Gaussian 09 GINC-KIMIK2072 CBGUSER 000210783 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.23499999999984 0 1 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25131.inp" -scrdir="/scratch/" chk=000210783.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210783 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 R35 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 9 10 16 33 16 5 6 7 20 8 11 9 12 16 21 22 10 13 14 23 24 15 25 18 26 17 27 19 28 17 29 30 19 31 32 1.7604 1.8175 1.3782 0.9944 1.207 1.5174 1.5154 1.5398 1.1326 1.4122 1.399 1.4027 1.4053 1.4999 1.1143 1.1135 1.4887 1.4016 1.403 1.1126 1.1116 1.3982 1.0901 1.3958 1.0886 1.3976 1.089 1.3949 1.0927 1.3971 1.0886 1.0888 1.3988 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 5 5 5 6 6 7 4 4 8 4 4 9 4 4 4 16 16 21 5 5 10 1 1 6 1 1 1 8 8 23 5 5 15 6 6 18 8 8 17 9 9 19 11 11 17 2 2 3 13 13 15 12 12 19 14 14 18 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 33 6 7 20 7 20 20 8 11 11 9 12 12 16 21 22 21 22 22 10 13 13 6 14 14 8 23 24 23 24 24 15 25 25 18 26 26 17 27 27 19 28 28 17 29 29 3 7 7 15 30 30 19 31 31 18 32 32 111.176 112.8694 107.3712 113.0388 109.189 114.0486 107.8347 105.1691 118.3356 122.1283 119.4858 120.3032 121.4747 118.2091 110.5253 109.9853 111.565 108.4182 110.3728 105.8254 119.6908 119.7562 120.5516 127.7295 111.2346 121.0274 111.3224 110.1675 104.8851 111.4467 112.7443 105.9562 120.4277 120.1601 119.412 121.0127 120.4331 118.5531 120.2608 120.0049 119.7337 119.9097 120.6876 119.4023 120.0726 119.8317 120.0952 119.8803 109.4927 130.6128 119.9945 119.8913 120.114 120.1066 119.9074 119.9854 119.7169 120.0571 120.2243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 10 10 9 9 9 33 33 6 6 7 7 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 21 21 22 22 5 5 5 13 13 13 5 5 10 10 1 1 6 6 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 11 11 29 29 12 12 31 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 9 9 10 10 10 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 6 14 8 23 24 3 7 8 11 8 11 8 11 9 12 9 12 9 12 16 21 22 16 21 22 16 21 22 10 13 10 13 15 25 15 25 1 14 1 14 18 26 18 26 2 3 2 3 2 3 1 23 24 1 23 24 17 27 17 27 19 28 19 28 17 29 17 29 19 31 19 31 15 30 15 30 18 32 18 32 13 30 13 30 14 32 14 32 14.1318 -166.9341 44.2604 -79.8994 166.4817 -0.8071 -179.5777 83.6165 -93.7904 -149.7258 32.8672 -33.0411 149.552 -67.5776 111.0889 166.3624 -14.9711 49.9661 -131.3674 67.0252 -173.2956 -56.182 -169.9464 -50.2673 66.8463 -52.0111 67.668 -175.2184 2.8315 -177.6015 -179.6912 -0.1241 177.895 -1.9339 0.517 -179.3118 -1.3894 179.7699 179.9011 1.0604 179.8368 -0.5562 -1.4696 178.1374 -138.8995 42.5047 100.4817 -78.1141 -15.0033 166.4009 -72.0044 51.4291 170.4377 108.432 -128.1344 -9.1259 -0.2411 179.4563 179.3222 -0.9804 -178.9193 1.3194 0.097 -179.6643 -0.5456 179.7342 179.2845 -0.4357 0.7214 -179.5541 -178.8928 0.8317 0.2162 -179.944 -179.4821 0.3577 -0.8737 179.6023 178.8907 -0.6333 0.1761 -179.6633 179.8957 0.0562 0.471 179.9942 -179.2533 0.2699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9824 LenP2D= 32200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00343 0.00529 0.01172 0.01320 0.01415 0.01491 0.01730 0.01850 0.01982 0.02067 0.02080 0.02094 0.02098 0.02101 0.02108 0.02121 0.02122 0.02123 0.02126 0.02127 0.02139 0.03384 0.03824 0.04033 0.04484 0.04892 0.05372 0.05846 0.06446 0.08602 0.09360 0.11545 0.12075 0.13008 0.13314 0.15714 0.15997 0.15999 0.16000 0.16004 0.16015 0.16046 0.16118 0.16208 0.16494 0.18037 0.20420 0.21989 0.22005 0.22036 0.22623 0.22722 0.23112 0.24480 0.24871 0.24958 0.25513 0.26280 0.27364 0.28562 0.30560 0.31160 0.31696 0.32183 0.32342 0.32418 0.32450 0.33364 0.33721 0.34553 0.34937 0.34952 0.34956 0.34967 0.35022 0.35097 0.35452 0.39185 0.41350 0.41580 0.41874 0.44063 0.45266 0.45583 0.45784 0.45960 0.46181 0.46248 0.47932 0.49240 0.51105 1.00347 RFO step: Lambda=-1.14009274D-07. 1 2 0.00085457 0.00000061 0.00000045 0.00000009 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 R35 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.48313 3.65655 2.64970 1.88272 2.36236 2.90719 2.90039 2.91374 2.09077 2.69692 2.67343 2.69255 2.67817 2.86805 2.09480 2.08229 2.84334 2.67643 2.67798 2.08236 2.08190 2.66957 2.06998 2.66799 2.06946 2.66847 2.07216 2.66641 2.07008 2.66915 2.07057 2.07002 2.66953 2.06984 2.07002 1.88355 1.90582 1.86201 1.99275 1.89059 1.98984 1.87476 1.84889 2.06787 2.13365 2.07666 2.08911 2.13053 2.06156 1.94293 1.90591 1.98886 1.87013 1.89430 1.85617 2.09684 2.08763 2.09804 2.18398 1.99610 2.10089 2.02494 1.84541 1.78785 1.95327 1.93958 1.90209 2.11274 2.09637 2.07403 2.12354 2.08326 2.07636 2.11036 2.08077 2.09201 2.10316 2.08304 2.09699 2.09318 2.09287 2.09710 2.12883 1.94018 2.21386 2.08557 2.09667 2.10095 2.08740 2.09528 2.10048 2.08943 2.08953 2.10414 0.58342 -2.62969 0.44827 -1.72784 2.56410 0.01370 -3.10273 1.43536 -1.59770 -2.63333 0.61680 -0.57817 2.67197 -1.26628 1.80638 2.80067 -0.40984 0.75786 -2.45266 1.18756 -3.03427 -0.96179 -2.94906 -0.88770 1.18478 -0.89134 1.17002 -3.04069 0.15991 -3.02131 -3.08661 0.01536 3.03555 -0.09613 0.00303 -3.12865 -0.14015 3.07695 3.06766 0.00158 -3.09567 0.05259 -0.02196 3.12630 -2.66752 0.50075 1.53288 -1.58205 -0.46499 2.70327 -1.17099 0.94859 3.07957 2.01047 -2.15313 -0.02216 -0.02028 3.13197 3.08166 -0.04928 -3.05325 0.09048 0.02056 -3.11890 -0.01685 3.13414 3.11495 -0.01724 0.02014 -3.12903 -3.12810 0.00592 0.00652 -3.13258 3.13739 -0.00171 -0.02259 3.13281 3.11686 -0.01093 0.01201 -3.13209 -3.13901 0.00008 0.00248 3.13015 -3.13152 -0.00385 0.00001 0.00010 -0.00012 -0.00003 -0.00008 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00005 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00051 -0.00021 -0.00001 0.00006 -0.00011 -0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00016 0.00011 -0.00013 0.00000 0.00005 -0.00013 0.00001 -0.00007 0.00001 -0.00003 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-0.00095 -0.00145 -0.00086 -0.00136 -0.00023 -0.00042 0.00001 -0.00045 -0.00064 -0.00022 -0.00002 -0.00004 0.00021 0.00019 -0.00034 -0.00032 -0.00015 -0.00013 0.00001 -0.00002 -0.00004 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00008 0.00011 0.00009 0.00012 -0.00017 0.00017 -0.00009 -0.00005 -0.00008 0.00012 -0.00010 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00011 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00006 -0.00004 0.00014 -0.00001 -0.00005 -0.00005 0.00001 -0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00006 0.00002 0.00011 0.00000 -0.00001 0.00003 -0.00016 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00009 -0.00007 -0.00006 0.00012 0.00008 0.00001 0.00003 0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00000 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0.00013 0.00019 0.00003 -0.00009 -0.00013 0.00003 -0.00002 -0.00204 -0.00234 -0.00239 -0.00269 -0.00212 -0.00242 -0.00027 -0.00053 0.00005 -0.00053 -0.00078 -0.00021 0.00008 0.00001 0.00033 0.00027 -0.00020 -0.00020 -0.00005 -0.00004 -0.00008 -0.00005 -0.00014 -0.00011 -0.00006 -0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00010 0.00005 0.00002 -0.00007 0.00001 -0.00008 -0.00003 0.00002 -0.00005 0.00000 0.00004 0.00013 0.00001 0.00010 3.48350 3.65723 2.64941 1.88265 2.36233 2.90720 2.90024 2.91374 2.09079 2.69694 2.67342 2.69239 2.67828 2.86789 2.09480 2.08236 2.84310 2.67645 2.67791 2.08235 2.08187 2.66954 2.06996 2.66792 2.06946 2.66843 2.07214 2.66644 2.07003 2.66912 2.07056 2.07002 2.66952 2.06984 2.07001 1.88368 1.90600 1.86200 1.99285 1.89064 1.98980 1.87470 1.84884 2.06789 2.13365 2.07662 2.08928 2.13047 2.06146 1.94298 1.90610 1.98873 1.87026 1.89437 1.85585 2.09684 2.08762 2.09806 2.18395 1.99587 2.10117 2.02455 1.84526 1.78761 1.95358 1.93994 1.90216 2.11278 2.09636 2.07399 2.12345 2.08333 2.07639 2.11037 2.08078 2.09199 2.10295 2.08323 2.09701 2.09316 2.09289 2.09710 2.12892 1.94009 2.21387 2.08557 2.09667 2.10094 2.08751 2.09527 2.10038 2.08944 2.08963 2.10403 0.58255 -2.63038 0.44917 -1.72696 2.56505 0.01378 -3.10294 1.43573 -1.59713 -2.63293 0.61739 -0.57774 2.67259 -1.26615 1.80662 2.80071 -0.40970 0.75801 -2.45240 1.18814 -3.03336 -0.96124 -2.94843 -0.88676 1.18537 -0.89084 1.17084 -3.04022 0.15966 -3.02131 -3.08704 0.01518 3.03555 -0.09607 0.00321 -3.12841 -0.13986 3.07708 3.06785 0.00161 -3.09576 0.05245 -0.02194 3.12628 -2.66955 0.49841 1.53049 -1.58474 -0.46711 2.70085 -1.17126 0.94807 3.07962 2.00994 -2.15391 -0.02237 -0.02020 3.13198 3.08199 -0.04902 -3.05345 0.09028 0.02051 -3.11894 -0.01693 3.13409 3.11482 -0.01735 0.02008 -3.12906 -3.12811 0.00593 0.00654 -3.13260 3.13748 -0.00166 -0.02257 3.13274 3.11687 -0.01101 0.01198 -3.13207 -3.13906 0.00007 0.00252 3.13028 -3.13150 -0.00374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000018 0.004138 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571135e-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 R35 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 9 10 16 33 16 5 6 7 20 8 11 9 12 16 21 22 10 13 14 23 24 15 25 18 26 17 27 19 28 17 29 30 19 31 32 1.8432 1.935 1.4022 0.9963 1.2501 1.5384 1.5348 1.5419 1.1064 1.4271 1.4147 1.4248 1.4172 1.5177 1.1085 1.1019 1.5046 1.4163 1.4171 1.1019 1.1017 1.4127 1.0954 1.4118 1.0951 1.4121 1.0965 1.411 1.0954 1.4125 1.0957 1.0954 1.4127 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 16 5 5 5 6 6 7 4 4 8 4 4 9 4 4 4 16 16 21 5 5 10 1 1 6 1 1 1 8 8 23 5 5 15 6 6 18 8 8 17 9 9 19 11 11 17 2 2 3 13 13 15 12 12 19 14 14 18 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 33 6 7 20 7 20 20 8 11 11 9 12 12 16 21 22 21 22 22 10 13 13 6 14 14 8 23 24 23 24 24 15 25 25 18 26 26 17 27 27 19 28 28 17 29 29 3 7 7 15 30 30 19 31 31 18 32 32 107.9195 109.1957 106.6851 114.1761 108.3227 114.0093 107.4158 105.9336 118.4801 122.2492 118.9838 119.6973 122.0701 118.1189 111.3217 109.2004 113.9535 107.1503 108.5356 106.3508 120.1398 119.6121 120.2089 125.1331 114.3684 120.372 116.0208 105.7342 102.4364 111.9142 111.1299 108.9815 121.0513 120.1132 118.8331 121.6699 119.3622 118.9669 120.9145 119.2193 119.8634 120.502 119.3492 120.1487 119.9302 119.9126 120.155 121.9731 111.1641 126.8448 119.4942 120.1302 120.3755 119.5994 120.0506 120.3486 119.7153 119.7213 120.5586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 9 9 9 33 33 6 6 7 7 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 21 21 22 22 5 5 5 13 13 13 5 5 10 10 1 1 6 6 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 11 11 29 29 12 12 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 9 9 10 10 10 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 6 14 8 23 24 3 7 8 11 8 11 8 11 9 12 9 12 9 12 16 21 22 16 21 22 16 21 22 10 13 10 13 15 25 15 25 1 14 1 14 18 26 18 26 2 3 2 3 2 3 1 23 24 1 23 24 17 27 17 27 19 28 19 28 17 29 17 29 19 31 19 31 15 30 15 30 18 