Gaussian 09 GINC-KIMIK2019 CBGUSER 000290020 EM64L-G09RevD.01 12-Apr-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 290.2959999999998 0 1 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19516.inp" -scrdir="/scratch/" chk=000290020.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 000290020 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 32 32 16 16 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R36 R37 R38 1 1 1 2 2 2 2 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 5 7 8 3 4 5 6 9 10 14 21 22 15 16 12 23 13 24 12 13 17 25 26 27 28 29 18 30 19 31 32 33 34 20 35 20 36 37 1.6164 1.8189 1.7811 1.4727 1.4524 1.6632 1.7297 1.3974 1.3982 1.5112 1.1041 1.1228 1.3934 1.3975 1.3966 1.0947 1.3954 1.0967 1.4049 1.4059 1.4933 1.0874 1.0873 1.0988 1.0975 1.1013 1.4008 1.0959 1.398 1.0904 1.0983 1.0984 1.1014 1.3977 1.089 1.4006 1.0886 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 5 1 2 2 9 1 1 1 14 14 21 1 1 15 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 7 7 7 27 27 28 8 8 18 8 8 19 11 11 11 32 32 33 15 15 20 16 16 20 18 18 19 1 1 1 2 2 2 2 2 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 7 8 8 4 5 6 5 6 6 2 9 10 10 14 21 22 21 22 22 15 16 16 12 23 23 13 24 24 13 17 17 11 25 25 11 26 26 27 28 29 28 29 29 18 30 30 19 31 31 32 33 34 33 34 34 20 35 35 20 36 36 19 37 37 107.7328 102.9433 100.6753 116.5917 106.0583 109.4234 111.1145 109.4297 103.3737 126.3253 120.2678 119.7309 120.0009 108.8863 112.3866 107.694 111.8977 111.4588 104.4068 122.1998 116.5044 121.256 120.1463 120.1731 119.68 120.2067 119.8459 119.946 119.6339 120.1867 120.1738 120.0277 119.8253 120.1463 119.9843 119.8914 120.1237 112.4816 112.6075 110.3804 108.1763 106.2159 106.6116 119.2513 120.4822 120.2607 119.2226 121.125 119.6512 112.5083 112.4692 110.4898 107.0317 107.0182 107.0027 120.0396 119.7946 120.1655 120.0349 119.9769 119.9874 120.1886 119.9838 119.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 8 8 8 5 5 7 7 3 4 6 3 3 4 4 5 5 2 2 10 10 2 2 9 9 1 1 1 21 21 21 22 22 22 1 1 16 16 1 1 15 15 6 6 23 23 6 6 24 24 13 13 17 17 12 12 17 17 12 12 12 13 13 13 8 8 30 30 8 8 31 31 15 15 35 35 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 7 7 7 7 7 7 8 8 8 8 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 2 14 21 22 14 21 22 15 16 15 16 1 1 1 9 10 9 10 9 10 12 23 12 23 13 24 13 24 27 28 29 27 28 29 27 28 29 18 30 18 30 19 31 19 31 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 32 33 34 32 33 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -62.5235 -168.3691 170.3453 -65.0985 49.3486 -82.2223 42.3339 156.781 18.26 -159.471 -92.9229 89.346 43.9013 -83.7231 158.9969 -174.4431 5.3363 -45.5635 134.216 72.8934 -107.3272 179.8993 0.204 0.1205 -179.5748 -179.8153 -0.2442 -0.0353 179.5359 -54.889 67.6603 -173.3234 -179.7325 -57.1832 61.8331 63.7722 -173.6785 -54.6622 -178.4337 0.6934 -0.8089 178.3181 178.7573 -0.8422 1.0032 -178.5963 -0.0849 -179.796 179.6119 -0.0991 -0.0849 179.6467 -179.6557 0.076 -0.0351 179.675 -179.1815 0.5286 0.1198 -179.6112 179.2664 -0.4646 -151.3093 -30.3465 89.1492 29.5489 150.5117 -89.9926 0.1336 179.9221 -178.9955 0.7931 -0.5217 179.8227 179.0838 -0.5718 0.3325 -179.9445 -179.4553 0.2677 -0.1358 -179.8593 179.5197 -0.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11247 LenP2D= 34223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.47D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00314 0.00570 0.00650 0.00842 0.01432 0.01551 0.01723 0.01818 0.02035 0.02073 0.02084 0.02091 0.02097 0.02101 0.02105 0.02110 0.02112 0.02123 0.02126 0.02131 0.02137 0.02164 0.02185 0.02330 0.03942 0.04383 0.05476 0.05919 0.07146 0.07299 0.08907 0.09523 0.11044 0.12428 0.12739 0.13358 0.14934 0.15337 0.15899 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16013 0.16022 0.16032 0.16102 0.16175 0.16533 0.18752 0.18984 0.19209 0.22000 0.22008 0.22069 0.22247 0.22943 0.23425 0.24016 0.24597 0.24977 0.24991 0.25524 0.28759 0.30497 0.31273 0.31908 0.33090 0.33326 0.33513 0.33540 0.33753 0.33849 0.33862 0.33976 0.34050 0.34176 0.34267 0.34403 0.34782 0.34875 0.34951 0.35041 0.35121 0.35218 0.41521 0.41778 0.41779 0.42051 0.43996 0.45083 0.45499 0.45757 0.45908 0.46034 0.46149 0.46529 0.51862 0.54921 0.87205 RFO step: Lambda=-3.01713985D-07. 1 2 3 0.00225077 0.00000215 0.00000000 0.00000109 0.00000036 0.00000036 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 R36 R37 R38 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 D79 D80 D81 D82 D83 D84 3.47832 3.68140 3.52970 3.11802 3.08867 3.50909 3.55912 2.65157 2.65216 2.88586 2.08213 2.08641 2.65955 2.66352 2.66937 2.06902 2.66890 2.06835 2.68337 2.68461 2.86922 2.07169 2.07180 2.08697 2.08692 2.09040 2.67110 2.07026 2.67394 2.06989 2.08628 2.08627 2.09260 2.67433 2.06942 2.67242 2.06921 2.06996 1.76442 1.69366 1.76294 2.05314 1.90307 1.90515 2.01135 1.87548 1.67496 1.84187 2.05890 2.07301 2.15064 1.96405 1.81140 1.74716 1.99509 1.99718 1.92484 2.07939 2.06138 2.14225 2.05749 2.09334 2.13218 2.05751 2.09912 2.12635 2.07249 2.10546 2.10485 2.11421 2.08345 2.08552 2.11400 2.08428 2.08490 1.95119 1.95849 1.89875 1.90319 1.87363 1.87511 2.06206 2.08146 2.13929 2.06536 2.11402 2.10361 1.94800 1.94786 1.93329 1.88731 1.87208 1.87182 2.10129 2.08490 2.09697 2.09631 2.08659 2.10023 2.09895 2.09286 2.09131 -1.59180 2.89848 -3.03037 -0.86433 1.12489 -1.29343 0.87260 2.86183 0.17050 -2.95233 -1.62369 1.53667 0.95387 -1.39962 2.92000 -2.58678 0.51774 -0.34212 2.76240 1.73200 -1.44666 3.11102 -0.01100 0.00828 -3.11375 -3.10931 0.01098 -0.00687 3.11343 -1.01244 1.13223 -3.07857 -3.07308 -0.92841 1.14398 0.96669 3.11136 -1.09943 -3.13805 -0.02544 -0.01613 3.09648 3.13970 0.01899 0.01758 -3.10312 -0.00400 3.13946 