Gaussian 09 GINC-KIMIK2099 CBGUSER 000110559 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 421.1666351999998 0 1 AuxInfo=1/0/N:25,26,22,21,23,19,20,17,24,18,6,7,8,9,2,3,10,11,12,4,5,15,16,13,14,1/E:(1,2)(11,12)(13,14)(15,16)(17,18,19)(20,21)(24,25)/CRV:24.1,25.1/rA:39SFFFFFFFFFFFO1O1NNCCCCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;s1;;s2s3;s1s4s5s17;s6s7s17;s8s9s19;s15;s21;s16s22;s10s11s12s20;s16;s16;s21;s21;s15;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10315.inp" -scrdir="/scratch/" chk=000110559.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110559 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 32 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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 1 2 3 4 5 6 7 8 9 10 11 12 15 15 16 16 16 17 17 19 20 21 21 21 22 22 22 23 23 25 25 25 26 26 26 13 14 15 18 17 17 18 18 19 19 20 20 24 24 24 21 29 23 25 26 18 19 20 24 22 27 28 23 30 31 32 33 34 35 36 37 38 39 1.4501 1.45 1.7066 1.7899 1.3652 1.3646 1.3576 1.3649 1.3612 1.3664 1.3559 1.3646 1.3523 1.3481 1.3497 1.4719 1.0284 1.4579 1.4641 1.464 1.5219 1.5218 1.521 1.5089 1.5268 1.0943 1.0952 1.5317 1.0956 1.0982 1.0981 1.0978 1.0959 1.096 1.0957 1.0942 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 13 13 13 14 14 15 1 1 21 23 23 25 2 2 2 3 3 18 1 1 1 4 4 5 6 6 6 7 7 17 8 8 8 9 9 19 15 15 15 22 22 27 21 21 21 23 23 30 16 16 16 22 22 32 10 10 10 11 11 12 16 16 16 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 15 18 15 18 18 21 29 29 25 26 26 3 18 19 18 19 19 4 5 17 5 17 17 7 17 20 17 20 20 9 19 24 19 24 24 22 27 28 27 28 28 23 30 31 30 31 31 22 32 33 32 33 33 11 12 20 12 20 20 34 35 36 35 36 36 37 38 39 38 39 39 120.749 107.3261 108.278 109.368 108.4671 100.8288 120.3168 116.5467 113.6773 110.6156 110.6248 110.2781 105.0883 108.1241 107.5114 107.4372 108.1221 119.6529 110.0333 109.1554 114.7962 105.7643 110.0124 106.636 105.2694 108.8526 107.9975 107.1753 107.7374 118.988 105.8963 110.1169 108.8456 107.3916 107.5695 116.4719 110.3877 110.7614 108.62 109.7561 109.4283 107.8322 114.5253 109.1627 108.4883 110.9196 107.5901 105.7478 111.9464 111.3629 110.1921 109.6734 107.716 105.6992 107.2665 107.6159 110.2731 108.009 112.1212 111.3572 110.5933 112.1391 110.5787 108.4733 106.4528 108.4036 111.6471 110.2428 112.3185 105.883 108.5286 107.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 13 13 14 14 18 18 13 13 13 14 14 14 15 15 15 1 1 1 29 29 29 25 25 25 26 26 26 23 23 23 26 26 26 23 23 23 25 25 25 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 18 18 18 6 6 6 7 7 7 17 17 17 8 8 8 9 9 9 19 19 19 15 15 15 27 27 27 28 28 28 21 21 21 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 29 21 29 21 29 4 5 17 4 5 17 4 5 17 22 27 28 22 27 28 22 32 33 22 32 33 34 35 36 34 35 36 37 38 39 37 38 39 1 4 5 1 4 5 1 4 5 6 7 20 6 7 20 6 7 20 8 9 24 8 9 24 8 9 24 10 11 12 10 11 12 10 11 12 23 30 31 23 30 31 23 30 31 16 32 33 16 32 33 16 32 33 55.763 -159.9288 -171.5984 -27.2902 -57.4508 86.8573 -37.2136 -152.8581 87.5165 -169.8995 74.4559 -45.1695 75.275 -40.3696 -159.995 -147.0224 -25.2504 92.9991 67.72 -170.508 -52.2585 -160.6009 76.214 -40.7499 76.9036 -46.2815 -163.2454 60.9509 -60.2679 178.6128 -176.3515 62.4297 -58.6896 -62.772 179.8291 59.4025 174.5357 57.1368 -63.2898 58.6705 -176.5885 -62.3461 171.6186 -63.6404 50.602 -64.7416 59.9994 174.2418 -59.4889 53.8901 176.2873 -172.4723 -59.0933 63.3038 64.22 177.599 -60.0038 -60.1197 54.7398 175.3601 -173.3632 -58.5038 62.1166 64.5197 179.3792 -60.0005 175.4407 55.9877 -65.163 61.1325 -58.3205 -179.4712 -59.3931 -178.846 60.0032 58.5736 -176.3937 -61.6125 -63.7906 61.242 176.0233 178.0642 -56.9031 57.8781 60.5457 -175.3196 -60.7449 -63.5567 60.578 175.1526 -178.7703 -54.6356 59.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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 39 39 39 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= 17391 NPrTT= 89837 LenC2= 14125 LenP2D= 42775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.81D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00313 0.00360 0.00498 0.00526 0.00650 0.00723 0.00815 0.00842 0.00894 0.01078 0.01201 0.01473 0.02213 0.03643 0.04346 0.04503 0.04665 0.04832 0.04931 0.05297 0.05360 0.05623 0.05920 0.06639 0.07039 0.07079 0.07082 0.07294 0.07449 0.07595 0.07927 0.08227 0.08360 0.08552 0.09090 0.09111 0.09227 0.09543 0.10954 0.11914 0.12069 0.12687 0.12890 0.13617 0.14605 0.14821 0.15235 0.15709 0.15956 0.15998 0.16004 0.16022 0.16058 0.16194 0.16539 0.18543 0.18604 0.20007 0.20219 0.20371 0.20973 0.21480 0.22108 0.22546 0.24190 0.24750 0.24939 0.25065 0.25170 0.25815 0.26311 0.29318 0.29377 0.29806 0.30245 0.30681 0.31065 0.32168 0.32988 0.33867 0.33936 0.33992 0.34098 0.34119 0.34153 0.34165 0.34208 0.34233 0.34325 0.34383 0.34577 0.36030 0.36517 0.36610 0.37353 0.39765 0.43020 0.48489 0.51380 0.51846 0.52061 0.52383 0.52744 0.53419 0.53741 0.54326 0.54998 0.55427 0.65569 0.94890 RFO step: Lambda=-1.84069400D-07. 1 2 3 0.00186039 0.00000159 0.00000000 0.00000120 0.00000076 0.00000076 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 A65 A66 A67 A68 A69 A70 A71 A72 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 D89 D90 D91 D92 D93 3.05053 3.05123 3.38017 4.09815 2.67013 2.70671 2.64491 2.66660 2.67790 2.66965 2.66428 2.67392 2.64265 2.64189 2.64467 2.79555 1.94624 2.80003 2.79556 2.78921 2.91990 2.97680 2.98759 2.97267 2.92311 2.09411 2.09158 2.92087 2.09326 2.09271 2.11145 2.08867 2.08411 2.11345 2.08826 2.08722 2.08748 2.11546 2.16939 1.88182 1.82162 1.86440 1.89692 1.79598 2.10535 1.92031 2.07808 1.99037 1.97702 1.96372 1.86542 1.86681 1.86364 1.91356 1.87209 2.07222 1.84811 1.78484 2.07207 1.89311 1.95538 1.89731 1.88526 1.86937 1.85088 1.85818 1.87023 2.12013 1.88155 1.90389 1.88377 1.84467 1.86371 2.07767 1.91267 1.90340 1.93123 1.85629 1.95466 1.90354 1.93059 1.87935 1.93430 1.92757 1.92217 1.86851 1.94323 1.95373 1.89465 1.91174 1.89105 1.86674 1.89098 1.89991 1.94392 1.88300 1.90442 1.93998 1.91096 1.97848 1.90816 1.90262 1.87920 1.88174 1.92814 1.91476 1.97147 1.87925 1.88251 1.88487 0.74385 -3.01293 3.11202 -0.64475 -1.17504 1.35138 -0.50842 -2.48955 1.70685 -2.85560 1.44646 -0.64032 1.45519 -0.52594 -2.61272 -2.35961 -0.33411 1.75970 1.45115 -2.80654 -0.71273 -2.55738 1.57935 -0.47719 1.44969 -0.69676 -2.75331 0.97331 -1.15522 3.02816 -3.02720 1.12745 -0.97235 -0.92266 -2.99179 1.18761 3.07112 1.00199 -1.10180 1.04501 -3.07472 -0.98281 3.06159 -1.05815 1.03377 -1.06253 1.10092 -3.09035 -1.11927 0.89428 3.03741 -3.11394 -1.10038 1.04275 0.98988 3.00344 -1.13662 -0.91347 1.10547 -3.08442 -2.92393 -0.90499 1.18831 1.22181 -3.04244 -0.94914 -3.00565 1.19075 -0.88374 1.25860 -0.82819 -2.90268 -0.82496 -2.91175 1.29694 1.32187 -2.85354 -0.81525 -0.73327 1.37451 -2.87039 -2.81121 -0.70343 1.33485 1.11124 -3.00162 -0.97109 -0.96759 1.20273 -3.04993 -3.02774 -0.85742 1.17311 -0.00019 -0.00004 0.00010 0.00005 0.00002 -0.00007 -0.00006 -0.00010 -0.00006 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00006 0.00007 0.00003 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00013 -0.00001 -0.00003 0.00008 -0.00008 -0.00015 -0.00009 -0.00005 -0.00003 -0.00007 0.00001 -0.00009 -0.00002 0.00001 -0.00007 -0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00011 0.00009 0.00005 0.00009 0.00002 -0.00002 0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00011 -0.00019 0.00018 -0.00003 -0.00007 -0.00002 0.00010 0.00026 -0.00004 0.00000 -0.00003 0.00008 0.00005 0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00011 0.00005 -0.00005 0.00005 0.00002 0.00005 0.00006 0.00004 0.00002 -0.00005 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-0.00004 -0.00007 0.00000 0.00007 0.00005 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00093 -0.00029 0.00075 -0.00048 0.00106 -0.00017 0.00050 0.00041 0.00040 0.00068 0.00059 0.00058 0.00043 0.00034 0.00033 -0.00056 -0.00051 -0.00048 0.00080 0.00085 0.00088 -0.00059 -0.00047 -0.00055 -0.00060 -0.00047 -0.00055 0.00007 0.00005 0.00010 0.00007 0.00006 0.00010 0.00015 0.00013 0.00015 0.00017 0.00015 0.00016 -0.00129 -0.00137 -0.00132 -0.00140 -0.00148 -0.00143 -0.00134 -0.00142 -0.00137 0.00042 0.00046 0.00042 0.00052 0.00055 0.00051 0.00048 0.00052 0.00047 -0.00014 -0.00018 -0.00029 -0.00005 -0.00010 -0.00020 -0.00003 -0.00007 -0.00018 -0.00007 -0.00006 0.00001 -0.00003 -0.00003 0.00004 0.00009 0.00009 0.00016 0.00013 0.00024 0.00031 -0.00007 0.00003 0.00011 0.00013 0.00023 0.00030 -0.00051 -0.00057 -0.00056 -0.00063 -0.00069 -0.00068 -0.00065 -0.00070 -0.00069 -0.00019 0.00004 0.00048 0.00028 0.00009 -0.00019 -0.00026 -0.00026 -0.00015 -0.00005 -0.00012 0.00004 -0.00011 -0.00002 0.00006 -0.00017 0.00001 -0.00008 -0.00001 -0.00001 0.00012 0.00022 0.00026 0.00008 0.00018 0.00006 0.00004 0.00013 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00024 0.00006 0.00010 0.00014 0.00004 -0.00018 -0.00002 -0.00023 -0.00002 -0.00003 0.00009 -0.00004 0.00003 -0.00003 -0.00004 -0.00001 0.00008 -0.00006 0.00013 -0.00020 0.00009 0.00000 0.00008 0.00001 0.00021 -0.00003 -0.00001 -0.00002 -0.00015 0.00005 0.00005 0.00006 -0.00006 -0.00005 -0.00004 -0.00006 0.00024 0.00018 -0.00019 -0.00003 -0.00015 -0.00006 0.00018 0.00001 0.00018 -0.00032 0.00002 0.00019 -0.00003 0.00002 -0.00009 -0.00013 0.00003 0.00004 0.00007 0.00003 -0.00003 -0.00007 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00004 0.00001 0.00067 -0.00005 0.00046 -0.00027 0.00067 -0.00005 -0.00043 -0.00055 -0.00064 -0.00046 -0.00059 -0.00067 -0.00065 -0.00077 -0.00086 -0.00135 -0.00147 -0.00139 -0.00063 -0.00076 -0.00068 -0.00046 -0.00047 -0.00050 -0.00055 -0.00055 -0.00058 0.00028 0.00031 0.00031 0.00030 0.00033 0.00034 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00096 -0.00122 -0.00106 -0.00101 -0.00128 -0.00112 -0.00100 -0.00127 -0.00111 0.00052 0.00064 0.00049 0.00059 0.00070 0.00055 0.00059 0.00071 0.00056 -0.00020 -0.00015 -0.00029 -0.00019 -0.00014 -0.00028 -0.00005 0.00001 -0.00014 -0.00006 -0.00009 0.00002 -0.00012 -0.00015 -0.00005 0.00002 -0.00001 0.00010 0.00028 0.00057 0.00071 0.00013 0.00043 0.00057 0.00045 0.00074 0.00088 -0.00091 -0.00088 -0.00097 -0.00121 -0.00119 -0.00127 -0.00116 -0.00113 -0.00121 3.05035 3.05127 3.38064 4.09843 2.67021 2.70652 2.64465 2.66634 2.67775 2.66960 2.66415 2.67396 2.64253 2.64187 2.64473 2.79539 1.94625 2.79995 2.79555 2.78919 2.92002 2.97702 2.98785 2.97275 2.92329 2.09417 2.09162 2.92100 2.09321 2.09273 2.11149 2.08866 2.08411 2.11346 2.08826 2.08722 2.08749 2.11545 2.16930 1.88158 1.82168 1.86450 1.89706 1.79602 2.10517 1.92029 2.07784 1.99035 1.97700 1.96381 1.86538 1.86684 1.86362 1.91352 1.87207 2.07230 1.84805 1.78497 2.07187 1.89320 1.95539 1.89739 1.88527 1.86958 1.85084 1.85818 1.87020 2.11998 1.88161 1.90394 1.88383 1.84462 1.86366 2.07763 1.91260 1.90365 1.93141 1.85610 1.95463 1.90338 1.93052 1.87953 1.93431 1.92776 1.92185 1.86853 1.94342 1.95370 1.89467 1.91165 1.89092 1.86677 1.89103 1.89998 1.94395 1.88297 1.90436 1.93994 1.91093 1.97845 1.90818 1.90263 1.87924 1.88175 1.92809 1.91477 1.97147 1.87924 1.88255 1.88488 0.74452 -3.01298 3.11248 -0.64501 -1.17436 1.35133 -0.50885 -2.49010 1.70621 -2.85606 1.44587 -0.64100 1.45454 -0.52671 -2.61358 -2.36096 -0.33559 1.75831 1.45052 -2.80730 -0.71341 -2.55784 1.57889 -0.47769 1.44914 -0.69732 -2.75389 0.97359 -1.15491 3.02848 -3.02690 1.12779 -0.97201 -0.92267 -2.99177 1.18761 3.07109 1.00199 -1.10182 1.04405 -3.07594 -0.98387 3.06058 -1.05942 1.03265 -1.06353 1.09965 -3.09146 -1.11875 0.89492 3.03790 -3.11335 -1.09968 1.04330 0.99048 3.00415 -1.13606 -0.91367 1.10532 -3.08471 -2.92412 -0.90513 1.18803 1.22176 -3.04243 -0.94928 -3.00571 1.19066 -0.88373 1.25848 -0.82834 -2.90273 -0.82494 -2.91176 1.29704 1.32215 -2.85296 -0.81454 -0.73314 1.37493 -2.86983 -2.81076 -0.70269 1.33574 1.11033 -3.00250 -0.97206 -0.96881 1.20155 -3.05120 -3.02890 -0.85855 1.17190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000023 0.007154 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.752746e-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 1 2 3 4 5 6 7 8 9 10 11 12 15 15 16 16 16 17 17 19 20 21 21 21 22 22 22 23 23 25 25 25 26 26 26 13 14 15 18 17 17 18 18 19 19 20 20 24 24 24 21 29 23 25 26 18 19 20 24 22 27 28 23 30 31 32 33 34 35 36 37 38 39 1.6143 1.6146 1.7887 2.1686 1.413 1.4323 1.3996 1.4111 1.4171 1.4127 1.4099 1.415 1.3984 1.398 1.3995 1.4793 1.0299 1.4817 1.4793 1.476 1.5451 1.5753 1.581 1.5731 1.5468 1.1082 1.1068 1.5457 1.1077 1.1074 1.1173 1.1053 1.1029 1.1184 1.1051 1.1045 1.1046 1.1195 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 13 13 13 14 14 15 1 1 21 23 23 25 2 2 2 3 3 18 1 1 1 4 4 5 6 6 6 7 7 17 8 8 8 9 9 19 15 15 15 22 22 27 21 21 21 23 23 30 16 16 16 22 22 32 10 10 10 11 11 12 16 16 16 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 15 18 15 18 18 21 29 29 25 26 26 3 18 19 18 19 19 4 5 17 5 17 17 7 17 20 17 20 20 9 19 24 19 24 24 22 27 28 27 28 28 23 30 31 30 31 31 22 32 33 32 33 33 11 12 20 12 20 20 34 35 36 35 36 36 37 38 39 38 39 39 124.2969 107.8201 104.3713 106.8225 108.6854 102.902 120.6274 110.0254 119.065 114.04 113.2752 112.5129 106.8805 106.9604 106.7789 109.639 107.2627 118.7294 105.8889 102.2637 118.721 108.4673 112.0352 108.708 108.0175 107.1072 106.0474 106.4661 107.156 121.4744 107.8051 109.0849 107.9322 105.6919 106.7827 119.042 109.5878 109.057 110.6512 106.3577 111.9936 109.0646 110.6145 107.6787 110.8273 110.4419 110.1321 107.0577 111.3388 111.9406 108.5557 109.5347 108.3491 106.9562 108.3454 108.857 111.3784 107.8877 109.1153 111.1528 109.4899 113.3584 109.3298 109.012 107.6703 107.8159 110.4741 109.7076 112.9567 107.6733 107.8598 107.