Gaussian 09 GINC-KIMIK2064 CBGUSER 000295001 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 509.14401919999966 0 1 AuxInfo=1/0/N:28,24,25,29,30,31,32,17,22,23,13,14,18,19,26,27,15,16,20,21,33,34,1,2,3,4,5,6,7,8,11,12,9,10/E:(2,3)(4,5)(6,7)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,33.1,34.1/rA:46ClClFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11;s12;s13s14;;;s9s11s13;s10s12s14;s15s18;s16s19;s13;s14;s1s15;s2s16;s24s25;s18;s19;s26s29;s27s30;s3s4s5s18;s6s7s8s19;s17;s22;s23;s11;s12;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28898.inp" -scrdir="/scratch/" chk=000295001.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295001 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 35 35 19 19 19 19 19 19 16 16 14 14 12 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 1 1 1 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 22 23 24 24 25 25 26 27 28 29 29 30 30 31 32 26 27 33 33 33 34 34 34 20 21 15 20 38 16 21 39 17 20 24 17 21 25 22 26 23 27 35 22 29 33 23 30 34 36 37 28 40 28 41 31 32 42 31 43 32 44 45 46 1.7226 1.7226 1.3435 1.3432 1.3435 1.3435 1.3435 1.3432 1.2112 1.2112 1.4244 1.417 1.0257 1.4244 1.417 1.0256 1.3996 1.4998 1.4025 1.3995 1.4998 1.4026 1.4088 1.4149 1.4088 1.4149 1.0925 1.3983 1.4001 1.5096 1.3983 1.4 1.5096 1.1025 1.1025 1.3977 1.0935 1.3976 1.0935 1.3942 1.3942 1.0915 1.397 1.0915 1.3971 1.0915 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 15 15 20 16 16 21 17 17 20 17 17 21 11 11 22 12 12 23 13 13 14 22 22 29 23 23 30 9 9 11 10 10 12 15 15 18 16 16 19 13 13 28 14 14 28 1 1 15 2 2 16 24 24 25 18 18 31 19 19 32 26 26 29 27 27 30 3 3 3 4 4 5 6 6 6 7 7 8 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 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 20 38 38 21 39 39 20 24 24 21 25 25 22 26 26 23 27 27 14 35 35 29 33 33 30 34 34 11 13 13 12 14 14 18 36 36 19 37 37 28 40 40 28 41 41 15 31 31 16 32 32 25 42 42 31 43 43 32 44 44 29 45 45 30 46 46 4 5 18 5 18 18 7 8 19 8 19 19 125.6552 116.5707 117.7605 125.6548 116.569 117.7617 120.8402 120.6114 118.4868 120.8585 120.6098 118.4701 122.2483 119.6069 118.1447 122.2496 119.6041 118.1462 119.1509 120.4098 120.4232 121.162 118.0379 120.8 121.1621 118.0363 120.8016 123.0009 124.2218 112.7718 122.9992 124.2178 112.7774 120.057 119.5456 120.3974 120.0557 119.5515 120.3927 119.725 119.9625 120.3083 119.7259 119.9505 120.3195 120.5758 117.969 121.4552 120.5752 117.9697 121.455 120.1698 119.9072 119.9179 119.3053 121.4839 119.2107 119.306 121.4861 119.2079 119.8757 120.0085 120.1158 119.8749 120.0104 120.1147 103.5481 103.5354 116.0756 104.1444 114.1025 113.9995 103.5266 103.556 116.0753 104.1446 114.0289 114.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 20 20 38 38 15 15 38 38 21 21 39 39 16 16 39 39 20 20 24 24 17 17 24 24 17 17 20 20 21 21 25 25 17 17 25 25 17 17 21 21 11 11 26 26 11 11 22 22 12 12 27 27 12 12 23 23 29 29 33 33 22 22 33 33 22 22 22 29 29 29 30 30 34 34 23 23 34 34 23 23 23 30 30 30 13 13 40 40 14 14 41 41 1 1 15 15 2 2 16 16 18 18 43 43 19 19 44 44 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 20 20 20 20 24 24 24 24 17 17 17 17 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 23 23 23 23 27 27 27 27 22 22 22 22 29 29 29 29 33 33 33 33 33 33 23 23 23 23 30 30 30 30 34 34 34 34 34 34 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 22 26 22 26 9 13 9 13 23 27 23 27 10 14 10 14 14 35 14 35 9 11 9 11 28 40 28 40 13 35 13 35 10 12 10 12 28 41 28 41 18 36 18 36 1 31 1 31 19 37 19 37 2 32 2 32 15 36 15 36 31 43 31 43 3 4 5 3 4 5 16 37 16 37 32 44 32 44 6 7 8 6 7 8 25 42 25 42 24 42 24 42 29 45 29 45 30 46 30 46 26 45 26 45 27 46 27 46 1.7553 -178.1443 -176.8671 3.2333 -2.1094 178.7139 176.4982 -2.6784 -1.5653 178.3241 177.0128 -3.0978 2.057 -178.7681 -176.5059 2.669 -177.9338 0.6129 -0.8291 177.7175 119.7392 -61.0959 -57.4258 121.7391 0.6712 -178.5895 177.8429 -1.4178 177.9313 -0.6151 0.829 -177.7175 -119.8691 60.9678 57.294 -121.8691 -0.671 178.5911 -177.8414 1.4207 -179.9742 -0.0215 -0.0732 179.8795 0.0898 -179.9904 -179.8139 0.1059 179.9886 0.0396 0.0976 -179.8514 -0.0977 179.9904 179.7963 -0.1157 -0.0026 -179.9548 -179.9115 0.1363 0.049 -179.9801 179.9553 -0.0737 -179.6454 -59.3374 60.1491 0.4453 120.7534 -119.7601 -0.025 179.9236 179.9396 -0.1118 -0.0338 179.9939 -179.9975 0.0303 -179.7646 -59.5472 59.9403 0.2001 120.4175 -120.095 -0.5039 -179.6895 178.7542 -0.4314 0.5038 179.6892 -178.7556 0.4299 179.8605 -0.0963 -0.0613 179.9819 -179.8552 0.0999 0.059 -179.9859 -0.0171 179.9397 -179.9887 -0.0319 0.017 -179.9381 179.9898 0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 27966 NPrTT= 144664 LenC2= 18957 LenP2D= 56241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 4.71D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00168 0.00350 0.00613 0.01117 0.01251 0.01319 0.01410 0.01421 0.01513 0.01544 0.01679 0.01690 0.01756 0.01779 0.01870 0.01892 0.01957 0.02003 0.02052 0.02066 0.02078 0.02081 0.02092 0.02102 0.02108 0.02111 0.02117 0.02137 0.02144 0.02156 0.02168 0.02203 0.02297 0.02409 0.02549 0.02728 0.05061 0.05363 0.09906 0.10414 0.10490 0.10805 0.15392 0.15808 0.15854 0.15928 0.15942 0.15983 0.15993 0.16001 0.16005 0.16008 0.16019 0.16052 0.19992 0.21889 0.22246 0.22370 0.22540 0.22775 0.23217 0.23393 0.23498 0.23529 0.23734 0.24280 0.24485 0.24639 0.24777 0.24928 0.24953 0.25002 0.25022 0.25053 0.25164 0.25640 0.25847 0.26365 0.26854 0.27413 0.29235 0.31387 0.31847 0.32495 0.33006 0.33255 0.33291 0.33364 0.34400 0.34409 0.34458 0.34462 0.34569 0.34645 0.34653 0.34668 0.36944 0.37160 0.38758 0.40491 0.41020 0.41183 0.41377 0.41677 0.41738 0.42470 0.43489 0.43564 0.43856 0.44211 0.44258 0.44431 0.45098 0.45454 0.45586 0.45695 0.45863 0.45922 0.46342 0.46630 0.47054 0.49922 0.53340 0.56123 0.56373 0.56544 0.62593 0.75697 0.97542 1.01611 1.75351 RFO step: Lambda=-1.45223325D-08. 1 2 3 0.00110079 0.00000188 0.00000000 0.00000180 0.00000030 0.00000030 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 R48 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 A76 A77 A78 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 D105 D106 D107 D108 3.46395 3.46448 2.68083 2.69360 2.66294 2.67552 2.66995 2.69199 2.39378 2.39524 2.66695 2.64938 1.93594 2.66669 2.64550 1.93454 2.67947 2.84769 2.68016 2.68109 2.85147 2.68066 2.68559 2.69030 2.68430 2.69230 2.07530 2.66240 2.67203 2.84310 2.66542 2.66940 2.84352 2.06299 2.06371 2.66373 2.06846 2.66393 2.06847 2.65018 2.64830 2.06816 2.66357 2.06595 2.66512 2.06510 2.06526 2.06524 2.23398 2.00072 2.04679 2.23434 1.99471 2.05399 2.15176 2.08685 2.04377 2.16750 2.08156 2.03366 2.15644 2.07641 2.05033 2.15981 2.07293 2.05044 2.10163 2.07790 2.10018 2.12538 2.08345 2.07389 2.12562 2.07164 2.08539 2.15128 2.12520 2.00658 2.14537 2.12019 2.01757 2.09123 2.06984 2.12200 2.09055 2.06701 2.12558 2.09718 2.06520 2.12068 2.10199 2.05963 2.12137 2.07517 2.06564 2.14236 2.07408 2.06662 2.14249 2.09695 2.09344 2.09279 2.07669 2.10840 2.09802 2.07699 2.10652 2.09962 2.08038 2.09484 2.10796 2.08027 2.09507 2.10785 1.84061 1.86585 1.95910 1.85251 1.95997 1.97642 1.86442 1.84625 1.96304 1.84718 1.97082 1.96281 -0.02803 3.11695 -3.10480 0.04018 -0.08184 3.07607 2.99345 -0.13182 -0.04007 3.10247 3.08240 -0.05825 0.06980 -3.08315 -3.05211 0.07813 -3.12030 -0.06786 -0.02314 3.02930 2.67750 -0.48015 -0.42068 2.70486 0.01856 -3.10628 3.11843 -0.00641 