3.11756 -0.02217 0.00114 3.14089 -3.11880 0.02095 -0.00129 3.13844 -3.11339 0.02633 0.00276 -3.13700 3.11488 -0.02488 -2.64671 -0.53260 1.55172 0.52491 2.63902 -1.55984 0.00323 3.13674 -3.10836 0.02515 -0.00610 -3.13686 3.11474 -0.01602 0.00760 3.13721 -3.12586 0.00376 -0.00611 -3.13574 3.12456 -0.00506 -0.00001 0.00019 -0.00006 0.00009 -0.00021 -0.00013 -0.00003 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00008 0.00003 0.00001 -0.00004 0.00006 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00127 -0.00021 0.00004 -0.00035 -0.00041 -0.00016 0.00010 0.00008 0.00005 -0.00005 -0.00010 0.00008 0.00012 0.00004 0.00000 0.00003 0.00002 0.00009 0.00004 0.00008 0.00002 0.00002 0.00006 0.00003 0.00003 0.00004 0.00000 0.00005 0.00004 0.00003 0.00003 0.00004 0.00010 0.00002 0.00007 0.00002 0.00003 -0.00035 0.00029 0.00000 0.00013 -0.00012 -0.00034 0.00000 0.00003 0.00031 0.00016 0.00020 -0.00010 -0.00010 0.00001 -0.00039 -0.00034 0.00019 0.00023 0.00017 0.00003 0.00013 -0.00016 0.00005 0.00009 -0.00014 0.00007 -0.00020 0.00012 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 -0.00001 0.00016 0.00002 -0.00012 -0.00001 0.00011 0.00002 -0.00013 0.00009 -0.00004 -0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00031 -0.00032 -0.00002 -0.00005 -0.00010 0.00020 0.00018 0.00013 -0.00054 -0.00056 -0.00025 -0.00027 0.00209 0.00203 0.00182 -0.00237 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0.00080 0.00069 0.00067 0.00069 -0.00012 -0.00016 -0.00008 -0.00012 -0.00010 -0.00007 0.00002 0.00005 0.00001 -0.00004 0.00005 0.00001 0.00010 0.00015 0.00008 0.00012 -0.00030 0.00196 -0.00033 0.00026 -0.00044 -0.00101 -0.00019 0.00009 0.00008 -0.00016 0.00000 -0.00003 0.00007 0.00009 0.00001 0.00000 0.00000 0.00002 0.00004 0.00003 0.00006 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00005 0.00001 0.00006 0.00002 0.00001 -0.00021 0.00013 -0.00007 0.00002 0.00018 -0.00037 -0.00008 0.00026 -0.00003 0.00051 0.00028 -0.00011 -0.00017 0.00007 -0.00075 -0.00038 0.00032 0.00043 0.00010 0.00006 0.00009 -0.00015 0.00009 0.00004 -0.00012 0.00011 -0.00026 0.00016 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00005 -0.00004 0.00000 0.00001 -0.00008 0.00006 0.00011 -0.00004 -0.00008 0.00007 -0.00002 -0.00005 -0.00005 -0.00001 0.00007 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00051 0.00059 -0.00023 -0.00030 -0.00055 -0.00017 -0.00023 -0.00048 -0.00074 -0.00085 -0.00054 -0.00065 0.00200 0.00188 0.00163 -0.00268 -0.00261 -0.00274 -0.00266 -0.00277 -0.00269 0.00014 -0.00026 0.00006 -0.00034 -0.00009 0.00015 0.00000 0.00024 0.00038 0.00040 0.00045 0.00108 0.00110 0.00115 0.00022 0.00025 0.00029 0.00008 0.00006 0.00019 0.00017 0.00002 -0.00016 -0.00010 -0.00028 -0.00011 -0.00009 0.00030 0.00032 -0.00001 0.00004 -0.00025 -0.00020 0.00009 0.00008 -0.00002 -0.00004 -0.00003 -0.00008 0.00008 0.00003 0.00111 0.00109 0.00112 0.00099 0.00098 0.00101 -0.00014 -0.00011 -0.00012 -0.00009 -0.00005 -0.00004 0.00013 0.00014 0.00000 -0.00001 -0.00003 -0.00004 0.00010 0.00010 0.00008 0.00009 3.47802 3.68336 3.52936 3.11828 3.08823 3.50808 3.55892 2.65166 2.65224 2.88570 2.08213 2.08638 2.65962 2.66361 2.66937 2.06902 2.66889 2.06837 2.68342 2.68464 2.86929 2.07171 2.07181 2.08700 2.08693 2.09044 2.67111 2.07027 2.67394 2.06992 2.08629 2.08628 2.09263 2.67438 2.06943 2.67248 2.06923 2.06998 1.76421 1.69379 1.76286 2.05316 1.90325 1.90478 2.01127 1.87573 1.67493 1.84238 2.05918 2.07290 2.15047 1.96412 1.81065 1.74678 1.99541 1.99761 1.92494 2.07945 2.06147 2.14210 2.05757 2.09338 2.13206 2.05761 2.09887 2.12651 2.07245 2.10551 2.10485 2.11422 2.08349 2.08547 2.11401 2.08429 2.08488 1.95124 1.95845 1.89875 1.90320 1.87355 1.87517 2.06217 2.08142 2.13921 2.06544 2.11400 2.10356 1.94795 1.94785 1.93337 1.88733 1.87206 1.87181 2.10128 2.08489 2.09698 2.09634 2.08655 2.10024 2.09890 2.09289 2.09134 -1.59129 2.89907 -3.03060 -0.86463 1.12435 -1.29360 0.87237 2.86135 0.16976 -2.95318 -1.62422 1.53602 0.95587 -1.39774 2.92163 -2.58946 0.51513 -0.34485 2.75974 1.72924 -1.44936 3.11116 -0.01126 0.00834 -3.11409 -3.10941 0.01113 -0.00687 3.11367 -1.01206 1.13263 -3.07812 -3.07201 -0.92731 1.14512 0.96691 3.11161 -1.09914 -3.13797 -0.02538 -0.01593 3.09665 3.13971 0.01883 0.01749 -3.10340 -0.00411 3.13936 3.11786 -0.02185 0.00113 3.14093 -3.11905 0.02075 -0.00119 3.13852 -3.11341 0.02630 0.00272 -3.13708 3.11496 -0.02484 -2.64561 -0.53151 1.55284 0.52590 2.64000 -1.55883 0.00309 3.13663 -3.10848 0.02506 -0.00615 -3.13689 3.11486 -0.01588 0.00760 3.13720 -3.12589 0.00372 -0.00601 -3.13563 3.12465 -0.00497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000028 0.007603 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.482924e-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 R36 R37 R38 1 1 1 2 2 2 2 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 5 7 8 3 4 5 6 9 10 14 21 22 15 16 12 23 13 24 12 13 17 25 26 27 28 29 18 30 19 31 32 33 34 20 35 20 36 37 1.8406 1.9481 1.8678 1.65 1.6345 1.8569 1.8834 1.4032 1.4035 1.5271 1.1018 1.1041 1.4074 1.4095 1.4126 1.0949 1.4123 1.0945 1.42 1.4206 1.5183 1.0963 1.0963 1.1044 1.1044 1.1062 1.4135 1.0955 1.415 1.0953 1.104 1.104 1.1074 1.4152 1.0951 1.4142 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 7 3 3 3 4 4 5 1 2 2 9 1 1 1 14 14 21 1 1 15 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 7 7 7 27 27 28 8 8 18 8 8 19 11 11 11 32 32 33 15 15 20 16 16 20 18 18 19 1 1 1 2 2 2 2 2 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 7 8 8 4 5 6 5 6 6 2 9 10 10 14 21 22 21 22 22 15 16 16 12 23 23 13 24 24 13 17 17 11 25 25 11 26 26 27 28 29 28 29 29 18 30 30 19 31 31 32 33 34 33 34 34 20 35 35 20 36 36 19 37 37 101.0939 97.0395 101.0088 117.6364 109.0382 109.1572 115.2419 107.457 95.9682 105.5316 117.9664 118.7745 123.2227 112.5316 103.7856 100.105 114.3102 114.43 110.2851 119.1403 118.1084 122.7421 117.8854 119.9396 122.1651 117.8864 120.271 121.8309 118.7452 120.6337 120.5993 121.1352 119.3732 119.4915 121.1235 119.4202 119.4562 111.7949 112.2132 108.7903 109.0448 107.3514 107.4359 118.1471 119.2589 122.572 118.3367 121.1246 120.5278 111.6122 111.6039 110.7696 108.1351 107.2624 107.2472 120.3951 119.456 120.1472 120.11 119.553 120.3341 120.261 119.9122 119.