Gaussian 09 GINC-KIMIK2064 CBGUSER 000268620 EM64L-G09RevD.01 1-Mar-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 228.18029999999987 0 1 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26449.inp" -scrdir="/scratch/" chk=000268620.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 000268620 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 10 12 12 13 15 15 15 16 16 16 7 13 9 15 11 16 14 26 14 7 8 12 10 9 17 11 11 18 13 19 14 20 21 22 23 24 25 1.7438 1.7517 1.3915 1.456 1.3811 1.456 1.3822 0.9957 1.2093 1.4176 1.4084 1.4485 1.3952 1.3888 1.0896 1.4305 1.395 1.0897 1.3614 1.0862 1.453 1.0955 1.0933 1.0954 1.0938 1.0963 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 7 9 11 14 7 7 8 1 1 6 6 6 9 2 2 8 7 7 11 3 3 9 6 6 13 1 1 12 4 4 5 2 2 2 20 20 21 3 3 3 23 23 24 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 16 26 8 12 12 6 10 10 9 17 17 8 11 11 11 18 18 9 10 10 13 19 19 12 14 14 5 13 13 20 21 22 21 22 22 23 24 25 24 25 25 92.0353 113.2678 115.357 111.94 119.6278 112.4751 127.8934 110.4148 127.1284 122.4519 118.4496 121.2718 120.2785 117.2605 121.4424 121.1867 117.5087 122.3393 120.152 123.3097 115.7686 120.7458 112.6459 122.5859 124.7682 112.4284 117.6181 129.9535 119.5235 111.1102 129.3663 102.1142 109.5077 110.4327 111.2798 111.7062 111.4192 108.6171 111.3832 101.9678 111.2983 111.42 111.7652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 15 15 9 9 9 16 16 11 11 11 26 26 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 17 17 2 2 8 8 7 7 18 18 6 6 19 19 1 1 12 12 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 9 9 15 15 15 11 11 16 16 16 14 14 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 10 12 14 8 11 20 21 22 9 10 23 24 25 5 13 1 10 1 10 9 17 9 17 13 19 13 19 11 18 11 18 2 11 2 11 3 10 3 10 3 9 3 9 1 14 1 14 4 5 4 5 -0.1937 179.0147 0.1199 -179.8359 -110.8972 72.8802 -176.6539 65.3225 -57.7311 57.1298 -127.6687 71.6208 -51.3027 -170.6473 0.051 -179.9673 -179.1295 1.6184 0.2222 -179.0299 -0.8551 179.0637 179.904 -0.1772 -0.1375 179.8254 179.1484 -0.8886 -179.823 0.1081 -0.7021 179.229 -176.9613 -0.7285 3.1191 179.3519 -7.2932 177.7354 176.6321 1.6608 -176.2469 -0.9126 3.8205 179.1547 -0.0123 179.9366 -179.9743 -0.0254 -179.8635 0.1159 0.1898 -179.8308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6377 LenP2D= 21008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.38D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00949 0.01388 0.01399 0.01544 0.01680 0.01782 0.01830 0.01900 0.01924 0.01928 0.01994 0.02107 0.02119 0.02153 0.02155 0.02241 0.03695 0.04120 0.10052 0.10114 0.10581 0.10696 0.13906 0.15861 0.15998 0.15999 0.16000 0.16018 0.16032 0.16089 0.16160 0.17513 0.21078 0.21801 0.23229 0.23659 0.24144 0.24989 0.25001 0.25062 0.25077 0.25204 0.25377 0.28281 0.30158 0.33290 0.34138 0.34180 0.34191 0.34349 0.34418 0.34661 0.34856 0.34888 0.35253 0.37415 0.37599 0.37918 0.39081 0.41306 0.41837 0.44533 0.45065 0.46264 0.46422 0.48073 0.48649 0.48834 0.51068 0.52736 0.93157 RFO step: Lambda=-9.26690063D-07. 1 2 3 0.00156965 0.00000357 0.00000000 0.00000200 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A38 A39 A40 A41 A42 A43 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 3.41988 3.43811 2.67360 2.80397 2.66155 2.80700 2.66231 1.87966 2.37467 2.71318 2.68808 2.72380 2.66030 2.64670 2.06796 2.72075 2.66228 2.06623 2.61914 2.06352 2.76328 2.07939 2.09032 2.08792 2.08972 2.08591 2.07900 1.55315 1.99494 2.01424 1.88796 2.07468 1.96180 2.24661 1.95429 2.20443 2.12436 2.09216 2.11626 2.07466 2.06924 2.11245 2.10090 2.07018 2.14362 2.06927 2.12575 2.05351 2.10282 1.98218 2.17382 2.12719 1.97336 2.06404 2.24579 2.12956 1.95137 2.20224 1.83926 1.91978 1.93639 1.91921 1.92968 1.91825 1.91475 1.93679 1.83576 1.92118 1.91945 1.93431 -0.00350 3.12273 0.00275 -3.13718 -2.00142 1.17710 -3.11408 1.10118 -1.02502 1.09157 -2.10021 1.13696 -0.98979 -3.08250 -0.00216 -3.13973 -3.12427 0.03188 0.00351 -3.12353 -0.01124 3.11486 -3.13646 -0.01036 -0.00142 3.13936 3.12466 -0.01774 -3.13435 -0.00957 -0.00950 3.11527 -3.13531 -0.03039 0.02140 3.12632 -0.03571 -3.12572 -3.13971 0.05347 -3.12493 -0.03284 0.03275 3.12485 -0.00131 3.13841 3.14106 -0.00240 3.14117 0.00381 0.00154 -3.13583 -0.00002 0.00006 -0.00009 -0.00005 0.00006 -0.00011 0.00012 0.00002 0.00007 0.00010 -0.00005 0.00006 0.00005 0.00002 0.00003 0.00007 -0.00007 0.00004 0.00005 -0.00001 0.00021 0.00001 0.00006 0.00003 0.00006 0.00003 0.00000 0.00000 0.00007 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00008 0.00005 -0.00002 -0.00003 0.00000 0.00007 -0.00007 0.00005 -0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00006 0.00007 -0.00001 -0.00006 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 0.00003 0.00003 0.00006 0.00000 0.00003 0.00001 0.00012 -0.00014 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00014 -0.00013 0.00014 -0.00013 0.00023 0.00020 0.00011 0.00015 0.00001 0.00001 0.00012 0.00000 0.00014 0.00006 0.00011 -0.00001 0.00006 0.00003 0.00002 0.00008 0.00004 0.00004 0.00014 0.00003 0.00013 0.00002 0.00006 0.00001 0.00005 0.00010 0.00001 -0.00007 0.00024 -0.00047 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00002 0.00001 0.00003 -0.00004 -0.00023 0.00026 -0.00007 -0.00007 0.00006 0.00001 -0.00007 0.00005 0.00008 0.00003 0.00007 -0.00010 0.00000 -0.00001 0.00001 -0.00005 0.00019 -0.00013 -0.00029 -0.00006 0.00025 -0.00002 0.00008 0.00003 0.00009 -0.00012 -0.00032 0.00014 0.00011 0.00008 -0.00025 -0.00042 0.00010 0.00009 0.00043 0.00157 -0.00044 -0.00022 -0.00038 -0.00069 0.00078 -0.00107 -0.00123 -0.00107 0.00123 -0.00152 0.00022 0.00038 0.00035 0.00051 0.00017 -0.00002 0.00002 -0.00017 -0.00027 -0.00013 -0.00013 0.00001 -0.00022 -0.00040 -0.00041 -0.00058 0.00047 -0.00066 0.00065 -0.00048 0.00098 -0.00053 0.00215 0.00064 -0.00154 -0.00010 -0.00137 0.00007 0.00007 0.00009 -0.00006 -0.00005 0.00152 -0.00136 0.00151 -0.00138 -0.00045 -0.00023 -0.00049 -0.00023 0.00037 -0.00006 0.00007 -0.00002 -0.00012 0.00017 -0.00014 0.00021 0.00016 0.00009 0.00004 -0.00004 -0.00021 0.00005 0.00000 -0.00006 0.00048 0.00000 0.00010 0.00006 0.00009 0.00000 0.00001 0.00007 0.00023 0.00014 0.00014 0.00014 -0.00006 -0.00008 0.00006 0.00030 -0.00035 0.00011 -0.00006 -0.00005 0.00034 -0.00013 -0.00017 0.00021 -0.00016 -0.00005 -0.00038 0.00022 0.00011 -0.00018 -0.00027 0.00045 0.00012 0.00012 -0.00024 0.00054 -0.00040 -0.00012 0.00031 0.00007 -0.00025 0.00001 0.00003 -0.00015 0.00016 0.00008 0.00036 -0.00049 -0.00006 -0.00002 0.00028 0.00041 0.00007 0.00001 -0.00174 -0.00296 0.00168 0.00145 0.00176 0.00407 0.00287 -0.00141 -0.00095 -0.00119 0.00167 -0.00170 -0.00045 -0.00058 -0.00055 -0.00068 -0.00016 0.00014 -0.00004 0.00026 0.00062 0.00019 0.00051 0.00009 0.00029 0.00061 0.00043 0.00075 -0.00020 0.00101 -0.00049 0.00072 -0.00116 0.00008 -0.00241 -0.00118 0.00164 0.00044 0.00134 0.00013 -0.00040 -0.00034 0.00001 0.00007 0.00179 -0.00176 0.00172 -0.00182 -0.00022 -0.00003 -0.00037 -0.00008 0.00038 -0.00005 0.00019 -0.00002 0.00001 0.00023 -0.00003 0.00021 0.00022 0.00012 0.00006 0.00003 -0.00018 0.00009 0.00015 -0.00003 0.00060 0.00002 0.00016 0.00007 0.00014 0.00011 0.00002 0.00000 0.00047 -0.00034 0.00016 0.00013 -0.00007 -0.00006 0.00010 0.00023 -0.00033 0.00012 -0.00003 -0.00009 0.00011 0.00013 -0.00024 0.00014 -0.00011 -0.00004 -0.00045 0.00026 0.00019 -0.00015 -0.00020 0.00035 0.00012 0.00011 -0.00023 0.00048 -0.00022 -0.00026 0.00002 0.00001 0.00000 -0.00001 0.00011 -0.00012 0.00025 -0.00003 0.00005 -0.00035 0.00005 0.00006 0.00002 -0.00001 0.00017 0.00010 -0.00131 -0.00139 0.00124 0.00123 0.00138 0.00339 0.00364 -0.00247 -0.00218 -0.00226 0.00291 -0.00322 -0.00024 -0.00021 -0.00021 -0.00018 0.00001 0.00013 -0.00002 0.00009 0.00035 0.00006 0.00038 0.00010 0.00006 0.00021 0.00003 0.00017 0.00027 0.00035 0.00016 0.00024 -0.00019 -0.00045 -0.00027 -0.00054 0.00010 0.00034 -0.00004 0.00020 -0.00033 -0.00025 -0.00005 0.00003 0.00331 -0.00312 0.00323 -0.00320 3.41966 3.43808 2.67322 2.80389 2.66193 2.80694 2.66250 1.87964 2.37469 2.71342 2.68804 2.72401 2.66052 2.64682 2.06802 2.72078 2.66210 2.06632 2.61929 2.06349 2.76388 2.07941 2.09048 2.08799 2.08987 2.08601 2.07902 1.55315 1.99542 2.01390 1.88812 2.07481 1.96173 2.24654 1.95439 2.20466 2.12403 2.09228 2.11623 2.07457 2.06935 2.11258 2.10067 2.07032 2.14351 2.06924 2.12530 2.05377 2.10302 1.98203 2.17363 2.12753 1.97348 2.06415 2.24556 2.13004 1.95116 2.20199 1.83929 1.91979 1.93638 1.91919 1.92979 1.91813 