Gaussian 09 GINC-KIMIK2019 CBGUSER 000248841 EM64L-G09RevD.01 26-Jan-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 288.2107999999999 0 1 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5840.inp" -scrdir="/scratch/" chk=000248841.chk nprocshared=4 mem=7GB #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 000248841 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 32 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 1 1 1 1 1 1 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 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 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 5 7 8 17 6 9 10 18 11 13 12 13 14 15 12 14 19 15 20 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.6936 1.4339 1.4568 1.7135 1.6896 1.4338 1.456 1.7188 1.4439 1.4434 1.4496 1.4425 1.4291 1.4291 1.5459 1.5395 1.1128 1.539 1.1163 1.5142 1.1062 1.1125 1.1033 1.1136 1.1047 1.0975 1.0972 1.0977 1.1042 1.1244 1.0991 1.1204 1.0985 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 5 7 7 8 6 6 6 9 9 10 11 12 1 2 3 3 3 12 12 14 4 4 4 11 11 15 3 3 3 4 4 16 5 5 5 11 11 22 6 6 6 12 12 24 13 13 13 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 17 8 17 17 9 10 18 10 18 18 13 13 14 15 12 14 19 14 19 19 11 15 20 15 20 20 4 16 21 16 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 106.9441 105.4019 99.0886 117.7016 112.1941 113.2717 106.2413 106.1527 100.2146 118.282 111.5846 112.3601 109.58 110.7096 119.2302 120.0373 104.0591 107.8349 104.3993 114.8265 114.4316 110.3226 104.5124 106.8702 105.2648 113.835 114.0209 111.4328 105.9755 111.508 105.8972 109.502 108.1493 115.3296 108.1107 103.8674 111.7691 109.7818 113.5576 109.3038 109.4477 102.8296 110.8669 110.063 113.2796 109.8509 111.0068 111.8755 111.1618 107.7318 108.2255 106.6378 113.7874 112.7408 114.8915 103.3651 105.4848 105.5196 112.6972 114.714 113.4843 105.7713 103.744 105.4638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 8 17 5 5 5 7 7 7 8 8 8 9 10 18 6 6 6 9 9 9 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 1 1 1 2 2 2 3 3 3 14 14 14 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 11 11 11 20 20 20 3 3 3 4 4 4 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 17 17 17 17 17 17 17 17 17 6 6 6 18 18 18 18 18 18 18 18 18 11 11 11 13 13 13 12 12 12 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 29 30 31 29 30 31 29 30 31 15 15 15 32 33 34 32 33 34 32 33 34 12 14 19 4 16 21 11 15 20 3 16 21 11 22 23 12 24 25 4 15 20 4 15 20 4 15 20 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 26 27 28 26 27 28 26 27 28 99.5522 -26.4626 -143.791 -28.4458 88.8551 -150.1932 84.1374 -158.5617 -37.61 -139.6434 -22.3425 98.6092 120.6068 -6.1315 -123.1726 82.1774 -156.7035 -35.3719 -165.6804 -44.5613 76.7703 -30.1428 90.9762 -147.6921 -23.459 98.9024 -143.7572 19.2699 -99.8119 134.0052 -7.4839 113.493 -127.9152 -6.5356 113.8595 -119.7191 98.4245 -144.9914 -27.2658 92.9405 -150.0887 -32.732 18.4912 -97.7451 132.8911 -99.1372 144.6265 15.2627 131.7779 15.5416 -113.8222 142.5139 29.832 -92.8561 -102.0176 145.3005 22.6123 29.0775 -83.6043 153.7075 102.5884 -9.724 -133.138 -142.5615 105.1262 -18.2878 -11.906 -124.2184 112.3677 -48.7876 71.5926 -169.3117 -165.7493 -45.3691 73.7267 72.0265 -167.5933 -48.4975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9825 LenP2D= 30596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.43D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00291 0.00408 0.00517 0.00686 0.00946 0.01362 0.01536 0.01772 0.03423 0.04130 0.04259 0.04795 0.05121 0.05637 0.05719 0.05852 0.05889 0.05914 0.06317 0.06667 0.06873 0.07050 0.07155 0.07234 0.07448 0.07662 0.08523 0.08654 0.08942 0.09138 0.10095 0.10604 0.11147 0.11357 0.11625 0.11731 0.14101 0.14887 0.15055 0.15649 0.15795 0.15898 0.15994 0.16025 0.16038 0.16067 0.16148 0.16265 0.16385 0.17915 0.18216 0.19253 0.19463 0.20188 0.21359 0.22580 0.24975 0.26621 0.27233 0.28570 0.29992 0.30553 0.31162 0.31282 0.31596 0.32175 0.32294 0.32508 0.32659 0.33015 0.33083 0.33219 0.33248 0.33420 0.33633 0.33826 0.33853 0.33911 0.33979 0.33998 0.34096 0.34546 0.34957 0.35861 0.37356 0.38006 0.39095 0.40079 0.42472 0.49276 0.57898 0.93112 0.97574 1.03233 1.85610 RFO step: Lambda=-3.79369062D-07. 1 2 3 0.00189571 0.00000271 0.00000000 0.00000316 0.00000261 0.00000261 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 R28 R29 R30 R31 R32 R33 R34 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.53706 3.05007 3.07377 3.57655 3.57169 3.04224 3.08146 3.58303 2.78960 2.78995 2.80585 2.78304 2.80657 2.78686 2.96311 2.89723 2.09959 2.89615 2.08577 2.86089 2.10613 2.08447 2.09135 2.08954 2.10085 2.08450 2.08214 2.08435 2.07416 2.08222 2.07683 2.08025 2.07725 2.07518 1.91631 1.90233 1.63274 2.06053 1.96107 1.94229 1.89230 1.88912 1.69700 2.08881 1.93309 1.92175 1.82571 1.85711 2.01364 1.99430 1.83344 1.87333 1.91473 1.99540 1.93226 1.91133 1.82683 1.96248 1.85689 1.95511 1.95018 1.90935 1.82739 1.92923 1.89395 1.92859 1.90788 1.97100 1.87579 1.86693 1.95148 1.94206 1.92551 1.90165 1.91900 1.86203 1.91448 1.95253 1.90653 1.90874 1.92212 1.91631 1.91595 1.90732 1.89894 1.90297 