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 5 5 5 8 8 8 5 5 7 7 3 4 6 3 3 4 4 5 5 2 2 10 10 2 2 9 9 1 1 1 21 21 21 22 22 22 1 1 16 16 1 1 15 15 6 6 23 23 6 6 24 24 13 13 17 17 12 12 17 17 12 12 12 13 13 13 8 8 30 30 8 8 31 31 15 15 35 35 16 16 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 7 7 7 7 7 7 8 8 8 8 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 2 14 21 22 14 21 22 15 16 15 16 1 1 1 9 10 9 10 9 10 12 23 12 23 13 24 13 24 27 28 29 27 28 29 27 28 29 18 30 18 30 19 31 19 31 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 32 33 34 32 33 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -91.2034 166.0708 -173.6273 -49.5227 64.4516 -74.1083 49.9963 163.9706 9.7689 -169.1562 -93.0303 88.0445 54.6525 -80.1922 167.3035 -148.2115 29.6643 -19.6019 158.2739 99.2366 -82.8877 178.2484 -0.6305 0.4742 -178.4047 -178.1506 0.6292 -0.3934 178.3864 -58.0086 64.872 -176.3889 -176.0746 -53.194 65.545 55.3873 178.268 -62.993 -179.7968 -1.4576 -0.924 177.4152 179.8913 1.0881 1.0075 -177.7957 -0.2292 179.8775 178.6231 -1.2701 0.0653 179.9599 -178.6942 1.2003 -0.0737 179.8195 -178.3844 1.5088 0.1579 -179.7366 178.4692 -1.4253 -151.6456 -30.5158 88.907 30.0751 151.2049 -89.3723 0.1848 179.7217 -178.0958 1.441 -0.3494 -179.7286 178.4612 -0.9181 0.4352 179.749 -179.0984 0.2153 -0.3501 -179.6644 179.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 290.2959999999998 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926401 0.000000 3.195622 1.472739 0.000000 3.609691 1.452430 2.488677 0.000000 1.616396 1.663165 2.508020 2.572168 0.000000 4.212374 1.729659 2.618186 2.602432 2.662446 0.000000 1.818859 3.551402 3.018367 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0.97479 1.00636 1.15938 0.37908 1.79880 1.79906 1.80073 0.20875 0.20834 0.20722 0.73327 0.73659 0.76057 0.47247 0.45490 0.27407 1.13248 0.85916 0.94698 1.01591 1.22379 1.10119 1.09564 0.48457 0.38022 0.37732 1.13253 0.85907 0.95643 1.01121 1.22948 1.18831 0.99196 0.44856 0.42199 0.29110 1.15963 0.83050 0.83740 0.98130 0.78366 1.01841 1.19079 0.08655 0.44793 0.51953 1.17421 0.81390 0.75142 0.50973 0.85642 0.88553 0.93579 0.02908 0.06394 0.02970 1.17425 0.81413 0.72160 0.74677 0.93225 0.92415 0.83153 0.14763 0.22702 0.12374 1.17433 0.81390 0.75140 0.53264 0.91823 0.86678 0.84734 0.00852 -0.02470 0.21223 1.17438 0.81401 0.75746 0.51539 0.85188 0.83807 0.92836 0.10480 0.03858 0.18107 1.17437 0.81400 0.75460 0.54019 0.85118 0.87221 0.89678 0.08951 0.18055 0.09953 1.17442 0.81402 0.76418 0.36122 0.83813 0.84444 0.89992 0.02659 -0.02306 -0.18214 1.17436 0.81404 0.75255 0.53644 0.85586 0.87073 0.90464 0.14019 0.22345 0.11442 1.17436 0.81404 0.75224 0.53573 0.85927 0.85466 0.91768 0.15896 0.11804 0.19541 1.17418 0.81439 0.72265 0.67856 0.87667 0.91886 0.93740 0.11366 0.18306 0.24244 1.17437 0.81404 0.75632 0.53060 0.97276 0.89096 0.75825 0.20247 -0.08511 0.17954 1.17436 0.81405 0.75543 0.51552 0.90932 0.93137 0.78849 0.00712 0.14682 0.22981 1.17416 0.81431 0.72456 0.72416 0.90499 0.91345 0.93343 0.18167 0.20463 0.24226 1.17439 0.81411 0.75694 0.51922 0.91996 0.92317 0.77567 -0.01941 0.12514 0.23021 1.17439 0.81413 0.75739 0.50923 0.94227 0.90004 0.77811 0.16307 -0.03137 0.21044 1.17441 0.81413 0.75905 0.52208 0.92292 0.92551 0.76621 0.02174 0.11300 0.20504 0.50507 0.21992 0.48793 0.15922 0.51077 0.21716 0.50800 0.21040 0.51863 0.23540 0.51881 0.23538 0.51007 0.25508 0.51426 0.24908 0.50817 0.24913 0.50432 0.19222 0.51601 0.22267 0.51219 0.25931 0.51209 0.25903 0.50805 0.24872 0.51727 0.24005 0.51758 0.23987 0.51759 0.24204 3.5487 -5.2286 -4.0095 7.4838 -96.9703 -134.6688 -138.9575 12.3209 5.6618 -7.8364 26.5619 -11.1366 -15.4253 12.3209 5.6618 -7.8364 -2.0532 -121.0593 -106.4570 32.6233 -66.7211 -33.3418 -22.8022 -34.0871 -49.4289 15.2602 -6778.9173 -2381.2780 -847.7469 37.2447 102.4108 -7.0961 -107.8548 -31.0270 -163.4698 -1501.2244 -1406.4056 -576.2092 -56.6927 -43.5848 59.6290 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 0 0 0 290.2959999999998 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943912 0.000000 3.273828 1.649985 0.000000 3.704113 1.634455 2.809945 0.000000 1.840649 1.856929 2.858236 2.950962 0.000000 4.428957 1.883403 2.882575 2.839998 2.778970 0.000000 1.948116 3.789214 3.326206 4.999799 2.926274 5.006851 0.000000 1.867836 4.434398 5.025349 5.104030 2.778397 5.543337 2.945110 0.000000 5.334876 2.827481 4.093036 3.085078 3.627529 1.403152 6.216000 6.255032 0.000000 5.017611 2.839307 3.197370 4.099527 3.454766 1.403461 5.075330 6.081534 2.469098 0.000000 7.028678 4.686065 5.447989 5.392430 5.246131 2.803156 7.386246 7.808768 2.466971 2.467183 0.000000 6.582843 4.142818 5.232890 4.476142 4.796942 2.412096 7.301591 7.363932 1.412568 2.833762 1.419981 0.000000 6.331408 4.150617 4.573188 5.219896 4.669473 2.412159 6.369200 7.219385 2.833802 1.412319 1.420635 2.444345 0.000000 2.899534 5.148977 4.532118 6.172792 4.319017 6.501779 1.527130 3.505275 7.696788 6.571494 8.908099 8.816107 7.863401 0.000000 2.833663 4.693963 5.526053 5.460522 2.853687 5.341030 3.738038 1.407375 5.906863 5.799835 7.216464 6.827818 6.737416 4.542533 0.000000 2.820664 5.634334 6.084063 6.133266 4.116740 6.893790 