3.12149 0.07019 0.01377 -3.03752 -2.86571 0.28706 0.24285 -2.88757 0.00024 3.12109 -3.11003 0.01082 -3.13662 0.02148 0.00164 -3.12345 -0.00869 3.13934 3.13609 0.00093 -3.14095 -0.00951 -0.00029 3.13116 -0.00554 3.13758 3.13693 -0.00313 -0.00152 3.12306 3.10677 -0.05183 -0.00118 -3.13017 -3.10964 0.04455 2.49738 -1.71545 0.38255 -0.67652 1.39383 -2.79136 0.00109 -3.13001 -3.10522 0.04688 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0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00007 -0.00005 0.00010 0.00004 0.00001 0.00000 -0.00004 -0.00005 0.00004 0.00005 -0.00001 -0.00014 -0.00014 -0.00012 -0.00013 0.00005 0.00005 0.00003 0.00003 -0.00031 -0.00023 -0.00023 -0.00015 0.00014 0.00010 0.00006 0.00002 0.00005 0.00009 0.00002 0.00007 0.00031 0.00032 0.00034 0.00034 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 -0.00011 -0.00001 -0.00006 0.00022 0.00026 0.00017 0.00022 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00004 0.00003 0.00004 -0.00008 -0.00008 -0.00008 -0.00008 0.00008 0.00010 -0.00001 0.00001 -0.00002 -0.00005 0.00006 0.00003 0.00002 0.00001 0.00016 0.00015 -0.00003 -0.00006 -0.00018 -0.00021 -0.00390 -0.00396 -0.00379 -0.00376 -0.00382 -0.00365 -0.00001 -0.00003 -0.00008 -0.00010 0.00000 0.00001 0.00008 0.00009 0.00066 0.00066 0.00075 0.00059 0.00059 0.00068 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00003 0.00004 0.00004 0.00007 0.00002 0.00007 0.00002 -0.00006 -0.00004 -0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00007 0.00002 0.00000 0.00001 -0.00001 3.46395 3.46448 2.68091 2.69345 2.66303 2.67564 2.66982 2.69199 2.39379 2.39523 2.66696 2.64935 1.93594 2.66669 2.64550 1.93453 2.67946 2.84772 2.68018 2.68109 2.85149 2.68066 2.68562 2.69027 2.68433 2.69226 2.07531 2.66234 2.67209 2.84311 2.66538 2.66944 2.84354 2.06297 2.06370 2.66373 2.06846 2.66393 2.06847 2.65021 2.64833 2.06816 2.66354 2.06596 2.66510 2.06510 2.06526 2.06524 2.23399 2.00068 2.04682 2.23435 1.99470 2.05398 2.15183 2.08684 2.04371 2.16751 2.08157 2.03365 2.15644 2.07641 2.05034 2.15979 2.07295 2.05044 2.10163 2.07794 2.10015 2.12538 2.08369 2.07365 2.12562 2.07170 2.08534 2.15129 2.12517 2.00660 2.14538 2.12018 2.01757 2.09123 2.06987 2.12196 2.09055 2.06699 2.12560 2.09719 2.06517 2.12069 2.10198 2.05964 2.12137 2.07518 2.06563 2.14236 2.07408 2.06661 2.14249 2.09695 2.09344 2.09279 2.07668 2.10844 2.09799 2.07698 2.10652 2.09963 2.08038 2.09483 2.10798 2.08027 2.09504 2.10787 1.84058 1.86578 1.95905 1.85262 1.96002 1.97643 1.86442 1.84621 1.96299 1.84722 1.97088 1.96280 -0.02817 3.11681 -3.10492 0.04005 -0.08179 3.07612 2.99349 -0.13178 -0.04038 3.10224 3.08217 -0.05840 0.06994 -3.08305 -3.05205 0.07815 -3.12025 -0.06777 -0.02312 3.02936 2.67781 -0.47983 -0.42034 2.70520 0.01855 -3.10627 3.11839 -0.00642 3.12143 0.07008 0.01376 -3.03758 -2.86549 0.28732 0.24302 -2.88735 0.00023 3.12106 -3.11000 0.01083 -3.13659 0.02152 0.00167 -3.12341 -0.00877 3.13926 3.13601 0.00085 -3.14088 -0.00941 -0.00030 3.13117 -0.00556 3.13753 3.13699 -0.00311 -0.00150 3.12307 3.10693 -0.05168 -0.00120 -3.13023 -3.10982 0.04434 2.49348 -1.71941 0.37876 -0.68029 1.39001 -2.79501 0.00108 -3.13004 -3.10530 0.04677 0.00144 3.13170 3.10755 -0.04538 -2.75360 -0.64183 1.44734 0.42238 2.53415 -1.65986 -0.00472 3.14063 3.11956 -0.01829 -0.00474 3.13310 -3.12482 0.01302 -3.13874 0.00202 -0.00354 3.13721 -3.13444 0.00486 0.00566 -3.13822 0.00364 -3.13710 3.13275 -0.00800 -0.00469 3.13921 -3.13499 0.00890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.007379 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.918714e-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 R48 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 22 23 24 24 25 25 26 27 28 29 29 30 30 31 32 26 27 33 33 33 34 34 34 20 21 15 20 38 16 21 39 17 20 24 17 21 25 22 26 23 27 35 22 29 33 23 30 34 36 37 28 40 28 41 31 32 42 31 43 32 44 45 46 1.833 1.8333 1.4186 1.4254 1.4092 1.4158 1.4129 1.4245 1.2667 1.2675 1.4113 1.402 1.0245 1.4112 1.3999 1.0237 1.4179 1.5069 1.4183 1.4188 1.5089 1.4185 1.4212 1.4236 1.4205 1.4247 1.0982 1.4089 1.414 1.5045 1.4105 1.4126 1.5047 1.0917 1.0921 1.4096 1.0946 1.4097 1.0946 1.4024 1.4014 1.0944 1.4095 1.0933 1.4103 1.0928 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 15 15 20 16 16 21 17 17 20 17 17 21 11 11 22 12 12 23 13 13 14 22 22 29 23 23 30 9 9 11 10 10 12 15 15 18 16 16 19 13 13 28 14 14 28 1 1 15 2 2 16 24 24 25 18 18 31 19 19 32 26 26 29 27 27 30 3 3 3 4 4 5 6 6 6 7 7 8 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 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 20 38 38 21 39 39 20 24 24 21 25 25 22 26 26 23 27 27 14 35 35 29 33 33 30 34 34 11 13 13 12 14 14 18 36 36 19 37 37 28 40 40 28 41 41 15 31 31 16 32 32 25 42 42 31 43 43 32 44 44 29 45 45 30 46 46 4 5 18 5 18 18 7 8 19 8 19 19 127.9978 114.6325 117.2726 128.0181 114.2883 117.6851 123.2868 119.5679 117.0992 124.1888 119.2645 116.5202 123.5549 118.9694 117.4754 123.748 118.7703 117.4817 120.4146 119.055 120.3315 121.7752 119.3728 118.8251 121.7892 118.696 119.4842 123.2593 121.7652 114.9687 122.9204 121.4778 115.5985 119.8184 118.5932 121.5815 119.7796 118.4311 121.7866 120.1598 118.3272 121.5058 120.4352 118.0082 121.5456 118.8986 118.3522 122.7482 118.836 118.4084 122.7556 120.1464 119.9453 119.908 118.9855 120.8027 120.2079 119.0027 120.6946 120.2995 119.197 120.0257 120.7773 119.1905 120.0385 120.7708 105.4594 106.9052 112.2484 106.1412 112.2982 113.2405 106.8234 105.7825 112.4739 105.8356 112.9198 112.4608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 20 20 38 38 15 15 38 38 21 21 39 39 16 16 39 39 20 20 24 24 17 17 24 24 17 17 20 20 21 21 25 25 17 17 25 25 17 17 21 21 11 11 26 26 11 11 22 22 12 12 27 27 12 12 23 23 29 29 33 33 22 22 33 33 22 22 22 29 29 29 30 30 34 34 23 23 34 34 23 23 23 30 30 30 13 13 40 40 14 14 41 41 1 1 15 15 2 2 16 16 18 18 43 43 19 19 44 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 20 20 20 20 24 24 24 24 17 17 17 17 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 23 23 23 23 27 27 27 27 22 22 22 22 29 29 29 29 33 33 33 33 33 33 23 23 23 23 30 30 30 30 34 34 34 34 34 34 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 22 26 22 26 9 13 9 13 23 27 23 27 10 14 10 14 14 35 14 35 9 11 9 11 28 40 28 40 13 35 13 35 10 12 10 12 28 41 28 41 18 36 18 36 1 31 1 31 19 37 19 37 2 32 2 32 15 36 15 36 31 43 31 43 3 4 5 3 4 5 16 37 16 37 32 44 32 44 6 7 8 6 7 8 25 42 25 42 24 42 24 42 29 45 29 45 30 46 30 46 26 45 26 45 27 46 27 -1.6062 178.588 -177.892 2.3022 -4.6893 176.246 171.5122 -7.5525 -2.2956 177.7582 176.6087 -3.3375 3.9991 -176.6514 -174.873 4.4764 -178.7802 -3.8883 -1.326 173.5658 153.4094 -27.5105 -24.1033 154.9768 1.0633 -177.9768 178.6728 -0.3673 178.848 4.0216 0.7892 -174.0372 -164.1932 16.4471 13.9142 -165.4455 0.014 178.8255 -178.1915 0.6201 -179.7148 1.2307 0.0937 -178.9608 -0.4978 179.8708 179.6846 0.0531 -179.9634 -0.5449 -0.0165 179.402 -0.3174 179.77 179.7329 -0.1796 -0.0872 178.9383 178.0047 -2.9698 -0.0674 -179.3455 -178.1694 2.5525 143.0895 -98.2882 21.9183 -38.762 79.8603 -159.9332 0.0622 -179.3362 -177.9158 2.6857 0.0823 179.4323 178.0447 -2.6053 -157.8073 -36.8118 82.8836 24.167 145.1626 -95.1421 -0.2694 179.9454 178.7395 -1.0456 -0.273 179.5122 -179.0417 0.7435 -179.8406 0.1146 -0.2073 179.7479 -179.5869 0.2811 0.326 -179.806 0.2099 -179.745 179.4924 -0.4625 -0.2695 179.8634 -179.6222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 509.14401919999966 AuxInfo=1/0/N:28,24,25,29,30,31,32,17,22,23,13,14,18,19,26,27,15,16,20,21,33,34,1,2,3,4,5,6,7,8,11,12,9,10/E:(2,3)(4,5)(6,7)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,33.1,34.1/rA:46ClClFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11;s12;s13s14;;;s9s11s13;s10s12s14;s15s18;s16s19;s13;s14;s1s15;s2s16;s24s25;s18;s19;s26s29;s27s30;s3s4s5s18;s6s7s8s19;s17;s22;s23;s11;s12;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198266 0.000000 6.717144 11.425390 0.000000 6.666108 10.752365 2.110582 0.000000 6.664545 11.192741 2.110662 2.119208 0.000000 11.428499 6.717157 16.439133 15.154789 16.131883 0.000000 11.189298 6.665465 16.119076 14.738519 15.546848 2.110525 0.000000 10.752942 6.665151 15.149296 13.694753 14.750530 2.110715 2.119212 0.000000 5.269807 7.906514 6.059480 4.668263 4.695439 12.108652 11.215725 10.649710 0.000000 7.907166 5.269803 12.107316 10.646660 11.226834 6.059521 4.684503 4.678974 6.684399 0.000000 3.004881 6.107790 6.138895 5.302285 5.306935 11.275407 10.612460 10.132331 2.311792 6.458199 0.000000 6.106804 3.004827 11.271219 10.127535 10.618443 6.138902 5.302271 5.306932 6.456350 2.311790 5.438338 0.000000 5.017355 6.142043 8.106811 6.873259 6.899610 10.267158 9.219231 8.967082 2.399924 4.679317 2.429553 4.362126 0.000000 6.141526 5.017515 10.265702 8.960675 9.227723 8.106895 6.891356 6.881247 4.678762 2.399878 4.362379 2.429636 2.413663 0.000000 2.729318 6.895215 4.853129 4.307153 4.308895 12.263653 11.763915 11.145314 2.910695 7.748516 1.424389 6.630869 3.801187 5.750221 0.000000 6.894985 2.729328 12.259355 11.142582 11.770298 4.853106 4.306227 4.309738 7.746966 2.910663 6.631668 1.424396 5.750287 3.801265 7.712802 0.000000 5.086808 5.086977 8.878483 7.596806 7.906701 8.880026 7.898237 7.602757 3.470199 3.470945 3.046833 3.046155 1.399617 1.399492 4.404309 4.404105 0.000000 4.499029 9.114036 2.422141 2.395615 2.394500 14.304693 13.911584 13.087086 4.120393 9.888513 3.750214 8.932043 5.870269 7.976930 2.431719 9.956213 6.593132 0.000000 9.114431 4.499022 14.299902 13.085989 13.919263 2.422137 2.394878 2.395241 9.886983 4.120389 8.933429 3.750226 7.977086 5.870309 9.956877 2.431702 6.593132 12.086343 0.000000 4.404681 6.754156 6.608191 5.415588 5.438453 11.251746 10.384957 9.923907 1.211157 5.931517 1.417029 5.424960 1.499835 3.797592 2.527832 6.729416 2.522046 4.399518 8.961543 0.000000 6.754023 4.404703 11.249465 9.919380 10.393819 6.608262 5.430217 5.423655 5.930748 1.211161 5.425875 1.417042 3.797754 1.499827 6.729846 2.527844 2.522161 8.961729 4.399543 5.043300 0.000000 4.020445 8.223584 3.682547 2.975928 2.980527 13.280510 12.754940 12.019959 2.783372 8.598715 2.480973 7.745166 4.480047 6.630720 1.408832 8.850991 5.255699 1.398263 11.027947 3.002605 7.677768 0.000000 8.223415 4.020425 13.275554 12.017040 12.762322 3.682575 2.976407 2.980046 8.596809 2.783307 7.745981 2.480956 6.630595 4.480024 8.851022 1.408788 5.255372 11.027272 1.398305 7.677159 3.002570 9.899849 0.000000 6.032151 6.999230 8.890530 7.694039 7.432999 10.902364 9.632062 9.619390 3.052065 5.050422 3.507771 5.048317 1.402471 2.795580 4.813991 6.470397 2.434121 6.749246 8.650930 2.494587 4.294435 5.369258 7.267566 0.000000 6.998601 6.032662 10.902244 9.611345 9.640548 8.889214 7.424981 7.703916 5.050578 3.051018 5.048060 3.508680 2.795555 1.402615 6.470133 4.814501 2.434119 8.650804 6.749416 4.294426 2.494486 7.267521 5.369610 2.422902 0.000000 1.722643 6.599650 5.038271 4.980555 4.978126 12.401313 12.087760 11.477952 4.314184 8.415128 2.454030 6.962582 4.862912 6.518627 1.414915 7.888080 5.246863 2.776835 10.103757 3.790706 7.331362 2.422260 9.119424 5.894976 7.325881 0.000000 6.599884 1.722643 12.397492 11.477160 12.093164 5.038269 4.978871 4.979790 8.414104 4.314194 6.963825 2.454018 6.519026 4.863050 7.888561 1.414935 5.246994 10.103581 2.776827 7.331385 3.790751 9.119870 2.422259 7.326324 5.895379 7.808262 0.000000 6.944176 6.944795 10.276222 9.042690 8.827596 10.274986 8.819314 9.052200 4.381182 4.380266 4.697580 4.698273 2.421683 2.421705 6.070435 6.070844 2.808275 8.106749 8.106819 3.782867 3.782702 6.722004 6.722196 1.397735 1.397603 7.050600 7.051014 0.000000 3.983313 8.890515 2.817045 3.486838 3.479528 14.415435 14.176978 13.363591 5.206054 10.409560 4.252401 9.174223 6.601543 8.538962 2.828458 10.086298 7.177102 1.400082 12.200668 5.226295 9.413327 2.437502 11.236342 7.550311 9.298080 2.415778 10.036646 8.854615 0.000000 8.891262 3.983320 14.411026 13.364053 14.183789 2.817037 3.484055 3.482296 10.408396 5.206032 9.175908 4.252381 8.539337 6.601605 10.087302 2.828434 7.177289 12.201034 1.400044 9.413442 5.226307 11.237357 2.437505 9.298337 7.550430 10.037181 2.415768 8.854706 12.154263 0.000000 2.676592 7.689057 4.213790 4.661465 4.655086 13.495852 13.304919 12.593608 5.278697 9.730987 3.740949 8.267032 6.170071 7.886319 2.450442 9.115634 6.589319 2.413849 11.253479 4.974680 8.669456 2.807508 10.336027 7.175707 8.701073 1.394219 8.943850 8.381870 1.397031 11.110754 0.000000 7.689761 2.676578 13.491918 12.594292 13.310595 4.213813 4.658787 4.657799 9.730073 5.278695 8.268661 3.740917 7.886807 6.170176 9.116572 2.450432 6.589573 11.253779 2.413849 8.669679 4.974706 10.336951 2.807520 8.701469 7.175921 8.944330 1.394189 8.382108 11.110692 1.397060 9.996199 0.000000 6.008545 10.528980 1.343498 1.343167 1.343503 15.437377 15.008976 14.098965 4.722062 10.883546 4.974261 10.146097 6.818266 9.011193 3.798330 11.195747 7.634279 1.509580 13.270413 5.318694 10.041118 2.493662 12.189708 7.583527 9.610237 4.286183 11.430974 8.968766 2.530515 13.461433 3.806096 12.579935 0.000000 10.529201 6.008532 15.431731 14.097208 15.017211 1.343503 1.343486 1.343186 10.881541 4.722009 10.147260 4.974256 9.011099 6.818227 11.196159 3.798292 7.634061 13.270077 1.509575 10.040609 5.318670 12.190098 2.493672 9.610188 7.583682 11.430904 4.286170 8.968758 13.460738 2.530497 12.579352 3.806108 14.381569 0.000000 4.655318 4.655359 8.524704 7.246553 7.794307 8.527794 7.786242 7.250862 3.668919 3.670580 2.939287 2.938114 2.168027 2.168056 4.117312 4.117016 1.092464 6.254353 6.254570 2.743366 2.743848 5.007647 5.007326 3.424738 3.424852 4.828836 4.829009 3.900401 6.739807 6.740275 6.116575 6.117042 7.341871 7.341813 0.000000 4.903265 8.681232 4.022427 2.841957 2.853606 13.361873 12.708175 11.972828 2.044309 8.377791 2.723631 7.816807 4.167016 6.418273 2.175374 8.993149 5.078219 2.175040 11.138232 2.679805 7.548272 1.102524 9.947443 4.929432 6.944161 3.425464 9.424709 6.302876 3.435702 11.480757 3.910019 10.676381 2.692875 12.216277 4.959321 0.000000 8.680736 4.903279 13.356441 11.968321 12.716080 4.022361 2.845301 2.850069 8.375441 2.044293 7.817231 2.723713 6.417893 4.167023 8.992759 2.175381 5.077636 11.137081 2.175009 7.547291 2.679837 9.946986 1.102502 6.944131 4.930024 9.423868 3.425482 6.303199 11.479296 3.435646 10.675051 3.910008 12.215383 2.692788 4.958587 9.872023 0.000000 2.500566 5.196671 6.945540 6.239226 6.225143 10.671778 10.036371 9.677392 3.197038 6.075144 1.025684 4.770477 2.521061 3.998678 2.094732 5.930899 2.823436 4.525472 8.290279 2.100938 4.954356 3.374438 7.134703 3.581054 4.742899 2.601784 6.159611 4.566725 4.782997 8.449828 3.992238 7.473001 5.851980 9.573645 2.708533 3.735184 7.304494 0.000000 5.194378 2.500333 10.666664 9.671111 10.039957 6.945429 6.221928 