Gaussian 09 GINC-KIMIK2080 CBGUSER 000142683 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.18289999999996 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7459.inp" -scrdir="/scratch/" chk=000142683.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 16 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 6 6 6 7 7 7 4 8 5 8 8 5 6 7 9 10 11 12 13 14 1.7526 1.751 1.7526 1.751 1.2218 1.3475 1.4992 1.4992 1.0954 1.0959 1.092 1.0954 1.096 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 5 2 2 4 4 4 4 9 9 10 5 5 5 12 12 13 1 1 2 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 5 6 6 4 7 7 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 96.9253 96.9276 116.6282 116.488 126.8818 116.6254 116.5022 126.8708 110.3422 110.518 113.3699 108.2513 107.5272 106.6227 110.3386 110.5157 113.3689 108.257 107.5266 106.625 112.8929 123.553 123.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 8 8 5 5 1 1 6 6 1 1 1 5 5 5 2 2 2 4 4 4 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 8 8 5 5 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 2 3 4 7 1 3 2 7 2 7 9 10 11 9 10 11 12 13 14 12 13 14 -0.1345 179.389 -0.0277 179.8983 -0.2336 179.3408 0.1326 -179.7933 0.2525 -179.2714 -179.2144 1.2617 66.1707 -53.5249 -173.1588 -114.3618 125.9426 6.3087 66.1569 -53.5419 -173.1766 -114.3187 125.9825 6.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 2346 NPrTT= 11210 LenC2= 2228 LenP2D= 7572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.80D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00776 0.01026 0.01469 0.01488 0.02151 0.06191 0.07133 0.07201 0.07231 0.07300 0.14469 0.15884 0.16000 0.16000 0.16005 0.16146 0.16745 0.20630 0.25000 0.25000 0.25000 0.25536 0.26745 0.29728 0.30355 0.32460 0.33511 0.34136 0.34159 0.34196 0.34454 0.34588 0.35350 0.53114 0.82380 RFO step: Lambda=-1.45593770D-07. 1 2 3 0.00149213 0.00000163 0.00000000 0.00000159 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.45804 3.51307 3.45805 3.51306 2.33902 2.58285 2.85380 2.85380 2.08965 2.08964 2.08156 2.08965 2.08964 2.08156 1.68771 1.68771 2.05422 1.99922 2.22974 2.05422 1.99922 2.22974 1.93902 1.93889 1.94215 1.87731 1.88194 1.88180 1.93904 1.93886 1.94215 1.87731 1.88194 1.88180 1.94090 2.17114 2.17114 0.00011 3.14149 -0.00023 3.14132 -0.00019 3.14143 0.00025 -3.14130 0.00005 -3.14157 -3.14129 0.00027 1.04662 -1.04251 -3.13940 -2.09521 2.09884 0.00195 1.04643 -1.04270 -3.13958 -2.09513 2.09892 0.00204 0.00013 -0.00009 0.00013 -0.00009 0.00008 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00043 0.00051 -0.00043 0.00026 -0.00012 -0.00011 -0.00011 -0.00007 -0.00002 -0.00010 -0.00007 -0.00003 -0.00010 -0.00009 -0.00009 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00011 0.00013 0.00017 -0.00016 -0.00009 0.00005 -0.00009 0.00011 0.00017 -0.00016 -0.00009 0.00005 0.00032 -0.00016 -0.00016 0.00026 0.00026 -0.00042 0.00008 -0.00029 0.00004 0.00043 -0.00007 0.00002 -0.00035 0.00001 -0.00036 -0.00193 -0.00174 -0.00201 -0.00193 -0.00174 -0.00200 -0.00214 -0.00195 -0.00220 -0.00178 -0.00159 -0.00184 0.00024 -0.00011 0.00024 -0.00011 -0.00005 -0.00006 -0.00002 -0.00002 0.00005 0.00001 0.00007 0.00005 0.00002 0.00007 0.00003 0.00003 -0.00005 -0.00015 0.00020 -0.00004 -0.00015 0.00020 0.00004 -0.00006 -0.00006 0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00006 