1.91500 1.93675 1.83581 1.92084 1.91950 1.93437 -0.00348 3.12272 0.00293 -3.13707 -2.00273 1.17572 -3.11284 1.10241 -1.02364 1.09495 -2.09657 1.13449 -0.99197 -3.08477 0.00075 3.14024 -3.12450 0.03167 0.00330 -3.12371 -0.01122 3.11499 -3.13648 -0.01027 -0.00108 3.13942 3.12504 -0.01764 -3.13429 -0.00936 -0.00948 3.11545 -3.13504 -0.03004 0.02157 3.12656 -0.03590 -3.12617 -3.13998 0.05293 -3.12483 -0.03250 0.03271 3.12504 -0.00164 3.13816 3.14101 -0.00238 -3.13870 0.00069 0.00477 -3.13903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000051 0.006177 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895928e-06 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 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 10 12 12 13 15 15 15 16 16 16 7 13 9 15 11 16 14 26 14 7 8 12 10 9 17 11 11 18 13 19 14 20 21 22 23 24 25 1.8097 1.8194 1.4148 1.4838 1.4084 1.4854 1.4088 0.9947 1.2566 1.4358 1.4225 1.4414 1.4078 1.4006 1.0943 1.4398 1.4088 1.0934 1.386 1.092 1.4623 1.1004 1.1061 1.1049 1.1058 1.1038 1.1002 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A38 A39 A40 A41 A42 A43 7 9 11 14 7 7 8 1 1 6 6 6 9 2 2 8 7 7 11 3 3 9 6 6 13 1 1 12 4 4 5 2 2 2 20 20 21 3 3 3 23 23 24 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 16 26 8 12 12 6 10 10 9 17 17 8 11 11 11 18 18 9 10 10 13 19 19 12 14 14 5 13 13 20 21 22 21 22 22 23 24 25 24 25 25 88.9889 114.3018 115.4074 108.1722 118.8705 112.4027 128.7212 111.9726 126.3047 121.7167 119.8721 121.2529 118.8691 118.5585 121.0345 120.373 118.6126 122.8201 118.5605 121.7965 117.6576 120.4829 113.5703 124.5509 121.8788 113.0651 118.2605 128.6743 122.0147 111.8055 126.1793 105.3821 109.9953 110.9468 109.9625 110.5627 109.9078 109.7068 110.9697 105.1815 110.0757 109.9763 110.8278 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 13 13 7 7 15 15 9 9 9 16 16 11 11 11 26 26 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 17 17 2 2 8 8 7 7 18 18 6 6 19 19 1 1 12 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 13 13 9 9 15 15 15 11 11 16 16 16 14 14 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 6 10 12 14 8 11 20 21 22 9 10 23 24 25 5 13 1 10 1 10 9 17 9 17 13 19 13 19 11 18 11 18 2 11 2 11 3 10 3 10 3 9 3 9 1 14 1 14 4 5 4 -0.2004 178.9194 0.1576 -179.7471 -114.6727 67.4431 -178.4234 63.0929 -58.7292 62.5422 -120.3332 65.1433 -56.7107 -176.6144 -0.1237 180.107 -179.0073 1.8265 0.2011 -178.9651 -0.6438 178.4685 -179.7058 -0.5934 -0.0816 179.8721 179.0298 -1.0165 -179.585 -0.5484 -0.5445 178.4921 -179.6401 -1.7415 1.2264 179.125 -2.0461 -179.0906 -179.892 3.0635 -179.0454 -1.8813 1.8763 179.0404 -0.0751 179.8174 179.9698 -0.1377 -180.0241 0.2181 0.0881 -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 = 0.0001|-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|-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 = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.18029999999987 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.887346 0.000000 5.165443 2.918822 0.000000 3.963319 7.736552 8.335739 0.000000 3.094214 8.393668 8.199730 2.240588 0.000000 2.602846 3.660093 4.179406 4.262071 4.737094 0.000000 1.743788 4.161409 3.621970 4.812514 4.606853 1.417572 0.000000 3.947169 2.373835 3.733465 5.365962 6.104609 1.408357 2.442728 0.000000 4.500053 1.391465 2.474644 6.623356 7.087202 2.403260 2.770826 1.388769 0.000000 2.815066 3.731658 2.351280 6.207242 5.866406 2.465516 1.395233 2.863066 2.456173 0.000000 4.057727 2.461569 1.381099 6.985596 6.991036 2.800546 2.385492 2.456146 1.430540 1.394975 0.000000 2.596485 4.937375 5.611609 2.835719 3.672700 1.448540 2.382800 2.566656 3.787975 3.705067 4.236909 0.000000 1.751722 5.998815 6.112068 2.338434 2.408797 2.338877 2.515214 3.695838 4.720595 3.899881 4.806712 1.361415 0.000000 2.745794 7.408802 7.537965 1.382223 1.209273 3.760410 3.920160 5.068545 6.157814 5.277620 6.249877 2.550500 1.452959 0.000000 6.655317 1.456043 3.180335 8.590254 9.207787 4.564810 4.954336 3.356429 2.378427 4.391021 3.110843 5.827439 6.848194 8.249010 0.000000 6.233098 2.963269 1.456003 9.216937 9.208620 5.030434 4.659647 4.359822 3.039480 3.485291 2.397860 6.456419 7.069849 8.499636 3.382874 0.000000 4.782709 2.593093 4.624153 5.434834 6.543052 2.182598 