Gaussian 09 GINC-KIMIK2066 CBGUSER 000035120 EM64L-G09RevD.01 8-May-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 338.25759999999974 0 1 AuxInfo=1/0/N:21,22,27,17,18,19,20,25,26,11,12,13,14,23,24,7,8,16,9,10,15,2,3,4,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:44ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s7;s8;s8;s1s5s6;s1;s11;s12;s13;s14;s17s18;s19s20;s16;s16;s23;s24;s25s26;s2;s3;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23930.inp" -scrdir="/scratch/" chk=000035120.chk nprocshared=4 mem=3GB #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 000035120 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 16 14 14 14 14 14 12 12 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 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 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 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 (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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 15 16 7 9 28 8 10 29 9 10 10 15 9 15 11 12 13 14 17 30 18 31 19 32 20 33 23 24 21 34 21 35 22 36 22 37 38 39 25 40 26 41 27 42 27 43 44 1.3753 1.3782 1.4104 1.4084 1.0157 1.4074 1.4119 1.0156 1.3443 1.3428 1.3428 1.3427 1.3444 1.3427 1.395 1.3949 1.3965 1.3965 1.3948 1.0871 1.3949 1.084 1.3948 1.0871 1.3949 1.085 1.3863 1.3865 1.3948 1.0861 1.3949 1.0862 1.3947 1.0862 1.3949 1.0862 1.0861 1.0862 1.3949 1.0861 1.3949 1.086 1.3948 1.086 1.3949 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 9 8 8 10 9 10 9 2 2 11 3 3 13 2 2 4 3 3 4 7 7 17 7 7 18 8 8 19 8 8 20 1 1 5 1 1 23 11 11 21 12 12 21 13 13 22 14 14 22 17 17 18 19 19 20 16 16 25 16 16 26 23 23 27 24 24 27 25 25 26 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 9 28 28 10 29 29 10 15 15 11 12 12 13 14 14 4 6 6 4 5 5 17 30 30 18 31 31 19 32 32 20 33 33 5 6 6 23 24 24 21 34 34 21 35 35 22 36 36 22 37 37 18 38 38 20 39 39 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 117.1706 132.6337 114.3483 112.565 132.593 114.4609 112.482 113.4978 113.3691 113.5006 120.0116 119.9956 119.9929 120.1197 120.0936 119.7866 116.8203 116.8125 126.3672 116.6856 116.6831 126.6313 120.0056 120.7144 119.28 119.9993 122.3846 117.5429 120.1032 120.6371 119.2597 120.1001 122.4108 117.436 116.6817 116.6844 126.6339 119.395 119.3671 121.2379 119.9968 120.0087 119.9945 120.0011 120.0183 119.977 120.0061 120.0 119.9939 119.9996 120.0316 119.966 120.0044 119.998 119.9974 120.0043 120.0022 119.9933 119.3841 120.8551 119.7608 119.3741 120.8586 119.7673 119.9979 120.0002 120.0019 120.0022 120.0017 119.996 120.0038 119.9968 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 16 16 15 15 9 9 28 28 7 7 28 28 10 10 29 29 8 8 29 29 10 10 9 9 15 15 10 10 15 15 9 9 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 7 7 30 30 7 7 31 31 8 8 32 32 8 8 33 33 1 1 24 24 1 1 23 23 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 16 16 40 40 16 16 41 41 23 23 42 42 24 24 43 43 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 15 15 16 16 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 9 9 10 10 10 10 15 15 9 9 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 6 23 24 11 12 11 12 4 6 4 6 13 14 13 14 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 25 40 25 40 26 41 26 41 18 38 18 38 17 38 17 38 20 39 20 39 19 39 19 39 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 -179.992 0.0122 89.9913 -89.9831 -150.051 29.9696 21.4917 -158.4877 -179.9447 0.0611 8.3982 -171.5959 149.9474 -30.0247 -21.4891 158.5387 0.0469 -179.9325 171.6119 -8.3675 -179.974 0.0195 -179.9996 -0.0225 -179.9981 0.0248 179.98 -0.0247 179.9741 -0.0195 -179.9824 0.0223 -179.9657 0.0624 0.0136 -179.9582 179.9751 3.165 -0.0042 -176.8144 -179.9629 -0.0233 0.0093 179.9489 179.9692 -2.7501 -0.0031 177.2777 -0.0188 179.9695 179.9534 -0.0583 0.0 -179.3093 176.9621 -2.3472 -0.0078 -179.9858 -179.9483 0.0738 -0.0047 179.3869 -177.4182 1.9734 -179.9644 0.0677 0.0095 -179.9584 179.9692 -0.0177 -0.0047 -179.9916 0.0146 179.8533 -179.9737 -0.1349 -0.0052 -179.8439 179.3044 -0.5344 0.0 -179.8544 179.978 0.1235 0.0062 179.8607 -179.3858 0.4687 -0.0111 179.9473 179.9571 -0.0845 0.0016 -179.912 179.9886 0.075 0.0081 179.9218 -179.9503 -0.0366 -0.0033 -179.917 179.9103 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15686 LenP2D= 48285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.19D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00584 0.01489 