81447 0.79501 0.11452 0.84768 0.85204 0.79455 0.13927 0.11145 0.15803 0.50889 0.21161 0.50553 0.23671 0.50290 0.22014 0.50364 0.19744 0.50238 0.19279 0.48632 0.17256 0.47942 0.15521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O O O N N C C C C C H H H H H H H -0.195377 0.928279 -0.192416 -0.461847 -0.455142 -0.210983 -0.403774 -0.395569 -0.164841 -0.302529 -0.643303 0.174575 0.198484 0.279504 0.257755 0.276966 0.298913 0.304821 0.341121 0.365364 0.00000 -1.33978585e+00 2.10882190e-01 1.09132460e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4054 0.5360 2.7739 4.4247 -119.0926 -106.8727 -89.9707 6.5910 3.1830 2.4819 -13.7806 -1.5607 15.3413 6.5910 3.1830 2.4819 -280.3333 -8.5722 -8.0554 -35.0147 -49.9667 -14.7523 -78.6812 -12.9233 0.5497 -4.0239 -5168.8636 -955.9205 -361.9693 65.2891 -56.5535 -96.1936 -49.7663 -47.9806 -58.1130 -1149.3367 -882.6318 -197.0352 -0.7592 -44.6344 -45.2112 0 -1462.2706319 8.339E-9 3.935E-5 -10.2455534,-1.1603118,11.4058652,4.9002474,2.3664498,1.845253 C01 [X(C5H7Cl1N2O4S1)] -1.3397858 0.2108822 1.0913246 @ 0.000019653 0.000058481 0.000029274 0.000048598 -0.000148139 -0.000094510 0.000007634 -0.000061749 0.000005897 0.000007222 -0.000026355 0.000071684 -0.000025704 0.000126981 -0.000010525 -0.000032018 0.000026896 -0.000029165 -0.000030786 0.000023664 0.000015129 0.000003447 0.000001302 -0.000007900 -0.000019622 -0.000034678 -0.000006135 0.000031872 0.000012339 0.000004550 -0.000083304 0.000013443 0.000017893 0.000012499 0.000070431 0.000017491 0.000034055 -0.000068699 -0.000002660 0.000000948 0.000014122 0.000000521 0.000000250 -0.000008220 0.000004849 0.000001142 -0.000004312 0.000012655 0.000011842 0.000009496 -0.000002634 0.000005076 0.000014657 0.000002225 0.000003756 0.000002300 -0.000029897 0.000003441 -0.000021961 0.000001258 219.58249999999992 AuxInfo=1/0/N:10,11,9,12,13,7,8,3,6,4,5,2;1/E:(10,11);/CRV:4.3,5.3,8.1,9.1,10.1,11.1,12.3;/rA:20Cl0S3O1O1O1O1NNCCCC3C3HHHHHHH/rB:;;s2;s2;;;;s7;s9;s2s10;s3s8s9;s6s7s8;s9;s10;s10;s11;s11;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000226071 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H7ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.58249999999992 0 1 AuxInfo=1/0/N:10,11,9,12,13,7,8,3,6,4,5,2;1/E:(10,11);/CRV:4.3,5.3,8.1,9.1,10.1,11.1,12.3;/rA:20Cl0S3O1O1O1O1NNCCCC3C3HHHHHHH/rB:;;s2;s2;;;;s7;s9;s2s10;s3s8s9;s6s7s8;s9;s10;s10;s11;s11;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17680.inp" -scrdir="/scratch/" chk=000226071-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 000226071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000062 0.122567 0.036910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.041475e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.2123492622 160 364 160 58 58 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.58249999999992 