0.00005 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00042 -0.00012 0.00083 0.00044 0.00068 0.00022 -0.00090 -0.00051 -0.00018 0.00034 -0.00053 0.00000 -0.00063 -0.00067 -0.00065 -0.00029 -0.00034 -0.00031 -0.00013 -0.00018 -0.00019 -0.00064 -0.00069 -0.00070 0.00075 -0.00054 0.00075 -0.00054 0.00021 -0.00018 -0.00013 -0.00013 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00006 -0.00006 -0.00012 -0.00006 0.00018 -0.00011 -0.00007 0.00018 -0.00007 0.00007 0.00011 -0.00011 -0.00009 0.00009 -0.00011 0.00011 0.00011 -0.00011 -0.00009 0.00008 0.00035 -0.00017 -0.00018 -0.00016 0.00015 0.00040 0.00051 0.00039 0.00026 -0.00047 -0.00058 -0.00016 -0.00001 -0.00051 -0.00036 -0.00256 -0.00242 -0.00265 -0.00221 -0.00207 -0.00231 -0.00228 -0.00214 -0.00239 -0.00242 -0.00228 -0.00254 3.45879 3.51253 3.45880 3.51253 2.33923 2.58267 2.85367 2.85367 2.08963 2.08963 2.08153 2.08963 2.08963 2.08153 1.68766 1.68766 2.05411 1.99916 2.22992 2.05411 1.99916 2.22992 1.93895 1.93896 1.94226 1.87720 1.88185 1.88189 1.93893 1.93898 1.94226 1.87720 1.88185 1.88189 1.94125 2.17097 2.17097 -0.00005 -3.14155 0.00017 -3.14136 0.00020 -3.14150 -0.00022 3.14131 -0.00011 -3.14158 3.14138 -0.00009 1.04406 -1.04493 3.14113 -2.09743 2.09677 -0.00036 1.04415 -1.04484 3.14121 -2.09756 2.09664 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000034 0.006050 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072792e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 6 6 6 7 7 7 4 8 5 8 8 5 6 7 9 10 11 12 13 14 1.8299 1.859 1.8299 1.859 1.2378 1.3668 1.5102 1.5102 1.1058 1.1058 1.1015 1.1058 1.1058 1.1015 -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 = 0.0|-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 4 5 1 1 5 2 2 4 4 4 4 9 9 10 5 5 5 12 12 13 1 1 2 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 5 6 6 4 7 7 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 96.6989 96.6989 117.6984 114.5471 127.7544 117.6982 114.5471 127.7547 111.0976 111.09 111.2771 107.562 107.8272 107.8192 111.0989 111.0887 111.2772 107.562 107.8269 107.8193 111.2056 124.3971 124.3973 -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 8 8 4 4 8 8 5 5 1 1 6 6 1 1 1 5 5 5 2 2 2 4 4 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 8 8 5 5 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 5 6 2 3 4 7 1 3 2 7 2 7 9 10 11 9 10 11 12 13 14 12 13 0.0066 -180.0058 -0.0131 -180.0158 -0.0109 -180.0095 0.0143 180.017 0.003 -179.9987 180.0172 0.0156 59.9669 -59.7314 180.1254 -120.047 120.2547 0.1115 59.9561 -59.7423 180.1152 -120.0423 120.2593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.918444 0.000000 2.631281 2.631298 0.000000 1.752592 2.646496 3.816237 0.000000 2.646567 1.752556 3.816256 1.347507 0.000000 2.768199 4.104500 5.199229 1.499193 2.547201 0.000000 4.104561 2.768415 5.199385 2.547120 1.499239 3.146944 0.000000 1.750987 1.750993 1.221802 2.622512 2.622537 4.051632 4.051782 0.000000 3.049273 4.669787 5.530658 2.142247 3.218551 1.095395 3.824248 4.452942 0.000000 2.949903 4.693904 5.465567 2.144822 3.280378 1.095887 3.953708 4.405333 1.775605 0.000000 3.735459 4.472328 5.990485 2.176870 2.744495 1.091982 2.778866 4.792109 1.764307 1.754441 0.000000 4.669413 3.049386 5.532020 3.218216 2.142248 3.823761 1.095404 4.453359 4.661304 4.428523 3.389768 0.000000 