Gaussian 09 GINC-KIMIK2023 CBGUSER 000106170 EM64L-G09RevD.01 4-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 396.2920999999997 0 1 AuxInfo=1/0/N:29,24,25,22,23,15,16,13,14,26,28,19,17,12,11,18,27,20,21,7,8,9,10,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7;s8;s1;s7;s11;s11;s12s13;s12s14;s8;s9;;s10;s5s18s20;s17;s17;s19s22;s19s23;s18;s6s20;s26s27;s19;s13;s14;s15;s16;s7;s22;s23;s24;s25;s26;s8;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13511.inp" -scrdir="/scratch/" chk=000106170.chk nprocshared=4 mem=7GB #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 000106170 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 22 22 23 23 24 25 26 26 27 28 29 29 29 2 3 4 11 45 21 27 9 12 34 10 17 40 18 20 13 14 15 16 15 30 16 31 32 33 22 23 21 26 24 25 29 21 27 24 35 25 36 37 38 28 39 28 41 42 43 44 1.635 1.4557 1.4547 1.7459 0.9861 1.2172 1.2195 1.3472 1.4038 1.0131 1.3469 1.4036 1.0132 1.2893 1.2903 1.3949 1.3948 1.398 1.3981 1.3949 1.0863 1.3949 1.0864 1.0872 1.0869 1.3983 1.3983 1.5003 1.483 1.3948 1.3949 1.4913 1.4946 1.497 1.3949 1.0872 1.3949 1.0868 1.0869 1.0869 1.3391 1.0836 1.48 1.0855 1.0954 1.0955 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 2 2 2 3 3 4 1 9 9 12 10 10 17 7 8 1 1 13 7 7 15 11 11 15 11 11 16 12 12 13 12 12 14 8 8 22 9 9 21 24 24 25 10 10 21 5 5 18 17 17 24 17 17 25 19 19 22 19 19 23 18 18 28 6 6 20 26 26 27 19 19 19 42 42 43 1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 4 11 4 11 11 45 12 34 34 17 40 40 18 20 13 14 14 15 16 16 15 30 30 16 31 31 13 32 32 14 33 33 22 23 23 21 26 26 25 29 29 21 27 27 18 20 20 24 35 35 25 36 36 22 37 37 23 38 38 28 39 39 20 28 28 27 41 41 42 43 44 43 44 44 106.9474 108.0773 105.2276 120.649 107.998 106.9574 115.3849 120.7932 121.3073 116.9667 120.7599 121.2485 117.0142 113.4055 113.3733 120.0144 119.988 119.9975 120.2314 120.2242 119.5443 120.0028 121.3214 118.6741 119.9988 121.2539 118.7459 120.2254 120.5358 119.2388 120.2312 121.7746 117.9942 120.2535 120.2301 119.5164 118.1042 125.1218 116.774 120.0013 119.9895 120.0092 119.2509 120.6071 120.142 120.4645 120.2568 119.2788 120.2383 120.5237 119.2379 120.2403 121.7699 117.9898 120.0034 120.6872 119.3093 120.0002 120.6647 119.335 123.6266 120.2524 116.1053 119.9373 123.5154 116.5472 123.6314 120.0552 116.3112 111.148 111.1521 110.0784 106.9827 108.6901 108.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 4 11 2 2 3 3 4 4 12 34 9 9 34 34 17 40 10 10 40 40 7 7 8 8 1 1 14 14 1 1 13 13 7 7 16 16 7 7 15 15 11 11 30 30 11 11 31 31 8 8 23 23 8 8 22 22 9 9 26 26 9 9 21 21 25 25 29 29 24 24 29 29 24 24 24 25 25 25 10 10 27 27 10 10 21 21 17 17 35 35 17 17 36 36 18 18 39 39 6 6 20 20 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 2 2 2 11 11 11 11 11 11 9 9 12 12 12 12 10 10 17 17 17 17 18 18 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 21 21 21 21 26 26 26 26 24 24 24 24 25 25 25 25 29 29 29 29 29 29 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 45 45 45 13 14 13 14 13 14 18 18 15 16 15 16 20 20 22 23 22 23 21 26 21 27 15 30 15 30 16 31 16 31 13 32 13 32 14 33 14 33 12 32 12 32 12 33 12 33 24 35 24 35 25 36 25 36 5 20 5 20 28 39 28 39 22 37 22 37 23 38 23 38 42 43 44 42 43 44 5 18 5 18 6 28 6 28 19 37 19 37 19 38 19 38 27 41 27 41 26 41 26 41 -52.8479 175.8478 61.8425 90.0062 -90.0131 -156.035 23.9457 -24.7786 155.2021 -149.9963 41.3915 -179.8858 0.1236 -10.7965 169.2129 -150.0 41.6486 -179.8893 0.1503 -11.0614 168.9782 179.9735 0.0012 -179.9349 -0.0056 179.9974 -0.4949 0.0167 179.5244 -179.9869 0.458 -0.0062 -179.5613 -179.9741 0.0855 0.0167 -179.9238 179.9846 -0.102 -0.0061 179.9072 -0.022 179.9192 -179.5426 0.3986 0.0009 -179.9157 179.5671 -0.3495 -179.9588 -0.0405 0.002 179.9202 179.961 0.0122 0.0003 -179.9485 0.0253 -179.9548 179.9999 0.0198 179.9514 1.4501 -0.0213 -178.5226 0.0044 -179.8707 -179.9911 0.1338 -0.0022 179.8879 179.9933 -0.1166 30.6105 149.6537 -89.8682 -149.385 -30.3418 90.1362 -0.0517 179.9284 -179.9814 -0.0012 0.1266 -179.9457 -179.9447 -0.017 -0.0043 179.8725 -179.9236 -0.0468 -0.0001 -179.8917 179.9506 0.059 0.0024 -179.4484 178.5607 -0.8901 179.942 -0.5882 0.0171 179.4869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 14730 LenP2D= 45383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.85D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00119 0.00216 0.00536 0.00902 0.01242 0.01449 0.01546 0.01563 0.01625 0.01690 0.01759 0.01817 0.01948 0.01973 0.02009 0.02017 0.02055 0.02116 0.02133 0.02135 0.02137 0.02146 0.02148 0.02151 0.02154 0.02158 0.02170 0.02185 0.02270 0.02327 0.02430 0.02645 0.03130 0.03500 0.03756 0.04311 0.06951 0.07221 0.08951 0.09697 0.11405 0.12145 0.13823 0.15479 0.15682 0.15761 0.15854 0.15976 0.15994 0.15998 0.16000 0.16002 0.16003 0.16015 0.16026 0.16044 0.16089 0.16273 0.17367 0.19094 0.20907 0.21780 0.22022 0.22079 0.22240 0.22563 0.22924 0.23153 0.23325 0.23990 0.24098 0.24506 0.24629 0.24742 0.24953 0.25030 0.25074 0.25179 0.25738 0.27741 0.28266 0.30390 0.31232 0.32662 0.33403 0.33757 0.34146 0.34206 0.34413 0.34707 0.34834 0.35138 0.35161 0.35180 0.35194 0.35203 0.35239 0.35261 0.35303 0.35547 0.36381 0.39262 0.41846 0.42297 0.42350 0.43098 0.43860 0.44804 0.45065 0.45544 0.46021 0.46199 0.46246 0.46377 0.46413 0.46463 0.47499 0.49950 0.50752 0.54436 0.56150 0.57256 0.62447 0.72747 0.80018 0.87904 0.96706 1.01246 RFO step: Lambda=-4.92275780D-08. 