3.440158 1.089567 2.154464 3.952572 3.444196 2.871461 4.179599 5.413418 3.525910 5.083493 0.000000 3.066886 4.616674 2.561583 6.834420 6.149548 3.461542 2.181935 3.952717 3.444534 1.089732 2.158842 4.564171 4.496145 5.756564 5.151671 3.706814 5.042170 0.000000 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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 -88.12163 -18.80267 -18.79507 -18.79021 -18.76419 -10.04136 -9.97582 -9.96972 -9.94804 -9.94764 -9.94697 -9.94431 -9.92913 -9.92594 -9.92159 -9.91997 -7.72587 -5.74791 -5.74246 -5.73662 -1.03436 -0.99365 -0.97258 -0.94591 -0.84628 -0.77972 -0.72366 -0.70082 -0.68062 -0.64840 -0.63553 -0.60329 -0.56956 -0.53783 -0.52598 -0.48804 -0.47853 -0.46215 -0.43906 -0.42840 -0.41656 -0.41529 -0.41505 -0.41077 -0.40362 -0.39636 -0.38778 -0.37711 -0.36722 -0.34500 -0.33963 -0.32422 -0.31818 -0.30962 -0.28850 -0.27681 -0.26863 -0.26101 -0.23800 -0.22905 -0.21126 -0.20377 -0.09469 -0.04625 -0.02359 0.00118 0.03093 0.04060 0.04309 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22734 0.97808 1.00590 1.09078 0.85845 1.79137 1.79904 1.80690 0.21122 0.20989 0.20907 0.61929 0.71991 0.81417 0.26769 0.49178 0.80517 1.13228 0.85944 0.93789 0.91294 1.08109 1.26541 1.10254 0.25003 0.41127 0.34438 1.13228 0.85943 0.93975 0.90350 1.03226 1.28406 1.13430 0.19957 0.42967 0.36150 1.13230 0.85947 0.94873 0.87715 1.06492 1.13816 1.26437 0.28554 0.35579 0.50878 1.13245 0.85922 0.97301 0.83776 1.19781 1.17445 1.03847 0.31900 0.32295 0.36184 1.17430 0.81390 0.75541 0.36989 0.92712 0.89298 0.81724 -0.16790 -0.43718 0.15642 1.17428 0.81379 0.73938 0.70823 0.89636 0.91455 0.83088 0.05237 0.04784 0.26435 1.17431 0.81395 0.74774 0.57227 0.91691 0.93760 0.78861 0.15605 0.21547 0.23696 1.17435 0.81391 0.76441 0.31759 0.83798 0.87762 0.85137 -0.04144 -0.01052 0.19934 1.17427 0.81403 0.74441 0.55647 0.90341 0.94090 0.81067 0.04404 0.19631 0.22139 1.17438 0.81392 0.77009 0.31319 0.82469 0.89547 0.83795 -0.05829 0.01979 0.19248 1.17434 0.81395 0.75086 0.54467 0.90580 0.94411 0.77903 0.07596 0.17373 0.19911 1.17425 0.81396 0.74875 0.58436 0.91582 0.87027 0.87049 0.02420 -0.02545 0.28137 1.17451 0.81385 0.80487 0.16126 0.93055 0.80429 0.76153 0.12482 0.09703 0.14607 1.17434 0.81427 0.74926 0.68833 0.88185 0.96581 0.79964 0.16301 0.18510 0.11343 1.17433 0.81427 0.74886 0.69480 0.83503 0.99520 0.82040 0.13981 0.19346 0.12520 0.51220 0.21478 0.51066 0.21122 0.51049 0.19562 0.51624 0.25039 0.51783 0.25412 0.51543 0.23608 0.51763 0.25407 0.51122 0.22307 0.51626 0.25326 0.47002 0.14350 3.4788 -2.2207 -0.4342 4.1500 -90.1633 -96.1755 -101.8437 10.5272 3.4860 -3.8595 5.8975 -0.1147 -5.7828 10.5272 3.4860 -3.8595 87.3278 -37.1931 -9.7170 25.0419 -79.6202 -22.6232 10.7750 -9.7596 -3.7595 -13.9550 -4659.3379 -931.3662 -221.3559 421.4323 146.4252 29.1533 -42.8384 38.9828 -52.0718 -1027.3034 -929.4144 -198.4858 -82.6889 21.0056 10.5109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.18029999999987 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025967 0.000000 5.286888 2.911632 0.000000 4.071459 7.812111 8.443194 0.000000 3.121428 8.505203 8.324063 2.332596 0.000000 2.698308 3.726897 4.245447 4.285686 4.782066 0.000000 1.809720 4.228413 3.695454 4.867216 4.653595 1.435754 0.000000 4.048102 2.420300 3.760089 5.396760 6.166598 1.422470 2.461097 0.000000 4.613168 1.414807 2.488673 6.679632 7.171983 2.443274 2.813634 1.400572 0.000000 2.876411 3.768744 2.410505 6.274833 5.932667 2.483623 1.407768 2.863329 2.472965 0.000000 4.148636 2.484940 1.408431 7.056079 7.073754 2.837299 2.422004 2.464484 1.439758 1.408816 0.000000 2.684566 4.999948 5.672243 2.860620 3.717610 1.441372 2.390887 2.581867 3.821204 3.718540 4.266813 0.000000 1.819368 6.092451 6.210394 2.377710 2.426261 2.365629 2.543419 3.740358 4.786673 3.942188 4.868487 1.385990 0.000000 2.822696 7.499551 7.655368 1.408836 1.256623 3.786427 3.967773 5.107759 6.225298 5.344453 6.325836 2.567509 1.462264 0.000000 6.792799 1.483799 3.137319 8.720629 9.345368 4.671033 5.027228 3.463235 2.435413 4.409738 3.119469 5.939655 6.974210 8.377233 0.000000 6.298484 3.074003 1.485398 9.271525 9.266968 5.078875 4.696402 4.406249 3.106118 3.512380 2.446489 6.488048 7.120573 8.558666 3.509990 0.000000 