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 13 13 14 14 18 18 13 13 13 14 14 14 15 15 15 1 1 1 29 29 29 25 25 25 26 26 26 23 23 23 26 26 26 23 23 23 25 25 25 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 18 18 18 6 6 6 7 7 7 17 17 17 8 8 8 9 9 9 19 19 19 15 15 15 27 27 27 28 28 28 21 21 21 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 21 29 21 29 21 29 4 5 17 4 5 17 4 5 17 22 27 28 22 27 28 22 32 33 22 32 33 34 35 36 34 35 36 37 38 39 37 38 39 1 4 5 1 4 5 1 4 5 6 7 20 6 7 20 6 7 20 8 9 24 8 9 24 8 9 24 10 11 12 10 11 12 10 11 12 23 30 31 23 30 31 23 30 31 16 32 33 16 32 33 16 32 42.6192 -172.6279 178.3058 -36.9413 -67.3246 77.4283 -29.1303 -142.6405 97.7955 -163.6136 82.8762 -36.6879 83.3763 -30.1339 -149.698 -135.1955 -19.1433 100.8234 83.1448 -160.803 -40.8362 -146.527 90.4903 -27.3411 83.061 -39.9217 -157.753 55.7667 -66.1893 173.5009 -173.4459 64.5982 -55.7117 -52.8644 -171.417 68.0448 175.9623 57.4098 -63.1285 59.8749 -176.1686 -56.3108 175.4162 -60.6273 59.2305 -60.8785 63.078 -177.0643 -64.1297 51.2387 174.0309 -178.4157 -63.0474 59.7449 56.7161 172.0844 -65.1233 -52.338 63.3386 -176.7242 -167.5288 -51.8522 68.085 70.0045 -174.3189 -54.3817 -172.2111 68.2247 -50.6348 72.1124 -47.4518 -166.3113 -47.2668 -166.831 74.3094 75.7378 -163.4956 -46.7104 -42.0132 78.7534 -164.4614 -161.0702 -40.3036 76.4815 63.6696 -171.98 -55.6394 -55.439 68.9114 -174.748 -173.4769 -49.1265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.40438 0.48313 0.28960 0.47465 1.13099 0.86122 1.03218 0.90171 1.37618 1.36559 1.19420 0.46386 0.44304 0.34484 1.13260 0.85895 0.96464 1.02642 1.22307 1.00987 1.15705 0.43717 0.28762 0.38658 1.13260 0.85893 0.96523 1.02168 1.22041 1.03625 1.13622 0.44430 0.31691 0.37708 1.15930 0.83100 0.81835 0.83005 1.00654 0.97937 1.08892 0.33603 0.21429 0.32638 1.15939 0.83091 0.83612 0.72749 1.21384 0.90179 0.90627 0.40988 0.04922 0.03612 1.17446 0.81371 0.78721 0.38273 0.88659 0.78729 0.79504 0.04215 0.06405 0.02400 1.17441 0.81370 0.77397 0.53885 0.97211 0.69272 0.82921 0.11765 0.05863 0.09715 1.17446 0.81381 0.79702 0.34684 0.73600 0.93815 0.79866 0.04798 0.03161 0.07080 1.17444 0.81380 0.79799 0.37367 0.76061 0.88661 0.83532 0.05748 0.08296 0.06179 1.17428 0.81426 0.73355 0.62536 0.91047 0.88857 0.85232 0.06319 0.15456 0.08555 1.17427 0.81411 0.72669 0.62564 0.85054 0.92168 0.90314 0.07088 0.22419 0.14323 1.17430 0.81418 0.73342 0.60735 0.91566 0.83636 0.90061 0.17397 0.07149 0.11031 1.17458 0.81394 0.82838 0.19883 0.79456 0.74957 0.85183 0.09020 0.06878 0.08979 1.17426 0.81429 0.73659 0.67394 0.93482 0.95722 0.80575 0.19167 0.24955 0.08903 1.17425 0.81430 0.73560 0.67792 0.91153 0.87497 0.91372 0.19037 0.15923 0.18705 0.51036 0.19927 0.52113 0.24186 0.48451 0.17977 0.51705 0.25724 0.51742 0.28576 0.52056 0.28537 0.51697 0.25008 0.51584 0.23979 0.51862 0.29378 0.51649 0.25616 0.51965 0.25594 0.51633 0.24953 0.51757 0.29086 4.1342 0.0978 3.6536 5.5182 -142.0513 -159.6673 -160.9863 -2.6077 6.1358 -4.8154 12.1837 -5.4324 -6.7513 -2.6077 6.1358 -4.8154 -21.3569 31.5866 22.6355 -15.9915 10.0367 16.8509 -29.9872 15.3263 20.1895 -9.1783 -8470.9013 -2052.9040 -1275.6572 -11.6701 26.6232 -51.1625 -61.0522 16.9230 -13.9787 -1737.0712 -1647.5662 -570.9249 -24.9128 21.8382 -8.5586 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 0 0 421.1666351999998 AuxInfo=1/0/N:18,17,19,20,24,4,5,2,3,6,7,8,9,10,11,12;25,26,22,21,23,15,16,13,14,1/E:(6,7)(8,9)(10,11)(12,13)(14,15,16);(1,2)(8,9)/CRV:1.3;8.1,9.1,10.3/rA:39S3FFFFFFFFFFFO1O1NNCC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;s1;;s2s3;s4s5s17;s6s7s17;s8s9s19;s15;s21;s16s22;s10s11s12s20;s16;s16;s21;s21;s15;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.443870 0.000000 4.468597 2.285476 0.000000 2.885127 3.629228 2.880458 0.000000 2.827418 2.723374 2.812037 2.280656 0.000000 3.168422 2.797412 3.640267 3.631175 4.273653 0.000000 4.941626 2.655575 2.791061 4.434644 4.784299 2.289614 0.000000 4.043661 4.480399 3.841602 2.738173 4.662753 2.708383 3.626923 0.000000 5.493831 4.763493 4.319617 4.613758 6.028932 2.755603 2.659393 2.282527 0.000000 6.469390 4.611893 2.997007 4.580035 5.603114 4.357563 2.852573 3.645714 2.941826 0.000000 6.705489 5.980474 4.460977 4.643114 6.417130 4.808212 4.266177 2.881952 2.666623 2.267323 0.000000 5.482221 4.679617 2.756201 2.923275 4.482606 4.443148 3.971949 2.755540 3.627413 2.275808 2.261634 0.000000 1.614274 4.579258 5.181821 3.049117 4.000747 3.284996 5.341847 3.376204 5.074677 6.543026 6.234278 5.396572 0.000000 1.614642 3.149888 4.906634 4.185904 3.554149 3.159256 4.829450 4.985015 5.867739 6.954730 7.525410 6.445266 2.854881 0.000000 1.788707 4.600070 5.462182 3.608367 3.001153 4.933055 6.517881 5.460884 7.155650 7.803053 8.023121 6.502173 2.751845 2.734635 0.000000 4.557438 7.867288 8.151732 5.401348 6.183281 7.051634 8.987427 6.396026 8.474640 9.663589 8.942300 7.919005 3.777631 5.809283 3.857262 0.000000 3.211075 1.412969 1.432329 2.443185 2.403615 2.408907 2.395571 3.249753 3.881436 3.651109 4.738257 3.333677 3.978006 3.550472 4.462674 7.240103 0.000000 2.168649 2.378592 2.434479 1.399626 1.411103 3.022455 3.833700 3.310619 4.718302 4.751214 5.328331 3.675363 3.007780 3.090911 3.103994 5.835577 1.545145 0.000000 3.762113 2.400620 2.423243 3.156392 3.869330 1.417083 1.412719 2.438195 2.389913 3.047572 3.878359 3.276502 4.020662 3.999873 5.354680 7.606651 1.575253 2.684922 0.000000 4.577444 3.894200 3.132945 3.262736 4.743142 2.397121 2.410985 1.409874 1.414977 2.456407 2.422678 2.453978 4.317199 5.182813 6.108297 7.626389 2.753444 3.463799 1.580965 0.000000 2.843251 5.591003 5.929254 3.594304 3.460264 5.809550 7.326887 5.658782 7.648253 8.131246 8.082182 6.477453 3.212891 4.123147 1.479344 3.023620 5.155203 3.629669 6.054964 6.505001 0.000000 4.017368 6.989025 7.468724 5.100606 4.928845 7.091943 8.764620 6.973797 8.986512 9.644971 9.475111 7.954234 4.190796 5.078511 2.472953 2.500254 6.651754 5.146324 7.488925 7.917672 1.546843 0.000000 4.221131 7.553483 8.158385 5.641730 5.864734 7.102622 9.038942 6.964007 8.933462 10.037182 9.628963 8.416074 3.922342 5.222356 3.120006 1.481714 7.175388 5.746637 7.726268 8.041127 2.542704 1.545657 0.000000 5.705275 4.635660 3.074227 3.660685 5.170013 3.869546 3.154788 2.414124 2.400439 1.398428 1.398026 1.399500 5.522486 6.439727 7.021159 8.470344 3.402153 4.134974 2.718197 1.573070 