32 18 32 13 30 13 30 14 32 14 33.4275 -150.67 25.6842 -98.9977 146.912 0.7852 -177.7734 82.2398 -91.5413 -150.8788 35.3401 -33.1266 153.0923 -72.5526 103.4982 160.4668 -23.4824 43.4222 -140.527 68.0424 -173.8507 -55.1063 -168.9684 -50.8615 67.8829 -51.0699 67.037 -174.2186 9.1623 -173.1084 -176.8495 0.8798 173.9244 -5.5076 0.1735 -179.2585 -8.0303 176.2962 175.7639 0.0904 -177.369 3.013 -1.2585 179.1236 -152.8374 28.6907 87.8274 -90.6446 -26.642 154.886 -67.0928 54.3505 176.4463 115.1915 -123.3652 -1.2694 -1.1618 179.4486 176.566 -2.8237 -174.9384 5.1839 1.178 -178.6998 -0.9655 179.5733 178.4737 -0.9876 1.1538 -179.2801 -179.2268 0.3393 0.3733 -179.4834 179.759 -0.0977 -1.294 179.4969 178.5827 -0.6263 0.6883 -179.4554 -179.8518 0.0046 0.1421 179.3444 -179.4227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23499999999984 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.709179 0.000000 5.494859 2.239159 0.000000 3.245759 3.583264 2.992372 0.000000 3.347337 3.879916 3.505211 1.517445 0.000000 2.843983 4.847485 4.420474 1.515390 2.443796 0.000000 4.755905 2.351352 2.462415 1.539820 2.550011 2.563055 0.000000 2.736198 5.010018 4.171341 2.516146 1.412156 3.194879 3.792212 0.000000 1.760352 6.087095 5.335783 2.531578 3.063982 1.402660 3.857420 3.213249 0.000000 1.817450 5.733373 4.363297 2.870796 2.508547 3.344167 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22739 0.97740 1.00716 1.07576 0.82885 1.79234 1.80172 1.80371 0.21159 0.21021 0.20990 0.62691 0.74554 0.76978 0.37164 0.64395 0.72101 1.13232 0.85942 0.95193 0.87618 1.03183 1.21940 1.21208 0.23995 0.46561 0.43151 1.13245 0.85922 0.97468 0.82901 1.25243 1.07092 1.08896 0.39888 0.37057 0.22364 1.17421 0.81395 0.71113 0.70288 0.87553 0.86097 0.92435 0.01668 0.01279 0.23827 1.17435 0.81375 0.75212 0.41089 0.81292 0.89505 0.89613 0.09473 -0.11363 -0.13273 1.17432 0.81380 0.75058 0.35147 0.88429 0.87402 0.85137 -0.11522 -0.14677 -0.06329 1.17419 0.81413 0.72019 0.70565 0.87527 0.89736 0.92959 0.14078 0.15395 0.18802 1.17433 0.81386 0.75499 0.35409 0.81843 0.91787 0.87526 0.15948 -0.15898 -0.10012 1.17432 0.81378 0.73997 0.72262 0.92683 0.86910 0.83067 0.10509 0.08284 0.17288 1.17421 0.81408 0.70837 0.90130 0.81047 0.96224 0.92463 0.10340 0.38252 0.17194 1.17432 0.81397 0.75090 0.54047 0.81597 0.93104 0.89327 0.18255 0.16584 0.11419 1.17433 0.81398 0.75052 0.55184 0.92092 0.88416 0.83274 0.04813 0.23055 0.18393 1.17436 0.81400 0.75383 0.53771 0.81190 0.92240 0.89472 0.18644 0.17909 0.15027 1.17433 0.81404 0.75158 0.52012 0.90101 0.89725 0.83574 0.03406 0.17609 0.16797 1.17437 0.81410 0.75427 0.52560 0.81297 0.90648 0.90480 0.20621 -0.00294 0.17091 1.17460 0.81380 0.80849 0.22321 0.88465 0.73673 0.83738 0.12158 0.13929 0.08945 1.17438 0.81413 0.75518 0.52163 0.81471 0.92120 0.88828 0.20312 0.09457 0.05165 1.17435 0.81410 0.75156 0.51767 0.91146 0.87990 0.83913 0.04763 0.12452 0.21255 1.17438 0.81413 0.75533 0.52424 0.92946 0.86915 0.82346 0.15673 0.05565 0.13604 0.50289 0.23353 0.50229 0.23557 0.50655 0.25339 0.50684 0.20893 0.50611 0.20618 0.52002 0.24746 0.52281 0.23465 0.51987 0.23843 0.51564 0.23353 0.51929 0.24963 0.51913 0.24829 0.51934 0.25046 0.51896 0.24597 0.47223 0.14981 -0.9870 0.6227 -1.6594 2.0287 -109.7712 -108.8739 -120.4511 1.9791 0.9129 -4.8306 3.2609 4.1582 -7.4191 1.9791 0.9129 -4.8306 -29.3051 27.6183 -55.7001 -41.3690 24.3248 -43.8158 -15.0007 -1.6099 -10.3232 -5.3102 -2941.4003 -2097.9330 -1084.3587 -104.7730 -78.1242 94.9929 58.2655 1.5929 20.0928 -802.6192 -759.0876 -547.0777 16.3228 -31.3380 99.5516 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 0 256.23499999999984 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.803293 0.000000 5.247188 2.320597 0.000000 3.256660 3.714158 2.922376 0.000000 3.507350 4.160361 3.399582 1.538417 0.000000 2.906927 4.969344 4.389081 1.534823 2.465414 0.000000 4.724840 2.409594 2.478229 1.541883 2.585932 2.580481 0.000000 2.926166 5.317171 4.063985 2.548996 1.427146 3.211020 3.841896 0.000000 1.843193 6.226306 5.259000 2.559820 3.131311 1.424838 3.876527 3.260236 0.000000 1.934962 5.922143 4.194189 2.924373 2.541076 3.432836 4.324069 1.504632 3.055507 0.000000 4.812994 4.110708 4.054781 2.586666 1.414716 3.341005 3.036240 2.448435 4.187278 3.829710 0.000000 4.187749 5.247179 5.246085 2.583425 3.447840 1.417228 2.969611 4.411982 2.437647 4.822448 3.866656 0.000000 3.966665 6.214438 5.130321 3.851448 2.457681 4.409621 5.015614 1.416305 4.366763 2.532647 2.812567 5.458880 0.000000 2.749740 7.430018 6.628255 3.865971 4.382929 2.465817 5.031677 4.475607 1.417126 4.282522 5.244791 2.809433 5.383435 0.000000 5.513416 5.215800 5.114883 3.882798 2.461458 4.517603 4.432650 2.835181 5.108354 4.338614 1.412674 5.044622 2.439873 6.053132 0.000000 5.455390 1.402163 1.250105 2.526381 3.147013 3.904424 1.517708 4.195821 5.035334 4.614442 3.529604 4.476851 5.265051 6.316563 4.747482 0.000000 5.164931 6.178580 5.584956 4.380580 2.847229 4.956981 5.261786 2.460674 5.182876 3.834929 2.445773 5.735504 1.412094 6.112017 1.412455 5.500879 0.000000 4.665106 6.627996 6.614747 3.885727 4.625390 2.470399 4.370255 5.384920 2.830674 5.687467 5.006705 1.411841 6.317378 2.441845 6.016771 5.878313 6.605068 0.000000 4.091168 7.604738 7.210484 4.387446 5.007094 2.853867 5.233131 5.410734 2.455407 5.464945 5.601746 2.441132 6.284553 1.411005 6.467694 6.672770 6.772833 1.412654 0.000000 2.837740 4.011714 2.580620 1.106390 