1.84185 1.83072 1.84222 1.98758 1.96834 1.97544 1.83084 1.85261 1.83799 1.97965 1.97732 1.96881 1.21534 -1.06652 -3.05539 -0.89869 1.20574 -2.98667 1.07538 -3.10337 -1.01260 -2.85298 -0.74854 1.34223 2.18870 -0.10193 -2.09155 1.21199 -2.97064 -0.87901 -3.10114 -1.00059 1.09104 -0.75120 1.34935 -2.84221 0.49221 2.62254 -1.58527 -0.67933 -2.75640 1.35651 -0.28025 1.84612 -2.34721 0.59612 2.67363 -1.43009 2.08662 -2.10942 -0.02892 2.01582 -2.14673 -0.08109 -0.13224 -2.26345 1.87025 -2.18119 1.97079 -0.17869 1.93345 -0.19776 -2.34724 3.03009 0.99155 -1.12135 -1.22714 3.01751 0.90461 0.95253 -1.08600 3.08428 1.27241 -0.79321 -2.90905 -2.95906 1.25851 -0.85734 -0.78670 -2.85232 1.31502 -1.10793 0.99308 3.08484 -3.12255 -1.02154 1.07022 1.01755 3.11856 -1.07287 -0.00010 0.00007 0.00007 0.00004 0.00000 0.00013 0.00000 0.00006 0.00001 -0.00009 -0.00009 0.00003 0.00001 0.00009 0.00010 0.00007 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00008 -0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00025 -0.00009 -0.00010 -0.00005 -0.00003 0.00002 0.00007 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00004 0.00002 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00014 -0.00005 -0.00002 0.00000 -0.00017 0.00002 -0.00006 0.00008 0.00003 -0.00011 0.00007 0.00008 0.00013 0.00014 -0.00004 0.00000 -0.00001 -0.00016 0.00004 0.00010 -0.00004 -0.00002 -0.00001 -0.00006 0.00006 0.00003 0.00003 -0.00004 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0.00126 0.00156 0.00123 0.00124 0.00066 0.00099 0.00081 0.00079 0.00112 0.00094 0.00078 0.00111 0.00092 -0.00074 -0.00100 -0.00115 -0.00062 -0.00088 -0.00103 -0.00066 -0.00092 -0.00106 0.00139 0.00115 0.00129 0.00146 0.00123 0.00136 0.00147 0.00123 0.00137 -0.00018 0.00011 0.00006 0.00006 -0.00023 0.00015 0.00002 0.00005 -0.00001 -0.00022 -0.00020 0.00012 -0.00002 0.00016 0.00014 0.00006 -0.00002 0.00002 -0.00004 -0.00012 0.00001 0.00005 -0.00003 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00008 0.00011 0.00005 0.00001 -0.00010 0.00003 0.00010 0.00004 -0.00001 0.00001 0.00004 -0.00017 -0.00006 0.00000 -0.00013 0.00013 -0.00014 0.00024 -0.00004 0.00002 -0.00010 0.00003 0.00007 0.00000 0.00039 -0.00027 -0.00008 -0.00007 0.00008 0.00014 0.00018 -0.00009 -0.00026 -0.00005 0.00036 0.00002 -0.00022 0.00006 -0.00003 -0.00018 -0.00023 0.00022 -0.00002 0.00004 0.00008 -0.00008 -0.00008 0.00012 -0.00009 0.00009 0.00000 -0.00004 -0.00001 0.00015 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0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00012 0.00026 -0.00001 -0.00001 -0.00021 0.00010 0.00006 0.00005 -0.00028 -0.00002 0.00030 -0.00016 0.00022 -0.00002 0.00025 0.00006 0.00005 0.00014 -0.00012 -0.00004 -0.00011 0.00008 0.00001 0.00029 0.00017 -0.00026 -0.00012 -0.00006 0.00010 0.00016 0.00022 -0.00028 -0.00017 -0.00002 0.00054 -0.00032 -0.00021 0.00002 -0.00001 -0.00002 -0.00024 0.00024 -0.00020 0.00041 -0.00020 -0.00001 -0.00013 0.00005 0.00001 -0.00004 0.00005 0.00005 0.00005 0.00019 -0.00007 0.00015 0.00008 -0.00038 0.00004 0.00020 0.00009 -0.00066 0.00022 0.00015 -0.00056 -0.00066 -0.00083 -0.00041 -0.00013 -0.00049 -0.00061 -0.00032 -0.00069 -0.00072 -0.00043 -0.00080 -0.00178 -0.00184 -0.00156 -0.00300 -0.00364 -0.00331 -0.00297 -0.00361 -0.00329 -0.00288 -0.00352 -0.00320 -0.00076 -0.00072 -0.00060 0.00053 0.00072 0.00049 -0.00040 -0.00055 -0.00034 -0.00004 0.00007 -0.00027 -0.00072 -0.00058 -0.00094 -0.00009 0.00041 0.00043 0.00078 0.00057 0.00093 0.00060 0.00039 0.00075 0.00061 0.00040 0.00076 0.00127 0.00133 0.00135 0.00140 0.00146 0.00148 0.00129 0.00134 0.00137 0.00003 -0.00037 -0.00049 0.00006 -0.00034 -0.00046 -0.00033 -0.00073 -0.00084 0.00295 0.00286 0.00296 0.00290 0.00280 0.00291 0.00334 0.00325 0.00335 3.53703 3.05013 3.07381 3.57661 3.57129 3.04241 3.08142 3.58317 2.78963 2.78962 2.80573 2.78324 2.80667 2.78716 2.96322 2.89730 2.09955 2.89601 2.08578 2.86088 2.10610 2.08450 2.09131 2.08952 2.10087 2.08450 2.08217 2.08434 2.07413 2.08223 2.07685 2.08024 2.07727 2.07514 1.91618 1.90259 1.63273 2.06052 1.96086 1.94240 1.89236 1.88917 1.69671 2.08879 1.93339 1.92159 1.82593 1.85709 2.01389 1.99435 1.83349 1.87347 1.91462 1.99535 1.93215 1.91141 1.82684 1.96277 1.85706 1.95485 1.95006 1.90929 1.82749 1.92940 1.89417 1.92831 1.90771 1.97097 1.87633 1.86660 1.95127 1.94209 1.92550 1.90162 1.91877 1.86227 1.91428 1.95293 1.90633 1.90873 1.92199 1.91636 1.91596 1.90729 1.89899 1.90302 1.84189 1.83091 1.84215 1.98773 1.96842 1.97506 1.83088 1.85281 1.83809 1.97899 1.97754 1.96896 1.21478 -1.06718 -3.05622 -0.89911 1.20562 -2.98716 1.07477 -3.10369 -1.01328 -2.85370 -0.74897 1.34143 2.18692 -0.10377 -2.09311 1.20900 -2.97428 -0.88233 -3.10411 -1.00420 1.08775 -0.75408 1.34583 -2.84541 0.49144 2.62183 -1.58588 -0.67880 -2.75568 1.35700 -0.28065 1.84558 -2.34755 0.59608 2.67369 -1.43036 2.08590 -2.11000 -0.02986 2.01574 -2.14632 -0.08066 -0.13147 -2.26288 1.87118 -2.18059 1.97118 -0.17795 1.93406 -0.19736 -2.34648 3.03136 0.99288 -1.11999 -1.22574 3.01896 0.90609 0.95382 -1.08466 3.08565 1.27243 -0.79358 -2.90954 -2.95901 1.25816 -0.85780 -0.78703 -2.85304 1.31418 -1.10498 0.99593 3.08780 -3.11965 -1.01874 1.07313 1.02089 3.12180 -1.06951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000036 0.008063 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.514963e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 5 7 8 17 6 9 10 18 11 13 12 13 14 15 12 14 19 15 20 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.8717 1.614 1.6266 1.8926 1.8901 1.6099 1.6306 1.8961 1.4762 1.4764 1.4848 1.4727 1.4852 1.4747 1.568 1.5331 1.1111 1.5326 1.1037 1.5139 1.1145 1.1031 1.1067 1.1057 1.1117 1.1031 1.1018 1.103 1.0976 1.1019 1.099 1.1008 1.0992 1.0981 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 5 7 7 8 6 6 6 9 9 10 11 12 1 2 3 3 3 12 12 14 4 4 4 11 11 15 3 3 3 4 4 16 5 5 5 11 11 22 6 6 6 12 12 24 13 13 13 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 17 8 17 17 9 10 18 10 18 18 13 13 14 15 12 14 19 14 19 19 11 15 20 15 20 20 4 16 21 16 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.7964 108.9956 93.5492 118.0597 112.3608 111.2852 108.4209 108.2384 97.2308 119.6802 110.758 110.108 104.6055 106.4045 115.3731 114.2649 105.0484 107.3341 109.706 114.3277 110.7106 109.511 104.6697 112.442 106.3918 112.0196 111.737 109.398 104.7016 110.5368 108.5153 110.5 109.3135 112.9297 107.4747 106.967 111.8114 111.272 110.3238 108.9563 109.9507 106.6865 109.6917 111.8715 109.2362 109.3625 110.1293 109.7963 109.776 109.2815 108.8014 109.032 105.53 104.8923 105.5515 113.8802 112.7777 113.1842 104.8994 106.1468 105.3092 113.4258 113.2921 112.8044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 8 17 5 5 5 7 7 7 8 8 8 9 10 18 6 6 6 9 9 9 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 1 1 1 2 2 2 3 3 3 14 14 14 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 11 11 11 20 20 20 3 3 3 4 4 4 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 17 17 17 17 17 17 17 17 17 6 6 6 18 18 18 18 18 18 18 18 18 11 11 11 13 13 13 12 12 12 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 14 14 14 29 30 31 29 30 31 29 30 31 15 15 15 32 33 34 32 33 34 32 33 34 12 14 19 4 16 21 11 15 20 3 16 21 11 22 23 12 24 25 4 15 20 4 15 20 4 15 20 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 26 27 28 26 27 28 26 27 69.634 -61.1069 -175.0611 -51.4913 69.084 -171.1235 61.6148 -177.81 -58.0175 -163.4636 -42.8884 76.9041 125.4033 -5.8401 -119.837 69.4422 -170.2052 -50.3637 -177.6823 -57.3297 62.5118 -43.0408 77.3118 -162.8467 28.2014 150.2606 -90.8295 -38.9226 -157.9301 77.7225 -16.0574 105.775 -134.4851 34.1552 153.1875 -81.9382 119.5544 -120.861 -1.657 115.4982 -122.9988 -4.6461 -7.577 -129.686 107.1576 -124.973 112.918 -10.2384 110.7784 -11.3306 -134.4871 173.6115 56.8119 -64.2484 -70.3101 172.8903 51.8301 54.5761 -62.2235 176.7163 72.9035 -45.4475 -166.6764 -169.5418 72.1071 -49.1217 -45.0747 -163.4258 75.3453 -63.4797 56.899 176.7482 -178.9088 -58.5301 61.319 58.3015 178.6802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2107999999999 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380984 0.000000 4.864397 5.627844 0.000000 5.115329 4.643531 2.304432 0.000000 1.693553 4.979502 3.547162 4.470566 0.000000 4.867520 1.689563 4.587207 3.238365 5.019319 0.000000 1.433918 5.672980 5.826840 6.146910 2.517878 6.185607 0.000000 1.456809 3.448089 4.662985 4.255387 2.510163 3.788025 2.473979 0.000000 5.716487 1.433784 6.769696 5.723175 6.322604 2.503080 6.988967 4.847018 0.000000 3.480394 1.456040 5.143705 4.778139 3.959706 2.518620 4.847321 2.999923 2.480744 0.000000 3.526596 4.452942 1.443934 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2107999999999 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671021 0.000000 5.068518 6.230010 0.000000 5.240918 4.801951 2.334998 0.000000 1.871734 4.861667 3.716388 4.436026 0.000000 4.902386 1.890058 4.782689 3.075700 4.595017 0.000000 1.614029 6.239367 5.771917 6.300593 2.855660 6.418981 0.000000 1.626569 3.787485 5.043149 4.516204 2.851501 3.957892 2.778611 0.000000 6.234422 1.609882 7.510027 5.917074 6.367869 2.843772 7.800973 5.364961 0.000000 3.733239 1.630636 6.077485 5.243269 3.862855 2.856651 5.313377 3.415350 2.801859 0.000000 3.871411 5.036741 1.476195 2.417121 2.433879 3.857658 4.832606 3.950850 6.389621 4.682859 0.000000 3.940179 3.857308 2.416560 1.484793 3.094404 2.462933 5.162217 3.397978 5.178189 3.955465 1.568012 0.000000 5.912090 6.006297 1.476378 1.472724 4.732864 4.285413 6.807433 5.521479 7.093797 6.220776 2.336232 2.368256 0.000000 2.844559 5.524527 2.424524 3.598481 1.485172 4.756366 3.467026 3.376192 7.033161 4.874380 1.533148 2.605741 3.623292 0.000000 4.413466 2.835163 3.608012 2.508142 3.589626 1.474745 5.883425 3.892340 3.943198 3.016972 2.570876 1.532575 3.357018 3.634873 0.000000 7.015601 7.246300 2.457609 2.454080 5.975561 5.473646 7.717525 6.524989 8.294380 7.598739 3.669755 3.675888 1.513920 4.702334 4.757016 0.000000 1.892627 4.473211 6.330271 6.417508 2.742995 5.271018 2.917433 2.909090 5.804790 3.081214 4.939224 4.968642 7.104636 4.160790 4.870575 8.389284 0.000000 4.527341 1.896058 6.683769 5.092006 5.302840 2.840684 5.864229 3.182879 2.889714 2.894799 5.626962 