0.01567 0.01572 0.01730 0.01848 0.01964 0.01978 0.02006 0.02082 0.02134 0.02144 0.02147 0.02151 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02169 0.02179 0.02182 0.02210 0.02217 0.02220 0.02258 0.02265 0.02283 0.02414 0.02436 0.02456 0.04417 0.05803 0.15071 0.15915 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16007 0.16043 0.21836 0.21979 0.22000 0.22000 0.22003 0.22004 0.22597 0.22955 0.23083 0.23585 0.23602 0.24449 0.24822 0.24961 0.24978 0.25000 0.25085 0.25303 0.27222 0.30699 0.34779 0.35150 0.35160 0.35242 0.35255 0.35260 0.35262 0.35264 0.35269 0.35270 0.35276 0.35279 0.35287 0.35381 0.35627 0.36859 0.41836 0.42169 0.42243 0.42420 0.42462 0.42839 0.43255 0.44072 0.44997 0.45029 0.45274 0.46069 0.46247 0.46349 0.46402 0.46426 0.46460 0.46488 0.46495 0.46702 0.46761 0.47131 0.47765 0.48551 0.50626 0.51141 0.53027 0.53852 0.56338 0.57074 0.57279 0.60947 RFO step: Lambda=-1.49272106D-07. 1 2 3 0.00174284 0.00000153 0.00000000 0.00000062 0.00000014 0.00000014 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 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 D104 2.62040 2.71513 2.68764 2.60230 1.93461 2.68143 2.60500 1.93611 2.60891 2.57738 2.62253 2.54814 2.58778 2.57352 2.68896 2.68477 2.68958 2.68435 2.66200 2.07477 2.66731 2.06128 2.66144 2.07432 2.66731 2.06068 2.66049 2.66035 2.67359 2.07036 2.67146 2.07104 2.67383 2.07033 2.67119 2.07129 2.06948 2.06929 2.67092 2.06779 2.67112 2.06780 2.67414 2.06993 2.67403 2.06991 2.06993 2.07794 2.29496 2.03164 1.95658 2.30280 2.03631 1.94408 2.00101 1.98556 1.98995 2.03268 2.16281 2.08770 2.03559 2.16223 2.08536 1.99079 2.10917 2.18323 2.12796 1.97033 2.18489 2.10070 2.09149 2.09100 2.08128 2.08387 2.11804 2.10109 2.09047 2.09163 2.08405 2.07683 2.12231 1.99828 2.06318 2.22172 2.07508 2.07500 2.12935 2.09936 2.08519 2.09864 2.11801 2.07113 2.09404 2.10036 2.08473 2.09810 2.11670 2.07581 2.09067 2.07933 2.10006 2.10380 2.07880 2.10076 2.10363 2.07240 2.09128 2.11951 2.07242 2.09099 2.11977 2.09962 2.08662 2.09694 2.09957 2.08653 2.09708 2.09298 2.09506 2.09512 -3.13462 0.00685 1.60584 -1.62681 3.14090 -0.00112 0.00087 -3.14115 -3.14132 0.00086 -0.00124 3.14094 3.13625 -0.00682 -0.00696 3.13315 -0.00319 3.13860 3.13996 -0.00144 -3.14156 -0.00058 3.14126 -0.00056 -3.14070 0.00110 3.14085 -0.00060 -3.14124 0.00101 3.14137 -0.00037 3.14153 0.00011 0.00034 -3.14107 3.14157 -0.00053 -0.00046 3.14063 3.14015 -0.00138 -0.00003 -3.14156 -3.14004 0.00190 0.00004 -3.14121 -0.00009 3.14150 3.14133 -0.00027 0.00034 -3.14136 -3.14074 0.00075 -0.00007 -3.14156 3.14146 -0.00003 0.00006 3.14139 3.14129 -0.00055 3.05605 -0.08280 0.00849 -3.13037 -3.05582 0.08288 -0.00825 3.13045 -0.00005 -3.14149 3.14155 0.00010 -0.00008 3.14137 -3.14157 -0.00013 0.00016 -3.14148 -3.14154 0.00001 -0.00015 3.14148 -3.14149 0.00015 -0.00283 -3.14120 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0.00004 0.00004 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00003 -0.00001 -0.00006 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 0.00031 -0.00026 -0.00004 -0.00014 0.00001 0.00013 -0.00001 -0.00011 0.00011 -0.00008 0.00012 -0.00004 0.00013 -0.00019 0.00006 0.00000 0.00009 -0.00009 -0.00023 0.00009 0.00014 0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00005 0.00008 -0.00004 0.00009 -0.00005 -0.00006 0.00003 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00006 0.00000 -0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00109 0.00171 -0.00145 -0.00128 0.00099 0.00098 0.00022 0.00021 -0.00050 -0.00103 0.00024 -0.00029 0.00152 0.00168 0.00107 0.00124 -0.00034 -0.00053 0.00009 -0.00010 -0.00063 -0.00006 0.00015 0.00036 0.00004 -0.00016 0.00029 -0.00040 0.00020 -0.00040 -0.00006 0.00066 0.00013 0.00008 0.00014 0.00010 -0.00011 -0.00026 -0.00012 -0.00027 0.00015 0.00031 0.00000 0.00016 -0.00013 -0.00030 0.00003 -0.00014 -0.00001 -0.00008 0.00003 -0.00004 -0.00002 -0.00008 0.00013 0.00007 -0.00002 0.00002 -0.00018 -0.00014 -0.00005 0.00010 0.00013 0.00027 0.00018 0.00011 0.00000 -0.00006 -0.00015 -0.00012 0.00002 0.00005 -0.00013 -0.00008 -0.00006 -0.00001 0.00014 0.00010 0.00020 0.00016 0.00000 0.00007 -0.00003 0.00003 0.00003 -0.00003 -0.00012 -0.00018 -0.00001 -0.00007 0.00006 0.00000 -0.00003 -0.00002 -0.00007 -0.00005 0.00000 0.00005 0.00006 0.00011 0.00002 -0.00003 0.00001 -0.00005 0.00022 0.00022 -0.00003 0.00004 0.00000 -0.00012 -0.00002 0.00000 -0.00008 -0.00008 0.00008 -0.00002 0.00000 