7.210541 8.677871 8.968379 0.000000 4.695220 8.027406 8.414305 5.735476 6.782451 6.712487 8.800949 6.080631 7.989056 9.590229 8.698019 8.028686 3.534905 5.816576 4.502300 1.479345 7.381615 6.152657 7.446278 7.359750 4.036537 3.761447 2.483917 8.355306 0.000000 5.943239 9.156372 9.237689 6.412779 7.250388 8.407989 10.262732 7.471332 9.630770 10.681698 9.811877 8.776371 5.170648 7.240790 5.089896 1.475984 8.454892 7.010105 8.862868 8.752961 4.002153 3.215987 2.470298 9.444197 2.457453 0.000000 2.827720 5.702353 5.811745 3.149487 3.733596 5.465690 7.065647 4.910109 7.020771 7.669749 7.352226 5.918597 2.648808 4.333234 2.118250 2.500403 5.032132 3.528626 5.710571 5.916932 1.108154 2.141552 2.590891 6.618573 3.353333 3.536091 0.000000 3.431351 5.566085 5.632703 3.490681 3.077444 6.194901 7.415102 5.919201 7.907067 7.982032 8.069289 6.246469 3.994516 4.675185 2.137388 3.894431 5.102251 3.586766 6.199974 6.651010 1.106818 2.213623 3.497525 7.143113 5.005627 4.636464 1.803967 0.000000 2.349861 4.462171 5.525480 4.135357 2.909446 5.311888 6.686928 6.141046 7.675194 8.110541 8.585279 6.945383 3.632227 2.782015 1.029904 4.756070 4.596084 3.377611 5.666343 6.610595 2.174736 2.976955 3.833826 7.477940 5.463253 5.914436 3.028365 2.467643 0.000000 4.909782 7.723700 7.941608 5.490170 5.431541 7.892306 9.460867 7.473248 9.591826 10.069362 9.803282 8.216494 4.985780 6.080339 3.396692 2.732423 7.277376 5.737252 8.161039 8.463331 2.158799 1.107707 2.193632 9.068999 4.176240 2.931333 2.574135 2.407208 3.849669 0.000000 4.356856 7.142374 7.850865 5.757044 5.160123 7.520316 9.147186 7.730298 9.628262 10.230891 10.254872 8.657230 4.829891 5.120568 2.640496 3.452296 7.014985 5.568306 7.954805 8.562570 2.199366 1.107414 2.189451 9.361805 4.612099 4.121005 3.065483 2.678510 2.775676 1.781303 0.000000 5.224553 8.544166 9.233165 6.748761 6.857253 8.122665 10.094348 8.054496 9.998924 11.151847 10.728840 9.527986 4.961665 6.067645 4.034558 2.163585 8.240603 6.817606 8.800453 9.139350 3.506418 2.189164 1.117333 10.083517 3.030284 2.630508 3.670187 4.363991 4.599318 2.591901 2.459457 0.000000 3.588419 6.982818 7.837688 5.497832 5.645582 6.402900 8.434902 6.603074 8.403687 9.698880 9.386856 8.277449 3.331243 4.382415 2.749841 2.111736 6.721049 5.404835 7.174888 7.606515 2.725271 2.164787 1.105274 8.680770 2.518482 3.377348 2.791720 3.801349 3.467954 3.089843 2.551723 1.786167 0.000000 3.840667 7.145613 7.693241 5.180122 6.183288 5.717323 7.869172 5.363464 7.143672 8.869419 8.107461 7.485032 2.612131 4.862793 3.960254 2.119777 6.565725 5.440360 6.551211 6.568397 3.830666 3.859646 2.708529 7.689824 1.102866 3.402445 3.167368 4.858055 4.925343 4.502847 4.627937 3.438006 2.311347 0.000000 5.502490 8.887172 9.427187 6.806066 7.735465 7.510801 9.676289 7.055391 8.851071 10.602566 9.696647 9.109374 4.405635 6.436113 5.243978 2.179725 8.334484 7.133273 8.357394 8.315246 4.874906 4.332675 2.854134 9.378031 1.118389 2.811041 4.335293 5.880745 6.134994 4.751100 5.030640 3.009448 2.831200 1.808515 0.000000 5.233553 8.387395 8.523339 5.786373 7.156116 6.885389 8.890213 5.843057 7.780414 9.397674 8.268793 7.775306 3.883951 6.467884 5.223700 2.119397 7.583414 6.416390 7.521982 7.200951 4.633015 4.531066 3.423272 8.092422 1.105059 2.674679 3.761649 5.488514 6.228257 4.780819 5.484755 3.986116 3.565441 1.782507 1.796722 0.000000 6.153299 9.216680 9.212543 6.441851 7.069705 8.789967 10.513286 7.858970 10.073456 10.844542 10.101717 8.855260 5.620312 7.474519 5.056044 2.130477 8.538775 7.034217 9.124354 9.078574 3.794189 2.900680 2.686011 9.657433 3.414424 1.104509 3.526560 4.211678 5.767544 2.265412 3.747847 2.796587 3.747548 4.232019 3.829734 3.674011 0.000000 6.355390 9.447738 9.311019 6.434698 7.579311 8.519912 10.311115 7.253233 9.430803 10.481501 9.407422 8.519842 5.393422 7.751910 5.721812 2.120944 8.605450 7.218579 8.899108 8.592553 4.590789 4.087147 3.414343 9.185579 2.692575 1.104645 3.910832 5.142021 6.612015 3.746660 5.076849 3.700672 4.210537 3.668466 3.148599 2.434036 1.783534 0.000000 6.698771 10.016663 10.240125 7.440150 8.193993 9.191901 11.143302 8.387654 10.485257 11.688524 10.793516 9.834310 5.915886 7.866235 5.810760 2.172696 9.388275 7.956528 9.754922 9.678951 4.851314 3.831809 2.847208 10.446215 2.793270 1.119452 4.494824 5.547953 6.587381 3.599742 4.552951 2.573096 3.687527 3.816566 2.685847 3.102499 1.797643 1.799299 0.000000 0.3128186 0.1058307 0.0962232 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= 278 278 278 278 278 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 89837 LenC2= 13696 LenP2D= 41103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.54D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2142.09871054025 -2140.70783825127 1.390872288982 -2142.51965714124 -1.811818889972 -2142.77753127105 -0.257874129809 -2142.87202043128 -0.094489160225 -2142.91743459002 -0.045414158746 -2142.92425675520 -0.006822165181 -2142.92488462319 -0.000627867983 -2142.92508604615 -0.000201422966 -2142.92509271562 -0.000006669472 -2142.92503522527 0.000057490357 -2142.92503541364 -0.000000188371 -2142.92503631176 -0.000000898122 -2142.92503672357 -0.000000411808 -2142.92503687328 -0.000000149711 -2142.92503687847 -0.000000005189 -2142.92503687995 -0.000000001483 -2142.92503687991 0.000000000043 -2142.92503687999 -0.000000000084 -2142.92503688 19 2.138246539088e+03 -1.175876781982e+04 4.133080448973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401387. IVT= 282052 IEndB= 282052 NGot= 2818572288 MDV= 1878006942 LenX= 1878006942 LenY= 1877920065 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62652207e+00 3.84717720e-02 1.43744816e+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 38 39 16 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.066644144 -0.011560888 0.084367698 -0.000487708 -0.037560870 -0.020352171 -0.027010315 -0.008608018 0.035260076 0.005971280 0.039453980 0.019516141 0.010139310 -0.034693591 0.025574403 0.029245297 0.000390461 -0.035230282 -0.041323722 -0.015992267 -0.002985419 0.042373523 0.019878871 0.005849849 -0.023819179 0.016504519 -0.034460310 -0.043543911 -0.016273244 -0.007611639 0.002527915 0.044658479 0.002158452 0.019218168 -0.004631921 0.040922807 0.010291929 0.153176195 -0.072119958 -0.029400175 -0.144025498 -0.088901570 0.026533380 -0.010681021 0.018444730 -0.003249449 0.004055290 -0.002539081 0.007613965 0.002518664 0.000066027 -0.050093892 0.002164841 0.019497123 0.000670121 0.002456872 0.005932397 -0.001986096 -0.000866373 0.001506096 0.003176823 0.004405486 0.002292346 0.005918176 -0.006317452 -0.000292709 -0.011295937 -0.008909364 0.003569012 -0.006558054 -0.002154204 0.001207346 -0.010220324 0.001887413 -0.006042900 -0.009910427 0.008859273 0.002172859 -0.000646519 0.003995495 -0.006652781 -0.002951462 0.000722686 0.010011929 -0.004244440 -0.001291624 -0.006219077 -0.000495453 0.005094937 0.005273008 0.003457679 -0.006931724 0.003382733 0.014349902 -0.001150790 0.004263671 -0.003919235 -0.000736363 -0.005217561 -0.002640382 -0.004756970 -0.001157046 0.014443671 -0.000701614 -0.004348681 -0.001001986 0.005912250 -0.000615022 -0.001307187 -0.002362847 0.006508903 -0.001605900 0.004396495 -0.003567905 0.015136469 -0.000325565 0.000536504 0.153176195 0.029019022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2143.04589770143 -2143.04594662667 -0.000048925239 -2143.04594158709 0.000005039580 -2143.04594729424 -0.000005707154 -2143.04608468314 -0.000137388896 -2143.04608415038 0.000000532760 -2143.04608458423 -0.000000433854 -2143.04608540756 -0.000000823321 -2143.04608553166 -0.000000124101 -2143.04608553794 -0.000000006287 -2143.04608553839 -0.000000000446 -2143.04608553863 -0.000000000246 -2143.04608553864 -0.000000000004 -2143.04608553860 0.000000000034 -2143.04608554 14 2.134710848183e+03 -1.141019645179e+04 3.962128257807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401387. IVT= 282052 IEndB= 282052 NGot= 2818572288 MDV= 1878006942 LenX= 1878006942 LenY= 1877920065 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -88.334576 -24.355672 -24.354153 -24.354150 -24.353883 -24.351505 -24.350261 -24.348034 -24.347869 -24.347391 -24.345576 -24.345366 -18.806078 -18.805051 -14.071869 -13.996455 -10.210663 -10.163468 -10.162655 -10.159209 -10.140407 -9.958300 -9.927773 -9.918029 -9.916901 -9.907462 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0.091832 0.097193 0.106418 0.107832 0.108878 0.118556 0.122018 0.137958 0.141340 0.147785 0.154609 0.166306 0.174510 0.181431 0.183316 0.186809 0.191337 0.203735 0.207903 0.214019 0.223264 0.230744 0.233095 0.244615 0.245812 0.260258 0.269544 0.278469 0.286440 0.296465 0.301338 0.308092 0.319306 0.326329 0.334198 0.343591 0.345212 0.357835 0.362560 0.375934 0.378305 0.380460 0.387654 0.395342 0.412280 0.420443 0.432116 0.437364 0.455580 0.474483 0.480769 0.490449 0.527945 0.535808 0.570725 0.606643 0.609383 0.630121 0.639268 0.650394 0.664359 0.671353 0.678056 0.691088 0.699547 0.723421 0.728932 0.731476 0.742412 0.753090 0.759111 0.771627 0.781987 0.797822 0.805281 0.814116 0.817598 0.828789 0.846026 0.852685 0.863446 0.868415 0.877493 0.885816 0.906072 0.912076 0.926545 0.937485 0.939821 0.953899 0.965760 0.973483 0.976483 0.987353 0.990133 1.004405 1.006230 1.026295 1.031518 1.041070 1.054220 1.070017 1.071902 1.078596 1.085072 1.092564 1.108312 1.121320 1.127651 1.132068 1.149316 1.150949 1.158642 1.169583 1.190300 1.202501 1.226149 1.245975 1.264052 1.273110 1.310722 1.341272 1.375196 1.397508 1.467529 1.517060 1.752433 1.785580 1.837438 1.871057 1.949853 1.962924 1.972841 2.020996 2.050729 2.069355 2.109923 5.052733 5.065503 5.087836 7.265266 22.105174 22.246794 22.344904 22.407045 22.427401 22.478997 22.526895 22.595115 22.600063 22.645448 31.385591 31.508753 41.395862 41.405344 52.850738 52.874895 52.889548 52.903163 52.939915 52.952510 52.956068 52.966269 52.970841 52.979517 53.003531 191.493097 121.098240 37.166515 37.166997 37.166208 37.166263 37.166268 37.166277 37.166341 37.166345 37.166536 37.166375 37.166707 29.118276 29.118275 22.047179 22.050458 15.964909 15.960953 15.961080 15.960714 15.961456 15.958627 15.958701 15.957189 15.957854 15.957801 18.407104 17.468432 17.474539 17.478742 3.219701 3.257113 3.401222 3.501951 3.618892 3.805488 3.856713 3.875445 3.853071 3.924882 3.906923 2.606726 2.866237 2.020854 1.759288 2.339701 2.399774 1.755809 2.388573 2.439683 2.266006 1.427857 2.172809 2.446556 2.439294 2.545138 2.634920 1.477080 2.530274 2.614094 2.687323 2.390854 2.787537 2.817205 2.284373 2.224842 2.385748 2.412389 1.440036 2.984593 2.697494 2.704152 1.989659 3.120045 2.936573 1.707949 2.972106 2.354358 2.794030 3.083113 3.100580 3.200689 1.415838 3.251940 3.298623 3.346399 3.300598 3.351837 3.350999 3.166781 3.352726 1.537982 3.499869 3.534480 1.519736 3.101130 3.094104 1.124795 1.081827 1.258844 1.164758 1.320139 1.400494 2.161271 2.329685 2.442323 2.358300 1.788781 1.682082 3.193391 3.205937 3.272221 3.261088 3.168918 3.206779 3.358057 3.048336 4.272744 3.360990 3.611653 4.212572 1.453135 3.796315 3.067037 1.473116 3.314052 1.407511 1.441694 1.444846 2.825773 1.547031 1.356814 2.481237 2.200931 1.554670 2.593072 1.868543 1.220989 2.502461 1.399987 1.296793 1.356831 1.269031 1.355338 1.403027 1.790916 1.379714 1.652415 1.542743 1.738783 1.964217 1.870275 1.423715 1.986780 1.368107 2.090034 1.718440 1.844522 1.650446 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57.401229 57.390489 57.376010 57.383038 57.404403 57.391499 57.397062 57.401127 57.378309 80.074933 80.072756 105.855522 105.853865 135.444247 135.441273 135.436520 135.434573 135.434758 135.433342 135.429848 135.429328 135.430727 135.428270 135.433408 495.287154 2.134710848183D+03 PT8829.300S Wed Aug 9 21:30:57 2017 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 38 39 S F F F F F F F F F F F O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.164056 -0.085748 -0.105157 -0.083162 -0.087598 -0.093003 -0.101629 -0.096460 -0.106588 -0.109155 -0.102734 -0.113784 -0.483969 -0.509619 -0.590229 -0.071028 0.242767 -0.068392 0.244668 0.155326 -0.302099 -0.454367 -0.337631 0.339526 -0.627127 -0.638951 0.290378 0.237012 0.335720 0.225704 0.196819 0.194067 0.232947 0.244368 0.187593 0.227351 0.224420 0.234140 0.191570 0.00000 -24.35150 -24.35026 -24.34803 -24.34787 -24.34739 -24.34558 -24.34537 -18.80608 -18.80505 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 0.74110 1.22729 0.97857 1.00489 1.15824 0.56606 1.79574 1.79647 1.79730 0.21042 0.20753 0.20963 0.67307 0.71070 0.69673 0.50135 0.22558 0.46466 1.13105 0.86118 1.03431 0.92057 1.42319 1.07774 1.39898 0.48370 0.31203 0.47215 1.13105 0.86120 1.03212 0.92377 1.27981 1.40210 1.21640 0.41664 0.49562 0.38084 1.13105 0.86120 1.03310 0.91824 1.41058 1.12161 1.36985 0.47852 0.32246 0.46853 1.13104 0.86122 1.03148 0.91827 1.39072 1.29740 1.21343 0.47360 0.43478 0.38710 1.13106 0.86118 1.03397 0.92222 1.28480 1.41209 1.20258 0.42466 0.47398 0.37433 1.13105 0.86118 1.03387 0.92009 1.15198 1.35645 1.39298 0.35124 0.44342 0.47894 1.13105 0.86118 1.03401 0.92147 1.15068 1.33818 1.41236 0.34338 0.43773 0.48543 1.13105 0.86119 1.03365 0.92091 1.34082 1.40243 1.15713 0.45237 0.47498 0.35167 1.13105 0.86118 1.03604 0.90822 1.17105 1.32611 1.40717 0.35403 0.44353 0.48637 1.13105 0.86118 1.03575 0.91028 1.38999 1.11225 1.40203 0.47791 0.32425 0.47779 1.13105 0.86118 1.03490 0.91155 1.33227 