4.327378 6.478711 5.837250 3.916760 7.483272 4.737348 0.000000 4.315873 5.111812 2.125953 3.108658 2.628155 4.029791 5.366635 4.598457 6.331468 4.591103 1.111054 2.219305 2.849688 2.173205 2.575274 4.278151 4.997217 6.040351 0.000000 3.281641 3.641784 3.084735 2.085144 2.972682 2.595867 4.469242 2.441452 5.108227 3.770163 2.226840 1.103743 3.179223 2.643369 2.165795 4.256584 4.510970 3.657929 3.039737 0.000000 6.460838 6.065860 2.113501 2.120563 5.110494 4.320238 7.479256 6.152259 6.984470 6.266619 2.714151 2.797401 1.114516 4.175355 3.302707 2.202008 7.417740 6.831871 2.790216 3.802758 0.000000 3.551230 6.541941 2.662403 4.388230 2.092510 5.766150 3.818938 4.351283 8.021462 5.774847 2.189600 3.558847 4.075555 1.103053 4.540579 5.025419 4.742911 6.922862 2.541712 3.717961 4.556840 0.000000 2.779115 5.730106 2.710922 3.575906 2.156829 4.956317 3.144493 3.018002 7.292030 5.261012 2.180357 2.803065 3.779230 1.106697 4.074962 4.608521 4.453379 5.682443 3.095418 2.483767 4.564650 1.798503 0.000000 5.416327 3.560673 3.705799 2.695748 4.358433 2.081821 6.851228 4.986238 4.328709 3.811935 2.943192 2.198641 3.215335 4.260081 1.105737 4.605918 5.789904 4.826117 2.675588 3.086382 2.805581 5.014984 4.809832 0.000000 3.877503 2.713970 4.031802 3.444997 3.002007 2.125014 5.404755 3.682779 3.900930 2.295490 2.720570 2.169650 4.129310 3.461311 1.111719 5.595842 4.001356 4.000794 2.477658 2.600936 4.047146 4.308824 4.072899 1.809334 0.000000 7.656266 8.137482 2.742352 3.411322 6.447590 6.373894 8.262648 7.346670 9.179910 8.368974 4.134008 4.473072 2.158266 5.108238 5.507289 1.103070 9.006693 8.482604 4.589613 5.133640 2.535246 5.205605 5.118517 5.246075 6.255739 0.000000 6.739811 7.411595 2.684171 2.694096 5.917448 5.743867 7.275184 6.194019 8.571446 7.754649 3.854034 3.829699 2.153100 4.582690 5.125444 1.101821 8.283402 7.384818 4.674017 4.138370 3.105557 4.925306 4.238088 5.196144 5.926078 1.798177 0.000000 7.720809 7.342779 3.411504 2.716557 6.769066 5.496089 8.527773 7.053090 8.227151 7.908835 4.448045 4.134001 2.153719 5.595727 5.007148 1.102992 9.032867 7.567045 4.993877 4.710266 2.549863 6.020047 5.488088 4.747624 5.969878 1.793766 1.795330 0.000000 2.428817 5.299758 6.421356 6.861518 2.729299 5.955393 3.112647 3.768286 6.583872 3.796273 5.061411 5.400300 7.346994 4.184299 5.327267 8.654341 1.097600 5.758942 4.966882 5.099388 7.595621 4.527313 4.647383 6.133186 4.375346 9.155511 8.595358 9.377841 0.000000 2.422408 3.506307 6.176345 5.990314 2.907802 4.433383 3.784419 2.952675 4.768963 2.016806 4.722227 4.532205 6.763224 4.286218 4.136601 8.120140 1.101865 4.073751 4.679201 4.178625 6.965704 4.996954 4.674697 5.021807 3.219551 8.783123 8.122684 8.664721 1.843374 0.000000 2.430059 4.905637 7.265328 7.224938 3.718060 5.934985 3.085817 3.225946 6.152761 3.636224 5.909195 5.819840 8.010864 5.061148 5.737704 9.239569 1.099012 4.867229 6.049860 5.222235 8.384333 5.647988 5.188795 6.705560 4.926152 9.904224 9.053962 9.858553 1.829368 1.837231 0.000000 3.574464 2.424907 6.042859 4.687128 4.495473 3.014702 4.836449 2.123914 3.762822 2.932790 4.986870 3.819994 6.021458 4.990300 3.750893 7.007594 4.091080 1.100818 5.520097 2.967595 6.504792 6.067780 4.734351 4.784568 3.784316 7.982060 6.803191 7.225985 5.114130 3.618600 4.245113 0.000000 4.976765 2.441838 7.702468 6.184215 5.966441 3.805828 6.230988 3.759253 3.057911 3.221786 6.579989 5.358175 7.557320 6.667407 4.868584 8.577021 4.891564 1.099231 6.940409 4.668723 7.891594 7.727036 6.518210 5.761171 4.800390 9.571818 8.458881 8.664732 5.951141 4.257609 4.802719 1.839090 0.000000 5.348742 2.429079 6.788729 4.910332 5.990655 2.824725 6.642234 3.881813 3.084609 3.756293 5.912925 4.459885 6.361949 6.304062 4.108954 7.218811 5.752813 1.098138 6.390908 3.851242 6.723415 7.406301 6.078220 4.893752 4.463286 8.266944 7.124191 7.155489 6.751433 5.085583 5.926810 1.836767 1.830283 0.000000 0.3498993 0.2768842 0.1758265 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9622 LenP2D= 29534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.55D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1709.72308206542 -1709.76499236615 -0.041910300729 -1710.28961031312 -0.524617946969 -1707.87211540816 2.417494904957 -1710.37406460177 -2.501949193613 -1710.58670487194 -0.212640270162 -1710.60577860513 -0.019073733195 -1710.60791864883 -0.002140043699 -1710.60804392141 -0.000125272579 -1710.60805146546 -0.000007544051 -1710.60786227327 0.000189192194 -1710.60786080241 0.000001470857 -1710.60786294237 -0.000002139963 -1710.60786303983 -0.000000097462 -1710.60786307636 -0.000000036531 -1710.60786307987 -0.000000003501 -1710.60786308038 -0.000000000519 -1710.60786308031 0.000000000073 -1710.60786308042 -0.000000000108 -1710.60786308 19 1.707895457414e+03 -7.935184400336e+03 2.567303107747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59510268e-01 -2.38551664e-02 -2.16620120e-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 27 28 29 30 31 32 33 34 16 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001531922 -0.002836205 0.108886411 -0.006654786 -0.057927502 -0.090990744 -0.006788797 -0.015133030 0.020281017 0.016727414 -0.010063506 -0.015784735 -0.027955165 -0.014694139 0.040091449 0.032672144 -0.037870042 -0.017746696 -0.151384331 0.042819452 -0.123453014 0.154888827 -0.029384755 -0.071314648 0.157580215 0.092740722 0.075871026 -0.154991583 0.018200475 0.080933733 -0.006539805 0.001917719 -0.001741983 0.003604998 0.008117635 0.002197826 0.000883072 -0.008932345 -0.000455055 -0.001860966 -0.015406391 0.003733142 -0.003434072 -0.011417009 0.008523905 -0.002665920 -0.011334135 -0.005551641 0.015442469 0.057519912 0.078397584 -0.015083415 0.009448648 -0.093199901 -0.000752977 0.004067457 -0.009491978 -0.002372695 0.001286758 0.012939684 -0.002258499 -0.005011131 -0.003560215 0.006717250 0.001225761 -0.001140678 0.002117295 -0.001258223 -0.002139605 -0.007793795 0.002817715 -0.000344831 -0.001553079 0.000140333 0.000687677 -0.001989506 -0.003680673 0.003245887 -0.000601643 0.005787528 -0.000515181 0.003672605 -0.002682794 -0.001197804 -0.004863491 -0.007283245 -0.008535013 -0.006834446 -0.009854956 -0.013647366 -0.002638340 -0.003134951 -0.012070670 0.006106176 -0.000740077 0.015209752 0.002120372 0.004387241 0.011124315 0.004952551 -0.001832246 0.010758350 0.157580215 0.043340370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1710.78140224817 -1710.78143685747 -0.000034609299 -1710.78142963330 0.000007224176 -1710.78143737247 -0.000007739167 -1710.78165272691 -0.000215354447 -1710.78165315954 -0.000000432624 -1710.78165217807 0.000000981466 -1710.78165376831 -0.000001590238 -1710.78165389114 -0.000000122827 -1710.78165389100 0.000000000141 -1710.78165389454 -0.000000003548 -1710.78165389454 0.000000000000 -1710.78165389451 0.000000000034 -1710.78165389457 -0.000000000060 -1710.78165389 14 1.704679654944e+03 -7.709107712930e+03 2.457168634409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.332755 -88.323762 -18.823379 -18.811608 -18.802437 -18.802167 -18.798622 -18.795060 -18.787188 -18.778269 -10.007037 -9.978175 -9.976092 -9.969368 -9.968544 -9.965532 -9.964793 -9.896874 -7.923468 -7.914624 -5.943165 -5.942208 -5.940426 -5.934631 -5.933004 -5.931570 -1.017851 -1.009509 -0.999230 -0.939949 -0.930840 -0.915452 -0.911025 -0.909459 -0.755274 -0.744227 -0.733335 -0.675301 -0.671637 -0.621862 -0.602162 -0.576894 -0.561617 -0.543146 -0.501323 -0.489585 -0.474135 -0.472311 -0.464620 -0.452856 -0.449441 -0.444419 -0.439187 -0.425429 -0.420997 -0.419131 -0.414726 -0.404679 -0.398297 -0.390158 -0.373687 -0.360800 -0.352561 -0.350747 -0.346460 -0.334744 -0.314011 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41.37368 41.37632 41.38995 41.45553 41.47359 41.53248 41.55409 191.39663 191.43019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33275 -88.32376 -18.82338 -18.81161 -18.80244 -18.80217 -18.79862 -18.79506 -18.78719 -18.77827 -10.00704 -9.97818 -9.97609 -9.96937 -9.96854 -9.96553 -9.96479 -9.89687 -7.92347 -7.91462 -5.94317 -5.94221 -5.94043 -5.93463 -5.93300 -5.93157 -1.01785 -1.00951 -0.99923 -0.93995 -0.93084 -0.91545 -0.91103 -0.90946 -0.75527 -0.74423 -0.73334 -0.67530 -0.67164 -0.62186 -0.60216 -0.57689 -0.56162 -0.54315 -0.50132 -0.48958 -0.47413 -0.47231 -0.46462 -0.45286 -0.44944 -0.44442 -0.43919 -0.42543 -0.42100 -0.41913 -0.41473 -0.40468 -0.39830 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5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22730 0.97806 1.00543 1.17620 0.50813 1.79614 1.79715 1.79612 0.20813 0.21021 0.20933 0.69956 0.68657 0.68534 0.26314 0.54229 0.40509 0.74109 1.22730 0.97811 1.00538 1.17134 0.52144 1.79589 1.79607 1.79761 0.20814 0.21032 0.20916 0.69662 0.67091 0.70674 0.24095 0.51317 0.43356 1.13246 0.85924 0.95066 0.92840 1.07180 1.00293 1.32050 0.30934 0.25554 0.44368 1.13246 0.85924 0.95088 0.92897 1.23276 0.92819 1.23382 0.43141 0.15675 0.39880 1.13268 0.85909 0.96334 0.95471 1.33394 0.94065 1.03704 0.52179 0.26010 0.40887 1.13271 0.85903 0.96890 0.95406 1.16057 0.90089 1.24098 0.39752 0.30656 0.46217 1.13290 0.85884 0.98536 1.01803 0.89484 1.18569 1.17060 0.31313 0.48521 0.44827 1.13283 0.85897 0.97344 1.02344 0.96644 1.19129 1.11287 0.36393 0.50699 0.43431 1.13290 0.85884 0.98629 1.01661 0.88284 1.15111 1.21809 0.30945 0.45692 0.47647 1.13282 0.85899 0.97217 1.02359 0.95993 1.14421 1.16899 0.36557 0.48281 0.47400 1.17446 0.81399 0.74772 0.53985 0.88932 0.72055 0.93822 0.03933 0.01147 0.15001 1.17446 0.81395 0.74864 0.54601 0.84536 0.80349 0.90082 0.04216 0.04994 0.15274 1.17465 0.81400 0.77381 0.50020 0.70320 0.82519 0.93068 0.07994 -0.00216 0.13929 1.17442 0.81409 0.74891 0.64651 0.94020 0.69886 0.94595 0.15714 0.03581 0.19716 1.17440 0.81413 0.74705 0.63427 0.80991 0.90692 0.87927 0.10308 0.14343 0.12223 1.17419 0.81430 0.72888 0.68229 0.93889 0.88882 0.90719 0.21289 0.15434 0.18106 1.17431 0.81414 0.73930 0.83474 1.00973 0.83539 0.84462 0.21810 0.15010 0.13528 1.17431 0.81417 0.73972 0.82674 1.00633 0.96535 0.71579 0.21812 0.20604 0.08872 0.51514 0.25974 0.51114 0.21647 0.51687 0.28751 0.51112 0.23198 0.50787 0.24381 0.51005 0.24588 0.50070 0.24022 0.50646 0.26914 0.50575 0.25307 0.50592 0.26460 0.49926 0.20936 0.48776 0.15091 