3.670536 1.409475 7.589193 7.450054 9.213577 8.733931 8.615246 3.647559 2.472465 0.000000 8.498611 6.203724 6.910397 6.853924 6.702558 4.321235 8.786843 9.174833 3.857006 3.856900 1.518328 2.553200 2.553325 10.302293 8.467627 10.582376 0.000000 4.145352 6.079474 6.936849 6.761739 4.245103 6.605615 4.918400 2.419815 7.048841 7.022190 8.226349 7.852231 7.829766 5.480292 1.413486 2.837214 9.362484 0.000000 4.139748 6.828885 7.388040 7.314590 5.175510 7.907064 4.869833 2.425304 8.500364 8.428541 10.013455 9.546297 9.483958 4.772603 2.843043 1.414990 11.299057 2.453531 0.000000 4.661272 7.016012 7.752415 7.585893 5.226079 7.782782 5.388247 2.793505 8.265051 8.242133 9.574586 9.156304 9.136958 5.575754 2.454573 2.451494 10.748226 1.415196 1.414185 0.000000 2.456035 4.072516 3.808442 5.440666 2.911465 4.919844 1.101813 2.928396 6.117677 4.808635 7.015362 7.059290 5.973345 2.220698 3.325086 3.814235 8.336086 4.421539 4.799262 5.049625 0.000000 2.401855 3.296668 2.437126 4.581630 2.996765 4.514841 1.104081 3.823143 5.811032 4.507760 6.923117 6.889578 5.844094 2.223910 4.542451 4.644709 8.334177 5.819745 5.901344 6.397549 1.810106 0.000000 5.294238 2.921616 4.374812 2.602822 3.739973 2.168193 6.471671 6.184913 1.094876 3.449056 3.469818 2.200178 3.928126 7.882887 5.923714 7.434712 4.751189 7.036989 8.342142 8.168697 6.492874 6.129946 0.000000 4.724346 2.947524 2.777305 4.428466 3.446296 2.171722 4.395969 5.878292 3.451048 1.094525 3.467646 3.927870 2.196179 5.832643 5.739075 7.188483 4.747507 6.993496 8.217747 8.131770 4.134231 3.743760 4.335389 0.000000 7.393953 4.999021 6.190753 5.058541 5.622080 3.408036 8.263510 8.075671 2.171718 3.930055 2.179663 1.096294 3.438604 9.767228 7.480818 9.414867 2.756094 8.411910 10.160166 9.711788 8.030103 7.891611 2.533411 5.024118 0.000000 6.993805 5.011086 5.179790 6.197843 5.428998 3.408508 6.755840 7.841520 3.930145 2.172049 2.179912 3.438307 1.096348 8.195643 7.335036 9.219734 2.755401 8.376042 10.057246 9.680794 6.272096 6.214750 5.024409 2.528326 4.345156 0.000000 3.088103 5.249376 4.542387 6.047083 4.689851 6.808404 2.191834 3.955766 7.965588 7.015726 9.371919 9.174001 8.371162 1.104376 5.169568 3.937573 10.814375 6.145707 5.163062 6.142603 3.135278 2.573173 8.045359 6.310450 10.099014 8.773116 0.000000 3.156417 5.777752 5.403394 6.735794 4.652900 7.089319 2.197017 3.138778 8.201497 7.212069 9.442525 9.309381 8.460186 1.104352 4.172722 2.960509 10.816752 4.876183 3.900151 4.761212 2.564162 3.142668 8.338765 6.544695 10.216947 8.808114 1.798662 0.000000 3.874601 5.799654 4.958281 6.951688 5.080338 7.004887 2.155005 4.470184 8.283661 6.868010 9.256290 9.318721 8.099877 1.106192 5.361395 4.628524 10.592246 6.243212 5.632715 6.359394 2.587669 2.574301 8.581543 6.004294 10.319788 8.293064 1.781004 1.781951 0.000000 2.931471 4.063710 5.021343 4.949895 2.252633 4.413322 3.793596 2.165194 4.950242 4.834683 6.138773 5.791685 5.695336 4.896898 1.095535 3.449738 7.374104 2.205780 3.937589 3.462624 3.274761 4.390125 5.072325 4.876368 6.465151 6.312502 5.550533 4.742702 5.640687 0.000000 2.942677 5.823333 6.080107 6.211124 4.556613 7.293600 3.701960 2.186875 8.046653 7.882155 9.782258 9.274685 9.134316 3.356147 3.462531 1.095338 11.203876 3.932271 2.185524 3.446919 4.124576 4.602163 7.845232 7.551830 9.978967 9.747323 3.361058 2.720167 4.372641 4.345941 0.000000 8.784188 6.702993 7.282932 7.548684 7.022622 4.844338 8.873783 9.369031 4.618464 4.111365 2.181504 3.430470 2.718270 10.361751 8.597516 10.773308 1.104010 9.428124 11.434343 10.824751 8.315797 8.457042 5.585724 4.836262 3.754194 2.511005 10.962155 10.852206 10.561611 7.508145 11.434980 0.000000 8.917104 6.699795 7.601884 7.191699 7.083734 4.844581 9.383315 9.448433 4.113183 4.617364 2.181398 2.720182 3.429350 10.907105 8.646151 10.840428 1.104006 9.437673 11.468971 10.832748 8.914786 9.014016 4.843341 5.581125 2.515115 3.751514 11.421811 11.347665 11.271842 7.558460 11.515302 1.787850 0.000000 9.149870 6.652255 7.226853 7.203757 7.394555 4.812707 9.402706 9.979769 4.342014 4.344677 2.173476 3.075303 3.078691 10.906490 9.367083 11.385110 1.107357 10.328715 12.176982 11.697331 9.031696 8.844798 5.188186 5.188429 3.181281 3.185769 11.353979 11.499221 11.164090 8.281801 11.941562 1.780631 1.780453 0.000000 5.006018 6.578475 7.532549 7.288068 4.769224 6.814904 5.717405 3.414479 7.135553 7.159835 8.083744 7.765363 7.788836 6.392411 2.172449 3.932255 9.087882 1.095089 3.445681 2.181435 5.084458 6.555909 7.180272 7.225251 8.253850 8.294525 7.122083 5.825777 7.081810 2.542084 5.027220 9.096619 9.077188 10.107110 0.000000 4.995417 7.771476 8.255923 8.177646 6.186034 8.939032 5.641256 3.419863 9.534654 9.474645 11.096266 10.608538 10.556060 5.289039 3.937972 2.174760 12.390488 3.446999 1.094981 2.182435 5.658053 6.681859 9.333675 9.230405 11.210550 11.123543 5.566742 4.328305 6.105207 5.032342 2.511510 12.528187 12.557348 13.262360 4.352162 0.000000 5.756639 8.066355 8.832997 8.610386 6.264812 8.747575 6.425449 3.888880 9.164802 9.182556 10.389860 9.984184 10.001540 6.537439 3.444896 3.442423 11.491420 2.179149 2.177282 1.095378 6.033625 7.450853 9.062427 9.097418 10.486150 10.516992 7.118058 5.654371 7.262668 4.371143 4.350858 11.530090 11.514717 12.476460 2.511414 2.511967 0.000000 0.4726745 0.1428135 0.1267457 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11007 LenP2D= 33170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1580.83708996919 -1580.78892923461 0.048160734587 -1581.25781755627 -0.468888321664 -1576.67417914482 4.583638411446 -1581.07648394168 -4.402304796852 -1581.49381503942 -0.417331097742 -1581.56187791065 -0.068062871235 -1581.57161659372 -0.009738683064 -1581.57473553639 -0.003118942675 -1581.57500027263 -0.000264736240 -1581.57501049471 -0.000010222079 -1581.57501424991 -0.000003755199 -1581.57504416755 -0.000029917638 -1581.57504453949 -0.000000371945 -1581.57504446721 0.000000072277 -1581.57504481972 -0.000000352501 -1581.57504483641 -0.000000016695 -1581.57504483757 -0.000000001164 -1581.57504483771 -0.000000000131 -1581.57504483772 -0.000000000014 -1581.57504483762 0.000000000101 -1581.57504484 21 1.577853766125e+03 -7.388555008763e+03 2.395147367517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39615497e+00 -2.05709000e+00 -1.57744374e+00 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 16 16 8 8 7 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 1 1 1 0.032353476 0.041695108 0.035018441 0.032247413 -0.088215037 -0.029883876 0.011266599 0.118586455 -0.118007200 -0.037194109 0.058150290 0.168903970 -0.029020058 -0.078543168 -0.000423830 -0.036411541 -0.037285599 -0.016793312 -0.007083412 0.029906748 -0.044184459 0.010828772 -0.023179978 -0.004083179 0.005743398 -0.002209202 0.016533323 0.007447826 0.013075682 -0.012032405 -0.004203217 -0.005297459 -0.003914335 0.001225956 0.001387981 0.000891791 -0.000586469 0.000013084 0.001888481 0.011985851 0.007956640 -0.006087062 -0.016645944 -0.002202361 -0.003935577 0.006606025 0.007636293 0.003644778 -0.009469670 -0.007303838 -0.003272830 -0.005045683 -0.004294308 -0.003082420 0.008828466 -0.002027178 0.000076385 0.007720401 -0.008630179 -0.001312930 0.000935793 -0.006820649 0.004867393 0.006499050 -0.008900859 0.009277855 0.001288619 0.001357959 0.000219319 0.001580224 0.000112178 0.001883728 -0.001732495 -0.004054288 0.003024385 -0.002304747 0.000239034 -0.004944290 -0.000399116 0.001873005 0.004207895 0.003800589 -0.003371856 -0.000076457 -0.000904834 0.000652438 -0.002766840 -0.000484412 0.003701833 0.002750881 0.000658076 0.003123588 0.002658132 0.000157033 0.000843881 -0.004066597 0.000477977 -0.002913662 0.002859041 -0.004218987 0.000963455 0.000755300 -0.002227634 -0.003087390 -0.001422411 0.004153476 0.000511017 0.001084150 0.002127308 -0.003449658 -0.000255240 0.168903970 0.028647063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1581.68100284632 -1581.68113868181 -0.000135835492 -1581.68108748334 0.000051198467 -1581.68113905157 -0.000051568226 -1581.68114228980 -0.000003238231 -1581.68125272243 -0.000110432637 -1581.68125288924 -0.000000166810 -1581.68125235110 0.000000538144 -1581.68125306348 -0.000000712376 -1581.68125307226 -0.000000008783 -1581.68125307249 -0.000000000227 -1581.68125307297 -0.000000000481 -1581.68125307303 -0.000000000062 -1581.68125307303 -0.000000000002 -1581.68125307 14 1.575566224986e+03 -7.237151090862e+03 2.321416112529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.268108 -88.189669 -18.732691 -18.732114 -14.009240 -9.968607 -9.945126 -9.943290 -9.939694 -9.936506 -9.934304 -9.933714 -9.933086 -9.927747 -9.920311 -9.918395 -9.915417 -9.914184 -9.913461 -9.898944 -7.858948 -7.787720 -5.878350 -5.877496 -5.876265 -5.807639 -5.806759 -5.800317 -0.938545 -0.841597 -0.830277 -0.794671 -0.792283 -0.730481 -0.714402 -0.708946 -0.704690 -0.686395 -0.663538 -0.631128 -0.582252 -0.580789 -0.572300 -0.560146 -0.543482 -0.519777 -0.489172 -0.462564 -0.441692 -0.437041 -0.427390 -0.426531 -0.418613 -0.413444 -0.405509 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15.955094 15.956055 18.407597 18.397253 17.471343 17.474945 17.476574 17.461268 17.463704 17.472783 2.550695 2.801697 1.893410 1.739728 1.539092 1.855842 1.530469 1.621597 1.645614 1.621779 2.015816 1.666263 1.828824 1.437697 1.788408 1.460469 1.678257 1.682837 1.167943 1.549084 1.287756 1.541751 1.256529 1.209296 1.453541 1.566285 1.323276 1.351756 1.495980 1.180274 1.396847 1.157574 1.383373 2.300432 1.043701 1.275199 1.222282 1.394635 1.401924 1.277497 1.262244 1.621302 1.362191 2.052961 1.190616 1.235289 1.166876 1.276962 2.137385 2.057913 2.274364 2.125648 1.983701 1.614493 2.104423 1.473748 2.915463 1.398074 1.961699 2.138321 2.465138 2.734083 2.733998 2.866243 1.651819 1.232871 1.143090 1.763150 1.232347 1.230889 1.291415 1.173966 1.225357 1.166172 1.111769 1.161089 1.299895 1.207124 1.233002 1.192534 1.215595 1.167554 1.210686 1.208194 1.206522 1.039573 0.882197 1.097551 1.187901 1.351474 1.195297 1.421848 1.326532 1.346755 1.155545 1.338917 1.365742 1.260921 1.335167 1.439227 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57.389389 57.401652 57.385799 57.394987 57.384354 57.395705 57.382100 57.383524 80.076824 105.857095 105.853733 495.364219 495.484441 1.575566224986D+03 PT5085.400S 2018-04-12T20:44:31.000+02:00 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 34 35 36 37 S S O O N 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 H H H 0.730329 1.057139 -0.617255 -0.530631 -0.855683 -0.049717 -0.643070 -0.100668 -0.204010 -0.272931 0.482283 -0.386671 -0.380389 -0.661868 -0.194226 -0.272293 -0.817621 -0.219417 -0.217701 -0.224091 0.275010 0.352850 0.272069 0.281592 0.245971 0.245813 0.234845 0.236657 0.242703 0.303466 0.261311 0.228501 0.228883 0.243229 0.242678 0.242542 0.240372 0.00000 -9.96861 -9.94513 -9.94329 -9.93969 -9.93651 -9.93430 -9.93371 -9.93309 -9.92775 -9.92031 -9.91839 -9.91542 -9.91418 -9.91346 -9.89894 -7.85895 -7.78772 -5.87835 -5.87750 -5.87626 -5.80764 -5.80676 -5.80032 -0.93854 -0.84160 -0.83028 -0.79467 -0.79228 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74114 1.22718 0.98033 1.00400 1.10513 0.87971 1.79404 1.79655 1.80106 0.21084 0.21015 0.21011 0.64907 0.68690 0.73646 0.38957 0.44724 0.63706 0.74106 1.22733 0.97828 1.00473 1.14412 0.58757 1.79764 1.79615 1.79629 0.21010 0.20898 0.20844 0.69566 0.69055 0.69747 0.54981 0.41067 0.35297 1.13284 0.85898 0.97284 1.01422 