4.694407 2.950324 5.464769 3.280543 2.144886 3.954118 1.095958 4.405345 4.429605 4.873347 3.606735 1.775733 0.000000 4.472262 3.735557 5.990328 2.744328 2.176849 2.778871 1.091918 4.792059 3.390172 3.606442 2.090049 1.764256 1.754472 0.000000 2.1822122 1.4330948 0.8745646 -9.95425 -9.91793 -9.91792 -7.73179 -7.73175 -5.75374 -5.75372 -5.74850 -5.74849 -5.74235 -5.74234 -0.99299 -0.84626 -0.74735 -0.72630 -0.66952 -0.62015 -0.52379 -0.51535 -0.42597 -0.42114 -0.40703 -0.39338 -0.39003 -0.38880 -0.37560 -0.36241 -0.34104 -0.31242 -0.30045 -0.26499 -0.23447 -0.20376 -0.05185 -0.03772 -0.03000 0.03413 0.05703 0.08087 0.08397 0.11105 0.11328 0.13193 0.15085 0.16771 0.19293 0.20979 0.21496 0.22300 0.23541 0.24375 0.27116 0.29432 0.32262 0.33206 0.34157 0.35173 0.39086 0.41314 0.42142 0.44353 0.49353 0.49665 0.52343 0.55868 0.56006 0.58024 0.58322 0.59569 0.66253 0.68929 0.72385 0.73100 0.77017 0.83796 0.89251 0.91236 0.91463 0.99097 1.02097 1.02385 1.09581 1.10511 1.19028 1.20539 1.29269 1.61208 5.07090 5.07412 5.09003 5.12508 5.18024 5.30024 7.33331 7.50818 22.34459 22.40331 22.58932 22.60970 22.72160 41.51099 191.57908 191.79385 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 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 -88.12630 -88.12629 -18.77007 -10.02035 -9.95480 -9.95425 -9.91793 -9.91792 -7.73179 -7.73175 -5.75374 -5.75372 -5.74850 -5.74849 -5.74235 -5.74234 -0.99299 -0.84626 -0.74735 -0.72630 -0.66952 -0.62015 -0.52379 -0.51535 -0.42597 -0.42114 -0.40703 -0.39338 -0.39003 -0.38880 -0.37560 -0.36241 -0.34104 -0.31242 -0.30045 -0.26499 -0.23447 -0.20376 -0.05185 -0.03772 -0.03000 0.03413 0.05703 0.08087 0.08397 0.11105 0.11328 0.13193 0.15085 0.16771 0.19293 0.20979 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0.00641 -0.00116 0.00170 0.00490 0.00363 0.00006 0.00000 0.00009 0.00009 0.00094 0.00079 0.00275 0.00218 0.00074 0.00047 -0.00157 -0.00001 0.00030 -0.00044 -0.00053 0.00001 -0.00427 -0.01230 0.00263 -0.00238 -0.00935 0.02210 -0.00688 -0.00651 -0.03525 -0.06811 -0.03345 0.02972 -0.11605 0.05819 0.00399 -0.04292 0.04818 -0.02329 -0.06547 -0.02431 -0.00295 0.09517 0.03484 0.00221 0.18470 -0.02001 0.09907 0.17392 -0.57594 -0.53374 -0.64187 1.27659 -0.97428 -0.81350 -1.11673 -0.02705 -0.32949 0.07324 0.23408 0.27807 -0.03146 -0.79671 0.00016 0.14183 0.05887 -0.22922 0.35196 -0.24804 0.32830 0.63682 0.00798 -0.08677 -0.22496 0.57187 0.01622 -0.00868 0.03609 -0.38553 -0.14853 0.21075 -0.02537 0.15082 -0.27404 -0.19415 -0.87276 0.59564 -1.27543 -0.16515 -0.97180 -1.01066 -1.45731 1.04107 -0.56698 0.16568 -0.81798 -0.11425 -0.01755 0.03034 0.04377 0.02523 0.02737 0.18060 -0.03356 -0.06176 -0.08667 -0.00148 -0.07292 -0.09969 -0.05173 -0.00965 -0.00625 -0.01190 -0.00003 -0.00001 -0.00001 -0.00013 -0.00025 0.00001 -0.00018 -0.00020 -0.00022 -0.00033 -0.00007 -0.00016 -0.00002 0.00011 -0.00014 0.00001 0.00076 0.01318 0.03216 0.04820 -0.07809 0.07888 -0.02243 -0.05035 -0.06125 0.09456 -0.07221 0.07639 0.14863 -0.07310 -0.01301 -0.11498 0.08528 -0.01700 0.08406 0.04014 0.01193 -0.05410 -0.00595 0.02709 -0.07098 -0.03516 -0.00152 -0.02194 -0.03619 -0.07455 -0.03812 -0.07411 -0.02197 -0.04582 0.07165 -0.00372 -0.01014 0.00312 0.04346 0.01494 0.00857 0.10736 0.00350 0.03816 -0.03331 -0.00253 0.05676 0.03394 0.04248 0.08062 -0.01794 0.01798 -0.04444 0.00164 -0.00013 -0.07451 -0.07006 -0.13211 -0.05905 0.07278 -0.01742 0.06044 0.03588 -0.06414 0.25247 -0.08685 0.20400 -0.08210 0.33021 -0.81454 -0.80584 -0.12252 0.26684 -0.53852 0.61711 0.02931 -0.00794 -0.01735 0.01527 -0.01047 0.01918 0.00240 0.03158 0.01887 0.01613 0.00465 0.00604 0.00604 0.00021 0.00139 0.00547 0.00346 0.00006 0.00003 0.00008 0.00015 0.00060 0.00101 0.00291 0.00184 0.00061 0.00079 -0.00127 0.00015 0.00015 -0.00049 0.00091 -0.00005 -0.00439 -0.00867 0.00321 0.00216 -0.00669 0.02227 -0.01050 -0.00379 -0.03919 0.06209 -0.03220 0.04796 0.10629 -0.04009 -0.00934 -0.08001 0.06036 -0.02362 0.05186 0.01597 0.00131 -0.08920 -0.05443 0.10313 -0.13489 -0.01280 0.05117 -0.01773 -0.63692 -0.92572 -0.68383 -0.99335 -0.56456 -0.91671 1.21723 0.21654 0.22666 -0.24758 0.16715 0.15149 0.03846 0.83813 -0.06797 0.24828 -0.00293 0.16611 0.46299 -0.20479 0.53743 0.76355 0.03499 -0.03174 -0.27562 0.53005 -0.00160 -0.23567 0.05453 -0.35538 -0.06570 0.17547 -0.12963 0.04013 -0.30827 -0.16660 -0.81319 0.59519 -1.27852 -0.27845 -0.64207 1.39452 1.64485 0.61412 0.05719 0.22819 -0.94973 -0.09145 0.03552 0.04390 -0.07555 0.01729 0.00683 0.15737 -0.05787 -0.04536 -0.06884 -0.00566 -0.08321 -0.09399 -0.06548 -0.00827 -0.01129 -0.00886 -0.00001 -0.00002 0.00000 -0.00014 -0.00023 -0.00013 -0.00025 -0.00014 -0.00003 -0.00029 -0.00005 -0.00010 0.00007 0.00015 0.00002 -0.00001 0.00049 0.01246 0.02415 0.05565 -0.07582 0.07667 0.04363 -0.07758 -0.06965 0.01315 0.13577 0.03185 0.01603 -0.00963 0.07239 0.19271 -0.10089 -0.03344 0.01038 0.00346 -0.03414 -0.00813 -0.00109 -0.00868 -0.01356 0.06965 -0.00737 0.06764 0.00378 0.06393 -0.01843 0.00230 0.06463 -0.01704 -0.01722 -0.02232 0.14668 0.03954 -0.07209 0.00683 -0.00036 -0.02003 -0.00700 0.05710 -0.04925 0.02040 0.01886 -0.05183 0.07694 0.06059 0.00365 0.05981 -0.10123 0.05334 0.00721 -0.00268 -0.03610 -0.08225 -0.06836 0.01466 -0.00458 -0.02218 -0.01045 -0.00620 0.18954 -0.20065 0.03272 0.10264 -0.80687 0.19244 0.13318 0.43937 -0.69857 -0.59914 0.74414 0.02223 0.00161 -0.02520 -0.00118 0.00301 0.01287 -0.00499 0.02662 0.00034 0.01502 0.00494 0.00940 0.00552 0.00968 0.00097 0.00486 0.00024 -0.00006 0.00010 0.00000 0.00036 0.00050 0.00230 0.00327 0.00149 -0.00111 0.00095 0.00055 0.00134 -0.00054 -0.00082 -0.00003 0.00005 0.00029 -0.00892 0.00783 0.00473 0.00302 0.03647 0.01362 -0.01170 -0.03433 0.01000 0.11140 0.03472 0.00833 -0.00275 0.05797 0.10701 -0.09264 -0.04013 0.00441 0.00593 -0.04803 -0.00365 0.01411 0.14010 -0.01455 0.51071 -0.14528 0.46063 -0.54059 0.39207 -0.58559 0.17101 1.18767 0.12843 -0.16677 -0.39521 1.41804 0.24697 -0.88844 0.92035 -0.01616 -0.15323 -0.33487 0.60688 0.09374 0.07576 0.50421 0.07485 -0.28036 1.27227 -0.19209 0.14882 -0.34818 -0.03490 0.01981 -0.00330 -0.51137 -0.66039 -0.13642 -0.00890 0.25954 -0.29500 -0.14123 0.14854 -0.84005 0.57617 -1.09836 -0.15151 1.35635 -0.26156 -0.30016 -0.57161 2.39363 0.38981 -1.14899 -0.01494 -0.00458 0.11866 0.00069 0.00149 -0.12546 0.02569 -0.06181 0.10696 -0.06178 -0.01500 -0.09522 -0.08670 -0.13155 0.00051 -0.01169 0.02104 1 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74106 1.22732 0.97792 1.00696 1.09253 0.81765 1.79148 1.79846 1.80756 0.21092 0.20980 0.20891 0.62387 0.71323 0.82329 0.25159 0.48460 0.84379 0.74106 1.22732 0.97792 1.00696 1.09252 0.81766 1.79148 