4.895990 2.620852 4.639001 5.461640 6.614605 2.199128 3.465332 1.094317 2.153860 3.957368 3.449773 2.898034 4.233069 5.453739 3.643674 5.128050 0.000000 3.118936 4.639272 2.601476 6.930373 6.236971 3.488671 2.201341 3.956191 3.454032 1.093402 2.157123 4.591963 4.553613 5.850119 5.136615 3.698388 5.049974 0.000000 3.731534 5.313029 6.448999 2.614712 4.134953 2.248382 3.429196 2.958016 4.334416 4.690512 5.045072 1.091969 2.170703 2.884419 6.267484 7.172868 2.858251 5.621598 0.000000 7.828284 2.068488 3.926461 9.585655 10.333265 5.603667 6.044624 4.300152 3.329136 5.419658 4.073211 6.831136 7.936158 9.325480 1.100367 3.952248 4.291646 6.127483 7.059522 0.000000 6.695231 2.132532 3.810328 8.336435 9.055750 4.550099 5.028450 3.417923 2.739453 4.625660 3.535773 5.680165 6.728987 8.067135 1.106149 4.455223 3.480128 5.409240 5.931113 1.807062 0.000000 6.722739 2.143504 2.464795 9.122854 9.481913 4.956467 4.995824 3.949368 2.720818 4.120450 2.856635 6.312356 7.185679 8.618196 1.104880 2.991160 4.379691 4.645778 6.799783 1.812624 1.810148 0.000000 6.072719 3.734464 2.130041 9.106005 8.986936 5.110207 4.625236 4.634744 3.523959 3.510467 2.766438 6.438814 6.958044 8.344735 4.446820 1.105835 5.404027 3.590538 7.163158 4.908846 5.351687 4.025155 0.000000 6.688025 2.371304 2.144379 9.244474 9.513413 5.042216 4.974167 4.110310 2.830567 3.991443 2.723096 6.425909 7.245935 8.686726 2.944035 1.103815 4.629098 4.425393 6.964297 3.191090 3.977934 2.731174 1.810876 0.000000 7.159256 3.871968 2.067045 10.292150 10.194735 6.084517 5.612830 5.410685 4.059899 4.330347 3.331161 7.507728 8.096159 9.534187 3.963816 1.100161 6.117268 4.325747 8.212932 4.262995 4.935206 3.244230 1.806788 1.814478 0.000000 4.780332 8.806777 9.384597 0.994675 2.388272 5.263551 5.762831 6.391278 7.668788 7.166934 8.007561 3.847806 3.228013 1.961702 9.706257 10.221932 6.442364 7.758965 3.587089 10.573224 9.301657 10.099846 10.024504 10.217674 11.238171 0.000000 1.2523187 0.2241766 0.1965059 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6353 LenP2D= 20829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1122.78633201158 -1122.79938872185 -0.013056710269 -1123.04666023346 -0.247271511611 -1123.01425917381 0.032401059657 -1123.10084374142 -0.086584567612 -1123.10898577945 -0.008142038036 -1123.11005700608 -0.001071226628 -1123.11014638431 -0.000089378229 -1123.11015729080 -0.000010906485 -1123.11016540003 -0.000008109231 -1123.11016523823 0.000000161793 -1123.11016553105 -0.000000292817 -1123.11016564104 -0.000000109985 -1123.11016567670 -0.000000035666 -1123.11016567759 -0.000000000889 -1123.11016567766 -0.000000000069 -1123.11016567767 -0.000000000005 -1123.11016568 17 1.119769851428e+03 -4.980421166051e+03 1.568261857902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36867905e+00 -8.73675748e-01 -1.70840225e-01 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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015116092 0.045944362 0.013506956 0.003864694 -0.002477403 -0.009281834 0.003982303 0.000583657 0.009210492 -0.000619473 -0.030344548 -0.008682931 -0.038107125 0.062033290 0.018388881 -0.010985103 -0.015395797 -0.003234231 0.005246049 -0.004561076 -0.002030999 -0.003221929 0.000878893 -0.000891766 -0.005801898 -0.000255537 -0.006257357 -0.004459115 0.002479124 0.001856079 -0.007411690 0.000637166 0.005166665 0.021644726 -0.015746371 -0.004740124 -0.014336214 -0.001017825 -0.000111027 0.024014743 -0.043455868 -0.012864639 0.009033910 -0.004033606 -0.006406436 0.010959350 0.004172616 0.003893516 0.001689185 -0.002450003 -0.001221243 0.002249841 0.001741336 0.000520871 -0.003676729 -0.002365862 -0.000576129 0.006273182 -0.002937744 0.006735402 -0.001655999 -0.004625806 0.007206404 0.003355759 0.003238403 0.005861034 0.000686906 0.003729456 -0.007670759 0.002018732 -0.002107633 -0.003545243 0.006827709 0.001512862 -0.006157800 0.003544277 0.004823913 0.001326218 0.062033290 0.013555272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1123.12607791430 -1123.12613112604 -0.000053211736 -1123.12612797303 0.000003153014 -1123.12613215272 -0.000004179690 -1123.12618696118 -0.000054808467 -1123.12618620005 0.000000761128 -1123.12618723548 -0.000001035421 -1123.12618723339 0.000000002083 -1123.12618727378 -0.000000040383 -1123.12618727499 -0.000000001216 -1123.12618727505 -0.000000000061 -1123.12618727502 0.000000000036 -1123.12618728 12 1.118752592263e+03 -4.942233901043e+03 1.549835008165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22727 0.97903 1.00552 1.09533 0.87935 1.79019 1.79754 1.80687 0.21163 0.21045 0.20936 0.59999 0.69562 0.80940 0.30050 0.51364 0.81854 1.13234 0.85941 0.94062 0.91859 1.06618 1.26127 1.09699 0.25700 0.41860 0.35237 1.13233 0.85941 0.94094 0.91507 1.03234 1.29145 1.10217 0.22888 0.43856 0.35359 1.13237 0.85939 0.95380 0.89031 1.06128 1.12163 1.26028 0.28496 0.36331 0.50460 1.13255 0.85914 0.97715 0.85973 1.20066 1.13195 1.03635 0.34464 0.32845 0.37483 1.17432 0.81393 0.75564 0.38532 0.92338 0.88571 0.81455 -0.17760 -0.43829 0.14071 1.17439 0.81382 0.73594 0.74199 0.87532 0.89350 0.81911 0.06963 0.05248 0.25707 1.17433 0.81398 0.74702 0.58321 0.90671 0.93129 0.79115 0.15218 0.21001 0.23925 1.17441 0.81394 0.76389 0.34248 0.83111 0.86902 0.84101 -0.04823 -0.00539 0.19789 1.17431 0.81404 0.74521 0.56791 0.89664 0.93522 0.80702 0.04333 0.19432 0.22464 1.17444 0.81395 0.76797 0.34475 0.81019 0.88820 0.83276 -0.04759 0.00457 0.19238 1.17437 0.81396 0.75228 0.56183 0.90610 0.93330 0.77450 0.06730 0.17297 0.20454 1.17437 0.81399 0.74636 0.60112 0.90308 0.84200 0.85371 0.00686 0.00260 0.27276 1.17460 0.81388 0.80216 0.22382 0.91531 0.78821 0.74795 0.12139 0.08401 0.15590 1.17438 0.81431 0.74691 0.69710 0.87346 0.96728 0.78444 0.16402 0.19156 0.11503 1.17438 0.81431 0.74735 0.69950 0.86052 0.98220 0.78280 0.15784 0.19545 0.11456 0.50979 0.22080 0.50895 0.21776 0.50730 0.19943 0.51376 0.25282 0.51255 0.26189 0.50998 0.23785 0.51248 0.26054 0.50888 0.23190 0.51366 0.25277 0.47240 0.14064 Mulliken charges: 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 S O O O O C C C C C C C C C C C H H H H H H H H H H 0.308679 -0.303362 -0.294740 -0.431914 -0.245465 0.722332 -0.433228 -0.549128 0.219873 -0.402639 0.218379 -0.361151 -0.216840 0.172758 -0.528496 -0.528917 0.269410 0.273296 0.293266 0.233422 0.225565 0.252176 0.226974 0.259218 0.233566 0.386966 0.00000 1.40937640e+00 -8.02734344e-01 -2.51335299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5823 -2.0403 -0.6388 4.1718 -91.0959 -96.1940 -101.8546 11.4219 3.6390 -4.0133 5.2856 0.1875 -5.4731 11.4219 3.6390 -4.0133 99.5159 -33.4360 -15.0990 28.1880 -79.0708 -29.6514 14.4008 -9.8164 -4.7240 -16.9671 -4792.5877 -958.2490 -249.1603 448.0003 154.8586 48.2146 -48.8598 33.5040 -59.2232 -1048.1300 -953.3098 -204.5358 -97.6855 20.0010 15.5499 0 -1123.1261873 7.891E-9 1.023E-4 3.9297207,0.13941,-4.0691307,8.4919135,2.7055038,-2.9837634 C01 [X(C11H10O4S1)] 1.4093764 -0.8027343 -0.2513353 @ 0.000048124 0.000032483 0.000016837 -0.000063892 0.000032886 0.000095463 0.000117859 0.000025839 -0.000125647 0.000003811 -0.000148459 0.000107102 0.000000604 0.000031717 0.000217339 0.000127615 -0.000114024 -0.000040601 -0.000133331 0.000169164 0.000060353 -0.000081283 0.000109147 0.000025375 0.000182897 -0.000135832 -0.000065447 0.000130502 -0.000112039 -0.000079663 -0.000159887 0.000046320 0.000098988 -0.000078024 -0.000098439 -0.000004349 0.000179613 0.000043618 0.000165011 -0.000198887 0.000131812 -0.000502546 -0.000009995 0.000000443 -0.000145901 -0.000035292 0.000020288 0.000174196 0.000004889 -0.000028567 -0.000009675 0.000011659 0.000034881 0.000008648 0.000019060 0.000003431 0.000005917 0.000006025 -0.000005297 0.000001000 -0.000024421 -0.000035074 0.000048116 -0.000001399 0.000013207 0.000041161 -0.000014444 0.000015397 -0.000061870 -0.000014953 -0.000025641 -0.000044506 0.000001393 -0.000002834 0.000003741 -0.000018243 -0.000004430 0.000010956 228.18029999999987 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000268620 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16493.inp" -scrdir="/scratch/" chk=000268620-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 000268620 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000479 0.000108 0.017789 0.005983 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.562424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.5201223198 188 436 188 62 62 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 