1.21988 0.92038 1.12427 0.52169 0.34447 0.46532 1.13286 0.85893 0.97821 1.01273 1.21772 1.22757 0.81527 0.50109 0.50122 0.29042 1.16070 0.82955 0.92515 1.04713 0.66472 0.84905 1.10729 0.16060 0.36511 0.50067 1.17445 0.81390 0.74998 0.57256 0.80613 0.84472 0.92006 0.04940 0.11864 -0.01393 1.17444 0.81409 0.73131 0.74604 0.93271 0.91321 0.76045 0.15202 0.20530 0.12746 1.17445 0.81396 0.74933 0.56949 0.88583 0.84308 0.83987 0.01468 0.00343 0.22683 1.17440 0.81404 0.75668 0.53880 0.85570 0.80689 0.94798 0.05861 0.09924 0.19881 1.17440 0.81405 0.75689 0.52882 0.86912 0.83748 0.90367 0.11154 0.19212 0.04643 1.17446 0.81406 0.76209 0.38600 0.85048 0.80892 0.90148 -0.00949 0.04322 -0.18315 1.17440 0.81406 0.75284 0.54806 0.86622 0.83653 0.90685 0.15482 0.23377 0.07887 1.17440 0.81407 0.75284 0.54628 0.86171 0.82474 0.92331 0.11444 0.15553 0.20162 1.17421 0.81442 0.72359 0.68568 0.87436 0.91502 0.92992 0.12658 0.17474 0.22889 1.17440 0.81405 0.75756 0.54924 0.97538 0.88111 0.75383 0.18142 -0.10600 0.18994 1.17440 0.81410 0.75589 0.52738 0.89850 0.92951 0.78370 -0.02064 0.15979 0.23091 1.17419 0.81433 0.72360 0.73176 0.89075 0.91452 0.92757 0.17374 0.21548 0.23651 1.17442 0.81412 0.75621 0.53713 0.91090 0.92220 0.76781 -0.02828 0.14248 0.23243 1.17442 0.81416 0.75769 0.52034 0.93697 0.89291 0.77161 0.15652 -0.02565 0.21658 1.17444 0.81416 0.75876 0.53077 0.91977 0.91748 0.76058 0.03918 0.09143 0.21138 0.50655 0.21828 0.49897 0.17281 0.50662 0.20705 0.50888 0.21952 0.51490 0.24568 0.51511 0.24722 0.50732 0.25750 0.50965 0.25331 0.50472 0.25188 0.50270 0.17606 0.51297 0.22995 0.50977 0.26391 0.50964 0.26277 0.50593 0.25239 0.51410 0.24563 0.51432 0.24607 0.51456 0.24769 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 35 36 37 S S O O N 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 H H H 0.493461 0.902156 -0.574890 -0.536027 -0.609992 -0.035928 -0.557035 -0.120955 -0.251148 -0.234511 0.451922 -0.366423 -0.368940 -0.647422 -0.170922 -0.253542 -0.802445 -0.229423 -0.215560 -0.217938 0.275174 0.328219 0.286334 0.271595 0.239417 0.237670 0.235178 0.237046 0.243399 0.321238 0.257074 0.226316 0.227593 0.241679 0.240274 0.239607 0.237748 0.00000 1.64141892e+00 -1.70491247e+00 -1.99908283e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1721 -4.3335 -5.0812 7.8742 -90.0372 -134.2566 -141.5666 11.6722 5.2144 -8.9935 31.9163 -12.3031 -19.6131 11.6722 5.2144 -8.9935 -2.9549 -89.8291 -146.8224 37.5058 -63.2896 -36.1175 -26.5393 -21.6399 -58.1309 13.7507 -7591.7693 -2105.0609 -1115.7318 83.7790 117.4277 1.3520 -87.2279 -19.5703 -142.6949 -1631.8660 -1627.2262 -549.4231 -44.7225 -52.5830 76.9551 0 -1581.6812531 4.839E-9 5.339E-5 23.7289717,-9.1470786,-14.5818931,8.6779832,3.876794,-6.6864159 C01 [X(C15H17N1O2S2)] 1.6414189 -1.7049125 -1.9990828 @ 0.000002808 -0.000198614 0.000161047 0.000044771 -0.000164397 0.000186362 -0.000016698 0.000079197 -0.000040186 0.000030311 -0.000006389 -0.000204851 -0.000091579 0.000115112 0.000052317 0.000094579 0.000048319 0.000035793 0.000103496 0.000163493 -0.000175533 -0.000067366 0.000099707 0.000027602 -0.000053074 -0.000002255 -0.000017745 -0.000046712 -0.000013647 -0.000025566 -0.000008737 -0.000010401 -0.000001982 0.000024192 -0.000009807 0.000004572 0.000015589 0.000013963 0.000000924 -0.000029186 -0.000013191 0.000000559 0.000019001 -0.000024167 -0.000010867 0.000023199 -0.000027755 0.000004564 -0.000010994 -0.000005284 -0.000004049 -0.000014915 -0.000003635 -0.000003354 -0.000002441 0.000020180 0.000005931 0.000006925 -0.000018226 -0.000009626 -0.000022267 -0.000025591 0.000020690 -0.000015043 -0.000017439 0.000007028 0.000012656 -0.000014336 -0.000002062 0.000010919 -0.000001189 0.000005964 -0.000006779 -0.000002849 -0.000001488 -0.000001132 0.000001574 -0.000005128 0.000006122 0.000002988 0.000005289 0.000001190 -0.000003370 0.000007495 -0.000010614 0.000005134 -0.000003546 -0.000002798 0.000001120 -0.000004460 0.000003752 0.000008182 -0.000003261 0.000005655 -0.000001264 -0.000006146 -0.000002009 0.000003167 0.000002440 -0.000004883 0.000002347 -0.000010454 -0.000003101 -0.000002258 -0.000000323 0.000003638 0.000003064 0.000000377 0.000001528 -0.000001485 0.000001671 290.2959999999998 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290020 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2959999999998 0 1 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20327.inp" -scrdir="/scratch/" chk=000290020-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 000290020 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 32 32 16 16 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000313 0.000063 0.093998 0.028228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.703873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.4874552296 250 572 250 81 81 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 37 37 37 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 0 0 0 290.2959999999998 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943912 0.000000 3.273829 1.649985 0.000000 3.704113 1.634455 2.809945 0.000000 1.840649 1.856929 2.858237 2.950962 0.000000 4.428958 1.883404 2.882575 2.839998 2.778970 0.000000 1.948116 3.789214 3.326206 4.999799 2.926274 5.006851 0.000000 1.867836 4.434397 5.025349 5.104030 2.778396 5.543337 2.945110 0.000000 5.334876 2.827482 4.093036 3.085078 3.627529 1.403152 6.216000 6.255031 0.000000 5.017612 2.839307 3.197370 4.099527 3.454766 1.403460 5.075330 6.081534 2.469097 0.000000 7.028679 4.686065 5.447989 5.392430 5.246131 2.803156 7.386246 7.808768 2.466971 2.467183 0.000000 6.582843 4.142819 5.232890 4.476142 4.796942 2.412096 7.301591 7.363931 1.412567 2.833762 1.419981 0.000000 6.331409 4.150617 4.573188 5.219896 