1.79846 1.80756 0.21092 0.20980 0.20891 0.62387 0.71324 0.82329 0.25157 0.48461 0.84378 1.13250 0.85917 0.97934 0.83594 1.05863 1.28615 1.04251 0.17952 0.38092 0.35189 1.17432 0.81405 0.74430 0.52942 0.85696 0.91196 0.85062 -0.01403 -0.04150 0.27552 1.17432 0.81405 0.74430 0.52947 0.85698 0.91195 0.85062 -0.01407 -0.04147 0.27551 1.17415 0.81433 0.72489 0.71075 0.88739 0.91971 0.94280 0.15068 0.21500 0.19855 1.17415 0.81433 0.72489 0.71076 0.88737 0.91971 0.94278 0.15066 0.21500 0.19857 1.17443 0.81404 0.79304 0.53066 0.90689 0.88801 0.79576 0.08728 0.18359 0.24684 0.51010 0.23973 0.51002 0.24180 0.51290 0.25110 0.51009 0.23977 0.51000 0.24184 0.51292 0.25104 5.3850 0.0002 -0.0026 5.3850 -66.9984 -59.5527 -62.2827 0.0001 0.0116 -0.0717 -4.0538 3.3919 0.6619 0.0001 0.0116 -0.0717 57.0577 0.0016 0.0503 11.8525 -0.0003 -0.0148 2.1351 -0.0001 0.0181 0.0604 -1049.0538 -657.3464 -83.0684 0.0013 0.0607 0.0074 -2.3364 -0.0580 0.5235 -258.4811 -172.4819 -120.0385 0.2496 -0.0139 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.067931 0.000000 2.754611 2.754610 0.000000 1.829915 2.746232 3.967495 0.000000 2.746233 1.829919 3.967498 1.366783 0.000000 2.815195 4.218060 5.349597 1.510168 2.583849 0.000000 4.218060 2.815198 5.349599 2.583852 1.510167 3.216075 0.000000 1.859035 1.859033 1.237757 2.756496 2.756497 4.185651 4.185652 0.000000 3.039169 4.806744 5.650036 2.169238 3.299077 1.105793 3.969879 4.563810 0.000000 3.037042 4.806960 5.648713 2.169141 3.300045 1.105791 3.972044 4.562729 1.784227 0.000000 3.790871 4.556273 6.135684 2.168227 2.747271 1.101512 2.812604 4.920366 1.783790 1.783698 0.000000 4.806669 3.039099 5.650121 3.299071 2.169255 3.969842 1.105794 4.563815 4.860247 4.522785 3.547799 0.000000 4.807033 3.037116 5.648630 3.300054 2.169123 3.972079 1.105789 4.562723 4.522874 4.863835 3.551618 1.784227 0.000000 4.556275 3.790875 6.135687 2.747276 2.168228 2.812607 1.101512 4.920369 3.547829 3.551594 2.082488 1.783789 1.783698 0.000000 2.0236125 1.3516845 0.8188087 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11210 LenC2= 2220 LenP2D= 7462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.13D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1064.67350057554 -1064.43685786442 0.236642711120 -1064.86384870354 -0.426990839117 -1064.90722616933 -0.043377465788 -1064.94453039700 -0.037304227671 -1064.95013220514 -0.005601808139 -1064.95104478026 -0.000912575123 -1064.95109283341 -0.000048053154 -1064.95109391030 -0.000001076882 -1064.95133220113 -0.000238290829 -1064.95133226044 -0.000000059314 -1064.95133200611 0.000000254330 -1064.95133233011 -0.000000324002 -1064.95133233369 -0.000000003576 -1064.95133233375 -0.000000000060 -1064.95133233375 -0.000000000001 -1064.95133233376 -0.000000000010 -1064.95133233376 0.000000000003 -1064.95133233 18 1.062381368456e+03 -3.556435569720e+03 9.103143423628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11862031e+00 7.73711095e-05 -1.03227404e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 8 6 6 6 6 6 1 1 1 1 1 1 -0.003255764 0.052384386 0.000171129 -0.003262860 -0.052408120 -0.000227345 -0.043566394 -0.000003957 -0.000030875 0.026551122 0.005771660 -0.001480189 0.026591414 -0.005744211 0.001433187 -0.000798530 0.002281935 0.000043287 -0.000877400 -0.002331648 0.000000853 -0.009764087 0.000004660 0.000112951 