Gaussian 09 GINC-KIMIK2022 CBGUSER 000257320 EM64L-G09RevD.01 23-Feb-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 314.2328999999998 0 1 AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4851.inp" -scrdir="/scratch/" chk=000257320.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257320 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 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 9 12 13 10 12 14 12 40 7 9 10 26 8 27 28 11 29 30 15 31 32 16 18 17 19 33 34 35 20 36 21 37 22 38 23 39 24 41 25 42 24 43 25 44 45 46 1.2064 1.2086 1.4306 1.4375 1.4626 1.4249 1.4658 1.4548 1.2845 1.0165 1.5433 1.5216 1.5234 1.1288 1.5323 1.109 1.1125 1.5351 1.112 1.1059 1.5267 1.1083 1.1077 1.402 1.404 1.4036 1.4056 1.0957 1.0966 1.0959 1.3976 1.0909 1.3972 1.0913 1.3967 1.0889 1.3962 1.0895 1.3985 1.0895 1.3983 1.0904 1.3992 1.0894 1.3992 1.0902 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 9 9 12 10 10 12 12 7 7 7 9 9 10 6 6 6 8 8 27 7 7 7 11 11 29 1 1 3 2 2 4 8 8 8 15 15 31 3 3 4 3 3 16 4 4 17 11 11 11 33 33 34 13 13 20 14 14 21 13 13 22 14 14 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 12 13 13 12 14 14 40 9 10 26 10 26 26 8 27 28 27 28 28 11 29 30 29 30 30 3 6 6 4 6 6 15 31 32 31 32 32 4 5 5 16 18 18 17 19 19 33 34 35 34 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 41 41 25 42 42 24 43 43 25 44 44 22 45 45 23 46 46 122.0992 119.5467 118.354 122.0115 120.6298 117.248 121.3637 110.9628 109.5683 108.0885 113.5398 107.2531 107.1941 112.0876 109.6476 108.8908 110.0152 110.2458 105.751 111.0602 109.5702 110.5962 109.6609 109.7597 106.0683 119.8344 125.3817 114.7409 121.1298 124.2371 114.5501 111.4999 109.8257 110.0611 109.6252 109.7507 105.9251 113.0661 121.5856 125.3355 120.1519 118.4187 121.4253 119.7421 119.2709 120.9859 111.7502 111.5527 111.152 107.3788 107.4312 107.3429 118.7878 120.6055 120.5946 119.0353 120.5225 120.4184 118.8432 120.6261 120.5193 119.0493 120.9321 120.0145 120.449 119.5337 120.0172 120.4966 119.492 120.0113 120.3741 119.6212 120.0046 120.4632 119.5692 119.9666 120.1187 119.9604 119.9208 119.9638 120.0374 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 12 12 13 13 9 9 13 13 9 9 12 12 12 12 14 14 10 10 14 14 10 10 12 12 40 40 9 9 9 10 10 10 26 26 26 7 7 10 10 26 26 7 7 9 9 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 13 13 36 36 14 14 37 37 13 13 38 38 14 14 39 39 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 1 6 1 6 4 5 4 5 16 18 16 18 2 6 2 6 3 5 3 5 17 19 17 19 3 4 8 27 28 8 27 28 8 27 28 1 3 1 3 1 3 2 4 2 4 2 4 11 29 30 11 29 30 11 29 30 15 31 32 15 31 32 15 31 32 33 34 35 33 34 35 33 34 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 21 46 21 46 176.9853 -5.2736 -3.1192 174.6218 -30.0433 148.7217 150.0601 -31.175 -116.2835 62.9921 63.6159 -117.1086 177.5913 0.7698 -6.3405 176.838 32.6376 -146.0727 -143.557 37.7327 47.2854 -133.0954 -136.4645 43.1547 176.9834 -4.4096 73.224 -49.2622 -164.5281 -160.6124 76.9014 -38.3645 -44.1158 -166.602 78.1321 -19.323 163.0806 -143.2493 39.1543 98.526 -79.0704 21.9142 -161.377 146.5953 -36.696 -95.146 81.5628 177.3171 -61.3821 55.1954 -60.4057 60.895 177.4725 55.8443 177.1451 -66.2775 179.798 58.0797 -58.1623 58.5504 -63.1679 -179.4099 -57.5952 -179.3134 64.4445 60.5194 -59.7017 -179.4685 -177.6463 62.1326 -57.6343 -61.6993 178.0796 58.3128 179.6866 -1.5718 0.4333 179.1749 -179.3644 -0.5893 -0.0985 178.6766 179.1982 -2.5698 -0.4143 177.8177 -178.8197 1.9165 0.7947 -178.4692 -0.4279 179.6626 -179.1696 0.9209 -0.3103 179.5684 -178.5442 1.3345 -0.2457 179.6419 -179.0222 0.8655 -0.455 179.9049 178.8157 -0.8243 0.0935 -179.7797 -179.9974 0.1294 0.6452 -179.7675 -179.2329 0.3544 0.2499 -179.8769 -179.6373 0.2359 -0.2557 -179.8431 179.3829 -0.