6.242551 6.072595 3.197014 4.769148 1.025642 3.997989 2.521196 5.928629 2.094686 2.822006 8.287367 4.525439 4.952575 2.100929 7.132377 3.374406 4.743353 3.582687 6.156899 2.601647 4.568118 8.446615 4.782903 7.469887 3.992090 9.570903 5.851964 2.705719 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1.411150 5.733474 3.826323 7.388251 0.000000 4.679695 4.609413 8.946073 8.297857 7.689617 9.036606 7.833353 8.195763 3.682675 3.714337 2.936803 2.933130 1.417916 1.418770 4.309984 4.318375 0.000000 4.611824 7.918475 2.427400 2.433645 2.433602 14.439719 13.868959 13.777787 4.239838 10.259741 3.764701 8.721605 5.940757 8.045509 2.448643 9.706548 6.630053 0.000000 8.248098 4.612006 14.467612 13.634167 13.734035 2.428485 2.432352 2.435446 10.245921 4.236304 8.811570 3.766579 8.080274 5.950397 9.784169 2.448951 6.667482 12.049473 0.000000 4.379944 6.108016 6.604002 6.103673 5.183660 11.488327 10.393362 10.640747 1.266735 6.252110 1.401990 5.357786 1.506935 3.866057 2.528539 6.667695 2.574241 4.465964 9.080640 0.000000 6.220379 4.371606 11.420450 10.686812 10.246723 6.698751 5.287726 5.861480 6.229469 1.267505 5.375515 1.399938 3.874564 1.508931 6.672600 2.526789 2.587611 9.046482 4.469876 5.161173 0.000000 4.123596 7.169054 3.643745 3.346822 2.793844 13.474375 12.752719 12.747293 2.884039 8.979664 2.495719 7.585731 4.545268 6.712589 1.421153 8.668474 5.307034 1.408881 11.058633 3.061122 7.788693 0.000000 7.456785 4.123437 13.486861 12.672905 12.622470 3.695375 2.848018 3.208215 8.970341 2.877317 7.667580 2.497247 6.745729 4.553711 8.738404 1.420470 5.345094 11.061213 1.410478 7.821729 3.063855 9.986866 0.000000 6.290318 7.012514 8.866494 8.378368 7.194482 11.040220 9.524301 10.083436 2.867615 5.074560 3.694810 5.156832 1.418282 2.836189 4.979852 6.563746 2.450854 6.890901 8.777381 2.495908 4.342398 5.486475 7.386618 0.000000 6.974699 6.357494 10.936444 10.322861 9.417694 8.974481 7.262497 8.017994 5.080341 2.824784 5.130318 3.722128 2.830126 1.418543 6.538498 4.996569 2.448029 8.757005 6.882445 4.335274 2.490110 7.369052 5.473967 2.443363 0.000000 1.833045 5.332452 5.004726 4.978368 5.021460 12.006624 11.577099 11.608349 4.374784 8.379219 2.442288 6.519337 4.866772 6.395882 1.423647 7.363108 5.046041 2.778846 9.668335 3.782608 7.114045 2.431737 8.769592 6.122735 7.385037 0.000000 5.528977 1.833325 11.893513 11.194753 11.372510 5.010323 5.016100 4.979916 8.294241 4.368731 6.507005 2.440573 6.395684 4.872900 7.300955 1.424703 5.028691 9.504484 2.778739 7.075084 3.779517 8.625949 2.432137 7.417337 6.160975 7.010801 0.000000 7.175113 7.252750 10.268748 9.738945 8.597156 10.376775 8.668866 9.391106 4.261945 4.227732 4.874269 4.906224 2.450978 2.454678 6.230713 6.254090 2.826282 8.252364 8.250732 3.803511 3.802172 6.845559 6.840360 1.409585 1.409690 7.268889 7.314950 0.000000 4.104925 7.566195 2.852838 3.183625 3.707354 14.277130 13.907918 13.788870 5.327953 10.618566 4.270187 8.842055 6.661013 8.532923 2.860302 9.680022 7.126727 1.413976 11.946216 5.283043 9.368218 2.466237 11.076438 7.753016 9.397202 2.425281 9.278315 9.054393 0.000000 7.880983 4.105751 14.260265 13.468914 13.739601 2.793265 3.660044 3.326569 10.571699 5.322837 8.899829 4.269860 8.554397 6.668482 9.710489 2.860300 7.143085 11.877806 1.412583 9.374332 5.283459 11.015597 2.466583 9.422589 7.763377 9.397118 2.425052 9.072252 11.615434 0.000000 2.787188 6.313609 4.226828 4.439934 4.849170 13.082888 12.797906 12.733928 5.378239 9.741741 3.747187 7.817485 6.198542 7.788472 2.480644 8.566064 6.430794 2.432609 10.791058 5.000468 8.477100 2.839121 9.979589 7.413509 8.774309 1.402416 8.073469 8.610915 1.409500 10.398676 0.000000 6.563565 2.787422 12.995289 12.273770 12.594822 4.190921 4.811269 4.544280 9.660679 5.372469 7.825897 3.745207 7.793420 6.204322 8.527829 2.480789 6.422187 10.639940 2.432331 8.448341 4.998087 9.848724 2.839623 8.804839 7.444455 8.110852 1.401420 8.650233 10.303374 1.410321 9.060825 0.000000 6.115811 9.355899 1.418637 1.425390 1.409167 15.794713 15.171683 15.023423 4.887634 11.430230 5.010886 10.030134 6.936267 9.171262 3.822681 11.052937 7.774408 1.504502 13.393294 5.433217 10.254946 2.515516 12.378203 7.714159 9.758941 4.282895 10.903094 9.109921 2.512805 13.259027 3.804203 12.043928 0.000000 9.734843 6.116098 15.881049 14.988920 15.060607 1.415827 1.412878 1.424539 11.436194 4.870133 10.152771 5.005336 9.209210 6.934635 11.180195 3.817285 7.821075 13.456864 1.504727 10.309214 5.426995 12.427324 2.508352 9.761748 7.670738 11.127752 4.282964 9.072822 13.402372 2.520301 12.269269 3.809859 14.773267 0.000000 3.883595 3.695254 8.620156 7.907438 7.573214 8.726064 7.781167 7.948917 3.985073 4.068625 2.664108 2.653997 2.174625 2.189209 3.879360 3.896464 1.098201 6.226171 6.306730 2.795421 2.838227 5.009132 5.093901 3.438789 3.446017 4.394078 4.344749 3.921221 6.557555 6.590432 5.752646 5.726294 7.463483 7.576855 0.000000 4.978954 7.750795 3.980774 3.511226 2.467909 13.775332 12.897971 12.918394 2.154999 8.906835 2.732462 7.770433 4.247436 6.576563 2.167134 8.946423 5.225675 2.188087 11.347278 2.755930 7.781536 1.091688 10.198200 4.972659 7.052966 3.420162 9.065806 6.366382 3.460050 11.430626 3.930672 10.342611 2.745731 12.655130 5.123880 0.000000 8.033157 4.977236 13.816928 12.981206 12.791590 4.065886 2.583004 3.272708 8.922629 2.146637 7.871174 2.732690 6.616438 4.253434 9.047043 2.165051 5.278293 11.398506 2.191990 7.833729 2.758956 10.240408 1.092066 7.060307 4.934049 9.234363 3.419968 6.336021 11.537069 3.461867 10.506953 3.931587 12.665047 2.736909 5.243474 10.340994 0.000000 2.428752 4.355070 6.854075 6.551549 6.074741 10.369240 9.581435 9.842909 3.231732 5.995931 1.024458 4.418878 2.552803 3.891014 2.060696 5.535855 2.567393 4.509206 7.973022 2.081193 4.746915 3.370228 6.863230 3.881340 4.856445 2.547643 5.615143 4.853267 4.758104 8.022408 3.948462 6.932364 5.858153 9.343334 2.115158 3.735722 7.131174 0.000000 4.363498 2.417049 10.209465 9.582273 9.390069 6.901933 6.112289 6.423615 5.916565 3.232859 4.347010 1.023712 3.883039 2.569490 5.417684 2.056150 2.524667 7.797019 4.504608 4.688068 2.083151 6.704591 3.367127 4.902213 3.948484 5.518218 2.538438 4.925870 7.862429 4.750125 6.811119 3.938176 9.143418 5.848521 1.977709 6.972214 3.733354 3.500747 0.000000 6.771412 7.921883 8.455920 8.057172 6.650741 12.134705 10.605802 11.156732 2.535273 6.145557 3.973051 6.226273 2.164003 3.930349 5.079675 7.635127 3.432188 6.690788 9.867560 2.651221 5.436592 5.323243 8.478964 1.094583 3.444613 6.339944 8.441751 2.190352 7.688873 10.492303 7.531077 9.836072 7.341652 10.853923 4.325883 4.648387 8.150172 4.380564 5.914179 0.000000 7.877191 6.862320 12.031009 11.397941 10.499223 8.565249 6.680744 7.594553 6.152925 2.452170 6.198028 3.999696 3.924367 2.160717 7.607580 5.090633 3.428406 9.845899 6.658687 5.429659 2.634449 8.460536 5.285346 3.444893 1.094588 8.405200 6.384999 2.190868 10.463982 7.689258 9.801139 7.565398 10.851124 7.257464 4.335990 8.143352 4.566515 5.865314 4.459226 4.366201 0.000000 8.201504 8.309350 10.936527 10.449677 9.161663 11.046239 9.206344 10.028582 4.923391 4.871103 5.824556 5.860735 3.442322 3.444776 7.139481 7.163970 3.920685 9.042155 9.027342 4.669110 4.663087 7.642461 7.623729 2.173668 2.173361 8.231463 8.290119 1.094425 9.918653 9.934639 9.548334 9.597776 9.799288 9.734831 5.015194 7.067506 7.012358 5.868089 5.957075 2.528008 2.528122 0.000000 4.962586 