1 2 0.00107246 0.00000065 0.00000038 0.00000007 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A73 A74 A75 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.51674 3.05768 3.05898 3.51664 1.89286 2.39094 2.46376 2.55045 2.66998 1.94791 2.51973 2.67759 1.99655 2.53394 2.57578 2.65490 2.65876 2.68492 2.68641 2.65837 2.06749 2.65599 2.06786 2.07190 2.06431 2.67746 2.68195 2.87092 2.75195 2.68018 2.69113 2.86718 2.82718 2.77574 2.66477 2.07224 2.65472 2.06620 2.07099 2.07238 2.59801 2.07687 2.77135 2.06908 2.08461 2.09024 2.09112 1.89008 1.89217 1.67641 2.10671 1.92788 1.92068 1.87526 2.08999 2.14396 2.04924 2.10058 2.04344 2.13916 2.11968 2.07344 2.05929 2.06632 2.15752 2.06707 2.10404 2.11205 2.05646 2.10638 2.12021 2.06617 2.10339 2.11351 2.09196 2.10341 2.08781 2.08217 2.07784 2.12318 2.06148 2.12084 2.10087 1.98828 2.19819 2.09672 2.06025 2.11761 2.10532 2.00211 2.15354 2.12754 2.12194 2.14626 2.01498 2.08636 2.09671 2.10012 2.07907 2.07746 2.12665 2.11575 2.08579 2.08164 2.12406 2.08031 2.07881 2.13268 2.09873 2.05178 2.12544 2.09264 2.06510 2.12927 2.12768 2.02624 1.94858 1.94200 1.94085 1.88232 1.88046 1.86608 1.10104 -1.21329 3.08911 1.59190 -1.56098 -2.73452 0.39578 -0.36524 2.76506 3.14027 -0.00353 3.13046 -0.00519 -0.00904 3.13850 3.13693 -0.00209 -3.14005 0.00047 -0.00117 3.13935 3.13664 -0.00494 3.14047 -0.00165 3.12616 0.00172 -0.00351 -3.12795 -3.12557 -0.00090 0.00405 3.12872 3.13912 0.00010 -0.00844 3.13573 -3.13876 -0.00056 0.00892 -3.13606 0.00556 -3.13859 3.12985 -0.01430 -0.00656 3.13851 -3.13114 0.01394 3.14035 -0.00032 -0.00018 -3.14085 -3.14039 0.00050 0.00010 3.14099 0.01284 -3.12825 -3.12876 0.01333 3.13506 -0.00917 -0.00653 3.13243 -0.00062 3.14056 3.13858 -0.00342 0.00055 -3.14059 -3.13868 0.00337 0.04697 2.15101 -2.05392 -3.09707 -0.99303 1.08523 -0.01265 3.12844 3.12947 -0.01263 0.00541 -3.13606 -3.13676 0.00496 0.00045 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0.00038 -0.00020 -0.00020 -0.00018 -0.00018 -0.00018 -0.00017 0.00018 0.00004 0.00002 0.00003 0.00015 0.00016 -0.00001 -0.00003 0.00021 0.00025 0.00023 0.00027 -0.00007 0.00001 0.00013 0.00011 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00013 -0.00008 -0.00016 0.00004 0.00008 0.00008 0.00012 0.00013 0.00015 0.00005 0.00008 -0.00017 -0.00021 -0.00008 -0.00012 0.00013 0.00020 0.00037 0.00044 -0.00013 -0.00021 -0.00038 -0.00046 -0.00374 -0.00393 -0.00393 -0.00349 -0.00368 -0.00368 0.00003 0.00000 0.00005 0.00002 -0.00007 -0.00010 -0.00009 -0.00012 -0.00002 -0.00009 0.00006 -0.00001 0.00003 0.00011 -0.00001 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00009 0.00009 0.00012 0.00011 0.00008 0.00010 -0.00004 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00005 0.00004 -0.00001 0.00001 -0.00001 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0.00021 0.00030 0.00029 0.00003 0.00036 0.00038 0.00064 0.00065 0.00008 -0.00015 -0.00007 0.00014 -0.00013 -0.00010 -0.00008 -0.00006 0.00017 0.00006 0.00013 0.00001 0.00019 0.00017 0.00010 0.00007 -0.00015 -0.00019 -0.00005 -0.00009 -0.00003 0.00000 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 0.00010 -0.00004 0.00006 -0.00006 0.00004 -0.00002 -0.00006 -0.00001 -0.00005 0.00043 0.00049 0.00065 0.00071 -0.00034 -0.00019 -0.00059 -0.00044 -0.00005 -0.00007 0.00000 -0.00002 -0.00002 0.00007 -0.00007 0.00002 0.00223 0.00221 0.00233 0.00228 0.00226 0.00238 -0.00012 -0.00018 -0.00033 -0.00038 -0.00024 -0.00030 -0.00002 -0.00008 0.00009 0.00011 -0.00002 0.00001 0.00005 -0.00004 0.00009 0.00000 0.00009 0.00019 -0.00005 0.00004 0.00019 0.00009 0.00025 0.00016 0.00018 0.00020 -0.00010 0.00002 0.00002 0.00001 -0.00011 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00002 0.00002 0.00008 -0.00007 0.00000 0.00001 0.00006 -0.00007 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00005 0.00014 -0.00018 0.00007 0.00006 -0.00018 0.00009 -0.00008 0.00000 0.00005 -0.00005 -0.00003 0.00006 -0.00003 0.00015 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00015 0.00016 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00004 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00008 -0.00004 0.00015 -0.00010 0.00004 0.00004 0.00137 0.00132 0.00124 -0.00055 -0.00059 -0.00041 -0.00044 -0.00040 -0.00044 -0.00002 -0.00004 0.00034 0.00044 0.00036 0.00046 0.00028 0.00000 0.00057 0.00063 0.00087 0.00093 