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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= 18528 NPrTT= 94983 LenC2= 15616 LenP2D= 48215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00301 0.00312 0.00325 0.00412 0.00438 0.00866 0.01010 0.01059 0.01162 0.01228 0.01699 0.01857 0.02055 0.02058 0.02076 0.02083 0.02093 0.02102 0.02104 0.02106 0.02107 0.02110 0.02114 0.02117 0.02119 0.02120 0.02123 0.02149 0.02441 0.02574 0.03400 0.03432 0.03503 0.03606 0.03664 0.03834 0.04778 0.04825 0.04843 0.05493 0.05567 0.05573 0.06936 0.08212 0.08377 0.08430 0.12113 0.12239 0.12326 0.14891 0.15968 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16058 0.16081 0.17343 0.20286 0.21882 0.21909 0.21978 0.22002 0.22013 0.22033 0.22607 0.23337 0.23556 0.23671 0.24063 0.24794 0.24962 0.25027 0.25182 0.25343 0.26105 0.27857 0.28766 0.29008 0.29193 0.29567 0.30493 0.30950 0.31279 0.32413 0.32718 0.32733 0.32786 0.32874 0.33124 0.34068 0.34157 0.34204 0.34625 0.34752 0.34776 0.34799 0.34870 0.34874 0.34898 0.34938 0.34965 0.34999 0.35481 0.36768 0.37239 0.38081 0.39813 0.41185 0.41374 0.41560 0.41755 0.42264 0.44655 0.45279 0.45460 0.45708 0.45798 0.45879 0.46140 0.46903 0.48629 0.67377 0.86798 1.01202 RFO step: Lambda=-4.27513845D-07. 1 2 3 0.00184520 0.00000290 0.00000000 0.00000138 0.00000047 0.00000047 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 A79 A80 A81 A82 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.37425 2.37451 2.67801 2.69909 2.76409 2.67758 2.72658 2.75454 2.46105 1.95722 2.91920 2.90194 2.89973 2.10799 2.91943 2.09017 2.08892 2.91957 2.09030 2.10074 2.91772 2.09543 2.09628 2.66582 2.66637 2.66901 2.67175 2.09128 2.09052 2.08928 2.66759 2.06585 2.66815 2.06802 2.66912 2.06770 2.66837 2.06976 2.67280 2.06990 2.67248 2.06941 2.67125 2.06986 2.67287 2.06949 2.07050 2.06977 2.15099 2.06558 2.06627 2.16674 2.07144 2.04482 1.98343 1.96673 1.96708 1.88905 1.96183 1.83736 1.82996 1.97888 1.89974 1.88072 1.90909 1.92083 1.87135 1.95691 1.91292 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2.09658 2.09723 2.08824 2.09771 2.09705 2.08828 2.09783 2.09211 2.09560 2.09547 2.09262 2.09534 2.09521 2.96515 -0.23269 -0.14887 2.93648 -0.28920 2.91480 2.82481 -0.25438 -1.95100 1.16821 1.21680 -1.94717 -3.06595 0.13378 0.09793 -2.98553 0.34478 -2.86354 -2.81879 0.25607 1.10641 -2.02260 -2.01445 1.13972 3.08553 0.01322 1.38560 -0.74254 -2.76702 -2.65403 1.50102 -0.52347 -0.63849 -2.76664 1.49207 -0.25962 2.93886 -2.50565 0.69283 1.79530 -1.28941 0.31533 -2.88575 2.56096 -0.64011 -1.73548 1.34662 3.13735 -1.02159 1.02395 -1.02263 1.10162 -3.13602 1.02948 -3.12947 -1.08392 -3.12279 1.03357 -0.98897 1.03442 -1.09241 -3.11495 -1.00596 -3.13278 1.12786 1.05013 -1.03809 -3.13521 -3.11106 1.08390 -1.01322 -1.08074 3.11422 1.01710 3.12556 -0.04051 0.00676 3.12388 -3.12094 0.00255 -0.00194 3.12155 -3.13268 -0.00723 -0.00382 3.12163 3.14024 0.00276 0.01132 -3.12616 -0.00631 3.13397 -3.12316 0.01712 -0.00494 3.13523 -3.13025 0.00992 -0.00335 3.13450 -3.12670 0.01115 -0.01009 3.14024 3.12735 -0.00550 0.00111 -3.13882 -3.13917 0.00409 0.00612 -3.14043 -3.13404 0.00259 