0.00002 0.00006 0.00001 0.00005 -0.00001 -0.00007 -0.00001 0.00000 -0.00003 -0.00007 -0.00001 -0.00001 0.00001 -0.00004 -0.00008 0.00003 -0.00003 -0.00011 0.00000 0.00003 -0.00003 -0.00009 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00012 0.00035 -0.00037 0.00001 0.00000 -0.00013 0.00012 -0.00003 -0.00013 0.00012 -0.00010 0.00012 -0.00002 0.00006 -0.00014 0.00007 0.00006 0.00002 -0.00008 -0.00023 0.00007 0.00015 0.00001 -0.00003 0.00002 -0.00002 -0.00013 0.00015 -0.00005 0.00000 0.00005 -0.00006 -0.00012 0.00018 -0.00003 0.00007 -0.00003 -0.00007 -0.00001 0.00009 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00006 0.00007 0.00001 -0.00008 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00006 -0.00003 0.00006 -0.00004 -0.00003 0.00005 -0.00002 0.00006 -0.00003 -0.00002 0.00121 0.00172 -0.00163 -0.00142 0.00182 0.00194 0.00050 0.00062 -0.00076 -0.00152 0.00052 -0.00024 0.00086 0.00093 0.00081 0.00088 0.00003 -0.00052 0.00008 -0.00047 -0.00106 -0.00026 0.00021 0.00083 0.00010 -0.00048 0.00002 -0.00054 0.00027 -0.00058 0.00045 0.00103 0.00024 0.00037 0.00014 0.00026 -0.00025 -0.00042 -0.00013 -0.00031 0.00006 0.00005 -0.00001 -0.00002 0.00000 -0.00014 0.00007 -0.00007 0.00001 -0.00001 -0.00012 -0.00014 -0.00002 -0.00002 0.00016 0.00016 -0.00008 -0.00006 -0.00006 -0.00004 -0.00006 0.00000 0.00009 0.00015 0.00019 0.00007 -0.00002 -0.00014 -0.00017 -0.00006 0.00004 0.00015 -0.00016 -0.00018 -0.00014 -0.00016 0.00017 0.00019 0.00017 0.00019 0.00009 0.00020 0.00007 0.00018 -0.00002 -0.00013 -0.00008 -0.00019 -0.00002 -0.00006 0.00010 0.00007 -0.00002 0.00000 -0.00013 -0.00012 0.00004 0.00009 0.00008 0.00013 -0.00002 -0.00007 -0.00004 -0.00009 2.62062 2.71534 2.68760 2.60234 1.93461 2.68131 2.60497 1.93611 2.60883 2.57731 2.62261 2.54812 2.58778 2.57355 2.68902 2.68478 2.68962 2.68433 2.66193 2.07475 2.66731 2.06125 2.66137 2.07431 2.66730 2.06069 2.66045 2.66027 2.67362 2.07033 2.67135 2.07104 2.67386 2.07029 2.67109 2.07129 2.06946 2.06927 2.67089 2.06776 2.67114 2.06777 2.67412 2.06990 2.67399 2.06989 2.06991 2.07782 2.29532 2.03127 1.95659 2.30281 2.03618 1.94420 2.00099 1.98543 1.99007 2.03258 2.16293 2.08767 2.03565 2.16209 2.08544 1.99085 2.10919 2.18315 2.12774 1.97040 2.18505 2.10071 2.09146 2.09101 2.08126 2.08374 2.11819 2.10104 2.09047 2.09168 2.08399 2.07670 2.12249 1.99825 2.06325 2.22168 2.07502 2.07500 2.12944 2.09934 2.08523 2.09862 2.11804 2.07113 2.09402 2.10033 2.08478 2.09807 2.11670 2.07584 2.09065 2.07935 2.10009 2.10374 2.07887 2.10077 2.10355 2.07236 2.09126 2.11957 2.07237 2.09098 2.11983 2.09960 2.08668 2.09690 2.09954 2.08657 2.09706 2.09303 2.09503 2.09510 -3.13341 0.00857 1.60420 -1.62823 -3.14046 0.00082 0.00137 -3.14053 3.14110 -0.00066 -0.00072 3.14070 3.13711 -0.00589 -0.00615 3.13403 -0.00316 3.13808 3.14004 -0.00191 3.14057 -0.00085 3.14147 0.00028 -3.14060 0.00062 3.14087 -0.00114 -3.14097 0.00043 -3.14137 0.00066 -3.14141 0.00049 0.00048 -3.14081 3.14132 -0.00095 -0.00059 3.14032 3.14021 -0.00133 -0.00004 -3.14158 -3.14004 0.00176 0.00011 -3.14128 -0.00008 3.14149 3.14121 -0.00041 0.00031 -3.14138 -3.14058 0.00091 -0.00015 3.14157 3.14140 -0.00007 0.00000 3.14139 3.14138 -0.00041 3.05625 -0.08273 0.00847 -3.13052 -3.05599 0.08282 -0.00821 3.13060 -0.00021 3.14151 3.14141 -0.00006 0.00009 3.14156 -3.14140 0.00007 0.00025 -3.14128 -3.14147 0.00019 -0.00018 3.14135 -3.14157 -0.00004 -0.00285 -3.14126 3.13609 -0.00232 0.00234 3.14104 -3.13642 0.00227 -0.00275 -3.13683 3.13563 0.00155 0.00301 3.13709 -3.13566 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.006759 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.572772e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 15 16 7 9 28 8 10 29 9 10 10 15 9 15 11 12 13 14 17 30 18 31 19 32 20 33 23 24 21 34 21 35 22 36 22 37 38 39 25 40 26 41 27 42 27 43 44 1.3867 1.4368 1.4222 1.3771 1.0238 1.419 1.3785 1.0245 1.3806 1.3639 1.3878 1.3484 1.3694 1.3619 1.4229 1.4207 1.4233 1.4205 1.4087 1.0979 1.4115 1.0908 1.4084 1.0977 1.4115 1.0905 1.4079 1.4078 1.4148 1.0956 1.4137 1.0959 1.4149 1.0956 1.4135 1.0961 1.0951 1.095 1.4134 1.0942 1.4135 1.0942 1.4151 1.0954 1.415 1.0954 1.0954 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 9 8 8 10 9 10 9 2 2 11 3 3 13 2 2 4 3 3 4 7 7 17 7 7 18 8 8 19 8 8 20 1 1 5 1 1 23 11 11 21 12 12 21 13 13 22 14 14 22 17 17 18 19 19 20 16 16 25 16 16 26 23 23 27 24 24 27 25 25 26 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 