0.50044 0.22300 0.49126 0.16658 0.50091 0.22051 0.49906 0.20612 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 27 28 29 30 31 32 33 34 S S O O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H 1.064705 1.076195 -0.274555 -0.253279 -0.412219 -0.383395 -0.492867 -0.564499 -0.489514 -0.583085 -0.024923 -0.077556 0.061197 -0.359055 -0.334680 -0.682858 -0.755719 -0.755290 0.225122 0.272392 0.195620 0.256905 0.248324 0.244071 0.259082 0.224395 0.241182 0.229479 0.291385 0.361331 0.276559 0.342158 0.278575 0.294819 0.00000 -5.05734235e-01 2.03625932e-01 2.24684956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2854 0.5176 0.5711 1.4988 -144.8371 -106.2685 -125.3334 -4.6939 -15.3332 -6.2830 -19.3574 19.2112 0.1462 -4.6939 -15.3332 -6.2830 -50.5867 -34.3348 10.9102 -12.3738 -39.8223 -7.3236 3.0680 -26.6536 -9.7720 -50.8300 -3583.2680 -3702.2388 -671.1526 -151.6263 -356.1403 -280.0236 -86.7277 -166.6031 -80.1770 -1263.5481 -644.9555 -803.8739 -59.9280 -138.3377 -29.8442 0 -1710.7816539 5.868E-9 4.809E-5 -14.3917775,14.2830546,0.1087229,-3.4898172,-11.3998917,-4.6712605 C01 [X(C8H16O8S2)] -0.5057342 0.2036259 0.224685 @ 0.000014636 -0.000101130 0.000109802 -0.000052271 -0.000045182 0.000025231 0.000118656 -0.000047022 0.000011478 -0.000040817 0.000088309 0.000039700 -0.000059329 0.000098913 -0.000126633 -0.000012477 0.000053580 -0.000064444 -0.000068513 0.000016650 -0.000019310 0.000054690 -0.000011956 -0.000040636 0.000118495 0.000026404 0.000057337 -0.000012118 0.000006503 -0.000016447 -0.000072123 -0.000087797 0.000051627 0.000103898 -0.000063466 -0.000150521 -0.000151312 -0.000064969 0.000004322 0.000077689 0.000019865 0.000037989 -0.000012094 -0.000060030 0.000036965 -0.000008688 0.000026604 0.000008742 -0.000029602 0.000025294 0.000038990 0.000055033 0.000000844 -0.000056979 0.000000867 0.000005122 -0.000011585 -0.000019154 0.000027982 0.000026339 0.000038737 0.000021347 -0.000015212 -0.000023500 0.000001401 0.000001321 -0.000006455 0.000026726 0.000018108 -0.000004242 0.000008008 0.000037218 0.000012850 -0.000009735 0.000003304 -0.000006278 0.000015045 -0.000005309 0.000018983 -0.000000548 -0.000016186 0.000003750 -0.000000633 0.000020018 -0.000003966 -0.000002070 -0.000007692 0.000011148 0.000013668 0.000004495 0.000000101 -0.000002622 -0.000005041 0.000001244 -0.000001913 -0.000013254 -0.000047098 0.000008991 0.000011903 -0.000000739 0.000007817 0.000004357 288.2107999999999 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000248841 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H16O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2107999999999 0 1 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11864.inp" -scrdir="/scratch/" chk=000248841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248841 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 32 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 1 1 1 1 1 1 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 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| 0.000324 0.000084 0.075403 0.029573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.091812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1836.4777516228 228 520 228 80 80 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 34 34 34 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 0 0 0 0 0 0 0 0 288.2107999999999 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671022 0.000000 5.068519 6.230011 0.000000 5.240918 4.801951 2.334999 0.000000 1.871734 4.861667 3.716388 4.436026 0.000000 4.902386 1.890059 4.782690 3.075700 4.595016 0.000000 1.614029 6.239367 5.771918 6.300593 2.855660 6.418981 0.000000 1.626569 3.787485 5.043149 4.516204 2.851500 3.957892 2.778611 0.000000 6.234421 1.609882 7.510027 5.917073 6.367868 2.843772 7.800972 5.364961 0.000000 3.733240 1.630637 6.077486 5.243269 3.862856 2.856651 5.313377 3.415350 2.801858 0.000000 3.871411 5.036742 1.476196 2.417122 2.433878 3.857658 4.832606 3.950850 6.389621 4.682859 0.000000 3.940180 3.857309 2.416560 1.484793 3.094404 2.462934 5.162217 3.397978 5.178189 3.955466 1.568012 0.000000 5.912090 6.006297 1.476378 1.472724 4.732864 4.285412 6.807432 5.521478 7.093796 6.220776 2.336232 2.368255 0.000000 2.844560 5.524528 2.424524 3.598482 1.485172 4.756367 3.467026 3.376192 7.033161 4.874381 1.533148 2.605741 3.623292 0.000000 4.413466 2.835164 3.608012 2.508142 3.589625 1.474745 5.883424 3.892340 3.943198 3.016972 2.570875 1.532575 3.357018 3.634873 0.000000 7.015602 7.246300 2.457609 2.454080 5.975561 5.473646 7.717525 6.524989 8.294380 7.598739 3.669755 3.675888 1.513920 4.702334 4.757015 0.000000 1.892626 4.473211 6.330272 6.417508 2.742995 5.271017 2.917432 2.909090 5.804790 3.081214 4.939223 4.968642 7.104635 4.160790 4.870574 8.389284 0.000000 4.527341 1.896057 6.683770 5.092005 5.302839 2.840684 5.864228 3.182879 2.889714 2.894799 5.626962 4.327378 6.478711 5.837250 3.916760 7.483272 4.737347 0.000000 4.315873 5.111813 2.125953 3.108659 2.628156 4.029791 5.366636 4.598458 6.331468 4.591104 1.111054 2.219305 2.849688 2.173205 2.575274 4.278151 4.997218 6.040351 0.000000 3.281642 