1.41244 1.16000 0.44907 0.49259 0.34576 1.13289 0.85884 0.98419 1.02251 1.21018 0.88713 1.15505 0.48234 0.31215 0.44657 1.13291 0.85881 0.98707 1.01693 1.21158 0.92503 1.11216 0.48627 0.34212 0.42269 1.15952 0.83086 0.83818 0.83386 0.95908 0.96472 1.06905 0.35512 0.20159 0.34826 1.15937 0.83102 0.82962 0.71957 1.13822 0.89449 0.98238 0.33003 0.07040 0.15019 1.17471 0.81376 0.78812 0.45719 0.85282 0.73096 0.79657 0.02716 0.05933 0.03722 1.17486 0.81373 0.78305 0.57508 0.89379 0.64643 0.76953 0.07611 0.03976 0.10838 1.17471 0.81382 0.79308 0.42603 0.70686 0.88160 0.78833 0.04533 0.02923 0.05787 1.17469 0.81382 0.79365 0.44456 0.73361 0.87239 0.77629 0.05440 0.06788 0.05543 1.17434 0.81425 0.73549 0.64505 0.87404 0.87676 0.87754 0.07805 0.14841 0.13097 1.17434 0.81414 0.73018 0.61757 0.83599 0.91551 0.89630 0.05954 0.19552 0.12675 1.17435 0.81423 0.73270 0.62536 0.92657 0.79360 0.90519 0.20812 0.03967 0.12862 1.17482 0.81394 0.82344 0.27520 0.76246 0.74067 0.79940 0.08543 0.06805 0.08178 1.17430 0.81435 0.73417 0.69190 0.93639 0.93449 0.80306 0.20586 0.22399 0.10321 1.17430 0.81435 0.73468 0.68566 0.87212 0.89527 0.90656 0.17015 0.18298 0.18018 0.49883 0.20696 0.51430 0.23990 0.48473 0.17393 0.51135 0.27814 0.51147 0.28487 0.51230 0.28670 0.51309 0.25351 0.51120 0.22589 0.50978 0.30226 0.51287 0.26738 0.51523 0.26733 0.51294 0.25628 0.50849 0.29713 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 38 39 S F F F F F F F F F F F O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.034680 -0.114912 -0.139553 -0.115135 -0.139052 -0.120852 -0.121192 -0.115469 -0.126184 -0.124756 -0.122492 -0.130822 -0.491862 -0.495564 -0.560242 -0.105280 0.262152 0.119279 0.283143 0.213263 -0.354877 -0.365856 -0.348404 0.374809 -0.621713 -0.616240 0.294211 0.245797 0.341343 0.210507 0.203659 0.201000 0.233397 0.262916 0.187964 0.219749 0.217436 0.230775 0.194380 0.00000 1.85577458e+00 6.02633328e-02 1.40065220e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7169 0.1532 3.5601 5.9116 -140.2819 -160.6192 -161.7974 -2.5695 7.2942 -6.5133 13.9510 -6.3864 -7.5646 -2.5695 7.2942 -6.5133 23.2929 34.9861 33.3634 -6.2996 12.4485 28.1824 -20.1601 13.3474 26.8571 -14.2697 -9465.6308 -2295.9713 -1286.8892 68.0558 -96.8195 30.2338 -0.2636 -145.1163 52.5694 -1976.6504 -1837.9672 -617.6772 -3.6811 -28.3131 8.2669 0 -2143.0460855 7.461E-9 4.326E-5 10.3722115,-4.7481323,-5.6240792,-1.9103965,5.4230756,-4.8424426 C01 [X(C10H13F11N2O2S1)] 1.8557746 0.0602633 1.4006522 @ -0.000031203 0.000123882 -0.000158709 0.000002600 -0.000014442 -0.000001672 0.000049870 -0.000024049 -0.000042319 -0.000013894 -0.000048133 -0.000034474 -0.000034638 0.000063433 -0.000066715 -0.000051998 0.000014366 0.000026181 0.000008544 0.000003600 -0.000006651 -0.000021638 -0.000013124 -0.000004834 -0.000000710 0.000005053 -0.000020589 0.000013026 0.000019370 -0.000011664 -0.000000578 0.000001198 -0.000007481 0.000023452 0.000017751 0.000022521 -0.000022919 -0.000175601 0.000066115 0.000000122 0.000043274 0.000009554 0.000113857 0.000015167 0.000069227 0.000013928 -0.000020214 -0.000025595 -0.000063841 0.000022260 0.000063402 0.000048775 0.000001446 0.000175027 0.000012992 -0.000083653 -0.000082938 0.000062034 0.000068691 0.000009869 -0.000069985 -0.000057947 -0.000067638 0.000022116 0.000006887 0.000069447 -0.000022539 0.000047747 -0.000030823 -0.000066326 -0.000027140 -0.000013780 -0.000012333 -0.000004684 -0.000009639 -0.000003541 0.000000947 0.000008868 0.000007543 0.000020501 0.000015214 -0.000003391 0.000014543 0.000024053 0.000002586 0.000005486 0.000015563 0.000002696 -0.000005002 -0.000007087 -0.000001981 -0.000005452 -0.000011711 0.000020276 -0.000002319 0.000015551 0.000001606 -0.000004759 0.000012240 0.000004036 -0.000003785 0.000007405 0.000008752 -0.000005690 0.000000817 0.000004831 -0.000000803 0.000000540 -0.000003864 -0.000002495 0.000000383 -0.000002410 0.000003368 -0.000003901 0.000004149 0.000000320 -0.000003759 421.1666351999998 AuxInfo=1/0/N:18,17,19,20,24,4,5,2,3,6,7,8,9,10,11,12;25,26,22,21,23,15,16,13,14,1/E:(6,7)(8,9)(10,11)(12,13)(14,15,16);(1,2)(8,9)/CRV:1.3;8.1,9.1,10.3/rA:39S3FFFFFFFFFFFO1O1NNCC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;s1;;s2s3;s4s5s17;s6s7s17;s8s9s19;s15;s21;s16s22;s10s11s12s20;s16;s16;s21;s21;s15;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000110559 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H13F11N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 421.1666351999998 0 1 AuxInfo=1/0/N:18,17,19,20,24,4,5,2,3,6,7,8,9,10,11,12;25,26,22,21,23,15,16,13,14,1/E:(6,7)(8,9)(10,11)(12,13)(14,15,16);(1,2)(8,9)/CRV:1.3;8.1,9.1,10.3/rA:39S3FFFFFFFFFFFO1O1NNCC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;s1;;s2s3;s4s5s17;s6s7s17;s8s9s19;s15;s21;s16s22;s10s11s12s20;s16;s16;s21;s21;s15;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20601.inp" -scrdir="/scratch/" chk=000110559-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 000110559 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 32 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000178 0.000065 0.072822 0.026841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3170.3112196745 294 688 294 109 109 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 39 39 39 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 0 0 421.1666351999998 AuxInfo=1/0/N:18,17,19,20,24,4,5,2,3,6,7,8,9,10,11,12;25,26,22,21,23,15,16,13,14,1/E:(6,7)(8,9)(10,11)(12,13)(14,15,16);(1,2)(8,9)/CRV:1.3;8.1,9.1,10.3/rA:39S3FFFFFFFFFFFO1O1NNCC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;s1;;s2s3;s4s5s17;s6s7s17;s8s9s19;s15;s21;s16s22;s10s11s12s20;s16;s16;s21;s21;s15;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.443870 0.000000 4.468597 2.285476 0.000000 2.885127 3.629229 2.880458 0.000000 2.827417 2.723375 2.812037 2.280656 0.000000 3.168421 2.797412 3.640268 3.631175 4.273654 0.000000 4.941626 2.655574 2.791061 4.434645 4.784299 2.289615 0.000000 4.043660 4.480398 3.841602 2.738173 4.662753 2.708382 3.626923 0.000000 5.493831 4.763493 4.319619 4.613759 6.028933 2.755603 2.659394 2.282528 0.000000 6.469390 4.611893 2.997008 4.580036 5.603115 4.357564 2.852574 3.645715 2.941827 0.000000 6.705488 5.980474 4.460978 4.643114 6.417130 4.808212 4.266177 2.881952 2.666623 2.267323 0.000000 5.482220 4.679617 2.756202 2.923275 4.482606 4.443148 3.971949 2.755540 3.627414 2.275808 2.261634 0.000000 1.614273 4.579258 5.181821 3.049117 4.000746 3.284996 5.341848 3.376204 5.074677 6.543026 6.234278 5.396572 0.000000 1.614642 3.149889 4.906634 4.185904 3.554148 3.159256 4.829451 4.985015 5.867740 6.954730 7.525410 6.445267 2.854881 0.000000 1.788708 4.600070 5.462182 3.608367 3.001152 4.933055 