4.669473 2.412159 6.369199 7.219385 2.833803 1.412318 1.420636 2.444346 0.000000 2.899534 5.148976 4.532118 6.172792 4.319017 6.501778 1.527129 3.505275 7.696788 6.571494 8.908099 8.816107 7.863401 0.000000 2.833663 4.693963 5.526053 5.460522 2.853687 5.341029 3.738038 1.407374 5.906863 5.799835 7.216464 6.827818 6.737416 4.542533 0.000000 2.820665 5.634335 6.084064 6.133266 4.116740 6.893791 3.670537 1.409476 7.589193 7.450055 9.213578 8.733931 8.615246 3.647559 2.472466 0.000000 8.498611 6.203724 6.910397 6.853924 6.702557 4.321235 8.786842 9.174832 3.857006 3.856899 1.518328 2.553200 2.553325 10.302292 8.467626 10.582376 0.000000 4.145353 6.079474 6.936850 6.761739 4.245104 6.605615 4.918401 2.419815 7.048841 7.022191 8.226349 7.852231 7.829767 5.480292 1.413487 2.837214 9.362484 0.000000 4.139748 6.828884 7.388040 7.314590 5.175509 7.907064 4.869833 2.425304 8.500364 8.428541 10.013455 9.546297 9.483958 4.772602 2.843043 1.414989 11.299056 2.453531 0.000000 4.661273 7.016012 7.752416 7.585893 5.226079 7.782782 5.388247 2.793505 8.265051 8.242134 9.574587 9.156305 9.136959 5.575754 2.454573 2.451494 10.748226 1.415196 1.414185 0.000000 2.456035 4.072516 3.808443 5.440666 2.911465 4.919844 1.101814 2.928395 6.117677 4.808636 7.015363 7.059290 5.973345 2.220698 3.325085 3.814235 8.336085 4.421539 4.799261 5.049625 0.000000 2.401854 3.296668 2.437127 4.581630 2.996765 4.514842 1.104080 3.823143 5.811033 4.507760 6.923117 6.889578 5.844094 2.223910 4.542450 4.644709 8.334176 5.819745 5.901343 6.397549 1.810106 0.000000 5.294238 2.921617 4.374812 2.602822 3.739973 2.168192 6.471670 6.184912 1.094876 3.449056 3.469818 2.200178 3.928127 7.882887 5.923713 7.434712 4.751189 7.036989 8.342142 8.168697 6.492873 6.129946 0.000000 4.724347 2.947525 2.777305 4.428466 3.446297 2.171722 4.395970 5.878292 3.451048 1.094525 3.467646 3.927870 2.196179 5.832643 5.739075 7.188484 4.747506 6.993497 8.217747 8.131770 4.134231 3.743761 4.335389 0.000000 7.393954 4.999022 6.190753 5.058542 5.622080 3.408037 8.263510 8.075671 2.171718 3.930055 2.179663 1.096294 3.438605 9.767228 7.480818 9.414868 2.756094 8.411910 10.160167 9.711788 8.030104 7.891611 2.533411 5.024118 0.000000 6.993806 5.011086 5.179790 6.197843 5.428998 3.408507 6.755840 7.841520 3.930145 2.172049 2.179913 3.438308 1.096347 8.195642 7.335036 9.219734 2.755400 8.376042 10.057246 9.680794 6.272096 6.214750 5.024409 2.528325 4.345156 0.000000 3.088103 5.249376 4.542388 6.047084 4.689851 6.808405 2.191834 3.955767 7.965589 7.015727 9.371920 9.174001 8.371163 1.104376 5.169568 3.937573 10.814375 6.145707 5.163062 6.142603 3.135279 2.573173 8.045360 6.310451 10.099015 8.773116 0.000000 3.156417 5.777752 5.403394 6.735794 4.652900 7.089320 2.197018 3.138778 8.201497 7.212069 9.442526 9.309381 8.460186 1.104352 4.172722 2.960509 10.816752 4.876184 3.900151 4.761212 2.564162 3.142667 8.338765 6.544695 10.216947 8.808114 1.798661 0.000000 3.874601 5.799653 4.958281 6.951688 5.080338 7.004887 2.155005 4.470184 8.283660 6.868010 9.256290 9.318720 8.099876 1.106192 5.361395 4.628524 10.592244 6.243212 5.632715 6.359394 2.587668 2.574301 8.581542 6.004294 10.319788 8.293063 1.781004 1.781950 0.000000 2.931472 4.063710 5.021344 4.949896 2.252634 4.413323 3.793596 2.165193 4.950243 4.834683 6.138773 5.791686 5.695336 4.896898 1.095535 3.449738 7.374104 2.205780 3.937589 3.462623 3.274761 4.390125 5.072325 4.876368 6.465152 6.312502 5.550534 4.742702 5.640686 0.000000 2.942677 5.823333 6.080108 6.211125 4.556613 7.293600 3.701961 2.186876 8.046654 7.882156 9.782259 9.274686 9.134316 3.356147 3.462531 1.095338 11.203876 3.932271 2.185523 3.446918 4.124575 4.602163 7.845232 7.551831 9.978968 9.747323 3.361058 2.720168 4.372641 4.345941 0.000000 8.784189 6.702993 7.282932 7.548684 7.022622 4.844338 8.873783 9.369030 4.618464 4.111364 2.181504 3.430470 2.718270 10.361750 8.597516 10.773308 1.104010 9.428125 11.434343 10.824751 8.315797 8.457042 5.585724 4.836262 3.754194 2.511005 10.962155 10.852205 10.561610 7.508145 11.434980 0.000000 8.917104 6.699795 7.601884 7.191699 7.083734 4.844580 9.383315 9.448432 4.113183 4.617363 2.181398 2.720182 3.429350 10.907104 8.646151 10.840428 1.104007 9.437673 11.468971 10.832748 8.914786 9.014016 4.843341 5.581125 2.515114 3.751514 11.421811 11.347665 11.271842 7.558460 11.515302 1.787851 0.000000 9.149871 6.652256 7.226854 7.203758 7.394556 4.812707 9.402706 9.979769 4.342015 4.344677 2.173476 3.075304 3.078691 10.906490 9.367084 11.385111 1.107357 10.328715 12.176983 11.697331 9.031697 8.844799 5.188187 5.188430 3.181281 3.185770 11.353980 11.499221 11.164090 8.281802 11.941563 1.780631 1.780454 0.000000 5.006018 6.578474 7.532550 7.288068 4.769224 6.814904 5.717404 3.414478 7.135553 7.159835 8.083745 7.765364 7.788836 6.392411 2.172449 3.932255 9.087882 1.095089 3.445681 2.181435 5.084457 6.555908 7.180272 7.225252 8.253851 8.294525 7.122083 5.825777 7.081809 2.542084 5.027219 9.096619 9.077188 10.107110 0.000000 4.995417 7.771475 8.255923 8.177646 6.186033 8.939032 5.641256 3.419863 9.534654 9.474645 11.096266 10.608537 10.556060 5.289038 3.937972 2.174759 12.390487 3.446999 1.094981 2.182434 5.658052 6.681858 9.333674 9.230406 11.210550 11.123543 5.566741 4.328305 6.105207 5.032341 2.511509 12.528187 12.557348 13.262361 4.352162 0.000000 5.756639 8.066354 8.832997 8.610386 6.264811 8.747574 6.425449 3.888880 9.164801 9.182556 10.389860 9.984183 10.001539 6.537439 3.444896 3.442423 11.491420 2.179148 2.177282 1.095377 6.033624 7.450853 9.062426 9.097418 10.486150 10.516991 7.118057 5.654371 7.262667 4.371142 4.350857 11.530089 11.514716 12.476460 2.511414 2.511967 0.000000 C15H17NO2S2 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 