26 26 26 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 0 0 0 0 0 228.18029999999987 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025966 0.000000 5.286888 2.911632 0.000000 4.071459 7.812111 8.443194 0.000000 3.121428 8.505203 8.324063 2.332596 0.000000 2.698307 3.726897 4.245447 4.285687 4.782066 0.000000 1.809720 4.228413 3.695454 4.867216 4.653595 1.435754 0.000000 4.048101 2.420300 3.760089 5.396760 6.166598 1.422470 2.461097 0.000000 4.613167 1.414807 2.488673 6.679632 7.171983 2.443274 2.813634 1.400572 0.000000 2.876410 3.768744 2.410505 6.274833 5.932666 2.483623 1.407768 2.863329 2.472966 0.000000 4.148635 2.484940 1.408431 7.056079 7.073754 2.837299 2.422004 2.464485 1.439758 1.408816 0.000000 2.684565 4.999948 5.672243 2.860621 3.717610 1.441372 2.390886 2.581867 3.821204 3.718540 4.266812 0.000000 1.819367 6.092450 6.210394 2.377710 2.426261 2.365629 2.543419 3.740358 4.786673 3.942188 4.868487 1.385990 0.000000 2.822697 7.499551 7.655368 1.408835 1.256623 3.786427 3.967773 5.107758 6.225298 5.344453 6.325836 2.567509 1.462264 0.000000 6.792798 1.483800 3.137318 8.720629 9.345367 4.671033 5.027228 3.463235 2.435413 4.409738 3.119469 5.939655 6.974209 8.377233 0.000000 6.298484 3.074003 1.485398 9.271526 9.266968 5.078875 4.696402 4.406250 3.106119 3.512381 2.446490 6.488049 7.120573 8.558667 3.509991 0.000000 4.895990 2.620852 4.639001 5.461641 6.614605 2.199128 3.465332 1.094317 2.153859 3.957368 3.449773 2.898035 4.233070 5.453739 3.643675 5.128051 0.000000 3.118935 4.639272 2.601477 6.930373 6.236970 3.488671 2.201340 3.956191 3.454033 1.093402 2.157124 4.591962 4.553612 5.850119 5.136615 3.698389 5.049975 0.000000 3.731533 5.313029 6.448999 2.614712 4.134952 2.248382 3.429196 2.958016 4.334416 4.690512 5.045072 1.091969 2.170703 2.884418 6.267484 7.172868 2.858251 5.621598 0.000000 7.828283 2.068488 3.926461 9.585655 10.333265 5.603667 6.044624 4.300152 3.329135 5.419658 4.073211 6.831136 7.936158 9.325480 1.100368 3.952248 4.291646 6.127483 7.059522 0.000000 6.695231 2.132533 3.810328 8.336436 9.055750 4.550099 5.028450 3.417923 2.739454 4.625660 3.535773 5.680165 6.728987 8.067135 1.106150 4.455224 3.480128 5.409240 5.931113 1.807062 0.000000 6.722739 2.143504 2.464795 9.122854 9.481913 4.956467 4.995824 3.949369 2.720818 4.120451 2.856636 6.312356 7.185679 8.618196 1.104879 2.991161 4.379691 4.645778 6.799783 1.812623 1.810148 0.000000 6.072719 3.734464 2.130041 9.106006 8.986935 5.110207 4.625236 4.634744 3.523959 3.510468 2.766438 6.438814 6.958043 8.344735 4.446821 1.105835 5.404028 3.590538 7.163158 4.908846 5.351687 4.025156 0.000000 6.688025 2.371304 2.144379 9.244474 9.513414 5.042216 4.974167 4.110310 2.830568 3.991443 2.723096 6.425909 7.245935 8.686726 2.944035 1.103816 4.629098 4.425394 6.964298 3.191089 3.977934 2.731173 1.810877 0.000000 7.159255 3.871968 2.067045 10.292151 10.194736 6.084517 5.612830 5.410686 4.059900 4.330347 3.331162 7.507728 8.096159 9.534187 3.963816 1.100161 6.117268 4.325748 8.212932 4.262995 4.935207 3.244230 1.806788 1.814478 0.000000 4.780332 8.806776 9.384597 0.994674 2.388272 5.263551 5.762831 6.391278 7.668787 7.166933 8.007561 3.847806 3.228012 1.961702 9.706257 10.221932 6.442364 7.758964 3.587089 10.573224 9.301656 10.099846 10.024504 10.217674 11.238171 0.000000 C11H10O4S 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 0 0 0 0 0 228.18029999999987 AuxInfo=1/0/N:15,16,8,12,10,6,9,11,7,13,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOOOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s8;s7;s3s9s10;s6;s1s12;s4s5s13;s2;s3;s8;s10;s12;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2523188 0.2241766 0.1965059 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= 7260 NPrTT= 36950 LenC2= 6353 LenP2D= 20829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1122.80810724182 -1122.78099658371 0.027110658109 -1123.03696231465 -0.255965730933 -1122.95843374972 0.078528564932 -1123.11214992572 -0.153716176004 -1123.12456290055 -0.012412974830 -1123.12589089715 -0.001327996597 -1123.12605460622 -0.000163709072 -1123.12607501325 -0.000020407028 -1123.12619880054 -0.000123787293 -1123.12619778812 0.000001012419 -1123.12619924677 -0.000001458645 -1123.12619920977 0.000000036992 -1123.12619930350 -0.000000093723 -1123.12619930757 -0.000000004077 -1123.12619930776 -0.000000000187 -1123.12619930776 -0.000000000003 -1123.12619930778 -0.000000000022 -1123.12619931 18 1.118752492195e+03 -4.942233698358e+03 1.549834884536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 9.03D+02 1.90D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 2.89D+02 3.21D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.62D+00 1.09D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 1.53D-03 4.63D-03. 