3.641784 3.084735 2.085144 2.972681 2.595866 4.469242 2.441452 5.108227 3.770164 2.226840 1.103743 3.179223 2.643370 2.165794 4.256584 4.510969 3.657928 3.039737 0.000000 6.460838 6.065860 2.113502 2.120564 5.110493 4.320238 7.479256 6.152259 6.984470 6.266619 2.714151 2.797401 1.114517 4.175355 3.302706 2.202008 7.417739 6.831870 2.790216 3.802758 0.000000 3.551231 6.541941 2.662403 4.388230 2.092510 5.766150 3.818939 4.351283 8.021461 5.774848 2.189600 3.558846 4.075554 1.103052 4.540579 5.025419 4.742911 6.922862 2.541712 3.717961 4.556839 0.000000 2.779115 5.730106 2.710922 3.575907 2.156829 4.956318 3.144493 3.018002 7.292030 5.261013 2.180357 2.803065 3.779230 1.106697 4.074962 4.608521 4.453379 5.682443 3.095419 2.483768 4.564651 1.798503 0.000000 5.416327 3.560674 3.705799 2.695747 4.358433 2.081821 6.851228 4.986238 4.328710 3.811936 2.943191 2.198641 3.215335 4.260081 1.105738 4.605917 5.789904 4.826117 2.675588 3.086382 2.805580 5.014984 4.809832 0.000000 3.877503 2.713970 4.031803 3.444997 3.002007 2.125014 5.404755 3.682779 3.900930 2.295490 2.720570 2.169650 4.129310 3.461312 1.111720 5.595842 4.001356 4.000794 2.477658 2.600936 4.047146 4.308824 4.072899 1.809334 0.000000 7.656267 8.137482 2.742352 3.411322 6.447591 6.373894 8.262649 7.346671 9.179910 8.368974 4.134008 4.473071 2.158267 5.108238 5.507289 1.103070 9.006693 8.482603 4.589613 5.133641 2.535246 5.205605 5.118518 5.246075 6.255739 0.000000 6.739812 7.411595 2.684171 2.694097 5.917448 5.743867 7.275184 6.194020 8.571446 7.754650 3.854035 3.829699 2.153100 4.582691 5.125444 1.101822 8.283402 7.384818 4.674017 4.138371 3.105557 4.925306 4.238089 5.196144 5.926079 1.798177 0.000000 7.720809 7.342779 3.411503 2.716557 6.769065 5.496089 8.527773 7.053090 8.227150 7.908835 4.448045 4.134001 2.153719 5.595727 5.007148 1.102992 9.032867 7.567045 4.993876 4.710266 2.549863 6.020046 5.488088 4.747623 5.969878 1.793766 1.795330 0.000000 2.428817 5.299758 6.421357 6.861519 2.729300 5.955393 3.112647 3.768286 6.583872 3.796273 5.061411 5.400300 7.346994 4.184300 5.327267 8.654341 1.097600 5.758941 4.966883 5.099388 7.595621 4.527313 4.647383 6.133186 4.375346 9.155512 8.595359 9.377842 0.000000 2.422407 3.506308 6.176345 5.990314 2.907801 4.433383 3.784418 2.952675 4.768963 2.016806 4.722227 4.532205 6.763224 4.286218 4.136601 8.120140 1.101864 4.073751 4.679202 4.178625 6.965704 4.996954 4.674697 5.021807 3.219551 8.783123 8.122684 8.664721 1.843373 0.000000 2.430059 4.905637 7.265329 7.224938 3.718060 5.934985 3.085816 3.225946 6.152760 3.636224 5.909195 5.819841 8.010863 5.061148 5.737703 9.239569 1.099012 4.867229 6.049861 5.222234 8.384333 5.647988 5.188795 6.705560 4.926151 9.904224 9.053962 9.858552 1.829368 1.837231 0.000000 3.574464 2.424907 6.042860 4.687128 4.495473 3.014703 4.836449 2.123914 3.762822 2.932791 4.986870 3.819994 6.021458 4.990301 3.750893 7.007594 4.091079 1.100818 5.520097 2.967595 6.504792 6.067780 4.734351 4.784568 3.784316 7.982061 6.803191 7.225985 5.114130 3.618600 4.245113 0.000000 4.976765 2.441838 7.702468 6.184214 5.966440 3.805828 6.230987 3.759252 3.057911 3.221786 6.579989 5.358176 7.557320 6.667407 4.868584 8.577021 4.891563 1.099232 6.940409 4.668723 7.891594 7.727035 6.518210 5.761171 4.800390 9.571818 8.458881 8.664732 5.951140 4.257609 4.802719 1.839090 0.000000 5.348743 2.429078 6.788730 4.910332 5.990655 2.824725 6.642233 3.881812 3.084608 3.756293 5.912925 4.459886 6.361949 6.304063 4.108954 7.218811 5.752812 1.098138 6.390908 3.851242 6.723415 7.406302 6.078220 4.893752 4.463287 8.266944 7.124192 7.155489 6.751433 5.085583 5.926809 1.836767 1.830283 0.000000 C8H16O8S2 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 0 0 0 0 0 0 0 0 288.2107999999999 AuxInfo=1/0/N:16,17,18,14,15,13,11,12,7,8,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s4s11;s3s4;s5s11;s6s12;s13;s1;s2;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498993 0.2768842 0.1758265 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= 11026 NPrTT= 54380 LenC2= 9622 LenP2D= 29534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.55D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1709.79846549811 -1710.07162799207 -0.273162493957 -1708.69027113946 1.381356852607 -1709.72899524317 -1.038724103708 -1710.64676682459 -0.917771581427 -1710.61156312467 0.035203699929 -1710.56157276734 0.049990357322 -1710.77807464438 -0.216501877032 -1710.78008529454 -0.002010650162 -1710.78119338070 -0.001108086166 -1710.78137050295 -0.000177122249 -1710.78138088559 -0.000010382640 -1710.78138877631 -0.000007890716 -1710.78147193672 -0.000083160416 -1710.78146840595 0.000003530772 -1710.78147247713 -0.000004071180 -1710.78147247666 0.000000000472 -1710.78147260386 -0.000000127196 -1710.78147261901 -0.000000015159 -1710.78147262203 -0.000000003017 -1710.78147262206 -0.000000000033 -1710.78147262218 -0.000000000120 -1710.78147262218 0.000000000009 -1710.78147262 23 1.704680506526e+03 -7.709108940638e+03 2.457169209867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.76D+02 6.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.67D+02 3.31D+00. 