6.517882 5.460883 7.155650 7.803053 8.023121 6.502173 2.751844 2.734635 0.000000 4.557438 7.867288 8.151731 5.401347 6.183280 7.051634 8.987428 6.396025 8.474640 9.663589 8.942299 7.919005 3.777631 5.809283 3.857263 0.000000 3.211075 1.412970 1.432329 2.443185 2.403616 2.408907 2.395571 3.249752 3.881436 3.651110 4.738257 3.333676 3.978005 3.550472 4.462674 7.240103 0.000000 2.168649 2.378593 2.434478 1.399626 1.411103 3.022456 3.833700 3.310618 4.718302 4.751214 5.328331 3.675363 3.007779 3.090912 3.103994 5.835577 1.545145 0.000000 3.762113 2.400620 2.423243 3.156393 3.869330 1.417084 1.412719 2.438194 2.389913 3.047572 3.878359 3.276502 4.020662 3.999873 5.354680 7.606651 1.575252 2.684922 0.000000 4.577444 3.894199 3.132945 3.262737 4.743142 2.397121 2.410985 1.409874 1.414977 2.456407 2.422678 2.453978 4.317199 5.182813 6.108297 7.626389 2.753444 3.463799 1.580964 0.000000 2.843251 5.591003 5.929254 3.594303 3.460263 5.809550 7.326887 5.658781 7.648253 8.131246 8.082181 6.477452 3.212891 4.123147 1.479344 3.023620 5.155203 3.629669 6.054964 6.505001 0.000000 4.017369 6.989026 7.468724 5.100606 4.928845 7.091943 8.764621 6.973797 8.986513 9.644972 9.475111 7.954235 4.190796 5.078511 2.472953 2.500255 6.651754 5.146324 7.488925 7.917672 1.546844 0.000000 4.221131 7.553484 8.158385 5.641729 5.864733 7.102621 9.038942 6.964007 8.933462 10.037183 9.628963 8.416074 3.922342 5.222356 3.120006 1.481715 7.175388 5.746637 7.726268 8.041127 2.542704 1.545657 0.000000 5.705275 4.635660 3.074227 3.660685 5.170013 3.869546 3.154788 2.414124 2.400440 1.398429 1.398026 1.399500 5.522485 6.439727 7.021159 8.470344 3.402153 4.134973 2.718197 1.573070 7.210541 8.677871 8.968378 0.000000 4.695220 8.027406 8.414305 5.735476 6.782450 6.712487 8.800950 6.080631 7.989056 9.590229 8.698019 8.028686 3.534905 5.816576 4.502300 1.479345 7.381615 6.152657 7.446278 7.359750 4.036537 3.761447 2.483916 8.355306 0.000000 5.943239 9.156372 9.237688 6.412779 7.250387 8.407988 10.262733 7.471332 9.630770 10.681698 9.811876 8.776371 5.170648 7.240789 5.089897 1.475984 8.454892 7.010104 8.862868 8.752961 4.002153 3.215987 2.470298 9.444197 2.457452 0.000000 2.827720 5.702353 5.811745 3.149487 3.733596 5.465690 7.065648 4.910109 7.020772 7.669750 7.352226 5.918597 2.648808 4.333234 2.118250 2.500402 5.032132 3.528626 5.710571 5.916932 1.108154 2.141553 2.590890 6.618573 3.353333 3.536091 0.000000 3.431351 5.566086 5.632703 3.490681 3.077444 6.194901 7.415102 5.919201 7.907068 7.982033 8.069289 6.246469 3.994516 4.675185 2.137388 3.894431 5.102251 3.586767 6.199974 6.651010 1.106817 2.213623 3.497524 7.143114 5.005626 4.636463 1.803967 0.000000 2.349862 4.462171 5.525479 4.135357 2.909445 5.311888 6.686928 6.141045 7.675194 8.110541 8.585278 6.945382 3.632226 2.782015 1.029904 4.756070 4.596084 3.377611 5.666343 6.610594 2.174736 2.976955 3.833827 7.477940 5.463252 5.914436 3.028365 2.467643 0.000000 4.909782 7.723701 7.941608 5.490170 5.431540 7.892306 9.460867 7.473248 9.591827 10.069363 9.803282 8.216494 4.985780 6.080339 3.396692 2.732424 7.277377 5.737253 8.161039 8.463331 2.158799 1.107707 2.193632 9.068999 4.176240 2.931333 2.574135 2.407208 3.849668 0.000000 4.356856 7.142374 7.850864 5.757043 5.160122 7.520315 9.147186 7.730297 9.628262 10.230891 10.254871 8.657229 4.829890 5.120567 2.640496 3.452296 7.014985 5.568305 7.954804 8.562569 2.199366 1.107413 2.189451 9.361805 4.612098 4.121004 3.065483 2.678509 2.775676 1.781303 0.000000 5.224553 8.544166 9.233165 6.748761 6.857252 8.122665 10.094348 8.054495 9.998924 11.151847 10.728839 9.527986 4.961665 6.067645 4.034558 2.163585 8.240603 6.817606 8.800453 9.139350 3.506418 2.189163 1.117333 10.083516 3.030284 2.630508 3.670187 4.363991 4.599317 2.591901 2.459457 0.000000 3.588419 6.982819 7.837688 5.497832 5.645582 6.402900 8.434902 6.603074 8.403687 9.698880 9.386856 8.277449 3.331243 4.382415 2.749841 2.111735 6.721049 5.404835 7.174889 7.606515 2.725271 2.164786 1.105274 8.680770 2.518482 3.377348 2.791719 3.801348 3.467954 3.089843 2.551722 1.786167 0.000000 3.840667 7.145612 7.693240 5.180121 6.183287 5.717323 7.869172 5.363463 7.143672 8.869419 8.107461 7.485032 2.612131 4.862793 3.960254 2.119777 6.565724 5.440359 6.551210 6.568396 3.830666 3.859646 2.708529 7.689824 1.102866 3.402444 3.167367 4.858054 4.925343 4.502847 4.627936 3.438006 2.311347 0.000000 5.502490 8.887173 9.427188 6.806066 7.735465 7.510801 9.676290 7.055391 8.851072 10.602567 9.696647 9.109375 4.405636 6.436114 5.243979 2.179726 8.334484 7.133273 8.357394 8.315247 4.874906 4.332676 2.854134 9.378031 1.118390 2.811042 4.335293 5.880745 6.134994 4.751100 5.030640 3.009449 2.831200 1.808516 0.000000 5.233553 8.387395 8.523339 5.786372 7.156115 6.885389 8.890214 5.843057 7.780414 9.397674 8.268793 7.775306 3.883951 6.467884 5.223701 2.119397 7.583414 6.416390 7.521982 7.200951 4.633014 4.531066 3.423272 8.092422 1.105059 2.674679 3.761648 5.488513 6.228257 4.780819 5.484754 3.986116 3.565440 1.782507 1.796723 0.000000 6.153299 9.216680 9.212543 6.441851 7.069705 8.789967 10.513286 7.858970 10.073457 10.844542 10.101717 8.855260 5.620312 7.474519 5.056044 2.130477 8.538775 7.034217 9.124354 9.078574 3.794189 2.900680 2.686011 9.657433 3.414423 1.104509 3.526559 4.211678 5.767544 2.265413 3.747847 2.796588 3.747548 4.232018 3.829734 3.674011 0.000000 6.355391 9.447739 9.311020 6.434698 7.579311 8.519912 10.311116 7.253234 9.430804 10.481502 9.407421 8.519843 5.393422 7.751911 5.721813 2.120944 8.605450 7.218580 8.899108 8.592553 4.590789 4.087148 3.414343 9.185580 2.692575 1.104646 3.910832 5.142021 6.612015 3.746661 5.076849 3.700672 4.210537 3.668466 3.148600 2.434036 1.783534 0.000000 6.698771 10.016664 10.240125 7.440150 8.193992 9.191901 11.143302 8.387654 10.485257 11.688524 10.793515 9.834309 5.915887 7.866235 5.810761 2.172696 9.388275 7.956528 9.754922 9.678951 4.851314 3.831809 2.847208 10.446215 2.793270 1.119452 4.494823 5.547953 6.587381 3.599743 4.552951 2.573097 3.687527 3.816566 2.685847 3.102499 1.797642 1.799299 0.000000 C10H13F11N2O2S 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 0 0 421.1666351999998 AuxInfo=1/0/N:18,17,19,20,24,4,5,2,3,6,7,8,9,10,11,12;25,26,22,21,23,15,16,13,14,1/E:(6,7)(8,9)(10,11)(12,13)(14,15,16);(1,2)(8,9)/CRV:1.3;8.1,9.1,10.3/rA:39S3FFFFFFFFFFFO1O1NNCC3CCCCCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;s1;;s2s3;s4s5s17;s6s7s17;s8s9s19;s15;s21;s16s22;s10s11s12s20;s16;s16;s21;s21;s15;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3128186 0.1058307 0.0962232 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= 17391 NPrTT= 89837 LenC2= 13696 LenP2D= 