0.001190303 0.005405434 0.005011269 -0.000398491 0.005631201 -0.003710219 0.003377874 -0.005570063 -0.000129480 0.001195357 -0.005406647 -0.005004411 -0.000393426 -0.005607992 0.003664778 0.003410882 0.005593361 0.000145066 0.052408120 0.014870578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.96662860597 -1064.96664658066 -0.000017974690 -1064.96664556073 0.000001019928 -1064.96664670835 -0.000001147623 -1064.96664675310 -0.000000044746 -1064.96664675425 -0.000000001155 -1064.96664675449 -0.000000000241 -1064.96664675451 -0.000000000013 -1064.96664675450 0.000000000009 -1064.96664675 9 1.061562856319e+03 -3.522049979075e+03 8.936905399507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 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 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 -88.127871 -88.127869 -18.787785 -10.035388 -9.963169 -9.962715 -9.923040 -9.923032 -7.729325 -7.729290 -5.751718 -5.751705 -5.747050 -5.747044 -5.739918 -5.739915 -0.990036 -0.812442 -0.727149 -0.712075 -0.661687 -0.613275 -0.513409 -0.496851 -0.419765 -0.413076 -0.410417 -0.393667 -0.387008 -0.380188 -0.378316 -0.364653 -0.340906 -0.308678 -0.295318 -0.256210 -0.242536 -0.206222 -0.066773 -0.062805 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74111 1.22725 0.97894 1.00675 1.09422 0.85302 1.79010 1.79616 1.80798 0.21156 0.21085 0.20937 0.59949 0.67387 0.82103 0.30463 0.52756 0.88139 0.74111 1.22725 0.97894 1.00675 1.09422 0.85302 1.79010 1.79616 1.80798 0.21156 0.21085 0.20937 0.59949 0.67388 0.82103 0.30463 0.52757 0.88139 1.13258 0.85909 0.98548 0.84670 1.05429 1.26691 1.04060 0.18551 0.38043 0.35878 1.17444 0.81407 0.74287 0.55669 0.82527 0.89574 0.83712 0.00075 -0.05989 0.27453 1.17444 0.81407 0.74287 0.55669 0.82528 0.89573 0.83712 0.00074 -0.05989 0.27453 1.17419 0.81434 0.72395 0.72413 0.87941 0.91361 0.93868 0.14888 0.21023 0.20451 1.17419 0.81434 0.72395 0.72413 0.87941 0.91362 0.93868 0.14888 0.21023 0.20451 1.17471 0.81402 0.78869 0.57115 0.87284 0.83727 0.74612 0.07618 0.16515 0.23986 0.50573 0.24562 0.50574 0.24565 0.50932 0.26098 0.50573 0.24562 0.50574 0.24565 0.50932 0.26098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O C C C C C H H H H H H 0.264722 0.264721 -0.110367 -0.061572 -0.061569 -0.731937 -0.731937 -0.285981 0.248650 0.248613 0.229696 0.248647 0.248617 0.229697 0.00000 2.06420248e+00 6.69200937e-05 1.78002307e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2467 0.0002 0.0005 5.2467 -66.0170 -59.4024 -63.1490 -0.0002 0.0012 0.0421 -3.1608 3.4537 -0.2929 -0.0002 0.0012 0.0421 59.5530 0.0009 -0.0075 13.9814 0.0008 0.0007 3.3764 0.0000 -0.0012 0.1247 -1104.3107 -700.0538 -85.1293 -0.0090 -0.0715 -0.0032 -3.6362 -0.0747 -3.4218 -272.2401 -182.1562 -128.4897 -1.0170 -0.0216 -0.0015 0 -1064.9666468 2.909E-9 6.82E-5 -2.3500078,2.5677716,-0.2177637,-0.0001738,0.0008598,0.0312744 C01 [X(C5H6O1S2)] 2.0642025 0.0000669 0.000178 @ -0.000182630 0.000001880 0.000005951 -0.000181742 -0.000002115 0.000005810 -0.000078102 -0.000000006 -0.000006843 0.000143956 -0.000133975 -0.000016597 0.000142590 0.000133885 -0.000003730 -0.000021602 -0.000011513 -0.000000047 -0.000021572 0.000011801 0.000008628 0.000208821 0.000000305 0.000005977 -0.000002796 -0.000000420 -0.000005890 0.000000163 -0.000003515 0.000011500 -0.000002133 0.000009308 