0.00001 -0.00014 0.00006 0.00025 -0.00014 -0.00012 -0.00010 -0.00008 0.00018 0.00006 0.00014 0.00002 0.00022 0.00020 0.00012 0.00010 -0.00017 -0.00021 -0.00007 -0.00011 -0.00004 -0.00002 -0.00006 -0.00004 -0.00005 -0.00002 0.00007 0.00010 -0.00008 -0.00006 -0.00014 -0.00012 0.00001 0.00001 0.00007 0.00007 0.00056 0.00064 0.00070 0.00078 -0.00051 -0.00040 -0.00067 -0.00056 0.00008 0.00012 0.00038 0.00042 -0.00015 -0.00015 -0.00045 -0.00044 -0.00151 -0.00173 -0.00161 -0.00121 -0.00142 -0.00130 -0.00009 -0.00018 -0.00028 -0.00036 -0.00031 -0.00040 -0.00011 -0.00020 0.00006 0.00002 0.00004 0.00000 0.00008 0.00008 0.00008 0.00007 0.00007 0.00017 -0.00004 0.00007 0.00028 0.00018 0.00037 0.00027 3.51692 3.05788 3.05888 3.51666 1.89288 2.39095 2.46365 2.55042 2.66999 1.94792 2.51974 2.67756 1.99655 2.53396 2.57573 2.65491 2.65875 2.68492 2.68640 2.65836 2.06750 2.65599 2.06786 2.07190 2.06431 2.67751 2.68190 2.87091 2.75196 2.68026 2.69106 2.86718 2.82719 2.77580 2.66470 2.07224 2.65478 2.06620 2.07100 2.07239 2.59800 2.07687 2.77136 2.06909 2.08462 2.09028 2.09107 1.89023 1.89199 1.67649 2.10677 1.92771 1.92077 1.87518 2.08999 2.14401 2.04919 2.10055 2.04350 2.13913 2.11983 2.07346 2.05928 2.06630 2.15754 2.06706 2.10403 2.11208 2.05645 2.10639 2.12021 2.06615 2.10337 2.11354 2.09195 2.10342 2.08782 2.08216 2.07783 2.12319 2.06141 2.12091 2.10087 1.98827 2.19821 2.09671 2.06024 2.11747 2.10547 2.00211 2.15352 2.12755 2.12195 2.14626 2.01497 2.08636 2.09667 2.10016 2.07907 2.07750 2.12661 2.11576 2.08574 2.08168 2.12407 2.08035 2.07877 2.13270 2.09873 2.05175 2.12543 2.09268 2.06508 2.12927 2.12766 2.02625 1.94850 1.94196 1.94100 1.88222 1.88050 1.86612 1.10241 -1.21196 3.09035 1.59136 -1.56157 -2.73493 0.39534 -0.36564 2.76462 3.14025 -0.00357 3.13080 -0.00475 -0.00868 3.13895 3.13722 -0.00209 -3.13947 0.00110 -0.00030 3.14027 3.13665 -0.00509 3.14053 -0.00141 3.12602 0.00160 -0.00360 -3.12802 -3.12539 -0.00083 0.00419 3.12875 3.13933 0.00031 -0.00832 3.13583 -3.13894 -0.00077 0.00885 -3.13617 0.00552 -3.13862 3.12980 -0.01434 -0.00662 3.13849 -3.13107 0.01404 3.14027 -0.00039 -0.00032 -3.14097 -3.14038 0.00051 0.00017 3.14106 0.01340 -3.12761 -3.12806 0.01412 3.13455 -0.00957 -0.00720 3.13187 -0.00054 3.14068 3.13896 -0.00299 0.00040 -3.14074 -3.13913 0.00292 0.04545 2.14928 -2.05553 -3.09828 -0.99445 1.08393 -0.01274 3.12826 3.12919 -0.01299 0.00510 -3.13646 -3.13686 0.00476 0.00051 -3.14072 3.14116 -0.00006 -0.00021 3.14092 -3.14109 0.00005 -0.00197 3.13998 -3.14110 0.00085 -3.13829 0.00297 0.00327 -3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.006053 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.532749e-08 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 22 22 23 23 24 25 26 26 27 28 29 29 29 2 3 4 11 45 21 27 9 12 34 10 17 40 18 20 13 14 15 16 15 30 16 31 32 33 22 23 21 26 24 25 29 21 27 24 35 25 36 37 38 28 39 28 41 42 43 44 1.861 1.6181 1.6187 1.8609 1.0017 1.2652 1.3038 1.3496 1.4129 1.0308 1.3334 1.4169 1.0565 1.3409 1.363 1.4049 1.407 1.4208 1.4216 1.4067 1.0941 1.4055 1.0943 1.0964 1.0924 1.4169 1.4192 1.5192 1.4563 1.4183 1.4241 1.5172 1.4961 1.4689 1.4101 1.0966 1.4048 1.0934 1.0959 1.0967 1.3748 1.099 1.4665 1.0949 1.1031 1.1061 1.1066 -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 = -0.0001|-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 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 A73 A74 A75 2 2 2 3 3 4 1 9 9 12 10 10 17 7 8 1 1 13 7 7 15 11 11 15 11 11 16 12 12 13 12 12 14 8 8 22 9 9 21 24 24 25 10 10 21 5 5 18 17 17 24 17 17 25 19 19 22 19 19 23 18 18 28 6 6 20 26 26 27 19 19 19 42 42 43 1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 4 11 4 11 11 45 12 34 34 17 40 40 18 20 13 14 14 15 16 16 15 30 30 16 31 31 13 32 32 14 33 33 22 23 23 21 26 26 25 29 29 21 27 27 18 20 20 24 35 35 25 36 36 22 37 37 23 38 38 28 39 39 20 28 28 27 41 41 42 43 44 43 44 44 108.2939 108.4134 96.0515 120.7058 110.4596 110.0469 107.4444 119.7474 122.8399 117.4126 120.3545 117.0807 122.5646 121.4488 118.7991 117.9887 118.3913 123.6167 118.4345 120.5528 121.0118 117.8268 120.6868 121.4789 118.3826 120.5151 121.095 119.8607 120.5164 119.6227 119.2993 119.0513 121.6491 118.114 121.5152 120.3707 113.92 125.9468 120.1331 118.0438 121.3303 120.6258 114.7122 123.3888 121.899 121.5784 122.9715 115.4501 119.5397 120.1324 120.3278 119.1221 119.03 121.8479 121.2238 119.5072 119.269 121.6998 119.1929 119.1073 122.1935 120.2482 117.5582 121.779 119.8996 118.3214 121.9983 121.9069 116.0948 111.6453 111.2682 111.2028 107.8491 107.7426 106.9187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 4 11 2 2 3 3 4 4 12 34 9 9 34 34 17 40 10 10 40 40 7 7 8 8 1 1 14 14 1 1 13 13 7 7 16 16 7 7 15 15 11 11 30 30 11 11 31 31 8 8 23 23 8 8 22 22 9 9 26 26 9 9 21 21 25 25 29 29 24 24 29 29 24 24 24 25 25 25 10 10 27 27 10 10 21 21 17 17 35 35 17 17 36 