41103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.54D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2142.11667591710 -2141.77526148432 0.341414432775 -2140.59136695400 1.183894530327 -2140.78885425981 -0.197487305811 -2141.62478313303 -0.835928873217 -2142.88450355346 -1.259720420438 -2142.96778381651 -0.083280263047 -2143.00885162093 -0.041067804422 -2143.02927366632 -0.020422045389 -2143.03871790147 -0.009444235146 -2143.04347673063 -0.004758829166 -2143.04400668124 -0.000529950608 -2143.04507742164 -0.001070740398 -2143.04585013880 -0.000772717161 -2143.04589130445 -0.000041165649 -2143.04589741836 -0.000006113907 -2143.04589832579 -0.000000907438 -2143.04600255113 -0.000104225335 -2143.04600405054 -0.000001499408 -2143.04600330656 0.000000743980 -2143.04600410965 -0.000000803097 -2143.04600416034 -0.000000050686 -2143.04600416317 -0.000000002830 -2143.04600416398 -0.000000000814 -2143.04600416414 -0.000000000160 -2143.04600416413 0.000000000012 -2143.04600416416 -0.000000000027 -2143.04600416 27 2.134711480309e+03 -1.141019741838e+04 3.962128714236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 5.19D+03 6.91D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.00D+02 4.87D+00. 117 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.65D+00 1.89D-01. 117 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.33D-03 3.50D-03. 90 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 6.04D-07 6.48D-05. 20 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 7.63D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.60D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.302 -45.667 179.584 3.085 0.238 146.236 556.683 -127.481 405.498 -0.097 -14.945 309.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5654.300S Wed Aug 9 21:54:42 2017 -88.33455 -24.35568 -24.35416 -24.35415 -24.35388 -24.35151 -24.35027 -24.34803 -24.34786 -24.34740 -24.34557 -24.34534 -18.80606 -18.80503 -14.07187 -13.99645 -10.21067 -10.16348 -10.16265 -10.15920 -10.14038 -9.95829 -9.92776 -9.91802 -9.91690 -9.90746 -7.92560 -5.94557 -5.94425 -5.94218 -1.24887 -1.22636 -1.21680 -1.20558 -1.19298 -1.16966 -1.16550 -1.16205 -1.15956 -1.15394 -1.15074 -1.01576 -0.92359 -0.87154 -0.83968 -0.81153 -0.77097 -0.72646 -0.71541 -0.67328 -0.65926 -0.63954 -0.62912 -0.61846 -0.59353 -0.58330 -0.58127 -0.57696 -0.57057 -0.56656 -0.55895 -0.54533 -0.54244 -0.53085 -0.52643 -0.52477 -0.51761 -0.48774 -0.47172 -0.44838 -0.44677 -0.44258 -0.43916 -0.43689 -0.43489 -0.43178 -0.42620 -0.42441 -0.42014 -0.41603 -0.41474 -0.41355 -0.41228 -0.40812 -0.40765 -0.40446 -0.40204 -0.39917 -0.39584 -0.39277 -0.39129 -0.39109 -0.38799 -0.38481 -0.37366 -0.37199 -0.35507 -0.34969 -0.34550 -0.33886 -0.32530 -0.31412 -0.30881 -0.29330 -0.27880 -0.27505 -0.27426 -0.25697 -0.16771 -0.15733 -0.09444 -0.09251 -0.07586 -0.06212 -0.05813 -0.03807 -0.01820 -0.00052 0.01061 0.01602 0.02689 0.04187 0.05229 0.07307 0.07425 0.07555 0.08409 0.09184 0.09720 0.10642 0.10783 0.10888 0.11856 0.12203 0.13797 0.14134 0.14779 0.15461 0.16630 0.17451 0.18144 0.18332 0.18681 0.19135 0.20375 0.20792 0.21402 0.22327 0.23075 0.23311 0.24466 0.24581 0.26028 0.26963 0.27849 0.28649 0.29646 0.30137 0.30812 0.31932 0.32633 0.33422 0.34360 0.34520 0.35790 0.36260 0.37594 0.37832 0.38047 0.38766 0.39537 0.41228 0.42046 0.43213 0.43739 0.45560 0.47452 0.48079 0.49046 0.52794 0.53581 0.57073 0.60667 0.60939 0.63012 0.63927 0.65039 0.66437 0.67140 0.67810 0.69109 0.69955 0.72344 0.72894 0.73148 0.74241 0.75309 0.75911 0.77163 0.78201 0.79784 0.80528 0.81411 0.81758 0.82880 0.84603 0.85270 0.86348 0.86842 0.87753 0.88583 0.90611 0.91209 0.92655 0.93750 0.93982 0.95392 0.96577 0.97345 0.97649 0.98731 0.99020 1.00441 1.00624 1.02630 1.03152 1.04109 1.05422 1.07000 1.07188 1.07860 1.08508 1.09257 1.10831 1.12132 1.12765 1.13208 1.14932 1.15096 1.15864 1.16958 1.19030 1.20249 1.22615 1.24597 1.26406 1.27311 1.31070 1.34128 1.37520 1.39754 1.46754 1.51707 1.75244 1.78558 1.83741 1.87107 1.94984 1.96295 1.97285 2.02102 2.05073 2.06933 2.10991 5.05276 5.06552 5.08785 7.26530 22.10517 22.24680 22.34491 22.40705 22.42742 22.47900 22.52689 22.59511 22.60007 22.64545 31.38559 31.50876 41.39588 41.40536 52.85074 52.87489 52.88954 52.90316 52.93992 52.95252 52.95607 52.96627 52.97084 52.97952 53.00353 191.49312 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 38 39 S F F F F F F F F F F F O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.035010 -0.114913 -0.139585 -0.115185 -0.139065 -0.120902 -0.121168 -0.115520 -0.126181 -0.124749 -0.122502 -0.130848 -0.491922 -0.495696 -0.560417 -0.105340 0.261867 0.119474 0.283347 0.213369 -0.354974 -0.365600 -0.348464 0.374780 -0.621671 -0.616216 0.294226 0.245823 0.341355 0.210461 0.203618 0.200967 0.233410 0.262921 0.187974 0.219733 0.217436 0.230761 0.194383 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 21 22 23 24 25 26 S F F F F F F F F F F F O O N N C C C C C C C C C C 1.035010 -0.114913 -0.139585 -0.115185 -0.139065 -0.120902 -0.121168 -0.115520 -0.126181 -0.124749 -0.122502 -0.130848 -0.491922 -0.495696 -0.219062 -0.105340 0.261867 0.119474 0.283347 0.213369 0.185075 0.048479 0.085913 0.374780 0.048958 0.026364 0.00000 -1.90602368e+00 -4.46607618e-02 -1.33164617e+00 2.80302103e+02 -4.56666387e+01 1.79583691e+02 3.08481154e+00 2.38461731e-01 1.46236202e+02 -9.4949 -4.2529 -3.6404 -0.0014 -0.0013 -0.0009 9.8921 14.0275 24.0683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7253 13.9913 24.0372 27.5004 42.3409 48.8011 53.5131 64.9552 78.0909 93.3632 101.6262 115.3159 121.7496 135.8689 137.8107 155.8417 170.3349 175.6183 195.9161 216.2004 222.4207 226.0564 234.0243 238.1046 247.4127 255.8812 273.7467 275.8160 286.2407 290.1601 301.0047 307.7680 316.2471 328.9559 363.3598 381.1079 382.5880 402.5479 403.7043 407.3436 420.1562 425.6675 433.9160 461.6570 514.5973 517.4708 535.2920 553.9823 572.8144 587.0339 653.9270 678.4283 735.1542 773.3418 829.5246 837.3260 849.5471 878.0196 923.0602 943.9944 968.7166 972.9335 982.8616 992.8768 1022.4143 1032.1358 1036.9666 1044.4511 1050.1985 1051.3823 1066.8291 1074.7666 1078.4803 1084.8218 1091.3597 1114.3246 1131.5370 1142.0047 1157.1024 1169.6713 1193.9908 1197.4365 1259.3019 1270.0582 1293.0114 1329.7861 1336.4064 1357.4290 1362.6072 1420.9403 1439.4255 1450.3769 1464.5932 1466.4473 1470.3145 1474.1996 1479.2442 1485.2816 2859.8601 2870.6371 2887.3187 2972.6083 2990.7363 3023.9818 3028.1661 3037.6410 3044.3348 3053.8932 3079.5267 3090.2158 3470.6748 6.1483 6.2740 6.2946 7.2970 8.6570 4.9002 15.5590 3.3128 12.6417 14.1343 4.0160 12.3286 12.1837 8.4366 9.0634 11.9685 3.4479 8.4824 13.0539 11.4097 1.1521 1.6088 9.6214 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