0.000005082 -0.000005051 0.000002116 0.000005977 0.000002380 0.000001516 -0.000011317 -0.000002284 -0.000009270 -0.000004500 140.18289999999996 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000142683 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H6OS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.18289999999996 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8001.inp" -scrdir="/scratch/" chk=000142683-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 000142683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 16 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000068 0.004685 0.001488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.541810e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.8299817578 108 240 108 38 38 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.067931 0.000000 2.754611 2.754610 0.000000 1.829914 2.746232 3.967495 0.000000 2.746232 1.829919 3.967498 1.366783 0.000000 2.815195 4.218060 5.349597 1.510168 2.583848 0.000000 4.218060 2.815198 5.349599 2.583852 1.510168 3.216075 0.000000 1.859035 1.859033 1.237757 2.756496 2.756498 4.185652 4.185652 0.000000 3.039169 4.806744 5.650036 2.169239 3.299076 1.105793 3.969879 4.563811 0.000000 3.037042 4.806959 5.648713 2.169141 3.300045 1.105791 3.972044 4.562729 1.784227 0.000000 3.790870 4.556272 6.135684 2.168227 2.747270 1.101511 2.812604 4.920366 1.783790 1.783697 0.000000 4.806668 3.039099 5.650121 3.299071 2.169255 3.969841 1.105793 4.563815 4.860246 4.522784 3.547799 0.000000 4.807033 3.037116 5.648630 3.300055 2.169124 3.972079 1.105790 4.562724 4.522875 4.863835 3.551618 1.784227 0.000000 4.556274 3.790875 6.135687 2.747277 2.168228 2.812606 1.101512 4.920369 3.547829 3.551594 2.082488 1.783788 1.783698 0.000000 C5H6OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18289999999996 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)(7,8)/CRV:3.3,4.3,5.3,6.1/rA:14SSO1C3C3CCC3HHHHHH/rB:;;s1;s2s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 2.0236132 1.3516845 0.8188088 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= 2346 NPrTT= 11210 LenC2= 2220 LenP2D= 7462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.13D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1064.70730272316 -1064.38639173429 0.320910988870 -1064.86297294635 -0.476581212066 -1064.91614852599 -0.053175579641 -1064.95819814265 -0.042049616661 -1064.96505488219 -0.006856739532 -1064.96641174922 -0.001356867028 -1064.96651807990 -0.000106330685 -1064.96651998502 -0.000001905117 -1064.96664648916 -0.000126504138 -1064.96664651829 -0.000000029133 -1064.96664631557 0.000000202718 -1064.96664661023 -0.000000294664 -1064.96664661237 -0.000000002131 -1064.96664661248 -0.000000000118 -1064.96664661248 0.000000000003 -1064.96664661247 0.000000000009 -1064.96664661 17 1.061562860125e+03 -3.522050068271e+03 8.936905797761e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312465. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18293036. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.91D-15 2.22D-09 XBig12= 2.51D+02 9.74D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.91D-15 2.22D-09 XBig12= 1.84D+02 4.15D+00. 42 vectors produced by pass 2 Test12= 5.91D-15 2.22D-09 XBig12= 2.26D+00 3.45D-01. 42 vectors produced by pass 3 Test12= 5.91D-15 2.22D-09 XBig12= 3.07D-03 1.07D-02. 