9 28 28 10 29 29 10 15 15 11 12 12 13 14 14 4 6 6 4 5 5 17 30 30 18 31 31 19 32 32 20 33 33 5 6 6 23 24 24 21 34 34 21 35 35 22 36 36 22 37 37 18 38 38 20 39 39 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 119.0572 131.4916 116.4045 112.1039 131.9408 116.6718 111.3874 114.6496 113.7645 114.0158 116.4641 123.9197 119.6161 116.6308 123.8866 119.4825 114.0637 120.8465 125.0898 121.9232 112.8915 125.1852 120.361 119.8337 119.8053 119.2483 119.3971 121.3545 120.3835 119.775 119.8415 119.4074 118.9934 121.5993 114.4933 118.2116 127.2951 118.8934 118.8889 122.0028 120.2846 119.4724 120.243 121.3531 118.6672 119.9797 120.342 119.446 120.212 121.2781 118.9352 119.7867 119.1368 120.3245 120.5387 119.1065 120.3644 120.5291 118.7396 119.8213 121.4389 118.7407 119.8052 121.4539 120.2996 119.5544 120.1457 120.2966 119.5491 120.1541 119.9187 120.0384 120.0415 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 16 16 15 15 9 9 28 28 7 7 28 28 10 10 29 29 8 8 29 29 10 10 9 9 15 15 10 10 15 15 9 9 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 7 7 30 30 7 7 31 31 8 8 32 32 8 8 33 33 1 1 24 24 1 1 23 23 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 16 16 40 40 16 16 41 41 23 23 42 42 24 24 43 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 15 15 16 16 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 9 9 10 10 10 10 15 15 9 9 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 6 23 24 11 12 11 12 4 6 4 6 13 14 13 14 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 25 40 25 40 26 41 26 41 18 38 18 38 17 38 17 38 20 39 20 39 19 39 19 39 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 -179.6003 0.3926 92.0078 -93.2094 -180.0396 -0.0641 0.05 -179.9745 180.0156 0.0492 -0.071 179.9626 179.694 -0.3907 -0.399 179.5162 -0.183 179.8283 179.9063 -0.0823 180.0018 -0.0335 179.9809 -0.0319 -179.9488 0.0629 179.9575 -0.0346 -179.9797 0.0578 -180.0128 -0.021 -180.0038 0.0065 0.0196 -179.9701 179.9988 -0.0302 -0.0264 179.9446 179.9174 -0.0791 -0.0018 -179.9983 -179.9108 0.109 0.0022 -179.9781 -0.005 179.9949 179.9847 -0.0155 0.0192 -179.9865 -179.9513 0.0431 -0.0039 180.002 179.9926 -0.0015 0.0032 179.9886 179.9829 -0.0317 175.099 -4.7444 0.4862 -179.3572 -175.0858 4.7484 -0.4727 179.3615 -0.0026 180.0057 179.9975 0.0058 -0.0046 179.9871 -179.9989 -0.0072 0.0091 -179.9934 -179.9968 0.0006 -0.0088 179.9938 -179.9941 0.0085 -0.1623 -179.9774 179.6784 -0.1366 0.1353 179.9683 -179.6961 0.1369 -0.1602 -179.7326 179.6538 0.0814 0.1739 179.7464 -179.658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.25759999999974 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8.687119 7.813164 8.233829 1.095588 3.436070 11.519567 9.433044 2.182520 10.843015 8.269057 8.279317 8.330208 8.340637 8.364822 4.620402 10.090080 2.493429 5.023379 11.648835 7.599107 0.000000 6.011784 4.664995 8.744661 6.595743 7.132760 4.734465 3.430666 9.641237 5.223242 7.375941 3.909484 2.162764 11.016901 9.409671 5.875372 5.023367 3.434828 1.095949 12.042160 10.602531 2.178980 11.863881 4.845480 4.844784 4.422062 4.421559 4.193050 5.503348 9.264800 5.007404 2.504979 11.366701 8.423928 4.347035 0.000000 9.094267 8.603606 4.586118 6.483549 6.828193 8.635711 10.021551 3.445628 7.858860 5.916975 10.644101 10.954375 2.168144 3.930328 8.095459 10.454878 12.052611 12.325094 1.095569 3.435533 12.840585 2.182285 11.181555 11.197647 12.558600 12.573015 13.201764 8.120474 4.625757 10.127258 10.692153 2.493168 5.020646 12.614779 13.079292 0.000000 8.729891 5.993285 4.664627 4.777019 6.607356 7.196300 7.229979 3.433852 5.943065 5.231629 7.363448 8.496370 3.910113 2.165804 7.383339 9.745484 8.704480 9.673169 3.433387 1.096082 9.781333 2.176881 10.356826 10.384169 11.531895 11.556571 12.089262 5.140748 5.506723 6.571071 8.654371 5.007796 2.513348 9.016624 10.634652 4.344909 0.000000 8.150318 5.356214 9.988622 7.630967 8.810816 6.401942 3.936491 10.606860 6.395997 8.703413 3.441701 3.454121 12.028707 10.047220 7.710892 7.358393 2.183006 2.184278 12.845658 11.025906 1.095122 12.394786 7.210093 7.214015 6.872836 6.877194 6.698709 5.840159 10.690159 4.346438 4.361307 12.571542 8.973412 2.519540 2.517776 13.929832 10.804452 0.000000 9.911925 8.124028 5.354633 6.438528 7.627245 8.849870 9.459153 3.938030 7.769427 6.400676 9.755829 10.622031 3.442198 3.453207 8.691538 11.124996 11.126795 11.887253 2.183461 2.183958 12.131053 1.095019 11.796776 11.819884 13.089056 13.109985 