8.402668 2.581492 3.213539 4.062548 15.149067 14.871077 14.698330 6.337273 11.676927 5.363353 9.852645 7.750378 9.617228 3.953508 10.634060 8.212637 2.185801 12.850852 6.359459 10.424532 3.455527 12.034935 8.825984 10.490294 3.419596 10.151980 10.137891 1.093255 12.447331 2.175433 11.109198 2.726127 14.317622 7.618946 4.364094 12.535048 5.831340 8.866668 8.724870 11.556677 10.990001 0.000000 8.735587 4.964192 15.144411 14.343991 14.702050 2.458513 3.987089 3.456638 11.629515 6.331950 9.916226 5.362580 9.639619 7.757325 10.671569 3.953056 8.229991 12.784942 2.183025 10.432769 6.359576 11.976379 3.454898 10.515205 8.834451 10.283873 3.419442 10.153958 12.455567 1.092806 11.219039 2.176780 14.169780 2.736638 7.654149 12.427030 4.365193 9.034170 5.822818 11.584700 8.722420 11.003404 13.244788 0.000000 2.897581 6.284060 4.905955 5.236563 5.826967 13.076030 12.963355 12.879795 6.409070 10.214838 4.608922 8.154420 7.027220 8.408233 3.462674 8.756602 7.107769 3.431847 10.867489 5.933358 8.953464 3.931864 10.171852 8.284394 9.472782 2.166806 8.101394 9.417992 2.181186 10.342948 1.092888 8.963383 4.691169 12.364738 6.346526 5.023338 10.790579 4.623790 7.140518 8.471820 10.462138 10.383360 2.518810 11.091187 0.000000 6.503213 2.898375 12.948030 12.274049 12.734497 4.848725 5.773257 5.390273 10.110377 6.403596 8.135009 4.606464 8.404043 7.032197 8.676434 3.463031 7.085573 10.656771 3.431293 8.903975 5.930079 9.992545 3.932360 9.506711 8.326265 8.091744 2.166037 9.469534 10.182837 2.181849 8.905323 1.092875 12.072356 4.698835 6.286312 10.583360 5.024247 7.242006 4.612688 10.501748 8.523747 10.452089 10.910322 2.520803 8.682961 0.000000 0.2064847 0.0377924 0.0332608 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= 341 341 341 341 341 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 27966 NPrTT= 144664 LenC2= 19088 LenP2D= 56540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.16D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 333 333 333 333 333 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2621.95513802531 -2621.76559357634 0.189544448966 -2622.36638020747 -0.600786631128 -2622.35193644734 0.014443760134 -2622.50672020850 -0.154783761164 -2622.57264256460 -0.065922356102 -2622.57391276196 -0.001270197360 -2622.57422998139 -0.000317219429 -2622.57425614678 -0.000026165389 -2622.57449442934 -0.000238282560 -2622.57451029049 -0.000015861155 -2622.57450043051 0.000009859981 -2622.57451232202 -0.000011891506 -2622.57451280468 -0.000000482663 -2622.57451280805 -0.000000003369 -2622.57451280825 -0.000000000201 -2622.57451280848 -0.000000000227 -2622.57451281 17 2.614661612410e+03 -1.345628552328e+04 4.582471535983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456402 IEndB= 456402 NGot= 402653184 MDV= 402358203 LenX= 402358203 LenY= 402213362 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. -1.07746466e-02 1.05417140e+00 2.77702415e+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 46 17 17 9 9 9 9 9 9 8 8 7 7 6 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 0.037779151 0.010957011 0.027895563 -0.037969858 0.009808806 0.028068940 -0.042644830 0.056718629 0.011022274 0.035074876 -0.006246567 -0.064883370 -0.018504188 -0.065066681 0.030516755 0.041298076 0.057666491 0.011411039 0.020042040 -0.064860053 0.029876712 -0.035038445 -0.006472209 -0.064942732 -0.046391523 -0.035860207 -0.045428149 0.047331132 -0.034520105 -0.045512981 -0.004078307 0.003049396 -0.002853651 0.003995628 0.003149570 -0.002894847 -0.010358446 0.001971472 -0.001306408 0.010345188 0.002162483 -0.001289131 0.011134455 -0.009601225 -0.000450792 -0.010888960 -0.009904866 -0.000401103 -0.000198242 0.008993870 0.002315495 -0.007813018 0.002675710 -0.002953425 0.007777031 0.002810788 -0.002948082 0.041238418 0.037328935 0.045926678 -0.042222816 0.036180738 0.045989160 -0.003016451 -0.013175266 -0.009876539 0.003400476 -0.013029964 -0.009920710 -0.007909921 -0.006230796 0.000878245 0.008187740 -0.005913972 0.000819828 -0.024683595 -0.007720201 -0.018253021 0.024794533 -0.006960176 -0.018356072 0.000113248 -0.011046619 0.004145653 -0.009599509 0.006862355 -0.001045991 0.009354843 0.007140001 -0.001089312 -0.002456032 0.006276331 0.002683908 0.002295507 0.006359486 0.002654862 0.026717032 0.012621927 0.022629853 -0.026954164 0.011741532 0.022856184 -0.000038165 0.002343735 -0.001291275 0.001149917 0.006562502 0.004850689 -0.001310683 0.006488976 0.004898785 -0.001026208 -0.000523500 -0.001138212 0.001037588 -0.000495819 -0.001102579 -0.001185581 0.000196898 -0.000367004 0.001170667 0.000230792 -0.000378436 0.000036018 -0.001857677 0.001223950 -0.002012864 -0.000483214 -0.001452832 0.002025138 -0.000428339 -0.001428222 0.000798738 0.000067715 0.000447410 -0.000795633 0.000031309 0.000452893 0.065066681 0.021796470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2622.63599754343 -2622.63618732447 -0.000189781040 -2622.63618904333 -0.000001718866 -2622.63625991749 -0.000070874159 -2622.63626255920 -0.000002641714 -2622.63626562152 -0.000003062314 -2622.63627859944 -0.000012977925 -2622.63627982410 -0.000001224661 -2622.63627984756 -0.000000023460 -2622.63627984773 -0.000000000167 -2622.63627984775 -0.000000000019 -2622.63627984783 -0.000000000076 -2622.63627985 12 2.612344184640e+03 -1.345036328037e+04 4.580858536636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456402 IEndB= 456402 NGot= 402653184 MDV= 402358203 LenX= 402358203 LenY= 402213362 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.750347 -100.749617 -24.313248 -24.312722 -24.310996 -24.310591 -24.305515 -24.304868 -18.773713 -18.772646 -14.080857 -14.080257 -10.161545 -10.161084 -10.044582 -10.044418 -10.008583 -10.007863 -10.007072 -10.006551 -9.967684 -9.967008 -9.961725 -9.961511 -9.961254 -9.957828 -9.957008 -9.953409 -9.952498 -9.949571 -9.948943 -9.946145 -9.944837 -9.943662 -9.229219 -9.228495 -7.054716 -7.053989 -7.041419 -7.041025 -7.040726 -7.040266 -1.195237 -1.194661 -1.121697 -1.120958 -1.113523 -1.113213 -0.989168 -0.988590 -0.909044 -0.908523 -0.844116 -0.842514 -0.823035 -0.810697 -0.809909 -0.749517 -0.742223 -0.734755 -0.733474 -0.718132 -0.715243 -0.654366 -0.653315 -0.638099 -0.635779 -0.606474 -0.600201 -0.590783 -0.582861 -0.569035 -0.557186 -0.552530 -0.545042 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6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 34 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S 0.74384 1.22401 0.97492 1.00974 1.08898 0.93658 1.78678 1.80097 1.79955 0.22848 0.22733 0.22791 0.72026 0.90137 0.87878 0.65973 0.92386 0.91391 0.74384 1.22400 0.97495 1.00969 1.08897 0.93761 1.78465 1.80054 1.80209 0.22862 0.22733 0.22777 0.69350 0.89618 0.91049 0.61814 0.91533 0.96430 1.13103 0.86124 1.03047 0.91368 1.21692 1.35548 1.33626 0.38581 0.47677 0.45768 1.13105 0.86124 1.03160 0.91339 1.41371 1.37274 1.11772 0.49869 0.48612 0.33626 1.13103 0.86123 1.03123 0.91219 1.40698 1.09401 1.40948 0.49358 0.31948 0.49679 1.13102 0.86124 1.03053 0.91166 1.25823 1.27155 1.38067 0.40828 0.42663 0.48554 1.13103 0.86123 1.03095 0.91405 1.39693 1.15974 1.35229 0.48760 0.35665 0.46749 1.13105 0.86123 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0.246078 0.272925 0.274941 0.266119 0.265959 0.00000 -1.19591921e-01 1.27988016e+00 1.29996765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3040 3.2531 3.3042 4.6468 -282.2622 -184.2017 -213.8655 0.6026 -5.4294 -1.3265 -55.4857 42.5748 12.9109 0.6026 -5.4294 -1.3265 -22.1958 -100.8672 -75.7541 9.2410 110.0964 87.4949 4.4959 -34.0675 3.0225 -8.6738 -33991.4744 -4748.0479 -872.1550 -129.2797 -162.3548 -89.5890 -189.5914 46.8433 -143.6358 -5255.4083 -5084.3881 -1110.0142 42.6431 -45.4484 -35.4781 0 -2622.6362798 4.688E-9 9.465E-6 -41.2522883,31.6533216,9.5989667,0.4480067,-4.0366592,-0.9862059 C01 [X(C22H12Cl2F6N2O2)] -0.1195919 1.2798802 1.2999676 @ 0.000000142 0.000001056 0.000002257 -0.000003934 0.000003681 -0.000000045 0.000013063 -0.000013736 0.000005875 -0.000006290 -0.000018809 0.000030015 0.000001498 -0.000017426 -0.000002045 0.000002157 0.000008114 -0.000001958 -0.000002633 0.000011582 -0.000001187 -0.000000433 -0.000002615 0.000008903 0.000013192 0.000005765 0.000001848 -0.000002859 0.000007380 0.000000280 -0.000007136 0.000007523 0.000005345 0.000002558 0.000001113 0.000001021 -0.000004571 -0.000006095 0.000003281 0.000003306 0.000002757 -0.000001152 0.000010198 0.000002884 -0.000000247 -0.000003967 -0.000006339 -0.000001058 0.000004086 0.000006424 0.000001279 -0.000005452 -0.000027880 0.000032788 0.000008975 0.000021088 0.000007351 -0.000005199 -0.000012742 -0.000004042 0.000005241 -0.000003029 0.000003676 -0.000001512 0.000001138 -0.000002310 -0.000003371 -0.000004599 -0.000004249 -0.000001623 0.000002516 0.000001639 0.000003018 0.000000254 0.000001278 -0.000002699 -0.000010030 -0.000008591 0.000008454 0.000000160 -0.000003327 0.000001774 -0.000001086 0.000002824 0.000000214 0.000001509 -0.000014732 -0.000002174 -0.000002573 0.000002450 -0.000001326 0.000006920 -0.000003515 -0.000005989 0.000005878 -0.000001825 -0.000003272 0.000047797 -0.000055307 -0.000004876 -0.000013509 -0.000012027 -0.000001313 -0.000002286 -0.000002484 -0.000003120 0.000000321 0.000004878 -0.000000784 -0.000000496 0.000000317 0.000000616 -0.000001456 0.000000279 -0.000000988 0.000001522 -0.000000857 0.000002258 -0.000001464 0.000002875 0.000001281 0.000001139 0.000002282 0.000002301 -0.000000314 0.000001283 -0.000004922 -0.000000525 0.000002295 -0.000000442 0.000000280 -0.000002428 -0.000001883 -0.000002376 -0.000001315 -0.000001565 0.000000584 -0.000001615 509.14401919999966 AuxInfo=1/0/N:28,24,25,29,30,31,32,17,22,23,13,14,18,19,26,27,15,16,20,21,33,34,1,2,3,4,5,6,7,8,11,12,9,10/E:(2,3)(4,5)(6,7)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,33.1,34.1/rA:46ClClFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11;s12;s13s14;;;s9s11s13;s10s12s14;s15s18;s16s19;s13;s14;s1s15;s2s16;s24s25;s18;s19;s26s29;s27s30;s3s4s5s18;s6s7s8s19;s17;s22;s23;s11;s12;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295001 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H12Cl2F6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 509.14401919999966 0 1 AuxInfo=1/0/N:28,24,25,29,30,31,32,17,22,23,13,14,18,19,26,27,15,16,20,21,33,34,1,2,3,4,5,6,7,8,11,12,9,10/E:(2,3)(4,5)(6,7)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,33.1,34.1/rA:46ClClFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11;s12;s13s14;;;s9s11s13;s10s12s14;s15s18;s16s19;s13;s14;s1s15;s2s16;s24s25;s18;s19;s26s29;s27s30;s3s4s5s18;s6s7s8s19;s17;s22;s23;s11;s12;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30979.inp" -scrdir="/scratch/" chk=000295001-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295001 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 35 35 19 19 19 19 19 19 16 16 14 14 12 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 1 1 1 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000071 0.000019 0.138693 0.025526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3634.5242467206 380 888 380 131 131 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 46 46 46 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 0 509.14401919999966 AuxInfo=1/0/N:28,24,25,29,30,31,32,17,22,23,13,14,18,19,26,27,15,16,20,21,33,34,1,2,3,4,5,6,7,8,11,12,9,10/E:(2,3)(4,5)(6,7)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,33.1,34.1/rA:46ClClFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11;s12;s13s14;;;s9s11s13;s10s12s14;s15s18;s16s19;s13;s14;s1s15;s2s16;s24s25;s18;s19;s26s29;s27s30;s3s4s5s18;s6s7s8s19;s17;s22;s23;s11;s12;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789681 0.000000 6.788593 10.259593 0.000000 6.759501 9.690266 2.263244 0.000000 6.814145 9.941730 2.271764 2.265900 0.000000 10.507440 6.796708 16.850087 16.012912 16.158603 0.000000 10.212815 6.808828 16.292124 15.473341 15.346029 2.271279 0.000000 10.352496 6.759186 16.194862 15.118847 15.289395 2.265175 2.263621 0.000000 5.339376 7.319390 6.089011 5.553916 4.356679 12.649576 11.493603 11.694918 0.000000 7.471053 5.332155 12.620593 11.832858 11.361853 6.201848 4.487623 5.231837 7.238018 0.000000 3.015851 5.257242 6.082781 5.715823 5.119177 11.226849 10.377846 10.565806 2.349075 6.587462 0.000000 5.385156 3.010821 11.136797 10.430902 10.213340 6.145696 5.178327 5.559446 6.539658 2.344164 5.205663 0.000000 4.966285 5.784147 8.108457 7.556471 6.653055 10.438538 9.160623 9.554640 2.425963 4.876169 2.453584 4.344462 0.000000 5.819817 4.966884 10.347313 9.680442 9.026205 8.205099 6.758657 7.320864 4.858968 2.425039 4.337270 2.462130 2.461757 0.000000 2.812307 5.820647 4.814515 4.573296 4.205280 12.186777 11.515347 11.582172 2.967339 7.905492 1.411290 6.345302 3.819088 5.718579 0.000000 6.038410 2.812535 12.128214 11.381161 11.350675 4.856181 4.238666 4.471192 7.859634 2.959293 6.374890 1.411151 5.733474 3.826324 7.388251 0.000000 4.679695 4.609413 8.946073 8.297857 7.689616 9.036607 7.833353 8.195763 3.682674 3.714337 2.936803 2.933130 1.417915 1.418770 4.309984 4.318376 0.000000 4.611825 7.918475 2.427400 2.433645 2.433602 14.439720 13.868959 13.777787 4.239838 10.259741 3.764702 8.721606 5.940758 8.045510 2.448643 9.706549 6.630054 0.000000 8.248098 4.612006 14.467612 13.634168 13.734035 2.428485 2.432352 2.435446 10.245921 4.236304 8.811570 3.766579 8.080274 5.950397 9.784169 2.448951 6.667482 12.049473 0.000000 4.379944 6.108015 6.604002 6.103674 5.183660 11.488327 10.393362 10.640747 1.266734 6.252110 1.401990 5.357785 1.506935 3.866057 2.528539 6.667695 2.574241 4.465964 9.080640 0.000000 6.220378 4.371605 11.420450 10.686812 10.246723 6.698751 5.287726 5.861479 6.229469 1.267505 5.375515 1.399938 3.874564 1.508931 6.672600 2.526789 2.587611 9.046483 4.469876 5.161173 0.000000 4.123596 7.169053 3.643746 3.346822 2.793844 13.474375 12.752718 12.747292 2.884039 8.979663 2.495719 7.585731 4.545267 6.712588 1.421152 8.668474 5.307034 1.408881 11.058633 3.061122 7.788692 0.000000 7.456785 4.123437 13.486861 12.672906 12.622470 3.695375 2.848018 3.208215 8.970341 2.877317 7.667580 2.497247 6.745729 4.553711 8.738404 1.420470 5.345095 11.061214 1.410478 7.821729 3.063855 9.986865 0.000000 6.290318 7.012513 8.866494 8.378368 7.194481 11.040221 9.524301 10.083437 2.867615 5.074561 3.694810 5.156832 1.418282 2.836190 4.979852 6.563747 2.450853 6.890902 8.777382 2.495908 4.342398 5.486475 7.386619 0.000000 6.974698 6.357493 10.936444 10.322861 9.417693 8.974481 7.262496 8.017994 5.080341 2.824784 5.130318 3.722128 2.830126 1.418543 6.538498 4.996569 2.448029 8.757006 6.882445 4.335275 2.490110 7.369051 5.473967 2.443363 0.000000 1.833045 5.332452 5.004726 4.978369 5.021460 12.006624 11.577099 11.608349 4.374784 8.379219 2.442288 6.519336 4.866772 6.395882 1.423647 7.363108 