0.00376 -3.13950 -3.13407 0.00586 0.00146 -3.13518 3.13426 -0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000026 0.009866 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.059665e-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 R48 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 9 12 13 10 12 14 12 40 7 9 10 26 8 27 28 11 29 30 15 31 32 16 18 17 19 33 34 35 20 36 21 37 22 38 23 39 24 41 25 42 24 43 25 44 45 46 1.2564 1.2565 1.4171 1.4283 1.4627 1.4169 1.4428 1.4576 1.3023 1.0357 1.5448 1.5356 1.5345 1.1155 1.5449 1.1061 1.1054 1.545 1.1061 1.1117 1.544 1.1089 1.1093 1.4107 1.411 1.4124 1.4138 1.1067 1.1063 1.1056 1.4116 1.0932 1.4119 1.0944 1.4124 1.0942 1.412 1.0953 1.4144 1.0953 1.4142 1.0951 1.4136 1.0953 1.4144 1.0951 1.0957 1.0953 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 A79 A80 A81 A82 9 9 12 10 10 12 12 7 7 7 9 9 10 6 6 6 8 8 27 7 7 7 11 11 29 1 1 3 2 2 4 8 8 8 15 15 31 3 3 4 3 3 16 4 4 17 11 11 11 33 33 34 13 13 20 14 14 21 13 13 22 14 14 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 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120.1177 120.2406 119.6342 120.1252 120.164 119.6451 120.1905 120.1557 119.6467 120.1957 119.8667 120.0717 120.0615 119.8933 120.0601 120.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 12 12 13 13 9 9 13 13 9 9 12 12 12 12 14 14 10 10 14 14 10 10 12 12 40 40 9 9 9 10 10 10 26 26 26 7 7 10 10 26 26 7 7 9 9 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 13 13 36 36 14 14 37 37 13 13 38 38 14 14 39 39 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 1 6 1 6 4 5 4 5 16 18 16 18 2 6 2 6 3 5 3 5 17 19 17 19 3 4 8 27 28 8 27 28 8 27 28 1 3 1 3 1 3 2 4 2 4 2 4 11 29 30 11 29 30 11 29 30 15 31 32 15 31 32 15 31 32 33 34 35 33 34 35 33 34 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 21 46 21 169.7998 -13.4814 -8.5531 168.1656 -16.4799 166.9353 161.8724 -14.7124 -111.9022 66.8198 69.6636 -111.6144 -175.5393 7.765 5.6604 -171.0353 19.6908 -163.9613 -161.4921 14.8558 63.4132 -115.8474 -115.4709 65.2685 176.9218 0.7129 79.4053 -42.575 -158.5375 -152.0803 85.9394 -30.0231 -36.5911 -158.5715 85.466 -14.778 168.5407 -143.4491 39.8697 102.9781 -73.7032 17.8972 -165.4841 146.5578 -36.8235 -99.6096 77.0092 179.6828 -58.603 58.5986 -58.6359 63.0783 -179.7201 58.9148 -179.371 -62.1694 -178.9339 59.2071 -56.6744 59.2448 -62.6142 -178.4956 -57.6546 -179.5136 64.605 60.1881 -59.4515 -179.6112 -178.229 62.1314 -58.0283 -61.9042 178.4562 58.2965 179.0844 -2.3141 0.3857 178.9872 -178.8177 0.1457 -0.1079 178.8554 -179.46 -0.3631 -0.2084 178.8886 179.8966 0.1238 0.6416 -179.1312 -0.3626 179.5625 -178.9487 0.9764 -0.2876 179.6345 -179.3768 0.5454 -0.1946 179.5914 -179.1503 0.6357 -0.5803 179.9191 179.1906 -0.31 0.0651 -179.8437 -179.8596 0.2316 0.3466 -179.9435 -179.5752 0.1347 0.2158 -179.8753 -179.569 0.3398 0.0908 -179.6192 179.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.589532 0.000000 2.284630 4.063857 0.000000 4.024330 2.296037 2.421999 0.000000 4.626291 4.683883 2.377059 2.444712 0.000000 2.428291 2.419294 2.486778 2.480912 4.006282 0.000000 2.838054 2.795817 3.806579 3.780960 5.532644 1.543280 0.000000 3.039907 4.222332 4.538499 5.019917 6.380247 2.551094 1.532301 0.000000 1.206440 3.629502 1.430633 2.853382 3.629372 1.521599 2.525313 3.156943 0.000000 3.622174 1.208580 2.875846 1.424947 3.666735 1.523364 2.505429 3.851805 2.547040 0.000000 4.260185 5.091629 5.956551 