13.700699 7.392097 5.844446 9.027609 10.613329 4.346880 4.362813 11.495804 12.784130 2.519751 2.514291 13.180650 0.000000 2.665725 5.469040 6.386397 5.509847 4.314619 3.535167 5.578023 7.660030 4.690503 5.285103 6.880392 4.808105 8.671536 8.164308 3.333566 2.170631 7.449681 5.604764 9.965618 9.530380 6.900170 10.361940 1.094227 3.445693 2.192796 3.927991 3.453294 6.356937 6.375928 7.607101 3.866449 8.568764 7.625315 8.503438 5.422667 10.775642 10.055485 7.632245 11.420437 0.000000 2.665277 5.495403 6.414553 5.539504 4.334294 3.554956 5.598833 7.693331 4.716761 5.312230 6.901899 4.820893 8.699696 8.206698 3.349570 2.170394 7.466308 5.611421 9.998040 9.574921 6.910040 10.401941 3.445598 1.094235 3.927956 2.193057 3.453404 6.385522 6.399573 7.632388 3.877094 8.589079 7.671497 8.520915 5.421581 10.804745 10.104744 7.638757 11.462148 4.334779 0.000000 4.618790 6.807552 8.730195 7.504734 6.588928 5.223784 6.386866 9.986075 6.403080 7.516776 7.495844 5.197217 11.079471 10.350785 5.402137 3.421166 7.604923 5.368628 12.358123 11.714320 6.646035 12.658780 2.173650 3.929284 1.095359 3.443672 2.181552 7.783043 8.782522 8.436446 4.415836 11.020253 9.675646 8.607666 4.731312 13.209809 12.125600 7.053047 13.705797 2.524487 5.023274 0.000000 4.618696 6.829315 8.751216 7.527033 6.602152 5.237632 6.405620 10.012098 6.422848 7.536293 7.516184 5.209571 11.101935 10.384793 5.412354 3.421143 7.621779 5.376059 12.384733 11.751148 6.656791 12.692065 3.929314 2.173683 3.443730 1.095351 2.181583 7.806993 8.800040 8.459869 4.425637 11.036397 9.712660 8.625507 4.730459 13.233979 12.167091 7.060558 13.741111 5.023301 2.524753 4.350789 0.000000 5.333351 7.395791 9.699811 8.333702 7.475624 5.894963 6.763778 10.975806 7.114374 8.420962 7.794966 5.387719 12.113625 11.300244 6.185951 3.899670 7.689992 5.251576 13.405447 12.681124 6.521658 13.676695 3.444745 3.444797 2.180399 2.180381 1.095359 8.416068 9.772300 8.832639 4.671622 12.066162 10.567947 8.668393 4.346240 14.281258 13.055543 6.750044 14.730466 4.360517 4.360729 2.513501 2.513630 0.000000 0.2767126 0.1023147 0.0767708 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= 288 289 289 289 289 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15414 LenP2D= 47210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 285 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1157.44143088961 -1157.51925182488 -0.077820935275 -1157.84731134825 -0.328059523367 -1157.87080144386 -0.023490095611 -1157.89238291760 -0.021581473734 -1157.89501080870 -0.002627891102 -1157.89515120056 -0.000140391856 -1157.89517420686 -0.000023006300 -1157.89529782436 -0.000123617503 -1157.89530722608 -0.000009401721 -1157.89530348766 0.000003738417 -1157.89530801295 -0.000004525285 -1157.89530812515 -0.000000112199 -1157.89530812588 -0.000000000731 -1157.89530812597 -0.000000000090 -1157.89530812605 -0.000000000080 -1157.89530813 16 1.153730284390e+03 -7.147068295137e+03 2.609695918760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. -1.16464802e-01 8.64500810e-01 6.96211410e-03 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 8 7 7 7 7 7 6 6 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 1 0.034557293 -0.018565884 -0.001006885 0.025768948 -0.008052202 -0.004927753 -0.022215207 -0.019517059 0.003386103 0.003889131 0.019004455 -0.001378716 -0.006407788 -0.026446626 0.000006652 -0.012329239 -0.007774154 0.000639009 0.006033432 -0.022969054 0.001398735 -0.021481961 0.007587275 -0.002056594 -0.027388480 0.048155905 0.004190288 0.058758318 0.006657402 -0.002015030 0.008023570 0.011914719 -0.006487759 -0.013932770 -0.010592867 0.013906385 0.005315130 -0.012862389 0.005898507 -0.002217527 0.017891737 -0.012705025 -0.004280957 -0.005989482 0.000093503 -0.017276158 0.005425672 0.000024833 0.000079473 0.008133462 -0.002247193 -0.003663840 -0.002301391 0.002093156 0.006707845 -0.004225592 0.002189951 -0.000074580 0.004172106 -0.001761046 -0.015124538 0.006676287 -0.000681556 0.013624592 0.010011298 0.001365909 -0.000743598 -0.001203344 -0.016488577 -0.000086179 -0.002144466 0.016423697 -0.004660458 0.000185000 -0.008234939 -0.005072180 0.000261086 0.008392141 -0.013368252 0.004209474 0.000192431 0.008742754 0.002065203 0.000346913 -0.002857677 -0.008881405 -0.000159072 0.006078744 0.001994209 -0.003170972 0.005110798 -0.005411524 -0.002657073 -0.001477400 -0.006301389 0.002947038 -0.006603467 -0.003228038 0.001921692 -0.000083098 0.005829253 -0.002554400 -0.004116387 -0.003854050 0.002733081 0.004837924 -0.002835631 0.002639899 -0.000671785 0.005546639 -0.002909461 -0.005913707 0.003088981 -0.000180210 0.005571725 0.003583787 0.000496384 0.005241613 -0.000646816 -0.003823841 0.005318602 -0.001451919 0.003920420 -0.002514688 0.000975854 -0.005667770 -0.002659136 0.000087358 0.005885691 -0.006438835 0.001798118 0.000021454 0.058758318 0.011199718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1157.92199658350 -1157.92199166842 0.000004915081 -1157.92183458898 0.000157079433 -1157.92184225536 -0.000007666379 -1157.92183972254 0.000002532820 -1157.92184285374 -0.000003131195 -1157.92184293147 -0.000000077736 -1157.92184293258 -0.000000001105 -1157.92184293272 -0.000000000144 -1157.92184293281 -0.000000000085 -1157.92184293 10 1.152275414701e+03 -7.049477431242e+03 2.561737011879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813156 -14.051363 -14.048430 -14.008454 -14.007866 -14.005589 -10.035859 -10.024641 -10.022515 -9.973119 -9.959546 -9.959219 -9.917311 -9.917305 -9.916135 -9.916115 -9.914469 -9.912464 -9.912196 -9.911030 -9.910683 -9.908392 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0.000000332 -0.000001231 -0.000001693 338.25759999999974 AuxInfo=1/0/N:21,22,27,17,18,19,20,25,26,11,12,13,14,23,24,7,8,16,9,10,15,2,3,4,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:44ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s7;s8;s8;s1s5s6;s1;s11;s12;s13;s14;s17s18;s19s20;s16;s16;s23;s24;s25s26;s2;s3;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035120 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H17N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25759999999974 0 1 AuxInfo=1/0/N:21,22,27,17,18,19,20,25,26,11,12,13,14,23,24,7,8,16,9,10,15,2,3,4,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:44ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s7;s8;s8;s1s5s6;s1;s11;s12;s13;s14;s17s18;s19s20;s16;s16;s23;s24;s25s26;s2;s3;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13781.inp" -scrdir="/scratch/" chk=000035120-Freq.chk nprocshared=8 mem=31GB #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 000035120 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 16 14 14 14 14 14 12 12 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 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 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 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 (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| 0.000162 0.000033 0.049993 0.013567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2177.5431622855 304 716 304 93 93 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 44 44 44 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 0 338.25759999999974 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10.775642 10.055485 7.632245 11.420437 0.000000 2.665278 5.495403 6.414553 5.539504 4.334294 3.554956 5.598833 7.693331 4.716762 5.312230 6.901899 4.820893 8.699696 8.206697 3.349570 2.170394 7.466308 5.611421 9.998041 9.574920 6.910040 10.401941 3.445598 1.094234 3.927956 2.193057 3.453404 6.385522 6.399573 7.632389 3.877095 8.589079 7.671497 8.520915 5.421581 10.804745 10.104744 7.638758 11.462148 4.334779 0.000000 4.618789 6.807552 8.730195 7.504734 6.588927 5.223784 6.386866 9.986075 6.403080 7.516775 7.495843 5.197217 11.079470 10.350784 5.402137 3.421166 7.604922 5.368628 12.358123 11.714319 6.646034 12.658780 2.173650 3.929284 1.095359 3.443672 2.181552 7.783042 8.782522 8.436445 4.415836 11.020253 9.675646 8.607666 4.731312 13.209808 12.125600 7.053047 13.705797 2.524487 5.023274 0.000000 4.618697 6.829316 8.751217 7.527033 6.602151 5.237632 6.405620 10.012098 6.422849 7.536292 7.516184 5.209571 11.101935 10.384793 5.412354 3.421144 7.621779 5.376059 12.384734 11.751148 6.656791 12.692065 3.929314 2.173683 3.443731 1.095351 2.181583 7.806993 8.800039 8.459869 4.425638 11.036397 9.712660 8.625506 4.730460 13.233979 12.167091 7.060558 13.741112 5.023301 2.524753 4.350790 0.000000 5.333351 7.395791 9.699811 8.333702 7.475623 5.894963 6.763778 10.975806 7.114374 8.420962 7.794966 5.387719 12.113625 11.300244 6.185951 3.899670 7.689992 5.251576 13.405448 12.681124 6.521658 13.676695 3.444744 3.444797 2.180399 2.180381 1.095358 8.416068 9.772300 8.832640 4.671622 12.066162 10.567947 8.668393 4.346240 14.281257 13.055543 6.750044 14.730467 4.360517 4.360729 2.513502 2.513630 0.000000 