63 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 3.65D-07 5.68D-05. 13 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 3.61D-11 5.38D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 4.48D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.450 1.742 145.024 1.492 7.189 72.723 554.676 33.494 333.912 8.537 39.009 116.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1220.900S Thu Mar 1 08:49:13 2018 -88.12714 -18.81197 -18.79578 -18.79208 -18.76762 -10.04514 -9.98043 -9.97537 -9.95643 -9.95609 -9.95012 -9.94977 -9.93736 -9.93322 -9.92790 -9.92587 -7.72817 -5.75042 -5.74578 -5.73886 -1.01653 -0.97738 -0.95652 -0.93692 -0.83098 -0.77138 -0.71945 -0.69491 -0.67592 -0.64482 -0.63297 -0.60166 -0.56564 -0.53348 -0.52354 -0.48227 -0.47424 -0.45814 -0.43231 -0.42264 -0.41867 -0.40905 -0.40847 -0.40376 -0.40243 -0.39016 -0.38669 -0.37436 -0.36301 -0.34507 -0.34229 -0.32375 -0.31926 -0.31089 -0.28532 -0.27615 -0.26759 -0.25728 -0.23813 -0.23045 -0.21218 -0.20694 -0.10444 -0.05117 -0.03217 -0.02024 0.01848 0.02803 0.03320 0.04496 0.05434 0.08227 0.10295 0.10705 0.11375 0.12159 0.13374 0.14467 0.14873 0.15630 0.15931 0.16695 0.17145 0.17350 0.19808 0.20031 0.21162 0.22163 0.22788 0.23643 0.24799 0.24985 0.25657 0.26289 0.27621 0.29099 0.29644 0.32097 0.32663 0.32937 0.33760 0.34310 0.34768 0.36086 0.36342 0.36769 0.37539 0.38801 0.39128 0.41017 0.42633 0.42942 0.43820 0.45069 0.45905 0.46762 0.47139 0.48321 0.50716 0.53096 0.54222 0.54873 0.57632 0.58600 0.58746 0.60379 0.61676 0.64579 0.65571 0.66867 0.70058 0.71723 0.74803 0.76669 0.77099 0.78657 0.80929 0.81657 0.83900 0.84792 0.85804 0.87876 0.90774 0.93265 0.93602 0.94953 0.95590 0.96765 0.99680 1.02141 1.02762 1.05832 1.06867 1.06928 1.10787 1.11907 1.12734 1.13489 1.15876 1.16852 1.18845 1.31359 1.32997 1.38450 1.57360 1.70017 1.71069 1.74274 5.08398 5.12185 5.22805 7.53183 22.24872 22.40487 22.50083 22.50401 22.52562 22.56709 22.57649 22.63212 22.70297 22.72692 22.77505 41.45063 41.53533 41.53833 41.55435 191.81142 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 22 23 24 25 26 S O O O O C C C C C C C C C C C H H H H H H H H H H 0.308611 -0.303318 -0.294754 -0.431909 -0.245465 0.722279 -0.433027 -0.549021 0.219520 -0.402728 0.218523 -0.361053 -0.216907 0.172781 -0.528418 -0.528929 0.269408 0.273350 0.293207 0.233395 0.225553 0.252167 0.226978 0.259222 0.233572 0.386964 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 S O O O O C C C C C C C C C C C 0.308611 -0.303318 -0.294754 -0.044945 -0.245465 0.722279 -0.433027 -0.279613 0.219520 -0.129378 0.218523 -0.067846 -0.216907 0.172781 0.182697 0.190842 0.00000 1.42050166e+00 8.11874440e-01 1.30192938e-01 2.81450041e+02 1.74224215e+00 1.45023710e+02 1.49247601e+00 7.18872885e+00 7.27231594e+01 -7.7070 -1.8658 -0.0023 -0.0014 -0.0011 5.1845 50.0641 62.8368 85.3110 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.0130 62.8352 85.2940 101.5944 107.7006 114.4242 152.8170 157.0726 175.7313 211.3678 242.7890 268.0578 284.5932 294.7116 352.2959 374.9572 410.3519 418.6582 474.4068 479.8078 499.3409 565.7723 574.8028 620.5636 653.5873 676.2327 688.8022 712.2960 719.5027 746.9824 775.6447 873.6663 876.9577 907.6189 918.2984 944.2286 956.4622 1012.7723 1099.3805 1111.9709 1114.0762 1124.6493 1147.6302 1157.0568 1177.1229 1214.5681 1232.4024 1292.4268 1308.0546 1368.6624 1397.4607 1424.3337 1442.7692 1457.3942 1458.2335 1466.9628 1476.4592 1486.7464 1515.2814 1557.7837 1610.7109 1643.1259 2974.6750 2980.6691 3071.8242 3081.2533 3124.9058 3128.9319 3160.6801 3168.6086 3192.3663 3531.3525 4.4921 7.6816 4.9514 4.7403 2.8854 5.7283 1.2405 1.0986 2.8126 4.6305 5.6501 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