5.046041 2.778846 9.668335 3.782608 7.114045 2.431737 8.769592 6.122735 7.385037 0.000000 5.528977 1.833325 11.893513 11.194753 11.372510 5.010323 5.016100 4.979916 8.294241 4.368731 6.507005 2.440574 6.395685 4.872900 7.300955 1.424703 5.028691 9.504484 2.778739 7.075084 3.779518 8.625949 2.432137 7.417337 6.160975 7.010801 0.000000 7.175112 7.252750 10.268747 9.738945 8.597156 10.376775 8.668866 9.391106 4.261945 4.227732 4.874269 4.906224 2.450978 2.454678 6.230714 6.254090 2.826281 8.252364 8.250732 3.803511 3.802172 6.845558 6.840361 1.409585 1.409690 7.268890 7.314951 0.000000 4.104926 7.566195 2.852838 3.183626 3.707354 14.277131 13.907918 13.788871 5.327953 10.618567 4.270188 8.842055 6.661014 8.532923 2.860302 9.680023 7.126727 1.413977 11.946216 5.283043 9.368218 2.466238 11.076438 7.753016 9.397202 2.425281 9.278315 9.054393 0.000000 7.880983 4.105751 14.260265 13.468915 13.739600 2.793265 3.660044 3.326569 10.571699 5.322837 8.899829 4.269861 8.554397 6.668482 9.710489 2.860300 7.143086 11.877806 1.412584 9.374332 5.283459 11.015597 2.466583 9.422590 7.763377 9.397118 2.425052 9.072253 11.615434 0.000000 2.787189 6.313609 4.226827 4.439933 4.849169 13.082889 12.797906 12.733928 5.378239 9.741741 3.747187 7.817485 6.198543 7.788472 2.480644 8.566064 6.430794 2.432609 10.791059 5.000469 8.477100 2.839121 9.979589 7.413509 8.774309 1.402416 8.073470 8.610916 1.409499 10.398676 0.000000 6.563565 2.787422 12.995289 12.273770 12.594822 4.190922 4.811269 4.544281 9.660679 5.372469 7.825896 3.745207 7.793420 6.204322 8.527829 2.480789 6.422187 10.639940 2.432331 8.448341 4.998087 9.848723 2.839623 8.804839 7.444455 8.110852 1.401420 8.650233 10.303374 1.410322 9.060825 0.000000 6.115812 9.355899 1.418636 1.425390 1.409167 15.794714 15.171683 15.023423 4.887634 11.430231 5.010887 10.030135 6.936268 9.171262 3.822681 11.052937 7.774408 1.504502 13.393294 5.433217 10.254947 2.515517 12.378204 7.714159 9.758942 4.282896 10.903095 9.109921 2.512805 13.259028 3.804203 12.043929 0.000000 9.734843 6.116098 15.881049 14.988921 15.060607 1.415827 1.412878 1.424539 11.436194 4.870133 10.152771 5.005337 9.209210 6.934635 11.180195 3.817285 7.821075 13.456864 1.504727 10.309214 5.426995 12.427324 2.508353 9.761748 7.670738 11.127752 4.282965 9.072823 13.402372 2.520302 12.269270 3.809860 14.773267 0.000000 3.883595 3.695254 8.620156 7.907438 7.573213 8.726065 7.781167 7.948917 3.985073 4.068625 2.664107 2.653997 2.174625 2.189208 3.879361 3.896464 1.098201 6.226171 6.306731 2.795421 2.838227 5.009131 5.093901 3.438789 3.446016 4.394078 4.344749 3.921220 6.557555 6.590432 5.752646 5.726294 7.463483 7.576855 0.000000 4.978955 7.750795 3.980773 3.511226 2.467908 13.775333 12.897971 12.918395 2.154999 8.906835 2.732462 7.770433 4.247436 6.576563 2.167134 8.946423 5.225675 2.188087 11.347278 2.755930 7.781536 1.091688 10.198200 4.972659 7.052966 3.420162 9.065807 6.366382 3.460050 11.430626 3.930672 10.342612 2.745731 12.655130 5.123880 0.000000 8.033156 4.977236 13.816928 12.981206 12.791589 4.065887 2.583004 3.272709 8.922628 2.146637 7.871174 2.732690 6.616437 4.253434 9.047043 2.165051 5.278293 11.398506 2.191991 7.833728 2.758956 10.240408 1.092066 7.060307 4.934048 9.234363 3.419968 6.336021 11.537069 3.461868 10.506953 3.931588 12.665047 2.736910 5.243474 10.340994 0.000000 2.428752 4.355070 6.854075 6.551550 6.074741 10.369240 9.581435 9.842909 3.231732 5.995930 1.024458 4.418877 2.552803 3.891014 2.060697 5.535855 2.567393 4.509207 7.973022 2.081193 4.746915 3.370228 6.863230 3.881340 4.856444 2.547644 5.615143 4.853267 4.758105 8.022408 3.948463 6.932364 5.858153 9.343334 2.115157 3.735722 7.131173 0.000000 4.363497 2.417048 10.209465 9.582273 9.390068 6.901933 6.112289 6.423615 5.916565 3.232859 4.347009 1.023713 3.883039 2.569490 5.417684 2.056150 2.524668 7.797019 4.504608 4.688068 2.083151 6.704590 3.367128 4.902213 3.948484 5.518218 2.538438 4.925870 7.862429 4.750126 6.811119 3.938176 9.143418 5.848522 1.977708 6.972214 3.733354 3.500746 0.000000 6.771412 7.921882 8.455920 8.057172 6.650740 12.134705 10.605801 11.156732 2.535273 6.145557 3.973051 6.226273 2.164003 3.930348 5.079675 7.635127 3.432187 6.690788 9.867560 2.651221 5.436592 5.323243 8.478964 1.094582 3.444613 6.339944 8.441751 2.190351 7.688874 10.492303 7.531077 9.836072 7.341653 10.853923 4.325883 4.648387 8.150171 4.380564 5.914179 0.000000 7.877191 6.862320 12.031009 11.397942 10.499222 8.565249 6.680743 7.594553 6.152925 2.452170 6.198028 3.999696 3.924367 2.160717 7.607580 5.090633 3.428405 9.845900 6.658686 5.429659 2.634450 8.460536 5.285346 3.444894 1.094588 8.405201 6.384999 2.190868 10.463982 7.689258 9.801139 7.565398 10.851125 7.257464 4.335989 8.143352 4.566515 5.865313 4.459226 4.366201 0.000000 8.201504 8.309349 10.936528 10.449678 9.161662 11.046239 9.206343 10.028582 4.923391 4.871104 5.824556 5.860735 3.442322 3.444776 7.139482 7.163971 3.920685 9.042156 9.027343 4.669111 4.663088 7.642461 7.623730 2.173668 2.173362 8.231464 8.290120 1.094426 9.918654 9.934640 9.548335 9.597776 9.799289 9.734831 5.015194 7.067507 7.012358 5.868089 5.957076 2.528008 2.528122 0.000000 4.962587 8.402668 2.581492 3.213539 4.062547 15.149068 14.871077 14.698330 6.337272 11.676927 5.363353 9.852645 7.750378 9.617228 3.953508 10.634061 8.212638 2.185801 12.850852 6.359459 10.424532 3.455527 12.034935 8.825984 10.490294 3.419596 10.151980 10.137891 1.093254 12.447331 2.175433 11.109198 2.726126 14.317623 7.618946 4.364094 12.535048 5.831341 8.866667 8.724870 11.556677 10.990001 0.000000 8.735587 4.964192 15.144411 14.343991 14.702050 2.458513 3.987089 3.456638 11.629515 6.331950 9.916226 5.362581 9.639619 7.757326 10.671569 3.953056 8.229991 12.784943 2.183025 10.432769 6.359576 11.976378 3.454898 10.515205 8.834451 10.283873 3.419442 10.153958 12.455567 1.092806 11.219039 2.176780 14.169781 2.736639 7.654149 12.427030 4.365194 9.034170 5.822818 11.584700 8.722420 11.003404 13.244789 0.000000 2.897581 6.284060 4.905955 5.236563 5.826966 13.076030 12.963354 12.879795 6.409070 10.214837 4.608921 8.154420 7.027220 8.408232 3.462673 8.756601 7.107768 3.431846 10.867489 5.933358 8.953463 3.931863 10.171851 8.284393 9.472781 2.166805 8.101394 9.417991 2.181185 10.342948 1.092887 8.963383 4.691169 12.364737 6.346526 5.023337 10.790579 4.623790 7.140517 8.471820 10.462137 10.383360 2.518810 11.091187 0.000000 6.503212 2.898375 12.948029 12.274049 12.734497 4.848726 5.773257 5.390273 10.110377 6.403596 8.135009 4.606465 8.404043 7.032197 8.676434 3.463031 7.085574 10.656772 3.431293 8.903976 5.930079 9.992544 3.932360 9.506711 8.326265 8.091744 2.166037 9.469534 10.182837 2.181849 8.905323 1.092876 12.072356 4.698836 6.286312 10.583361 5.024247 7.242006 4.612688 10.501748 8.523747 10.452089 10.910322 2.520803 8.682961 0.000000 C22H12Cl2F6N2O2 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 0 509.14401919999966 AuxInfo=1/0/N:28,24,25,29,30,31,32,17,22,23,13,14,18,19,26,27,15,16,20,21,33,34,1,2,3,4,5,6,7,8,11,12,9,10/E:(2,3)(4,5)(6,7)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,33.1,34.1/rA:46ClClFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11;s12;s13s14;;;s9s11s13;s10s12s14;s15s18;s16s19;s13;s14;s1s15;s2s16;s24s25;s18;s19;s26s29;s27s30;s3s4s5s18;s6s7s8s19;s17;s22;s23;s11;s12;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2064847 0.0377924 0.0332608 