C21H17N5O 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 0 338.25759999999974 AuxInfo=1/0/N:21,22,27,17,18,19,20,25,26,11,12,13,14,23,24,7,8,16,9,10,15,2,3,4,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:44ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s7;s8;s8;s1s5s6;s1;s11;s12;s13;s14;s17s18;s19s20;s16;s16;s23;s24;s25s26;s2;s3;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767126 0.1023147 0.0767708 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= 19306 NPrTT= 100299 LenC2= 15414 LenP2D= 47210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1157.50130238831 -1157.55891582509 -0.057613436785 -1157.87361431602 -0.314698490926 -1157.89327068274 -0.019656366723 -1157.91881542072 -0.025544737980 -1157.92185623886 -0.003040818139 -1157.92203949892 -0.000183260061 -1157.92206379502 -0.000024296102 -1157.92185699598 0.000206799046 -1157.92185663578 0.000000360200 -1157.92185754681 -0.000000911032 -1157.92185767395 -0.000000127139 -1157.92185769484 -0.000000020896 -1157.92185769523 -0.000000000386 -1157.92185769547 -0.000000000237 -1157.92185769545 0.000000000021 -1157.92185770 16 1.152275376195e+03 -7.049477383007e+03 2.561736986832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134782. IVT= 300642 IEndB= 300642 NGot= 4160749568 MDV= 3085800947 LenX= 3085800947 LenY= 3085708090 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088847365. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 9.95D+02 1.61D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.91D+02 3.16D+00. 132 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 9.82D-01 9.24D-02. 132 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 6.76D-04 2.02D-03. 110 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.36D-07 3.61D-05. 21 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.46D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.52D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.387 24.152 282.607 -0.126 0.653 139.803 778.129 47.319 562.493 -0.261 2.019 257.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3872.600S Mon May 8 12:55:32 2017 -18.81316 -14.05136 -14.04843 -14.00846 -14.00786 -14.00559 -10.03586 -10.02464 -10.02252 -9.97312 -9.95954 -9.95922 -9.91731 -9.91730 -9.91614 -9.91612 -9.91447 -9.91246 -9.91220 -9.91103 -9.91068 -9.90839 -9.90616 -9.90479 -9.90418 -9.90144 -9.89858 -1.01181 -0.95634 -0.90781 -0.87473 -0.82541 -0.82075 -0.78414 -0.77134 -0.77073 -0.69570 -0.68763 -0.68700 -0.68146 -0.67828 -0.67729 -0.62129 -0.61895 -0.57983 -0.57114 -0.56102 -0.56007 -0.54567 -0.53456 -0.52346 -0.50696 -0.49199 -0.47398 -0.46982 -0.45730 -0.44876 -0.43807 -0.43647 -0.43579 -0.41873 -0.40398 -0.39592 -0.39410 -0.38881 -0.38720 -0.38594 -0.37817 -0.37798 -0.37596 -0.36511 -0.36322 -0.33507 -0.33356 -0.32981 -0.32199 -0.32066 -0.31538 -0.31477 -0.31276 -0.30556 -0.29892 -0.27586 -0.26021 -0.24595 -0.23535 -0.23212 -0.22895 -0.22769 -0.22679 -0.21870 -0.19516 -0.19343 -0.06800 -0.06273 -0.04616 -0.04439 -0.03986 -0.03870 -0.02132 -0.00883 0.05289 0.06405 0.06678 0.07059 0.08355 0.09227 0.09556 0.10329 0.10376 0.10944 0.12449 0.12702 0.12874 0.13381 0.13403 0.13420 0.13959 0.14151 0.14459 0.15164 0.15516 0.15978 0.16393 0.16826 0.17470 0.18767 0.19490 0.20572 0.21290 0.21589 0.21976 0.22067 0.22102 0.23420 0.23971 0.24687 0.25657 0.26055 0.26200 0.26809 0.26884 0.27292 0.27820 0.27993 0.28670 0.29501 0.29805 0.29853 0.30875 0.30988 0.31024 0.31291 0.32182 0.32793 0.32917 0.33765 0.34414 0.34481 0.34628 0.35360 0.35431 0.35713 0.36049 0.36461 0.36744 0.37036 0.37495 0.37759 0.38200 0.38285 0.38971 0.38983 0.39264 0.39907 0.39965 0.40307 0.40505 0.40877 0.41576 0.41758 0.43086 0.43123 0.43323 0.43789 0.44214 0.44501 0.44570 0.45125 0.45379 0.47349 0.47767 0.48239 0.48788 0.48987 0.49975 0.50283 0.54422 0.55253 0.55612 0.56489 0.58167 0.58339 0.58970 0.59391 0.59773 0.61015 0.61564 0.62122 0.62721 0.63308 0.63385 0.63979 0.65132 0.65539 0.65996 0.66486 0.67257 0.67686 0.69962 0.70269 0.71147 0.72905 0.73609 0.75911 0.78730 0.79992 0.82047 0.83808 0.84966 0.86544 0.87691 0.88654 0.89369 0.89682 0.90978 0.91105 0.91760 0.92340 0.93180 0.93993 0.94781 0.95224 0.97618 0.98097 1.00359 1.00594 1.02779 1.04233 1.04768 1.06132 1.07546 1.09208 1.10627 1.12275 1.13850 1.15181 1.16452 1.18157 1.19459 1.21414 1.24389 1.27871 1.28611 1.30119 1.30217 1.32215 1.39094 1.39863 1.42671 1.45428 1.45932 1.48663 1.50077 1.53525 1.54417 1.80479 