AuxInfo=1/0/N:10,11,9,12,13,7,8,3,6,4,5,2;1/E:(10,11);/CRV:4.3,5.3,8.1,9.1,10.1,11.1,12.3;/rA:20Cl0S3O1O1O1O1NNCCCC3C3HHHHHHH/rB:;;s2;s2;;;;s7;s9;s2s10;s3s8s9;s6s7s8;s9;s10;s10;s11;s11;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.429647 0.000000 7.691469 5.716893 0.000000 3.334557 1.616752 6.049816 0.000000 3.337071 1.616685 5.826672 2.809123 0.000000 8.114812 7.088251 4.720340 7.037106 8.147479 0.000000 6.032602 4.947733 3.572421 5.250327 5.907907 2.384119 0.000000 7.882603 6.289970 2.379060 6.378707 6.955412 2.395058 2.246822 0.000000 5.743490 4.277359 2.508866 4.804215 4.903607 3.607408 1.467877 2.356065 0.000000 4.697761 2.857660 3.064043 3.338276 3.521029 4.701933 2.560335 3.485363 1.556643 0.000000 3.257096 1.948877 4.484775 2.913833 2.921986 5.437719 3.148387 4.723053 2.528227 1.524893 0.000000 7.148095 5.389739 1.250103 5.687907 5.821462 3.559644 2.355675 1.393845 1.559754 2.541613 3.894947 0.000000 7.347263 6.123629 3.575672 6.201864 7.056397 1.248452 1.396048 1.434473 2.395996 3.561541 4.435165 2.366108 0.000000 5.797023 4.555806 2.857231 5.396633 4.963836 4.264275 2.142663 3.067858 1.108695 2.191573 2.745468 2.176045 3.115253 0.000000 4.993249 3.046750 3.347292 2.947988 3.927665 4.523037 2.766545 3.449463 2.185472 1.104701 2.175256 2.791364 3.503084 3.099230 0.000000 5.124738 3.035963 2.722376 3.638193 3.166423 5.517900 3.454976 3.898484 2.156202 1.106007 2.184254 2.682573 4.313170 2.509281 1.793741 0.000000 3.059800 2.421125 5.154046 3.052345 3.737393 5.099499 2.988099 4.892257 2.908186 2.226176 1.101406 4.350191 4.287617 3.234507 2.542186 3.133255 0.000000 3.268465 2.427829 4.768948 3.757589 2.940006 5.993289 3.620127 5.214679 2.869018 2.229593 1.102063 4.275084 4.963972 2.635592 3.130372 2.573111 1.821626 0.000000 5.619002 4.948543 4.541491 5.309096 6.055151 2.693600 1.018367 3.212947 2.220276 3.047804 3.147859 3.349360 2.102831 2.632592 3.283342 4.044478 2.680811 3.552363 0.000000 8.858964 7.187406 2.749970 7.168634 7.807043 2.715617 3.219109 1.020661 3.349678 4.395882 5.700360 2.144834 2.155084 4.010511 4.253853 4.702397 5.876863 6.208401 4.142616 0.000000 C5H7ClN2O4S 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 0 219.58249999999992 AuxInfo=1/0/N:10,11,9,12,13,7,8,3,6,4,5,2;1/E:(10,11);/CRV:4.3,5.3,8.1,9.1,10.1,11.1,12.3;/rA:20Cl0S3O1O1O1O1NNCCCC3C3HHHHHHH/rB:;;s2;s2;;;;s7;s9;s2s10;s3s8s9;s6s7s8;s9;s10;s10;s11;s11;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.1158139 0.2485677 0.2217275 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= 5050 NPrTT= 25045 LenC2= 4368 LenP2D= 14270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.35D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1461.60432986526 -1461.72699220831 -0.122662343048 -1461.77347724656 -0.046485038247 -1459.39625810106 2.377219145495 -1462.01234289257 -2.616084791506 -1460.75994193082 1.252400961746 -1462.19144130856 -1.431499377736 -1462.25866187772 -0.067220569164 -1462.26204206490 -0.003380187173 -1462.26992652497 -0.007884460072 -1462.27027821645 -0.000351691480 -1462.27059677552 -0.000318559069 -1462.27062715450 -0.000030378979 -1462.27058811610 0.000039038394 -1462.27058563547 0.000002480636 -1462.27058837232 -0.000002736856 -1462.27058818633 0.000000185995 -1462.27058852039 -0.000000334066 -1462.27058854722 -0.000000026826 -1462.27058854838 -0.000000001165 -1462.27058854853 -0.000000000149 -1462.27058854861 -0.000000000078 -1462.27058854865 -0.000000000040 -1462.27058854863 0.000000000018 -1462.27058855 24 1.457317140666e+03 -5.427103982146e+03 1.520303903669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046370. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.39D-15 1.59D-09 XBig12= 7.25D+02 1.70D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.39D-15 1.59D-09 XBig12= 4.99D+02 4.58D+00. 60 vectors produced by pass 2 Test12= 9.39D-15 1.59D-09 XBig12= 2.52D+00 4.13D-01. 60 vectors produced by pass 3 Test12= 9.39D-15 1.59D-09 XBig12= 3.83D-03 1.23D-02. 55 vectors produced by pass 4 Test12= 9.39D-15 1.59D-09 XBig12= 2.28D-06 1.58D-04. 11 vectors produced by pass 5 Test12= 9.39D-15 1.59D-09 XBig12= 1.93D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.39D-15 1.59D-09 XBig12= 2.01D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-15 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.036 -8.360 127.983 -13.535 0.423 84.558 331.642 -46.886 388.138 -71.193 1.555 243.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.500S Sat Dec 9 01:36:24 2017 -100.70727 -88.33441 -18.82888 -18.82873 -18.79680 -18.78282 -14.08636 -14.07549 -10.07724 -10.06243 -10.01646 -10.01123 -9.97271 -9.18450 -7.92654 -7.01026 -6.99725 -6.99698 -5.94689 -5.94443 -5.94322 -1.02466 -1.02430 -0.99985 -0.93878 -0.93707 -0.87007 -0.80062 -0.74996 -0.72324 -0.66107 -0.63421 -0.61000 -0.59664 -0.52602 -0.49930 -0.49619 -0.49172 -0.47988 -0.45599 -0.44427 -0.43677 -0.41814 -0.40978 -0.39705 -0.39529 -0.38581 -0.37582 -0.30666 -0.30336 -0.29447 -0.29373 -0.28437 -0.28216 -0.27598 -0.27530 -0.26721 -0.25227 -0.20458 -0.10659 -0.09440 -0.05951 -0.02892 -0.02405 0.01626 0.03699 0.04766 0.05396 0.07370 0.07750 0.09794 0.10216 0.11535 0.14691 0.15400 0.15901 0.17177 0.19089 0.21427 0.22203 0.23074 0.23913 0.27586 0.28921 0.30210 0.31136 0.31868 0.33215 0.34317 0.35450 0.36489 0.38429 0.41312 0.42971 0.44710 0.45708 0.46340 0.50083 0.51608 0.53241 0.54364 0.57169 0.58074 0.59515 0.60953 0.62499 0.65167 0.67285 0.69225 0.69992 0.71756 0.72201 0.72521 0.73888 0.75426 0.76099 0.77310 0.78076 0.79639 0.80969 0.82330 0.84423 0.85993 0.87064 0.93292 0.94139 0.96061 0.99908 1.03271 1.08469 1.14873 1.20842 1.26478 1.28571 1.35381 1.39964 1.42790 1.60547 1.64904 5.00827 5.01201 5.07103 5.86128 5.86854 5.90428 7.18921 8.53255 22.30751 22.37620 22.46854 22.53002 