32 vectors produced by pass 4 Test12= 5.91D-15 2.22D-09 XBig12= 1.07D-06 2.31D-04. 7 vectors produced by pass 5 Test12= 5.91D-15 2.22D-09 XBig12= 9.61D-11 1.86D-06. 2 vectors produced by pass 6 Test12= 5.91D-15 2.22D-09 XBig12= 8.32D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.944 0.000 103.754 0.001 -0.005 42.676 238.895 0.000 240.476 0.007 -0.018 64.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT239.300S 2017-07-17T18:46:17.000+02:00 -88.12787 -88.12787 -18.78779 -10.03539 -9.96317 -9.96272 -9.92304 -9.92303 -7.72932 -7.72929 -5.75172 -5.75170 -5.74705 -5.74704 -5.73992 -5.73992 -0.99004 -0.81244 -0.72715 -0.71208 -0.66169 -0.61327 -0.51341 -0.49685 -0.41976 -0.41308 -0.41042 -0.39367 -0.38701 -0.38019 -0.37832 -0.36465 -0.34091 -0.30868 -0.29532 -0.25621 -0.24254 -0.20622 -0.06677 -0.06280 -0.03592 -0.00630 0.03291 0.05604 0.07715 0.10146 0.11004 0.12960 0.14285 0.16367 0.18681 0.19324 0.19362 0.22228 0.23177 0.24023 0.27391 0.29594 0.31459 0.33037 0.34807 0.35181 0.38653 0.41510 0.41644 0.42458 0.47696 0.50122 0.51790 0.53980 0.56107 0.57244 0.57886 0.60212 0.66609 0.68139 0.71454 0.72285 0.76573 0.82812 0.88467 0.89748 0.90776 0.97431 1.01420 1.01883 1.08262 1.10785 1.18875 1.19589 1.28050 1.60320 5.07577 5.08911 5.08992 5.10728 5.16115 5.27356 7.30854 7.47728 22.33266 22.37409 22.58245 22.60195 22.70385 41.49107 191.54429 191.74477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O C C C C C H H H H H H 0.264722 0.264721 -0.110367 -0.061573 -0.061570 -0.731936 -0.731936 -0.285981 0.248650 0.248613 0.229697 0.248647 0.248616 0.229696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S O C C C C C 0.264722 0.264721 -0.110367 -0.061573 -0.061570 -0.004976 -0.004976 -0.285981 0.00000 -2.06420208e+00 2.65072308e-06 -1.42914550e-04 1.12944101e+02 7.48825403e-06 1.03753844e+02 7.12263642e-04 -4.97276255e-03 4.26757895e+01 -6.7979 0.0011 0.0037 0.0041 8.2210 8.5547 97.2246 108.2331 119.0690 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 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 97.2246 108.2173 119.0686 141.3244 274.4917 291.5818 302.8240 396.7755 405.1013 446.2564 480.4943 503.7633 507.8077 532.8773 673.8858 762.9008 923.0541 1032.7763 1046.6950 1088.3558 1091.5566 1170.8316 1392.2239 1408.3738 1457.5133 1463.9048 1466.0342 1475.8390 1631.7923 1657.1299 2984.5329 2986.8612 3062.1696 3062.7750 3102.1184 3109.6025 4.3646 1.1511 1.0260 3.7501 4.4537 4.0273 2.6455 8.4733 13.0270 6.9583 11.9576 4.6296 12.7050 10.3469 5.2265 4.6195 2.0164 1.3558 1.4436 2.3236 1.8860 5.5993 1.2301 1.2099 1.0416 1.0419 1.0461 1.0821 8.9719 9.3421 1.0371 1.0376 1.0987 1.0988 1.0986 1.0956 0.0243 0.0079 0.0086 0.0441 0.1977 0.2017 0.1429 0.7859 1.2596 0.8164 1.6266 0.6922 1.9303 1.7311 1.3984 1.5841 1.0122 0.8520 0.9318 1.6216 1.3240 4.5224 1.4048 1.4139 1.3037 1.3155 1.3247 1.3887 14.0756 15.1150 5.4426 5.4538 6.0701 6.0728 6.2286 6.2418 0.1295 0.9655 0.0000 0.0000 0.9658 11.5880 0.1362 0.2140 13.6426 1.5149 4.2312 0.0000 1.4901 10.6645 28.6006 46.0683 1.7527 4.6400 0.0000 19.8571 20.0065 8.0509 6.1168 13.6555 0.0003 29.2111 8.4847 22.8092 200.4257 228.4254 25.1968 24.2468 0.0010 28.7783 10.1331 20.6853 16 16 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.30 0.00 0.00 0.05 0.00 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