2.158933 2.143894 2.130289 2.656742 2.713448 2.468668 3.428038 3.371997 4.060427 4.096336 4.603091 2.643525 4.858186 4.559444 4.847330 0.000000 4.964522 2.872824 2.979358 2.174959 3.524353 2.759423 1.108521 4.682030 4.009035 4.915170 4.079148 2.922351 5.947122 5.023716 5.488395 2.127080 6.289930 4.201067 5.102283 2.498723 0.000000 5.441478 2.448706 3.291955 2.229609 2.868369 2.957747 1.101899 4.272562 4.355485 5.034936 2.800354 2.920226 5.256278 5.358800 4.157330 2.140300 5.219717 4.276839 5.332589 3.087944 1.769389 0.000000 2.472800 5.406006 3.417531 2.877288 2.833299 3.699555 4.041981 2.171583 3.553525 1.101935 4.161629 5.097648 3.290690 4.875798 4.836745 4.058959 4.491964 6.096817 6.003762 2.095056 4.555093 4.909666 0.000000 2.424039 6.881585 5.062977 4.017592 3.459301 4.441571 5.406292 2.161654 3.859889 1.101692 4.607956 5.811364 2.621874 4.912438 4.840339 5.599525 4.030551 6.566633 6.185767 3.547309 6.011437 6.092982 1.793800 0.000000 5.515623 3.591686 4.134729 2.809560 2.180882 3.502059 2.723030 3.446070 4.610001 4.718038 1.095384 3.668731 3.907704 5.586109 2.165186 3.312693 3.430328 4.851099 5.696916 3.785531 3.711586 2.120394 4.927840 5.585664 0.000000 5.076959 4.597321 5.055007 2.791287 3.653507 2.174812 2.596281 4.854705 3.432652 5.434626 3.786193 1.095112 5.866248 3.904425 5.033573 4.086103 5.951153 2.165676 3.427770 3.693306 2.529832 2.231125 5.590097 6.472688 3.288507 0.000000 4.132905 7.166763 5.868297 4.718854 3.447970 5.188891 5.969182 2.173605 4.889944 2.730867 3.909098 6.311736 1.096540 5.813177 3.434376 6.159401 2.176793 7.066691 6.848053 4.752506 6.849850 6.293713 3.543382 2.353468 5.004226 6.818741 0.000000 2.811802 8.379591 7.386321 4.732641 5.120408 3.452902 5.999987 4.937418 2.174851 4.537784 6.042870 3.904683 5.720348 1.095441 6.711945 7.202228 6.566239 3.436477 2.177967 4.809838 6.004197 6.388927 5.206138 4.951074 6.500443 4.999610 5.956154 0.000000 6.568828 5.568528 5.841578 4.760687 3.450019 5.347706 5.077933 3.930853 6.031430 5.434094 2.177148 5.660616 3.435498 6.883248 1.095698 5.355213 2.179553 6.578879 7.141281 5.560418 6.126148 4.599657 5.907703 5.915859 2.487408 5.503480 4.343392 7.574552 0.000000 6.041485 7.109521 6.562850 5.475375 3.942633 6.000006 6.331984 3.451119 6.142237 4.709582 3.441102 6.730416 2.178723 6.973996 2.181673 6.513274 1.095409 7.516398 7.627489 5.933072 7.371103 6.236789 5.399407 4.710067 4.335861 6.945134 2.507959 7.342079 2.516780 0.000000 5.759601 7.078611 7.361016 4.759834 5.489050 3.457535 4.989977 6.353755 3.925955 6.747372 5.676505 2.177562 7.227884 3.437522 6.660013 6.505054 7.373737 1.095312 2.181483 5.498549 4.741969 4.716990 7.136409 7.637154 5.352144 2.490728 8.018040 4.346374 7.084354 8.247404 0.000000 4.918132 8.655821 8.299493 5.482620 6.055876 3.949241 6.300247 6.390622 3.444677 6.408841 6.593006 3.438753 7.173873 2.173346 7.373591 7.753302 7.637742 2.183802 1.095406 5.921375 6.120728 6.352973 6.992797 7.044485 6.674906 4.337296 7.668930 2.504293 7.995268 8.424393 2.522999 0.000000 7.372407 0.996290 2.394723 4.450100 4.785815 5.803263 3.276847 5.794728 6.986898 6.329930 4.758889 6.188670 6.620913 8.247668 5.728730 1.969083 6.598200 7.579561 8.507695 4.581373 3.709523 3.423818 5.706202 7.212994 4.346899 5.579448 7.508378 9.155678 6.060621 7.471164 8.059360 9.571092 0.000000 0.4140411 0.3007102 0.2460172 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= 222 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9796 LenP2D= 31978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.41D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.15600472002 -1165.19404138621 -0.038036666190 -1165.43092568072 -0.236884294508 -1165.32600332300 0.104922357720 -1165.51449299899 -0.188489675995 -1165.52016202968 -0.005669030691 -1165.52110967728 -0.000947647602 -1165.52125062783 -0.000140950551 -1165.52125637367 -0.000005745830 -1165.52119184327 0.000064530397 -1165.52119123558 0.000000607691 -1165.52119242286 -0.000001187283 -1165.52119266082 -0.000000237960 -1165.52119267586 -0.000000015035 -1165.52119267756 -0.000000001705 -1165.52119267767 -0.000000000113 -1165.52119267769 -0.000000000020 -1165.52119267771 -0.000000000012 -1165.52119268 18 1.161618552255e+03 -5.779954725829e+03 1.929819988641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88308811e-01 2.44989936e-01 -6.52861140e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023098655 -0.029068209 0.029196082 -0.011555102 0.013052186 -0.025129768 -0.009635046 -0.022169010 0.065876926 -0.002459020 0.006618336 0.018679639 -0.001883605 0.004090429 0.006712457 -0.002941641 0.009497668 -0.001158218 0.014921075 0.000340051 -0.007575999 -0.007025443 -0.004672734 0.002054053 0.003839598 0.004691558 -0.007095755 -0.026015020 0.005720650 0.015641279 -0.000354883 0.005654568 -0.004970031 -0.002339164 0.003266360 -0.002459135 -0.000010964 -0.004888171 0.001406288 0.010068694 -0.002114148 -0.002961797 -0.003584497 0.002309721 -0.009404921 0.007110984 0.017201593 -0.047761614 -0.005165376 -0.009445488 -0.004175705 0.005578815 0.007641770 -0.008373503 0.008744269 -0.000908628 -0.001739376 0.000812274 0.000818977 -0.014680140 -0.002706090 -0.003683631 0.000788305 -0.002786030 0.001196544 0.008833454 0.001774553 -0.004710479 -0.002403136 0.002847118 0.003220841 -0.005498203 -0.000764531 0.001964910 -0.001977033 -0.002358713 0.003092835 -0.000261512 0.000062337 -0.003734075 0.003113320 -0.000621405 -0.002140630 0.001544364 -0.002288794 0.000311242 -0.004236707 -0.002578743 -0.003520980 -0.001913055 0.001988546 0.002923481 -0.002895770 0.004292235 -0.000974573 -0.000936470 0.001934917 -0.001582963 0.003761679 0.065876926 0.011868817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.53888426946 -1165.53892128683 -0.000037017367 -1165.53892133468 -0.000000047850 -1165.53892148218 -0.000000147494 -1165.53892157652 -0.000000094343 -1165.53892158926 -0.000000012746 -1165.53892158980 -0.000000000540 -1165.53892158985 -0.000000000045 -1165.53892158987 -0.000000000020 -1165.53892159 9 1.160590626720e+03 -5.731978000914e+03 1.906533261988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -88.084562 -18.818940 -18.775190 -10.047094 -9.939384 -9.934062 -9.928042 -9.927849 -9.925085 -9.922655 -9.922372 -9.910534 -9.910492 -9.909588 -9.909398 -9.909291 -9.909075 -9.908800 -9.907368 -7.685340 -5.708882 -5.703625 -5.694459 -1.024567 -0.944517 -0.804346 -0.781362 -0.746149 -0.730124 -0.695047 -0.686440 -0.677831 -0.656204 -0.615372 -0.596271 -0.567424 -0.547283 -0.540271 -0.520129 -0.512545 -0.467972 -0.459855 -0.445888 -0.437360 -0.426619 -0.418870 -0.411101 -0.406351 -0.401932 -0.388809 -0.380859 -0.377770 -0.368220 -0.357762 -0.346169 -0.342284 -0.340295 -0.332706 -0.326971 -0.319472 -0.302905 -0.300215 -0.298354 -0.283990 -0.279285 -0.247214 -0.242032 -0.232476 -0.224528 -0.216374 -0.183776 -0.062138 -0.051466 -0.047853 -0.040956 -0.031312 0.016638 0.020477 0.031514 0.074134 0.083428 0.085616 0.098273 0.107302 0.109492 0.121743 0.128649 0.133295 0.138277 0.139230 0.144047 0.146621 0.155806 0.162481 0.168766 0.176272 0.182208 0.196902 0.203596 0.211685 0.222311 0.227800 0.234384 0.239197 0.253347 0.255343 0.259423 0.268402 0.275779 0.288023 0.294963 0.300325 0.307013 0.309112 0.321619 0.325872 0.335886 0.347682 0.352482 0.359166 0.360614 0.366642 0.371090 0.374746 0.375493 0.384242 0.389913 0.397520 0.398921 0.402762 0.408857 0.414757 0.418018 0.428752 0.433837 0.441414 0.447456 0.464033 0.467769 0.482134 0.488260 0.493375 0.507534 0.513387 0.519677 0.537135 0.541185 0.550099 0.582083 0.588487 0.597887 0.602526 0.608232 0.620213 0.622129 0.644915 0.652466 0.663434 0.677803 0.684791 0.704715 0.709594 0.724725 0.740871 0.759217 0.785286 0.809755 0.824168 0.826885 0.853919 0.872322 0.882098 0.905472 0.919616 0.935234 0.949064 0.954832 0.957376 0.978691 0.995078 1.000231 1.011537 1.021970 1.056605 1.078493 1.087518 1.126397 1.137010 1.144860 1.163038 1.184271 1.215106 1.226668 1.270307 1.292601 1.310280 1.328951 1.395840 1.446205 1.485284 1.495859 1.592869 1.707389 5.149282 5.171250 5.279200 7.499624 22.274805 22.381898 22.424473 22.537054 22.556793 22.570361 22.579950 22.612635 22.630353 22.660956 22.671309 22.699291 22.707734 22.730561 22.779526 22.809059 41.446136 41.531759 191.757666 121.096091 29.116084 29.117004 15.957288 15.954888 15.956170 15.955168 15.955897 15.954471 15.954887 15.953714 15.955508 15.954665 15.954221 15.955967 15.954718 15.954204 15.955956 15.955653 18.393179 17.452590 17.461265 17.473354 2.512361 2.855919 1.453742 1.504128 1.482055 1.635474 1.668290 1.625196 1.636330 1.743984 1.620527 1.804026 1.640095 1.489651 1.566507 1.533896 1.495769 1.242659 1.178473 1.260768 1.438848 1.556478 1.465088 1.771853 1.352942 1.382997 1.344648 1.287004 1.331542 1.490525 1.329040 1.476480 1.741859 1.630158 1.292674 1.148317 1.346036 1.402285 1.428287 1.422193 2.394277 1.724677 1.372074 2.364529 1.179835 1.254689 1.286362 1.736825 2.101204 1.572231 1.578336 1.544551 1.465359 2.047182 2.036818 1.571152 1.234283 1.491971 1.477346 1.396843 1.387228 1.369083 1.457151 1.464700 1.446538 1.434856 1.288884 1.392663 1.300640 1.434065 1.314942 1.299737 1.548354 1.429223 1.341801 1.238953 1.403639 1.407469 1.165146 1.224222 1.278557 1.325749 1.445987 1.369127 1.586996 1.526969 1.586609 1.432269 1.285990 1.429145 1.531368 1.661317 1.839896 1.738859 1.845996 1.602723 1.693749 1.797289 1.566030 1.718373 1.865286 1.823258 2.074679 1.921521 1.718462 1.903147 1.777019 1.805328 1.981493 1.844788 2.037528 2.014955 2.152340 1.973106 2.068972 2.532785 2.485850 2.071474 2.288053 1.879706 2.129371 2.252935 2.010993 2.055593 2.170515 2.548431 2.122849 2.045589 2.218091 2.213412 3.426306 3.348108 2.376193 2.085368 2.348872 2.540858 2.302916 2.399123 2.254493 2.546263 2.752709 2.442504 2.456150 2.662702 2.650310 2.569245 2.631949 2.798442 2.761198 2.975766 2.830628 2.882482 2.935395 2.931443 2.892442 2.940891 2.943760 2.719947 3.153030 2.880323 2.976187 2.952190 2.914684 2.724734 2.613329 2.756322 2.830819 2.811504 2.686328 2.711251 2.910307 2.954451 2.951742 2.879613 2.838120 3.074171 3.009853 3.009110 4.647547 5.202227 13.842782 13.875490 13.872882 29.787919 57.411939 57.405072 57.403707 57.411556 57.408771 57.405062 57.404584 57.398732 57.396384 57.400320 57.392614 57.393068 57.393756 57.398077 57.382380 57.392874 105.854416 105.841593 495.308861 1.160590626720D+03 PT4121.399S 2017-11-20T16:59:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.234140 -0.420247 -0.200761 -0.330771 0.396414 0.625425 -0.599128 0.390783 -0.438105 -0.953170 -0.382515 -0.391094 -0.424728 -0.272187 -0.266782 0.170810 -0.238853 -0.272873 -0.238578 0.263588 0.262140 0.240058 0.284229 0.287712 0.232526 0.242538 0.241709 0.250826 0.231087 0.232580 0.230203 0.235067 0.377957 0.00000 -9.93406 -9.92804 -9.92785 -9.92509 -9.92266 -9.92237 -9.91053 -9.91049 -9.90959 -9.90940 -9.90929 -9.90908 -9.90880 -9.90737 -7.68534 -5.70888 -5.70363 -5.69446 -1.02457 -0.94452 -0.80435 -0.78136 -0.74615 -0.73012 -0.69505 -0.68644 -0.67783 -0.65620 -0.61537 -0.59627 -0.56742 -0.54728 -0.54027 -0.52013 -0.51255 -0.46797 -0.45985 -0.44589 -0.43736 -0.42662 -0.41887 -0.41110 -0.40635 -0.40193 -0.38881 -0.38086 -0.37777 -0.36822 -0.35776 -0.34617 -0.34228 -0.34030 -0.33271 -0.32697 -0.31947 -0.30290 -0.30022 -0.29835 -0.28399 -0.27928 -0.24721 -0.24203 -0.23248 -0.22453 -0.21637 -0.18378 -0.06214 -0.05147 -0.04785 -0.04096 -0.03131 0.01664 0.02048 0.03151 0.07413 0.08343 0.08562 0.09827 0.10730 0.10949 0.12174 0.12865 0.13329 0.13828 0.13923 0.14405 0.14662 0.15581 0.16248 0.16877 0.17627 0.18221 0.19690 0.20360 0.21168 0.22231 0.22780 0.23438 0.23920 0.25335 0.25534 0.25942 0.26840 0.27578 0.28802 0.29496 0.30033 0.30701 0.30911 0.32162 0.32587 0.33589 0.34768 0.35248 0.35917 0.36061 0.36664 0.37109 0.37475 0.37549 0.38424 0.38991 0.39752 0.39892 0.40276 0.40886 0.41476 0.41802 0.42875 0.43384 0.44141 0.44746 0.46403 0.46777 0.48213 0.48826 0.49337 0.50753 0.51339 0.51968 0.53714 0.54119 0.55010 0.58208 0.58849 0.59789 0.60253 0.60823 0.62021 0.62213 0.64492 0.65247 0.66343 0.67780 0.68479 0.70471 0.70959 0.72472 0.74087 0.75922 0.78529 0.80975 0.82417 0.82689 0.85392 0.87232 0.88210 0.90547 0.91962 0.93523 0.94906 0.95483 0.95738 0.97869 0.99508 1.00023 1.01154 1.02197 1.05660 1.07849 1.08752 1.12640 1.13701 1.14486 1.16304 1.18427 1.21511 1.22667 1.27031 1.29260 1.31028 1.32895 1.39584 1.44620 1.48528 1.49586 1.59287 1.70739 5.14928 5.17125 5.27920 7.49962 22.27480 22.38190 22.42447 22.53705 22.55679 22.57036 22.57995 22.61264 22.63035 22.66096 22.67131 22.69929 22.70773 22.73056 22.77953 22.80906 41.44614 41.53176 191.75767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97835 1.00714 1.07834 0.86084 1.79109 1.80482 1.79880 0.21224 0.21011 0.21113 0.60349 0.77938 0.70007 0.41791 0.76130 0.64538 1.13238 0.85935 0.95581 0.89001 1.05514 1.17907 1.20670 0.27153 0.42218 0.44419 1.13254 0.85915 0.97783 0.85266 1.23297 1.09777 1.04385 0.40577 0.37403 0.25217 1.17423 0.81397 0.71220 0.71207 0.86257 0.85377 0.93879 0.02347 0.01454 0.22168 1.17440 0.81377 0.75198 0.44597 0.79644 0.88892 0.89079 0.10826 -0.11975 -0.12359 1.17439 0.81382 0.75060 0.39950 0.87577 0.84772 0.85571 -0.10514 -0.07181 -0.11993 1.17420 0.81414 0.72196 0.69767 0.86906 0.90035 0.93013 0.13874 0.15261 0.19577 1.17438 0.81390 0.75513 0.39033 0.80430 0.91264 0.87328 0.15349 -0.18726 -0.08845 1.17444 0.81383 0.73627 0.74103 0.90949 0.84028 0.81419 0.10742 0.14762 0.13119 1.17432 0.81408 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0.14711 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 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.171239 -0.416364 -0.228735 -0.327284 0.372808 0.579349 -0.594637 0.398263 -0.415748 -0.910929 -0.380333 -0.373411 -0.415340 -0.251217 -0.252733 0.183050 -0.237642 -0.261418 -0.236411 0.283021 0.270238 0.243027 0.292172 0.275886 0.223378 0.229726 0.235427 0.249438 0.226678 0.229872 0.227379 0.230851 0.380402 0.00000 -3.60480880e-01 3.04217819e-01 -8.07982307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9163 0.7732 -2.0537 2.3780 -110.7668 -107.4515 -120.0082 0.3253 -0.4962 -3.0068 1.9754 5.2907 -7.2660 0.3253 -0.4962 -3.0068 -20.4152 14.6791 -75.8792 -47.6284 23.6206 -45.8024 -17.5053 -0.0835 -8.8400 -11.7896 -2930.4271 -2116.7785 -1274.5814 -110.4327 -98.0970 85.2297 76.4239 -7.3490 7.8223 -786.7829 -764.8310 -565.2375 28.9806 -48.1532 99.3365 0 -1165.5389216 9.191E-9 3.705E-5 1.4686386,3.9334825,-5.4021211,0.2418618,-0.3688913,-2.2354805 C01 [X(C16H14O2S1)] -0.3604809 0.3042178 -0.8079823 @ 0.000083523 0.000004153 -0.000006331 0.000049526 -0.000079965 0.000073252 0.000026139 0.000014273 -0.000074939 0.000019568 -0.000003807 -0.000037610 0.000000279 -0.000002785 -0.000010927 -0.000044748 -0.000072466 0.000081193 -0.000062667 0.000024079 0.000057699 0.000049716 0.000011681 0.000052290 0.000029328 0.000086772 -0.000079579 -0.000183970 -0.000048450 -0.000069420 0.000002965 -0.000011251 -0.000007870 0.000023450 0.000034646 -0.000030162 -0.000010707 -0.000007300 -0.000018476 -0.000011577 -0.000055543 0.000064480 0.000003281 -0.000000138 -0.000001836 -0.000052621 0.000052915 0.000010760 0.000011520 0.000011172 0.000002235 -0.000026786 -0.000013212 0.000032848 -0.000001080 0.000001199 -0.000000112 0.000001270 0.000008088 0.000013934 0.000003890 0.000008638 -0.000022461 0.000020664 0.000001248 -0.000015508 0.000010941 0.000004583 0.000012353 0.000008548 0.000010262 0.000014868 0.000006592 -0.000009141 -0.000001230 0.000008414 -0.000002270 0.000001391 -0.000003955 0.000004858 -0.000011011 -0.000001857 0.000011863 -0.000004205 0.000006356 0.000000381 -0.000000766 0.000004334 0.000004587 -0.000006928 0.000009565 -0.000003422 0.000009376 -0.000001341 0.000011620 0.000005314 0.000021442 0.000002733 -0.000032622 256.23499999999984 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210783 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23499999999984 0 1 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25855.inp" -scrdir="/scratch/" chk=000210783-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 000210783 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000187 0.000061 0.015577 0.005383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.016069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.3151386922 