36 18 18 39 39 6 6 20 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 2 2 2 11 11 11 11 11 11 9 9 12 12 12 12 10 10 17 17 17 17 18 18 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 21 21 21 21 26 26 26 26 24 24 24 24 25 25 25 25 29 29 29 29 29 29 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 45 45 45 13 14 13 14 13 14 18 18 15 16 15 16 20 20 22 23 22 23 21 26 21 27 15 30 15 30 16 31 16 31 13 32 13 32 14 33 14 33 12 32 12 32 12 33 12 33 24 35 24 35 25 36 25 36 5 20 5 20 28 39 28 39 22 37 22 37 23 38 23 38 42 43 44 42 43 44 5 18 5 18 6 28 6 28 19 37 19 37 19 38 19 38 27 41 27 41 26 41 26 63.0852 -69.5161 176.9929 91.2094 -89.4375 -156.6764 22.6766 -20.9269 158.4262 179.9244 -0.2023 179.3624 -0.2974 -0.5177 179.8225 179.7329 -0.1198 -179.9115 0.0269 -0.067 179.8713 179.7164 -0.2832 179.9357 -0.0948 179.1156 0.0984 -0.201 -179.2182 -179.0822 -0.0514 0.2319 179.2626 179.8581 0.006 -0.4837 179.6641 -179.8379 -0.0321 0.5112 -179.683 0.3183 -179.8282 179.3273 -0.8192 -0.376 179.8234 -179.4009 0.7985 179.9289 -0.0185 -0.0102 -179.9575 -179.9311 0.0287 0.0058 179.9656 0.7356 -179.2358 -179.2648 0.7638 179.6256 -0.5252 -0.3739 179.4753 -0.0358 179.9408 179.8277 -0.1957 0.0315 -179.9427 -179.833 0.1929 2.691 123.2439 -117.6809 -177.449 -56.8962 62.179 -0.7246 179.2463 179.3053 -0.7237 0.3097 -179.6833 -179.7229 0.2842 0.0257 -179.951 179.9729 -0.0037 -0.0169 179.9573 -179.9755 -0.0013 -0.1167 179.8977 -179.9698 0.0446 -179.8267 0.1597 0.1664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 396.2920999999997 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6.266155 11.462539 6.956817 15.763231 13.709682 16.076366 14.484248 15.084094 13.379754 4.870952 10.632886 2.177849 8.300670 9.158216 4.519868 4.197194 3.309586 2.859170 11.177029 9.060223 10.510505 1.106108 17.130574 14.426966 15.443576 12.352793 13.244183 5.431620 4.963382 3.565451 2.777164 12.269326 6.941515 11.130640 1.785599 0.000000 17.312332 17.503451 17.081902 18.613132 8.881944 8.626937 12.820668 6.262696 11.491941 6.967279 15.812589 13.747740 16.121522 14.532976 15.123996 13.423332 4.868119 10.652799 2.177381 8.309338 9.177770 4.494716 4.219206 3.277484 2.893275 11.186928 9.057516 10.510256 1.106573 17.177809 14.480538 15.480066 12.395511 13.270415 5.395751 4.997376 3.514168 2.841807 12.278995 6.927589 11.123326 1.784765 1.777744 0.000000 2.363087 1.001658 3.011409 3.063896 10.010343 13.720457 7.518638 13.953617 8.258194 12.658169 3.664301 6.168856 4.431498 4.392855 5.664443 5.636653 14.911641 9.555250 17.083712 11.830935 10.385235 16.262710 14.649347 17.282471 15.783906 10.340278 12.433941 11.689077 18.310106 4.373729 4.300763 6.433666 6.404172 8.022723 16.572769 13.643360 18.316257 15.728723 9.971957 14.288185 12.355823 19.232348 18.446736 18.310035 0.000000 0.3986359 0.0378192 0.0348741 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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 14509 LenP2D= 44340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.06D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1723.87422127674 -1724.05754276292 -0.183321486179 -1723.93008953663 0.127453226288 -1722.07840996989 1.851679566734 -1722.07841700425 -0.000007034357 -1722.35902023324 -0.280603228986 -1722.95243262641 -0.593412393177 -1713.49217062725 9.460261999160 -1723.39306408550 -9.900893458252 -1724.30425296869 -0.911188883184 -1723.87243515467 0.431817814018 -1724.49668213197 -0.624246977299 -1724.67138052447 -0.174698392498 -1724.68213571543 -0.010755190965 -1724.69569034294 -0.013554627506 -1724.69701756336 -0.001327220422 -1724.69715265227 -0.000135088914 -1724.69716403708 -0.000011384802 -1724.69716936464 -0.000005327560 -1724.69716987820 -0.000000513563 -1724.69716995868 -0.000000080484 -1724.69717000970 -0.000000051014 -1724.69717001278 -0.000000003080 -1724.69717001332 -0.000000000546 -1724.69717001314 0.000000000187 -1724.69717001312 0.000000000014 -1724.69717001 26 1.720771110749e+03 -9.194054811627e+03 3.172936095999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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. -3.07549371e+00 -1.43162473e+00 -1.40166751e+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 40 41 42 43 44 45 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069057497 -0.007878705 -0.041811389 0.034550309 0.026491106 -0.076545142 -0.004713229 0.120221770 0.120309569 0.091718908 -0.133357667 0.015433395 0.006544427 0.075734809 -0.001336079 -0.059198490 -0.075460148 0.019655485 0.038739824 0.002390945 -0.009529989 -0.035610508 0.037158299 0.016080925 0.028063088 0.022773789 0.010031835 -0.049561357 0.028152972 -0.015381390 -0.037138580 -0.009044162 -0.014891238 -0.016291087 0.005021485 -0.008524410 0.002428318 -0.010813739 -0.005274759 -0.005045512 0.007840137 0.000260748 0.005513155 -0.010275850 -0.003798644 0.000206011 0.018175284 0.009556114 