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= 27966 NPrTT= 144664 LenC2= 19088 LenP2D= 56540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.16D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 333 333 333 333 333 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2622.00163678006 -2620.30338854887 1.698248231195 -2621.64322751004 -1.339838961176 -2622.46508669997 -0.821859189921 -2622.59787290925 -0.132786209284 -2622.62340896164 -0.025536052387 -2622.63520933529 -0.011800373653 -2622.63608177108 -0.000872435789 -2622.63626725815 -0.000185487075 -2622.63628822073 -0.000020962576 -2622.63629155227 -0.000003331542 -2622.63627040532 0.000021146952 -2622.63628676257 -0.000016357252 -2622.63628330319 0.000003459376 -2622.63628714565 -0.000003842457 -2622.63628728070 -0.000000135052 -2622.63628728449 -0.000000003787 -2622.63628728454 -0.000000000054 -2622.63628728461 -0.000000000065 -2622.63628728468 -0.000000000066 -2622.63628728 20 2.612344144866e+03 -1.345036300342e+04 4.580858324553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 457018 IEndB= 457018 NGot= 402653184 MDV= 402357587 LenX= 402357587 LenY= 402212746 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652340 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= 560000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 8.75D+02 1.33D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 3.39D+02 4.44D+00. 138 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.15D+00 7.79D-02. 138 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.28D-03 2.82D-03. 131 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 2.95D-07 3.06D-05. 35 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 3.23D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.09D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 721 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.844 3.027 346.687 -7.595 4.608 132.630 749.561 10.155 713.638 -22.844 26.022 223.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10181.300S 2018-04-17T01:38:49.000+02:00 -100.75035 -100.74962 -24.31325 -24.31272 -24.31100 -24.31059 -24.30552 -24.30486 -18.77371 -18.77265 -14.08086 -14.08025 -10.16155 -10.16108 -10.04459 -10.04442 -10.00858 -10.00786 -10.00707 -10.00655 -9.96768 -9.96701 -9.96173 -9.96151 -9.96125 -9.95783 -9.95701 -9.95341 -9.95250 -9.94957 -9.94894 -9.94615 -9.94484 -9.94366 -9.22922 -9.22850 -7.05472 -7.05399 -7.04142 -7.04102 -7.04073 -7.04027 -1.19524 -1.19466 -1.12170 -1.12096 -1.11353 -1.11321 -0.98917 -0.98859 -0.90905 -0.90852 -0.84412 -0.84251 -0.82303 -0.81070 -0.80991 -0.74952 -0.74222 -0.73476 -0.73347 -0.71813 -0.71524 -0.65437 -0.65331 -0.63810 -0.63578 -0.60647 -0.60020 -0.59078 -0.58286 -0.56904 -0.55719 -0.55253 -0.54504 -0.52230 -0.52141 -0.52125 -0.52084 -0.52040 -0.48646 -0.48232 -0.47379 -0.47181 -0.46769 -0.46716 -0.45190 -0.44984 -0.43714 -0.43167 -0.42992 -0.42674 -0.41976 -0.41827 -0.39876 -0.39761 -0.39525 -0.39431 -0.39228 -0.39145 -0.38969 -0.38876 -0.38694 -0.38338 -0.37134 -0.37054 -0.36755 -0.36597 -0.36490 -0.36427 -0.35509 -0.35094 -0.34939 -0.34887 -0.34788 -0.34725 -0.34668 -0.32961 -0.32879 -0.31925 -0.31514 -0.31457 -0.31023 -0.27223 -0.26736 -0.26657 -0.26536 -0.24558 -0.23803 -0.23744 -0.23718 -0.11869 -0.11236 -0.09398 -0.09387 -0.07648 -0.07140 -0.06864 -0.05286 -0.03525 -0.00733 0.01511 0.02404 0.02839 0.03190 0.03460 0.03797 0.03826 0.05860 0.06877 0.08387 0.08522 0.08789 0.09628 0.09776 0.11265 0.11547 0.12056 0.12524 0.12870 0.12984 0.13718 0.14279 0.14514 0.15994 0.16249 0.16699 0.17085 0.17821 0.17984 0.18326 0.18979 0.20201 0.20926 0.21372 0.21571 0.21947 0.22493 0.22673 0.23257 0.23722 0.24657 0.24774 0.25287 0.26751 0.27045 0.27197 0.27473 0.27543 0.27994 0.28197 0.28253 0.28466 0.29174 0.29690 0.30597 0.30888 0.31350 0.31446 0.32630 0.32703 0.32830 0.33406 0.33758 0.34081 0.34623 0.35184 0.35342 0.35493 0.35761 0.36197 0.36295 0.36577 0.36667 0.36960 0.37131 0.37588 0.37843 0.37892 0.38175 0.39197 0.40219 0.40409 0.41300 0.41903 0.42062 0.42696 0.42744 0.43339 0.45122 0.46083 0.46428 0.46747 0.46874 0.47465 0.47957 0.48447 0.49524 0.50130 0.51886 0.53243 0.54179 0.55480 0.56835 0.57311 0.57532 0.57715 0.58616 0.59060 0.59867 0.61461 0.61609 0.62126 0.63396 0.64145 0.65402 0.65786 0.66654 0.67371 0.67627 0.69439 0.69746 0.71490 0.71899 0.72777 0.74824 0.75156 0.75649 0.76666 0.76776 0.77001 0.77687 0.78081 0.79488 0.80280 0.82782 0.83911 0.85204 0.85500 0.85862 0.87473 0.88552 0.88782 0.89797 0.90043 0.91339 0.92734 0.93040 0.93781 0.94262 0.94486 0.95325 0.95996 0.96508 0.97886 0.98789 0.99379 0.99812 1.01117 1.02185 1.03015 1.03144 1.04742 1.05989 1.07984 1.08224 1.10600 1.10859 1.11588 1.12179 1.12801 1.13243 1.14412 1.15137 1.16171 1.17165 1.17741 1.18726 1.19909 1.22647 1.24412 1.25385 1.30040 1.33064 1.34244 1.37443 1.38853 1.42525 1.44845 1.45805 1.69094 1.70427 1.79321 1.79567 1.84330 1.84557 2.16908 2.17142 5.79975 5.82768 5.85235 5.87594 5.89689 5.98170 8.81439 8.81919 22.18519 22.21285 22.29190 22.38663 22.38950 22.47371 22.48338 22.50985 22.51307 22.54498 22.54726 22.57198 22.57804 22.61834 22.62202 22.65163 22.66983 22.67458 22.67598 22.74156 22.74344 22.75092 31.47062 31.47751 41.52806 41.53419 52.90099 52.90352 52.92453 52.92612 53.05246 53.05297 217.72046 217.72553 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 46 Cl Cl F F F F F F O O N N C 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 -0.047010 -0.047999 -0.165319 -0.162508 -0.156011 -0.165358 -0.157967 -0.160992 -0.241723 -0.249838 -0.478499 -0.478225 0.273570 0.276077 0.674282 0.671392 -0.472571 0.342562 0.336818 0.098609 0.110425 -0.458224 -0.432580 -0.345345 -0.335522 -0.405282 -0.407574 -0.217997 -0.355924 -0.377607 -0.201852 -0.199722 0.251347 0.250929 0.213852 0.344519 0.343562 0.322429 0.316915 0.282625 0.285667 0.246072 0.272935 0.274984 0.266116 0.265966 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 30 31 32 33 34 Cl Cl F F F F F F O O N N C C C C C C C C C C C C C C C C C C C C C C -0.047010 -0.047999 -0.165319 -0.162508 -0.156011 -0.165358 -0.157967 -0.160992 -0.241723 -0.249838 -0.156070 -0.161310 0.273570 0.276077 0.674282 0.671392 -0.258719 0.342562 0.336818 0.098609 0.110425 -0.113705 -0.089018 -0.062720 -0.049855 -0.405282 -0.407574 0.028075 -0.082989 -0.102623 0.064263 0.066243 0.251347 0.250929 0.00000 -1.08234093e-01 -1.36086450e+00 -1.21574007e+00 4.40844214e+02 3.02734603e+00 3.46687203e+02 -7.59501433e+00 4.60806563e+00 1.32630052e+02 -5.5237 -3.2913 -0.0019 -0.0018 -0.0018 1.5919 5.1684 8.1044 11.4306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.3981 8.0150 11.3842 17.3685 24.3454 33.8810 49.5979 51.6088 72.6513 73.0879 73.8713 86.0879 89.0413 119.7989 139.4360 161.1348 165.6466 189.5000 192.6681 209.1038 213.0472 214.2171 260.1187 263.5736 278.6475 285.4542 292.9537 331.2171 337.8444 342.7619 351.8124 353.2528 379.6204 410.0824 413.7775 424.6629 439.9804 442.2430 450.7512 465.8224 477.9274 487.8858 490.4088 510.8635 531.8747 537.6561 585.4927 594.6028 629.4485 630.3202 630.5745 632.0490 654.6157 668.5885 675.5849 690.8347 700.9929 714.3257 718.6913 735.3934 738.3193 739.1865 758.7274 817.6952 820.5897 841.1119 846.1981 881.3969 888.9549 908.0192 915.2437 945.9003 946.5106 956.3172 957.3908 970.7097 989.3730 989.5819 991.2333 1008.9738 1010.7750 1016.3328 1024.9758 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