226 524 226 71 71 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 33 33 33 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 0 256.23499999999984 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.803294 0.000000 5.247188 2.320597 0.000000 3.256660 3.714158 2.922376 0.000000 3.507350 4.160361 3.399582 1.538417 0.000000 2.906928 4.969344 4.389081 1.534823 2.465414 0.000000 4.724840 2.409594 2.478228 1.541883 2.585932 2.580481 0.000000 2.926166 5.317171 4.063985 2.548996 1.427147 3.211020 3.841896 0.000000 1.843193 6.226306 5.259000 2.559820 3.131311 1.424838 3.876526 3.260235 0.000000 1.934962 5.922143 4.194189 2.924373 2.541076 3.432837 4.324069 1.504632 3.055508 0.000000 4.812994 4.110708 4.054781 2.586665 1.414716 3.341005 3.036239 2.448436 4.187277 3.829710 0.000000 4.187749 5.247180 5.246084 2.583425 3.447840 1.417228 2.969611 4.411983 2.437647 4.822449 3.866655 0.000000 3.966665 6.214438 5.130322 3.851448 2.457680 4.409622 5.015614 1.416305 4.366763 2.532647 2.812567 5.458880 0.000000 2.749740 7.430019 6.628255 3.865971 4.382929 2.465817 5.031677 4.475607 1.417127 4.282522 5.244791 2.809433 5.383435 0.000000 5.513416 5.215801 5.114883 3.882798 2.461459 4.517604 4.432650 2.835182 5.108355 4.338615 1.412675 5.044622 2.439873 6.053132 0.000000 5.455390 1.402164 1.250104 2.526382 3.147013 3.904424 1.517708 4.195821 5.035334 4.614442 3.529604 4.476852 5.265051 6.316564 4.747483 0.000000 5.164931 6.178581 5.584956 4.380581 2.847230 4.956981 5.261786 2.460675 5.182876 3.834929 2.445773 5.735504 1.412094 6.112017 1.412455 5.500879 0.000000 4.665106 6.627996 6.614747 3.885727 4.625390 2.470399 4.370256 5.384920 2.830675 5.687468 5.006705 1.411841 6.317378 2.441846 6.016772 5.878314 6.605068 0.000000 4.091169 7.604738 7.210484 4.387446 5.007094 2.853867 5.233131 5.410735 2.455407 5.464946 5.601746 2.441132 6.284553 1.411006 6.467694 6.672771 6.772833 1.412654 0.000000 2.837740 4.011715 2.580620 1.106390 2.158933 2.143894 2.130289 2.656742 2.713448 2.468668 3.428038 3.371998 4.060426 4.096336 4.603092 2.643526 4.858186 4.559444 4.847330 0.000000 4.964523 2.872825 2.979357 2.174959 3.524353 2.759423 1.108522 4.682030 4.009034 4.915171 4.079148 2.922352 5.947122 5.023716 5.488396 2.127080 6.289930 4.201068 5.102284 2.498723 0.000000 5.441478 2.448706 3.291954 2.229609 2.868369 2.957748 1.101899 4.272562 4.355485 5.034937 2.800354 2.920226 5.256278 5.358800 4.157331 2.140301 5.219717 4.276839 5.332590 3.087944 1.769389 0.000000 2.472800 5.406006 3.417531 2.877288 2.833299 3.699556 4.041980 2.171583 3.553525 1.101935 4.161629 5.097648 3.290690 4.875799 4.836745 4.058959 4.491963 6.096818 6.003762 2.095056 4.555093 4.909667 0.000000 2.424039 6.881585 5.062977 4.017592 3.459301 4.441571 5.406291 2.161653 3.859889 1.101691 4.607956 5.811364 2.621874 4.912438 4.840339 5.599525 4.030551 6.566634 6.185768 3.547309 6.011437 6.092982 1.793800 0.000000 5.515623 3.591687 4.134728 2.809561 2.180882 3.502059 2.723029 3.446070 4.610001 4.718038 1.095384 3.668732 3.907704 5.586109 2.165187 3.312694 3.430328 4.851099 5.696916 3.785531 3.711587 2.120394 4.927840 5.585664 0.000000 5.076959 4.597321 5.055006 2.791286 3.653507 2.174812 2.596281 4.854705 3.432652 5.434626 3.786193 1.095112 5.866248 3.904425 5.033573 4.086103 5.951153 2.165676 3.427771 3.693306 2.529833 2.231125 5.590097 6.472687 3.288507 0.000000 4.132905 7.166763 5.868298 4.718854 3.447970 5.188892 5.969181 2.173605 4.889944 2.730866 3.909098 6.311736 1.096540 5.813177 3.434376 6.159401 2.176793 7.066691 6.848053 4.752506 6.849850 6.293714 3.543382 2.353467 5.004226 6.818740 0.000000 2.811803 8.379592 7.386321 4.732641 5.120408 3.452902 5.999988 4.937418 2.174851 4.537785 6.042870 3.904683 5.720348 1.095441 6.711945 7.202229 6.566239 3.436477 2.177967 4.809838 6.004197 6.388927 5.206139 4.951075 6.500444 4.999610 5.956154 0.000000 6.568828 5.568528 5.841578 4.760687 3.450019 5.347706 5.077932 3.930853 6.031430 5.434094 2.177148 5.660616 3.435498 6.883248 1.095698 5.355213 2.179554 6.578879 7.141282 5.560418 6.126148 4.599657 5.907703 5.915859 2.487408 5.503480 4.343392 7.574552 0.000000 6.041485 7.109522 6.562851 5.475376 3.942634 6.000007 6.331984 3.451120 6.142238 4.709582 3.441103 6.730416 2.178723 6.973996 2.181673 6.513274 1.095409 7.516399 7.627490 5.933072 7.371103 6.236790 5.399407 4.710067 4.335862 6.945134 2.507959 7.342080 2.516781 0.000000 5.759601 7.078612 7.361016 4.759834 5.489050 3.457534 4.989978 6.353755 3.925954 6.747372 5.676505 2.177562 7.227884 3.437523 6.660013 6.505054 7.373738 1.095311 2.181483 5.498549 4.741970 4.716991 7.136409 7.637154 5.352144 2.490729 8.018040 4.346374 7.084354 8.247405 0.000000 4.918131 8.655822 8.299492 5.482619 6.055875 3.949240 6.300246 6.390622 3.444677 6.408840 6.593005 3.438752 7.173872 2.173346 7.373591 7.753302 7.637741 2.183802 1.095405 5.921374 6.120728 6.352973 6.992797 7.044485 6.674906 4.337296 7.668929 2.504291 7.995268 8.424393 2.522999 0.000000 7.372407 0.996290 2.394722 4.450100 4.785815 5.803263 3.276847 5.794728 6.986898 6.329929 4.758889 6.188671 6.620912 8.247668 5.728731 1.969083 6.598200 7.579562 8.507695 4.581373 3.709523 3.423818 5.706201 7.212994 4.346899 5.579448 7.508378 9.155678 6.060620 7.471164 8.059361 9.571092 0.000000 C16H14O2S 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 0 256.23499999999984 