0.011211586 0.012379270 0.007294360 -0.062035631 -0.043517126 0.002696925 -0.017326291 0.006757335 -0.001688988 0.070238104 -0.051922293 0.008587498 -0.010445467 -0.042112771 0.001164244 -0.002662296 -0.014441333 0.007521319 0.003445201 0.018222488 -0.011508912 0.003865397 -0.008903036 0.003812680 0.010858432 0.000993816 -0.000111769 0.022499942 0.022626587 -0.006582269 0.081591250 0.046108055 -0.019086817 -0.031516746 -0.008235992 -0.000087778 -0.007150069 0.004118480 0.001749920 0.006218728 -0.002042075 0.001135624 0.002905024 0.004339320 0.004132485 -0.001124169 -0.005749773 -0.002425703 -0.006412049 -0.001231691 -0.001073132 -0.003035088 -0.012558610 -0.001068461 0.002157199 -0.006138563 0.002899869 0.007421544 -0.001836590 0.001522403 -0.005218558 -0.002277340 0.000998243 -0.001621278 0.005216125 -0.002044279 0.008429153 -0.003552533 0.001437456 0.001793806 -0.013994990 -0.006435169 -0.002695270 -0.007456231 0.001683339 -0.005527839 -0.003057181 0.001422633 -0.000997295 0.005678911 -0.002515268 -0.005458627 -0.000392958 -0.007098903 -0.000556473 0.005850372 -0.000566582 0.133357667 0.030644896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1724.84247585003 -1724.84252665810 -0.000050808070 -1724.84252702948 -0.000000371378 -1724.84252613590 0.000000893579 -1724.84264396494 -0.000117829042 -1724.84264977742 -0.000005812482 -1724.84263610472 0.000013672705 -1724.84265278241 -0.000016677693 -1724.84265406952 -0.000001287109 -1724.84265409055 -0.000000021033 -1724.84265409068 -0.000000000122 -1724.84265409084 -0.000000000160 -1724.84265409086 -0.000000000020 -1724.84265409078 0.000000000076 -1724.84265409 14 1.717666569326e+03 -9.050773998668e+03 3.103819160648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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. (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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74107 1.22733 0.97812 1.00478 1.16390 0.53951 1.79797 1.79708 1.79486 0.20863 0.20792 0.21027 0.71577 0.71315 0.65860 0.44682 0.31821 0.48116 1.13266 0.85919 0.96528 0.95935 1.14143 1.25532 0.93917 0.42691 0.51622 0.37255 1.13289 0.85885 0.98465 1.01203 1.23218 0.87738 1.14565 0.49545 0.31323 0.44889 1.13288 0.85885 0.98426 1.01149 1.03267 1.08102 1.14240 0.39326 0.41940 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-0.000001075 0.000006201 0.000000674 -0.000004908 -0.000005169 -0.000001440 -0.000001382 -0.000015153 -0.000000738 -0.000008592 0.000001716 0.000000817 0.000005211 -0.000002072 -0.000002673 0.000004810 -0.000009817 -0.000001725 0.000002818 -0.000001979 -0.000010493 0.000008597 0.000007631 0.000000361 -0.000002094 396.2920999999997 AuxInfo=1/0/N:29,24,25,22,23,15,16,13,14,26,28,19,17,12,11,18,27,20,21,7,8,9,10,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7;s8;s1;s7;s11;s11;s12s13;s12s14;s8;s9;;s10;s5s18s20;s17;s17;s19s22;s19s23;s18;s6s20;s26s27;s19;s13;s14;s15;s16;s7;s22;s23;s24;s25;s26;s8;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000106170 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H16N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2920999999997 0 1 AuxInfo=1/0/N:29,24,25,22,23,15,16,13,14,26,28,19,17,12,11,18,27,20,21,7,8,9,10,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7;s8;s1;s7;s11;s11;s12s13;s12s14;s8;s9;;s10;s5s18s20;s17;s17;s19s22;s19s23;s18;s6s20;s26s27;s19;s13;s14;s15;s16;s7;s22;s23;s24;s25;s26;s8;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7613.inp" -scrdir="/scratch/" chk=000106170-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 000106170 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000142 0.000035 0.110976 0.023795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.172053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2504.4456100037 330 772 330 107 107 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 45 45 45 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 0 0 0 0 0 0 396.2920999999997 AuxInfo=1/0/N:29,24,25,22,23,15,16,13,14,26,28,19,17,12,11,18,27,20,21,7,8,9,10,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7;s8;s1;s7;s11;s11;s12s13;s12s14;s8;s9;;s10;s5s18s20;s17;s17;s19s22;s19s23;s18;s6s20;s26s27;s19;s13;s14;s15;s16;s7;s22;s23;s24;s25;s26;s8;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860978 0.000000 1.618055 2.823419 0.000000 1.618741 2.826064 2.813062 0.000000 8.721743 9.100302 8.810639 9.875035 0.000000 12.381575 12.731598 12.873450 13.167631 4.847974 0.000000 6.043474 6.521865 6.783451 6.760429 4.076470 6.421665 0.000000 12.672455 13.012561 12.863697 13.696664 4.093529 2.583841 7.207616 0.000000 6.831640 7.277031 7.328017 7.738321 2.729518 5.570070 1.349642 6.013883 0.000000 11.372883 11.723899 11.539318 12.430416 2.760182 2.905744 6.059394 1.333386 4.806502 0.000000 1.860926 2.767033 2.861149 2.854572 7.064481 10.534980 4.182672 10.921377 5.005513 