22.27397 22.30077 22.30962 22.42878 22.44034 22.44986 22.51181 22.54918 22.55047 22.55081 22.55861 22.56258 22.62382 22.63157 22.63689 22.65275 22.67376 22.67707 22.75947 22.77021 22.77587 31.46654 31.48100 31.51521 31.54776 31.56753 41.55780 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 O N N N N N C C 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 H -0.268384 -0.413965 -0.415288 -0.163282 -0.090321 -0.134278 0.457154 0.455979 0.093509 0.020603 -0.453453 -0.323931 -0.449714 -0.332234 0.011695 0.424598 -0.199807 -0.224295 -0.197847 -0.217265 -0.257050 -0.256609 -0.356919 -0.357486 -0.198758 -0.198633 -0.246551 0.327297 0.338329 0.222011 0.321277 0.225474 0.298894 0.226563 0.227323 0.227306 0.222510 0.228240 0.228905 0.252516 0.252658 0.231005 0.231008 0.231217 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.268384 -0.086668 -0.076959 -0.163282 -0.090321 -0.134278 0.457154 0.455979 0.093509 0.020603 -0.231441 -0.002654 -0.224241 -0.033341 0.011695 0.424598 0.026756 0.003028 0.029459 0.005245 -0.028810 -0.027704 -0.104403 -0.104827 0.032248 0.032374 -0.015334 0.00000 1.72726386e-01 7.71267497e-01 7.26192509e-03 4.61386622e+02 2.41523967e+01 2.82606938e+02 -1.26442604e-01 6.52509678e-01 1.39802987e+02 -19.1328 -6.7517 -3.5538 -0.0009 -0.0008 -0.0003 4.0924 14.4336 30.3243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1154 13.4667 30.3083 35.8187 38.3781 49.7323 57.3033 69.0941 110.4312 169.5010 176.7843 182.8855 183.8796 205.3979 234.0280 263.9110 278.1478 294.2999 351.2858 386.5486 398.2331 408.9530 409.2875 409.6052 469.1385 509.2430 510.7933 574.9786 585.7507 591.0285 610.0121 613.0190 614.2332 645.3262 650.8008 656.2592 665.2101 692.8918 694.7112 697.0613 707.5508 728.3086 738.8877 766.9527 768.0046 772.4554 790.5727 813.3022 829.9301 835.8587 843.9947 845.0344 853.0530 897.8755 915.4652 916.1920 919.6695 969.1098 973.2309 974.0532 984.5279 985.2227 988.4451 991.4597 998.0245 1006.6106 1015.0851 1020.6769 1024.1996 1033.6811 1045.3844 1072.2293 1088.4494 1091.3509 1158.8925 1170.2245 1171.2451 1171.4978 1178.9645 1187.4054 1188.5541 1221.6490 1234.0555 1266.9941 1272.1199 1303.3428 1318.0237 1328.3731 1345.5838 1377.5720 1382.3423 1392.4176 1417.9137 1438.9644 1439.3390 1451.4674 1470.3700 1481.0260 1484.2062 1497.8630 1517.2246 1543.2993 1576.3488 1600.4747 1601.5885 1604.4684 1606.4991 1615.9326 1618.2730 3110.7651 3113.6872 3130.4552 3131.2115 3132.3095 3143.4452 3143.8118 3143.9805 3157.7744 3164.7811 3165.3592 3168.3157 3176.0163 3192.4547 3196.5233 3516.9378 3526.5841 3.8964 5.2397 4.0390 3.9788 5.6968 5.3182 5.7239 5.8243 5.8491 6.9753 7.5852 6.1223 8.7796 4.8334 5.1369 4.8208 4.5804 5.7803 7.4615 6.4164 8.8305 2.9177 2.9236 2.9081 4.0026 2.8695 2.8970 7.8649 8.0287 6.1638 6.5313 6.4426 6.4662 6.2447 1.9650 6.6191 2.3860 1.9866 1.9034 1.9598 2.2396 2.1968 7.3318 1.7841 1.6861 1.8101 6.0291 5.9501 7.1766 1.2481 1.2712 1.2720 4.9106 12.2769 1.4653 1.4394 1.4177 1.3759 1.3517 1.3446 6.1606 6.2079 6.0045 1.3288 1.3059 1.3034 3.2896 2.4780 2.4941 2.7332 3.4648 1.5027 1.5910 1.6690 1.9396 1.0550 1.0578 1.0542 1.5830 1.1118 1.1249 3.1181 2.4609 5.1828 4.3923 1.3236 1.5726 1.6085 2.8125 4.6534 10.0607 7.7210 2.8637 2.2082 2.5983 2.6612 2.3321 2.5046 2.3764 5.0707 4.1931 2.2725 6.0744 4.8532 5.5448 6.9240 4.4140 6.1442 6.1194 1.0885 1.0885 1.0870 1.0868 1.0851 1.0895 1.0934 1.0934 1.0937 1.0999 1.1000 1.0966 1.1008 1.0952 1.0944 1.0751 1.0750 0.0008 0.0006 0.0022 0.0030 0.0049 0.0077 0.0111 0.0164 0.0420 0.1181 0.1397 0.1206 0.1749 0.1201 0.1658 0.1978 0.2088 0.2950 0.5425 0.5649 0.8251 0.2875 0.2886 0.2875 0.5190 0.4384 0.4453 1.5320 1.6230 1.2686 1.4320 1.4265 1.4374 1.5322 0.4903 1.6796 0.6221 0.5619 0.5412 0.5611 0.6606 0.6865 2.3584 0.6183 0.5859 0.6363 2.2202 2.3189 2.9124 0.5138 0.5335 0.5351 2.1054 5.8314 0.7235 0.7119 0.7065 0.7613 0.7543 0.7516 3.5183 3.5503 3.4564 0.7696 0.7664 0.7782 1.9971 1.5210 1.5415 1.7206 2.2309 1.0179 1.1106 1.1712 1.5348 0.8512 0.8550 0.8524 1.2964 0.9236 0.9362 2.7418 2.2081 4.9019 4.1879 1.3247 1.6096 1.6722 3.0003 5.2029 11.3269 8.8199 3.3922 2.6939 3.1715 3.3032 2.9706 3.2368 3.0843 6.7029 5.6870 3.1890 8.8932 7.3245 8.3798 10.5020 6.7119 9.4528 9.4419 6.2059 6.2175 6.2759 6.2781 6.2728 6.3427 6.3672 6.3677 6.4254 6.4906 6.4935 6.4854 6.5420 6.5764 6.5883 7.8347 7.8775 0.1209 0.5913 0.2452 0.1201 0.2044 0.0112 0.2556 0.1246 0.7197 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