AuxInfo=1/0/N:17,15,18,19,13,11,12,14,7,10,8,5,6,4,9,16,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,18.1/rA:33SOO1CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s8;s5;s6;s8;s9;s11;s2s3s7;s13s15;s12;s14s18;s4;s7;s7;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4140410 0.3007102 0.2460172 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= 10731 NPrTT= 54396 LenC2= 9796 LenP2D= 31978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.41D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.18990805435 -1165.17846135095 0.011446703401 -1165.41918342412 -0.240722073169 -1165.14724180684 0.271941617281 -1165.50777580374 -0.360533996901 -1165.53596991077 -0.028194107033 -1165.53869209164 -0.002722180870 -1165.53880652727 -0.000114435629 -1165.53881408662 -0.000007559344 -1165.53881618693 -0.000002100315 -1165.53895332027 -0.000137133341 -1165.53895377982 -0.000000459549 -1165.53895366441 0.000000115416 -1165.53895399216 -0.000000327756 -1165.53895400685 -0.000000014688 -1165.53895400751 -0.000000000663 -1165.53895400772 -0.000000000206 -1165.53895400773 -0.000000000005 -1165.53895400775 -0.000000000020 -1165.53895401 19 1.160590484138e+03 -5.731977966442e+03 1.906533389604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857987. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.61D+02 8.03D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.84D+01 1.79D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.04D-01 6.27D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.88D-04 1.18D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 6.69D-08 2.23D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.02D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.63D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.787 -16.497 191.787 -10.800 -26.043 165.797 351.678 -15.091 373.081 -37.096 -95.209 357.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2761.700S 2017-11-20T17:11:07.000+01:00 -88.08455 -18.81894 -18.77519 -10.04710 -9.93937 -9.93406 -9.92805 -9.92785 -9.92507 -9.92267 -9.92238 -9.91054 -9.91050 -9.90958 -9.90941 -9.90928 -9.90909 -9.90879 -9.90736 -7.68533 -5.70887 -5.70362 -5.69445 -1.02457 -0.94452 -0.80435 -0.78137 -0.74615 -0.73012 -0.69504 -0.68644 -0.67783 -0.65620 -0.61537 -0.59627 -0.56743 -0.54728 -0.54027 -0.52013 -0.51255 -0.46798 -0.45987 -0.44589 -0.43736 -0.42662 -0.41887 -0.41110 -0.40635 -0.40193 -0.38881 -0.38086 -0.37777 -0.36822 -0.35776 -0.34617 -0.34228 -0.34029 -0.33270 -0.32697 -0.31947 -0.30291 -0.30021 -0.29835 -0.28399 -0.27928 -0.24721 -0.24203 -0.23248 -0.22453 -0.21637 -0.18377 -0.06214 -0.05147 -0.04786 -0.04095 -0.03131 0.01664 0.02048 0.03152 0.07413 0.08342 0.08562 0.09826 0.10730 0.10949 0.12174 0.12865 0.13329 0.13828 0.13923 0.14405 0.14662 0.15580 0.16249 0.16878 0.17627 0.18220 0.19690 0.20359 0.21170 0.22232 0.22778 0.23440 0.23917 0.25335 0.25539 0.25941 0.26839 0.27578 0.28801 0.29498 0.30032 0.30702 0.30912 0.32160 0.32585 0.33589 0.34768 0.35247 0.35916 0.36060 0.36663 0.37109 0.37474 0.37548 0.38425 0.38992 0.39749 0.39890 0.40275 0.40878 0.41478 0.41802 0.42876 0.43385 0.44141 0.44743 0.46403 0.46777 0.48213 0.48828 0.49336 0.50750 0.51337 0.51968 0.53718 0.54118 0.55008 0.58209 0.58845 0.59788 0.60252 0.60823 0.62021 0.62212 0.64491 0.65243 0.66345 0.67782 0.68477 0.70472 0.70963 0.72474 0.74087 0.75925 0.78528 0.80977 0.82417 0.82691 0.85391 0.87231 0.88209 0.90549 0.91964 0.93523 0.94907 0.95482 0.95741 0.97871 0.99507 1.00022 1.01152 1.02198 1.05664 1.07852 1.08752 1.12641 1.13702 1.14487 1.16305 1.18431 1.21511 1.22670 1.27032 1.29259 1.31029 1.32895 1.39585 1.44622 1.48526 1.49585 1.59289 1.70739 5.14928 5.17126 5.27921 7.49964 22.27480 22.38190 22.42447 22.53705 22.55680 22.57036 22.57995 22.61263 22.63036 22.66096 22.67130 22.69929 22.70773 22.73056 22.77953 22.80906 41.44614 41.53176 191.75768 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 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.171295 -0.416363 -0.228738 -0.327328 0.372699 0.579097 -0.594759 0.398282 -0.415573 -0.910878 -0.380428 -0.373496 -0.415327 -0.251095 -0.252652 0.183098 -0.237655 -0.261423 -0.236468 0.283039 0.270245 0.243077 0.292162 0.275879 0.223481 0.229744 0.235440 0.249416 0.226679 0.229898 0.227390 0.230872 0.380392 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 19 S O O C C C C C C C C C C C C C C C C 0.171295 -0.035971 -0.228738 -0.044289 0.372699 0.579097 -0.081437 0.398282 -0.415573 -0.342837 -0.156947 -0.143752 -0.179887 -0.001679 -0.025973 0.183098 -0.007757 -0.034033 -0.005596 0.00000 -4.50904460e-01 -2.34674970e-01 7.85690130e-01 2.02787143e+02 -1.64966957e+01 1.91786992e+02 -1.07996240e+01 -2.60432592e+01 1.65797226e+02 -3.7302 0.0005 0.0012 0.0015 6.1817 7.3396 34.7423 44.7775 54.7260 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 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 34.7167 44.7703 54.6993 71.0827 74.0771 129.4964 144.2651 192.1107 212.0267 235.9233 284.1143 298.4829 307.9615 357.6027 392.4205 415.5709 433.8069 447.1604 485.1811 504.7222 521.1706 555.1539 570.2201 589.9758 605.6266 628.0211 628.8327 662.7575 677.0527 718.5689 741.2334 752.2031 764.4155 773.3814 826.9472 830.4378 866.1708 875.9715 891.5527 909.5689 942.3787 951.3764 966.9872 981.7282 988.1826 1024.3928 1036.2017 1048.7838 1053.4151 1065.1918 1100.2722 1131.7296 1149.4156 1171.3914 1176.3171 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