9.641654 0.000000 4.630847 5.180684 5.410273 5.400308 4.879087 7.798990 1.412891 8.403372 2.389584 7.186532 2.769991 0.000000 2.809041 3.527003 4.100454 3.127902 7.258089 10.133093 3.724212 10.848935 4.835616 9.632458 1.404911 2.447015 0.000000 2.816461 3.513318 3.154311 4.106219 5.907849 9.773177 3.736414 9.889673 4.210406 8.579771 1.406953 2.439645 2.478299 0.000000 4.117034 4.703369 5.237382 4.516003 6.270106 8.781658 2.434465 9.637050 3.670752 8.466942 2.407869 1.420798 1.406747 2.841443 0.000000 4.125330 4.696173 4.538997 5.242520 4.649090 8.367937 2.461543 8.548076 2.805688 7.252824 2.415556 1.421588 2.853650 1.405489 2.474032 0.000000 13.670892 13.998468 13.739624 14.770050 4.957650 3.874027 8.443681 1.416922 7.191328 2.386440 11.975445 9.567070 12.011183 10.861179 10.853178 9.570329 0.000000 8.158660 8.568902 8.663908 9.015283 2.433520 4.230836 2.346908 4.869231 1.340905 3.768759 6.321183 3.630976 6.045051 5.550688 4.781350 4.145527 6.137458 0.000000 15.920557 16.224468 15.796330 17.124264 7.281921 6.603228 11.086558 4.260406 9.781834 5.087008 14.329240 12.104637 14.521239 13.110613 13.447920 11.916214 2.843965 8.844678 0.000000 10.501345 10.867645 10.818968 11.460715 2.428859 2.423727 4.892187 2.320967 3.736332 1.363042 8.709556 6.119927 8.558958 7.766790 7.324824 6.387051 3.628396 2.549455 6.409923 0.000000 9.044976 9.430145 9.331469 10.055617 1.265232 3.786314 3.678780 3.648248 2.399592 2.408560 7.276891 4.778371 7.224757 6.288642 6.066411 4.921503 4.792121 1.519228 7.409014 1.496076 0.000000 15.018726 15.339512 15.124224 16.081695 6.330149 4.316572 9.637727 2.430468 8.433353 3.656518 13.297367 10.821581 13.268249 12.216776 12.066124 10.904214 1.416850 7.299439 2.464454 4.750497 6.050092 0.000000 13.459206 13.779958 13.373069 14.657314 4.813214 5.058355 8.675973 2.474714 7.354282 2.833232 11.859069 9.652940 12.060622 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6.409466 6.501828 2.485473 0.000000 10.314725 10.688974 10.972400 10.978584 4.220159 2.399325 4.272234 4.275123 3.730121 3.794194 8.453937 5.684083 7.902376 7.873031 6.518191 6.486674 5.691967 2.478739 8.534411 2.520356 2.955250 6.472639 6.554789 7.867507 7.927913 1.374806 1.466537 0.000000 17.185885 17.478027 16.978861 18.430449 8.644512 8.093951 12.528745 5.777650 11.210057 6.575134 15.645408 13.503608 15.901148 14.390172 14.865073 13.241677 4.361171 10.316142 1.517248 7.910296 8.858980 3.859073 3.856113 2.559577 2.555676 10.784166 8.587386 10.051458 0.000000 2.922265 3.597843 4.406746 2.672974 8.309258 10.952029 4.618437 11.809387 5.813432 10.619622 2.177073 3.449602 1.094071 3.461534 2.187075 3.947344 13.004053 6.964172 15.552985 9.502668 8.212576 14.236095 13.098912 15.446086 14.409362 7.311039 9.712730 8.656981 16.946282 0.000000 2.930881 3.570485 2.710275 4.420493 6.154385 10.365252 4.637986 10.227858 4.888294 8.898390 2.177250 3.442007 3.460184 1.094264 3.935321 2.182067 11.090856 6.202744 13.174191 8.225116 6.729294 12.478469 10.737494 13.437412 11.849513 7.321255 9.070618 8.612959 14.384897 4.349897 0.000000 4.978236 5.500463 6.206803 5.111229 6.727438 8.615443 2.666979 9.755156 4.013031 8.669281 3.406441 2.191526 2.169279 3.937831 1.096402 3.467284 11.040987 4.904105 13.727775 7.436583 6.323159 12.179587 11.332705 13.461331 12.701666 4.961571 7.428409 6.261099 15.181033 2.520106 5.031711 0.000000 5.002541 5.501506 5.162575 6.225180 3.723609 7.829991 2.683062 7.738619 2.462333 6.418860 3.421740 2.173106 3.945586 2.186305 3.453198 1.092385 8.679788 3.717516 10.934416 5.686297 4.191714 10.042580 8.467647 11.073029 9.676165 4.953168 6.540198 6.175918 12.231593 5.039430 2.543866 4.355546 0.000000 6.568045 7.027065 7.465102 7.085273 4.753527 6.267255 1.030791 7.415506 2.095933 6.379713 4.734919 2.097576 3.987438 4.535202 2.585705 3.374769 8.729002 2.622994 11.462909 5.105945 4.115105 9.832365 9.114226 11.132846 10.503886 2.613085 5.062582 3.950927 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4.082045 4.608034 4.821467 2.366484 3.801539 6.390903 11.888723 10.684975 9.700963 8.154365 7.332735 2.445185 3.756628 4.773645 5.566777 5.828194 0.000000 10.990537 11.354707 11.747305 11.538821 5.314414 2.602199 4.979282 4.917838 4.648076 4.665402 9.135971 6.381820 8.449793 8.678018 7.044890 7.320290 6.311885 3.481825 9.120328 3.489656 4.049310 6.905037 7.315243 8.315074 8.649056 2.163362 2.182232 1.094911 10.627821 9.109088 9.481220 6.630156 7.110343 4.464065 6.433509 7.170042 8.911080 9.467131 2.462386 4.248486 0.000000 18.085934 18.382478 17.927779 19.296440 9.461850 8.392540 13.244985 6.267808 11.948840 7.213249 16.505678 14.279960 16.699230 15.279280 15.617182 14.093673 4.882401 10.981194 2.180290 8.505224 9.567021 4.076256 4.649668 2.668629 3.476204 11.330671 9.029030 10.493739 1.103129 17.728462 15.319591 15.875936 13.106661 13.590834 4.763504 5.623826 2.416197 3.824953 12.404909 