102 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.75D+00 1.40D-01. 102 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.56D-04 2.57D-03. 82 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.16D-07 3.44D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.00D-12 3.00D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.60D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.42D-15 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.107 -1.380 174.280 -3.382 -3.396 131.151 350.805 13.739 394.184 -7.319 -20.614 296.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.400S 2018-01-26T21:03:08.000+01:00 -88.33273 -88.32376 -18.82334 -18.81160 -18.80241 -18.80215 -18.79861 -18.79506 -18.78717 -18.77827 -10.00703 -9.97817 -9.97609 -9.96937 -9.96854 -9.96553 -9.96480 -9.89687 -7.92345 -7.91463 -5.94315 -5.94219 -5.94041 -5.93463 -5.93301 -5.93157 -1.01784 -1.00951 -0.99922 -0.93994 -0.93084 -0.91544 -0.91102 -0.90946 -0.75527 -0.74423 -0.73334 -0.67530 -0.67164 -0.62186 -0.60216 -0.57689 -0.56161 -0.54314 -0.50132 -0.48958 -0.47413 -0.47231 -0.46462 -0.45285 -0.44944 -0.44442 -0.43919 -0.42543 -0.42100 -0.41913 -0.41473 -0.40468 -0.39829 -0.39016 -0.37369 -0.36079 -0.35256 -0.35074 -0.34646 -0.33474 -0.31400 -0.29441 -0.28974 -0.28519 -0.28324 -0.28159 -0.27590 -0.27304 -0.27007 -0.26531 -0.25974 -0.25429 -0.23510 -0.22245 -0.14140 -0.13491 -0.08241 -0.07330 -0.02784 -0.02605 -0.00683 0.00068 0.01546 0.04658 0.06002 0.07834 0.07992 0.09500 0.09556 0.09838 0.10267 0.11426 0.12056 0.12401 0.13659 0.14140 0.14510 0.14814 0.15278 0.15383 0.16009 0.16739 0.17491 0.18469 0.19174 0.19424 0.20525 0.21628 0.22673 0.22892 0.23303 0.24284 0.25540 0.26359 0.26671 0.27785 0.28350 0.28938 0.30733 0.32336 0.33474 0.33762 0.35412 0.35961 0.37081 0.39662 0.40178 0.41685 0.41911 0.43264 0.44879 0.47801 0.48669 0.49912 0.50858 0.51779 0.55586 0.56820 0.57965 0.60960 0.62489 0.63624 0.64921 0.65685 0.66430 0.67704 0.69463 0.70364 0.71380 0.75056 0.76797 0.77635 0.79829 0.80361 0.81916 0.83782 0.84133 0.84733 0.85048 0.86432 0.87261 0.89535 0.91449 0.92450 0.94823 0.95508 0.96946 0.98192 1.00562 1.01571 1.03045 1.03752 1.04268 1.06274 1.06790 1.07849 1.08218 1.09119 1.10268 1.13821 1.15401 1.18299 1.20535 1.22209 1.24205 1.27318 1.29757 1.33830 1.37524 1.39130 1.43872 1.50237 1.62541 1.65841 1.75804 1.80145 5.00887 5.01474 5.03390 5.04635 5.06884 5.09271 7.18203 7.21476 22.40630 22.47469 22.50626 22.50907 22.51766 22.59139 22.61733 22.62085 41.36874 41.37370 41.37634 41.38996 41.45556 41.47360 41.53249 41.55409 191.39665 191.43019 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 27 28 29 30 31 32 33 34 S S O O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H 1.065150 1.075973 -0.274639 -0.253345 -0.412371 -0.383408 -0.492933 -0.564677 -0.489522 -0.583038 -0.024656 -0.077655 0.061235 -0.359078 -0.334238 -0.682852 -0.755731 -0.755241 0.225061 0.272338 0.195623 0.256885 0.248290 0.244015 0.258976 0.224401 0.241174 0.229481 0.291369 0.361292 0.276549 0.342139 0.278600 0.294834 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 17 18 S S O O O O O O O O C C C C C C C C 1.065150 1.075973 -0.274639 -0.253345 -0.412371 -0.383408 -0.492933 -0.564677 -0.489522 -0.583038 0.200405 0.194683 0.256858 0.146097 0.168753 0.012204 0.173478 0.160332 0.00000 -9.46708215e-02 5.15200592e-01 -2.70982512e-01 2.01107457e+02 -1.37978068e+00 1.74279977e+02 -3.38167675e+00 -3.39577781e+00 1.31151011e+02 -12.7508 -11.0566 -6.3171 0.0007 0.0012 0.0024 28.3586 38.1370 43.6892 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1865 38.0432 43.6270 55.6756 71.2132 80.8972 95.6250 100.3919 120.2576 149.2433 171.9438 180.6043 188.2185 193.9525 197.2934 205.1709 216.2378 226.6452 235.4179 257.5021 279.3641 291.6604 321.0640 334.4790 345.0510 355.2819 372.8431 411.6093 437.2879 469.6831 480.5196 508.7329 534.4031 589.7063 600.9571 642.5910 656.1287 771.7480 809.2150 827.1882 837.0377 868.9194 873.0276 911.0366 920.2642 925.5559 928.2318 981.6277 998.8777 1008.9892 1031.8578 1054.2812 1060.6186 1066.2072 1073.9249 1078.1736 1084.0089 1121.4927 1160.3362 1191.8953 1236.2677 1260.2679 1270.5680 1299.1646 1327.3476 1328.0627 1332.1222 1344.1716 1354.3597 1369.0188 1379.5103 1399.4548 1414.1065 1415.9339 1427.9244 1432.2819 1436.8825 1454.7309 1458.8568 1464.9591 2925.9262 2954.0889 2964.6578 3002.1999 3007.6743 3009.9457 3010.8511 3039.0602 3054.6947 3086.1498 3112.0901 3122.2876 3151.6323 3158.6228 3185.1321 3189.6334 5.3238 5.2655 5.6467 7.4641 8.9666 5.1064 6.2835 5.0849 6.2617 5.6115 3.1455 3.5902 1.3820 4.5958 2.1003 2.2426 1.3635 3.4972 1.2936 4.2720 5.5204 3.5091 7.1687 5.9074 10.0331 7.5044 3.9417 4.6775 4.6361 3.3492 6.1440 3.0600 5.5075 9.2627 9.2453 7.0301 5.2902 3.2494 3.3669 10.9574 11.8661 3.1086 2.3883 5.7512 4.2914 6.6096 3.8424 6.5470 1.3693 1.3254 2.4001 1.7079 2.2676 1.7617 2.2149 2.6895 1.9965 2.7329 2.2523 1.1510 1.1150 1.1230 1.2019 1.1656 1.1334 1.1279 1.1918 1.2431 1.3578 1.2889 1.4010 1.4477 1.0433 1.0452 1.0727 1.0541 1.0533 1.0808 1.0468 1.0461 1.0846 1.0638 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