22.58738 31.38801 31.44758 41.33835 41.36349 41.49590 41.50437 191.40503 217.38521 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 Cl S O O O O N N C C C C C H H H H H H H -0.195403 0.928278 -0.192396 -0.461851 -0.455132 -0.211006 -0.403850 -0.395572 -0.164787 -0.302479 -0.643325 0.174504 0.198610 0.279473 0.257747 0.276959 0.298920 0.304828 0.341112 0.365369 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 S O O O O N N C C C C C -0.195403 0.928278 -0.192396 -0.461851 -0.455132 -0.211006 -0.062738 -0.030203 0.114687 0.232227 -0.039577 0.174504 0.198610 0.00000 -1.28948924e+00 -5.02667497e-01 -1.05590934e+00 1.83035759e+02 -8.36049311e+00 1.27983366e+02 -1.35349088e+01 4.23335770e-01 8.45582654e+01 -14.4435 -0.0013 0.0002 0.0015 0.8755 2.3102 12.4736 32.3920 56.2157 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 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|A|A|A|A|A|A|A|A|A 9.4081 32.3131 56.2003 73.0244 112.9328 133.3588 161.4794 164.9450 165.8338 227.0024 236.1389 276.2072 347.0876 381.0600 403.3222 453.1110 476.1081 534.0241 595.7546 602.3400 631.7793 668.0199 692.7564 728.2342 785.9377 834.0386 858.0588 931.6034 954.5092 967.9261 1047.1151 1062.2078 1092.4187 1157.2151 1173.9567 1211.7030 1258.7760 1272.5358 1303.5889 1316.8109 1333.3210 1340.6219 1373.7534 1411.2940 1467.8695 1690.2455 1732.9282 2989.1551 3012.8982 3051.5835 3083.6438 3144.3021 3587.1855 3604.1774 12.1984 8.4188 9.6762 4.5427 7.8728 4.8925 4.7411 10.9208 7.2438 18.9969 4.1305 5.2023 10.3538 9.6087 6.6146 4.6672 1.2281 5.4036 4.0914 10.8666 2.3771 1.7854 4.8180 5.4930 1.3169 11.6679 4.2835 3.5584 3.3839 3.8625 2.8826 2.7226 2.2980 1.2205 3.1797 1.5761 1.4317 1.2317 1.9235 1.6881 1.2617 1.9074 1.6341 1.1128 1.0937 8.5554 9.6332 1.0836 1.0600 1.0561 1.1049 1.1111 1.0804 1.0801 0.0006 0.0052 0.0180 0.0143 0.0592 0.0513 0.0728 0.1751 0.1174 0.5768 0.1357 0.2338 0.7349 0.8221 0.6340 0.5646 0.1640 0.9079 0.8556 2.3229 0.5590 0.4694 1.3623 1.7163 0.4793 4.7821 1.8582 1.8196 1.8164 2.1321 1.8622 1.8099 1.6158 0.9630 2.5819 1.3634 1.3366 1.1752 1.9259 1.7246 1.3215 2.0198 1.8170 1.3059 1.3884 14.4009 17.0444 5.7046 5.6691 5.7941 6.1901 6.4720 8.1914 8.2670 0.7353 3.7749 3.6401 0.4114 0.4653 2.9586 1.0941 1.1993 9.2975 0.1174 1.3424 36.6762 45.6880 28.3288 38.6772 30.7408 128.0812 6.6043 2.1977 15.2548 55.8791 71.1176 3.5696 80.0657 11.0390 49.7171 47.9264 37.5686 7.7367 31.2222 9.5999 9.8317 28.0083 14.4544 60.8650 92.7481 107.6697 2.5169 99.7864 8.7383 33.4091 98.5882 4.8237 5.1530 12.5107 582.9519 376.6767 13.6429 0.6199 2.0633 4.1761 0.0214 104.7267 38.7924 17 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.12 -0.19 0.21 0.01 0.07 -0.09 -0.08 0.02 0.34 -0.08 0.28 -0.08 0.19 -0.06 -0.25 0.12 -0.15 -0.20 0.05 0.05 -0.15 0.03 -0.09 0.10 -0.01 0.11 0.00 0.00 0.07 0.00 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