6.733746 10.976538 0.000000 17.255132 17.632799 16.958958 18.503224 8.854818 8.641698 12.789996 6.266156 11.462539 6.956817 15.763230 13.709682 16.076367 14.484248 15.084093 13.379754 4.870952 10.632886 2.177849 8.300670 9.158216 4.519869 4.197194 3.309585 2.859170 11.177028 9.060223 10.510505 1.106108 17.130574 14.426967 15.443576 12.352794 13.244183 5.431620 4.963382 3.565450 2.777164 12.269326 6.941515 11.130640 1.785599 0.000000 17.312332 17.503451 17.081902 18.613131 8.881944 8.626937 12.820668 6.262696 11.491941 6.967278 15.812588 13.747739 16.121522 14.532975 15.123996 13.423331 4.868118 10.652799 2.177382 8.309338 9.177770 4.494716 4.219206 3.277483 2.893275 11.186927 9.057516 10.510256 1.106572 17.177809 14.480538 15.480066 12.395511 13.270415 5.395751 4.997375 3.514167 2.841806 12.278995 6.927588 11.123325 1.784765 1.777744 0.000000 2.363087 1.001657 3.011410 3.063896 10.010343 13.720457 7.518638 13.953616 8.258193 12.658169 3.664301 6.168857 4.431498 4.392856 5.664443 5.636653 14.911642 9.555250 17.083711 11.830935 10.385236 16.262711 14.649347 17.282471 15.783907 10.340278 12.433941 11.689077 18.310106 4.373730 4.300763 6.433667 6.404172 8.022723 16.572769 13.643360 18.316257 15.728723 9.971957 14.288185 12.355823 19.232348 18.446736 18.310035 0.000000 C19H16N4O5S 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 0 0 0 0 0 0 396.2920999999997 AuxInfo=1/0/N:29,24,25,22,23,15,16,13,14,26,28,19,17,12,11,18,27,20,21,7,8,9,10,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7;s8;s1;s7;s11;s11;s12s13;s12s14;s8;s9;;s10;s5s18s20;s17;s17;s19s22;s19s23;s18;s6s20;s26s27;s19;s13;s14;s15;s16;s7;s22;s23;s24;s25;s26;s8;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3986359 0.0378192 0.0348741 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= 22155 NPrTT= 114182 LenC2= 14509 LenP2D= 44340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.06D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1723.94841146024 -1723.97499779953 -0.026586339289 -1719.63284141851 4.342156381015 -1724.03702467830 -4.404183259792 -1723.81022919047 0.226795487835 -1724.80916786465 -0.998938674185 -1724.80908655058 0.000081314071 -1724.83488193502 -0.025795384435 -1724.84113012524 -0.006248190227 -1724.84182399351 -0.000693868266 -1724.84215942027 -0.000335426762 -1724.84231719039 -0.000157770114 -1724.84243544558 -0.000118255191 -1724.84250020786 -0.000064762284 -1724.84251278512 -0.000012577259 -1724.84265364269 -0.000140857574 -1724.84266269318 -0.000009050487 -1724.84264990898 0.000012784202 -1724.84266646644 -0.000016557463 -1724.84266740363 -0.000000937188 -1724.84266745563 -0.000000052006 -1724.84266745778 -0.000000002147 -1724.84266745789 -0.000000000106 -1724.84266745793 -0.000000000042 -1724.84266745793 0.000000000002 -1724.84266746 25 1.717666460626e+03 -9.050773704118e+03 3.103818966030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 939524096 MDV= 939300127 LenX= 939300127 LenY= 939190786 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523312 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= 540000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 3.73D+03 3.74D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.07D+03 6.51D+00. 135 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 4.06D+00 1.94D-01. 135 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 5.33D-03 1.16D-02. 121 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.63D-06 6.98D-05. 32 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.26D-10 7.22D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 1.54D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 696 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 423.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 817.179 25.574 324.167 -1.297 0.269 127.815 1479.948 16.840 795.661 -19.585 8.759 244.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5728S Fri Aug 4 03:23:04 2017 -88.32422 -18.80487 -18.78759 -18.78741 -18.77153 -18.74741 -14.11210 -14.09154 -14.07944 -14.07062 -10.00367 -9.99622 -9.99474 -9.97660 -9.97369 -9.96577 -9.95892 -9.95636 -9.95544 -9.95293 -9.95265 -9.94441 -9.94081 -9.93199 -9.92746 -9.92122 -9.91912 -9.91866 -9.90355 -7.91472 -5.93430 -5.93336 -5.93189 -1.00658 -0.99200 -0.98766 -0.94907 -0.94358 -0.92029 -0.90355 -0.84472 -0.81698 -0.80913 -0.78040 -0.76349 -0.72546 -0.72413 -0.70809 -0.69401 -0.66751 -0.66139 -0.64433 -0.62141 -0.60873 -0.59590 -0.57628 -0.56648 -0.55280 -0.55092 -0.53545 -0.52653 -0.50652 -0.49445 -0.48005 -0.47634 -0.45417 -0.45163 -0.43516 -0.43271 -0.43213 -0.42988 -0.42158 -0.41954 -0.41936 -0.41181 -0.40008 -0.39415 -0.39166 -0.39017 -0.38702 -0.38017 -0.37345 -0.36750 -0.36437 -0.35590 -0.35146 -0.34950 -0.34369 -0.33006 -0.32742 -0.31416 -0.30593 -0.28902 -0.28030 -0.27566 -0.27472 -0.26908 -0.26667 -0.26301 -0.26076 -0.25850 -0.24926 -0.24301 -0.21941 -0.21760 -0.20497 -0.20267 -0.14570 -0.12900 -0.12208 -0.08448 -0.07732 -0.05412 -0.04273 -0.03639 -0.03163 -0.01108 -0.00565 0.00321 0.01000 0.04725 0.06827 0.07432 0.07710 0.07978 0.08444 0.08483 0.09379 0.09697 0.10364 0.11545 0.12432 0.12536 0.13216 0.13492 0.13939 0.14547 0.14634 0.14903 0.15565 0.16989 0.17092 0.17249 0.17910 0.18916 0.19148 0.19890 0.20446 0.21174 0.21699 0.22651 0.23580 0.23758 0.24201 0.24583 0.24950 0.25457 0.25859 0.27302 0.27358 0.28343 0.28813 0.29373 0.30055 0.30568 0.30676 0.31018 0.31629 0.31921 0.31943 0.32316 0.32462 0.33547 0.33809 0.34280 0.34552 0.34680 0.35372 0.35602 0.35785 0.36283 0.36368 0.36977 0.37334 0.37565 0.37762 0.38238 0.38678 0.39006 0.39307 0.39584 0.39897 0.40136 0.41000 0.41503 0.41672 0.42257 0.42449 0.42658 0.43144 0.44174 0.45171 0.46073 0.47827 0.47943 0.49050 0.49415 0.50243 0.50656 0.51053 0.51384 0.53392 0.53966 0.54052 0.54712 0.55366 0.57631 0.58321 0.58559 0.58989 0.59560 0.59929 0.60396 0.61157 0.61734 0.62165 0.62313 0.63623 0.64036 0.64822 0.66370 0.68283 0.69317 0.70829 0.71710 0.73077 0.73917 0.75322 0.75557 0.75827 0.77619 0.78301 0.78904 0.79547 0.79982 0.80714 0.81898 0.82797 0.85284 0.86274 0.87547 0.88395 0.90388 0.90481 0.91535 0.91859 0.92935 0.93528 0.94506 0.95270 0.96195 0.97075 0.98581 0.99792 1.00431 1.01559 1.02066 1.03092 1.05461 1.05972 1.07106 1.07795 1.08438 1.09215 1.12120 1.14967 1.15708 1.16110 1.18584 1.20172 1.23972 1.24168 1.26234 1.29156 1.30690 1.32774 1.35252 1.38332 1.42638 1.43247 1.43305 1.44941 1.50965 1.57706 1.59673 1.68376 1.74014 5.00459 5.04367 5.07736 7.30052 22.23724 22.24577 22.27125 22.49770 22.52251 22.52815 22.53378 22.55370 22.55918 22.58844 22.59549 22.60323 22.63708 22.64306 22.67253 22.68898 22.70884 22.73656 22.76199 31.43660 31.44646 31.52199 31.56095 41.35069 41.40700 41.44550 41.53705 41.56799 191.53315 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 40 41 42 43 44 45 S O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.994910 -0.568087 -0.501196 -0.504395 -0.167785 -0.324108 -0.419495 -0.395373 0.043619 0.034335 -0.088795 0.494416 -0.194231 -0.194255 -0.398596 -0.330276 0.444463 0.093010 0.449926 -0.101191 -0.052560 -0.396579 -0.352759 -0.389615 -0.321392 -0.265850 0.171342 -0.286412 -0.804008 0.284085 0.284865 0.237377 0.315264 0.292617 0.240015 0.294828 0.236052 0.237161 0.204277 0.364370 0.259687 0.226087 0.234978 0.236323 0.382949 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 27 28 29 S O O O O O N N N N C C C C C C C C C C C C C C C C C C C 0.994910 -0.185138 -0.501196 -0.504395 -0.167785 -0.324108 -0.126878 -0.031003 0.043619 0.034335 -0.088795 0.494416 0.089854 0.090609 -0.161219 -0.015012 0.444463 0.093010 0.449926 -0.101191 -0.052560 -0.156565 -0.057930 -0.153563 -0.084231 -0.061574 0.171342 -0.026725 -0.106619 0.00000 -2.09047267e+00 1.79370341e+00 5.20659432e-01 8.17178779e+02 2.55740364e+01 3.24166783e+02 -1.29695634e+00 2.69103384e-01 1.27815081e+02 -5.5198 -0.0017 -0.0016 0.0014 1.2699 1.7377 10.4643 18.9940 23.7464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2197 18.9522 23.7426 25.0597 29.6604 44.0066 52.7929 57.0488 61.0811 89.4991 110.7177 120.0600 132.9637 149.3357 168.3567 182.0473 198.7200 205.4983 227.4844 242.1150 252.8415 276.9500 287.1463 303.9012 315.0123 338.5358 362.1966 364.4974 371.6480 388.4408 407.9257 413.9944 415.1603 421.8283 459.0277 460.9695 465.0447 501.1186 513.1078 521.8476 544.4372 555.5529 560.4545 614.1197 625.8788 634.9324 660.1668 677.2774 680.4888 702.5348 718.1355 730.6455 763.1665 795.1236 814.9762 821.7778 827.7602 831.3689 831.8175 849.1700 852.0760 858.9618 863.3372 939.9414 954.0100 959.6042 963.1611 967.0324 985.4773 987.5145 993.4917 1001.2377 1006.2327 1006.3530 1044.6659 1046.7956 1056.6210 1077.5802 1117.6965 1123.8395 1157.6750 1166.7421 1175.8088 1180.5742 1214.3190 1223.8021 1249.1228 1278.6971 1287.9794 1296.2764 1312.0944 1317.6121 1366.2066 1381.6285 1385.8991 1396.6130 1400.1142 1417.1388 1421.6929 1443.0028 1468.6573 1470.3646 1475.3017 1484.2991 1505.2667 1520.9929 1545.6259 1582.7985 1587.4934 1598.6629 1603.0855 1608.9717 1619.5241 2978.1735 2985.0852 3055.5351 3088.3782 3093.1961 3126.2770 3131.4580 3132.7510 3148.8834 3164.0091 3164.2456 3169.9882 3176.5144 3189.4796 3384.2465 3479.7144 7.9257 4.8602 6.3378 1.2511 4.7352 4.3077 4.0758 5.2205 6.4342 7.0625 5.9472 8.5281 9.6858 6.4173 1.6211 6.7245 4.5547 6.9463 4.7346 5.6727 4.9122 5.3020 4.7765 6.0602 4.9087 2.9758 9.4703 4.4934 5.0439 5.7238 2.9126 10.4775 3.0098 11.4726 8.2824 7.7414 6.6904 2.8580 5.0744 3.9695 3.6140 5.7843 5.8146 6.9071 6.8436 6.9049 4.0457 6.0693 1.5980 6.8538 3.0566 3.5105 4.8621 6.9845 1.9953 1.7230 1.4395 3.8114 8.6377 4.6331 1.3080 4.4038 1.4852 6.5560 1.3443 1.3342 1.6014 5.9631 4.6630 1.4225 1.3344 1.3479 2.6468 1.2113 1.3803 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