0 0 0 290.2959999999998 AuxInfo=1/0/N:14,17,7,20,18,19,15,16,12,13,9,10,11,8,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1,18.1,19.3/rA:37S3SO1O1N2C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s1;s1;s6;s6;;s9s11;s10s11;s7;s8;s8;s11;s15;s16;s18s19;s7;s7;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4726745 0.1428135 0.1267457 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= 13203 NPrTT= 65449 LenC2= 11007 LenP2D= 33170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1580.89686315527 -1579.24465045977 1.652212695496 -1580.05938886225 -0.814738402481 -1579.03157706324 1.027811799014 -1581.63435169528 -2.602774632046 -1581.49248531460 0.141866380684 -1581.61954705692 -0.127061742323 -1581.66730692874 -0.047759871820 -1581.68073092797 -0.013423999232 -1581.68091414530 -0.000183217324 -1581.68108072515 -0.000166579849 -1581.68111139680 -0.000030671652 -1581.68111412708 -0.000002730276 -1581.68120779001 -0.000093662933 -1581.68120780035 -0.000000010342 -1581.68120787008 -0.000000069728 -1581.68120798585 -0.000000115773 -1581.68120811679 -0.000000130934 -1581.68120811902 -0.000000002236 -1581.68120811917 -0.000000000146 -1581.68120811915 0.000000000021 -1581.68120811922 -0.000000000070 -1581.68120812 22 1.575566420437e+03 -7.237151545411e+03 2.321416461626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128615. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.21D+02 7.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.86D+02 4.02D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.93D-01 1.39D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 5.05D-04 2.31D-03. 86 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.01D-07 2.96D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 7.90D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.46D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.572 -16.065 209.673 -1.015 -5.848 172.274 494.431 -46.436 445.173 -1.341 -16.155 395.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2945.900S 2018-04-12T20:57:05.000+02:00 -88.26811 -88.18966 -18.73269 -18.73210 -14.00924 -9.96860 -9.94512 -9.94329 -9.93969 -9.93650 -9.93430 -9.93371 -9.93308 -9.92774 -9.92031 -9.91839 -9.91542 -9.91418 -9.91346 -9.89895 -7.85894 -7.78772 -5.87835 -5.87749 -5.87626 -5.80763 -5.80675 -5.80031 -0.93854 -0.84159 -0.83027 -0.79467 -0.79228 -0.73048 -0.71440 -0.70895 -0.70469 -0.68639 -0.66354 -0.63113 -0.58225 -0.58079 -0.57230 -0.56014 -0.54348 -0.51978 -0.48917 -0.46257 -0.44169 -0.43704 -0.42739 -0.42653 -0.41861 -0.41344 -0.40551 -0.40127 -0.39010 -0.38509 -0.38146 -0.37896 -0.37355 -0.36838 -0.35749 -0.34567 -0.34224 -0.33545 -0.33126 -0.32550 -0.32431 -0.31592 -0.30883 -0.28144 -0.25582 -0.25371 -0.23639 -0.23186 -0.22167 -0.21774 -0.20936 -0.20644 -0.17841 -0.07807 -0.06827 -0.06621 -0.05754 -0.04658 -0.04441 -0.01983 -0.01943 0.00805 0.04315 0.04672 0.07020 0.08420 0.09075 0.09164 0.09817 0.10346 0.11054 0.11256 0.11801 0.12375 0.13462 0.14263 0.14970 0.15240 0.15446 0.15842 0.16104 0.16765 0.17542 0.17863 0.18342 0.19580 0.19805 0.21063 0.21830 0.23455 0.23781 0.24280 0.25488 0.25722 0.25995 0.26948 0.27637 0.28095 0.28462 0.28719 0.29459 0.30929 0.31441 0.32163 0.33010 0.33607 0.33717 0.34081 0.34637 0.35636 0.36286 0.36679 0.37079 0.37470 0.38409 0.38751 0.39267 0.39574 0.39823 0.40227 0.40659 0.41267 0.42255 0.42311 0.43022 0.43570 0.43851 0.44912 0.47426 0.48786 0.49315 0.52141 0.52890 0.53554 0.55509 0.57086 0.58197 0.58448 0.60032 0.60698 0.61593 0.62347 0.63069 0.64012 0.65492 0.66481 0.67827 0.71024 0.71679 0.72581 0.73404 0.74074 0.74663 0.79480 0.81489 0.82477 0.84121 0.85888 0.86261 0.88401 0.88707 0.89230 0.90479 0.91600 0.94574 0.95646 0.97298 0.98216 0.99342 0.99839 1.00608 1.02426 1.03614 1.04123 1.04711 1.07708 1.07969 1.09851 1.10414 1.11560 1.14677 1.16592 1.17493 1.18089 1.22138 1.26142 1.26759 1.28347 1.31558 1.34915 1.40943 1.44664 1.47182 1.56489 5.06974 5.08645 5.12810 5.14243 5.16697 5.25427 7.39496 7.53637 22.26226 22.29206 22.48887 22.50978 22.52257 22.52726 22.56696 22.60102 22.60752 22.62933 22.64437 22.64951 22.69221 22.74639 22.77534 31.39981 41.44383 41.47871 191.63432 191.80870 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 35 36 37 S S O O N 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 H H H 0.493504 0.902163 -0.574906 -0.536037 -0.610062 -0.035946 -0.557028 -0.120850 -0.251051 -0.234525 0.451869 -0.366479 -0.368868 -0.647352 -0.170897 -0.253648 -0.802472 -0.229423 -0.215518 -0.217951 0.275168 0.328189 0.286307 0.271596 0.239434 0.237644 0.235157 0.237034 0.243389 0.321239 0.257076 0.226333 0.227604 0.241700 0.240257 0.239591 0.237759 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 20 S S O O N C C C C C C C C C C C C C C C 0.493504 0.902163 -0.574906 -0.536037 -0.610062 -0.035946 0.046329 -0.120850 0.035256 0.037071 0.451869 -0.127045 -0.131224 0.068228 0.150342 0.003428 -0.106834 0.010834 0.024073 0.019809 0.00000 1.62484267e+00 1.90773317e+00 1.82179116e+00 3.14571767e+02 -1.60650609e+01 2.09673472e+02 -1.01532451e+00 -5.84787616e+00 1.72273977e+02 -7.7107 -5.8344 -0.0020 -0.0015 -0.0005 2.3420 14.7761 23.8572 27.4987 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 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|A|A|A|A|A|A|A|A|A 14.3723 23.6353 27.4377 40.5427 50.3119 51.3132 64.4234 87.2201 116.4932 127.3738 143.2389 144.3135 150.0929 215.6172 219.1712 235.0541 261.7272 277.2909 292.5980 311.9487 353.1288 373.4940 388.4620 392.5838 407.8549 408.0204 467.6183 486.0570 502.6611 535.2761 576.6117 593.1126 606.5112 622.8817 624.3014 667.8975 696.5588 711.4695 755.0936 774.8270 781.3107 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