6.292530 7.850178 3.910003 2.528843 1.535105 4.540963 5.004433 0.000000 3.596326 3.629800 1.437458 1.465848 1.284496 2.838561 4.326523 5.279520 2.509694 2.528565 6.702816 0.000000 2.762074 5.480076 1.462636 3.716022 2.882935 3.847998 5.016104 5.545818 2.499955 4.312850 6.918240 2.490501 0.000000 5.380579 2.802218 3.665696 1.454769 2.981881 3.845212 4.978227 6.326364 4.250535 2.501827 7.493357 2.493538 4.747955 0.000000 5.073598 6.504607 6.929466 7.543876 8.842315 5.081506 3.888776 2.530889 5.533735 6.324390 1.526737 7.779375 7.739227 8.819840 0.000000 3.789264 6.484757 2.482903 4.558609 2.979553 4.782807 6.045093 6.389266 3.550369 5.285791 7.826880 3.134741 1.401971 5.521163 8.486206 0.000000 6.417339 2.843183 4.867220 2.472308 4.041454 4.502694 5.457436 6.808339 5.260381 3.039551 7.860969 3.667558 6.052948 1.403574 9.206633 6.759552 0.000000 2.998961 6.050422 2.462761 4.502663 4.038678 4.552339 5.441721 6.001263 3.118119 4.988354 7.197523 3.530493 1.404015 5.400671 8.038484 2.447319 6.766127 0.000000 5.899726 4.010499 4.039322 2.468092 3.182460 4.846343 5.980522 7.335020 4.884508 3.645045 8.502499 2.963787 4.760131 1.405559 9.834564 5.511874 2.444775 5.188191 0.000000 4.737792 7.796552 3.754001 5.853790 4.174898 6.079238 7.246005 7.503584 4.738423 6.607469 8.876387 4.440109 2.409572 6.714728 9.437897 1.397616 7.999502 2.807196 6.505974 0.000000 7.701389 4.069495 6.065091 3.746005 4.990618 5.873800 6.771771 8.160575 6.563867 4.387126 9.152242 4.814891 7.126739 2.413653 10.530370 7.792211 1.397183 7.751422 2.805376 8.946307 0.000000 4.135539 7.442624 3.740742 5.812051 4.981743 5.899637 6.753026 7.175327 4.424852 6.374173 8.327803 4.726696 2.411203 6.619540 9.036224 2.808886 8.007336 1.396665 6.240708 2.424336 8.914268 0.000000 7.280115 4.950637 5.428275 3.742720 4.326680 6.139142 7.197806 8.601897 6.269446 4.823472 9.705710 4.305740 6.076127 2.414660 11.079949 6.745811 2.806184 6.433551 1.396160 7.650000 2.422204 7.383345 0.000000 4.882038 8.214170 4.244075 6.385388 5.038691 6.551990 7.553205 7.851308 5.094081 7.072091 9.102417 5.096234 2.781585 7.194878 9.690318 2.426957 8.556373 2.425859 6.828643 1.398489 9.456206 1.399221 7.940409 0.000000 8.079584 4.979512 6.301782 4.242767 5.109659 6.575515 7.543835 8.969485 6.996117 5.126831 10.000715 5.074372 7.140188 2.788107 11.398911 7.788650 2.426971 7.613599 2.426445 8.794960 1.398275 8.645902 1.399156 9.187745 0.000000 2.995313 2.964960 2.889109 2.903585 4.006291 1.128827 2.176638 2.660901 2.146715 2.147453 4.108118 3.072923 4.199879 4.257242 5.065012 4.843925 4.755844 5.144363 5.368947 6.184714 6.152809 6.418569 6.633002 6.863633 6.968222 0.000000 2.760001 3.118559 3.951075 4.059206 5.875645 2.182354 1.109045 2.177437 2.688333 2.891215 2.780766 4.607130 5.012634 5.153087 4.195008 6.200214 5.754248 5.149458 5.966162 7.296131 6.985324 6.433285 7.161922 7.398384 7.612212 3.092025 0.000000 3.926166 2.375272 4.596182 3.989869 6.007925 2.175138 1.112534 2.183008 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AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653910 0.000000 2.337502 4.114938 0.000000 4.066138 2.335311 2.424043 0.000000 4.694105 4.768555 2.357633 2.440069 0.000000 2.455456 2.464150 2.494802 2.484508 4.137088 0.000000 2.854414 2.878091 3.839434 3.827148 5.657130 1.544776 0.000000 3.209327 4.264841 4.624720 5.047552 6.561613 2.582100 1.544898 0.000000 1.256399 3.676904 1.417141 2.844237 3.660437 1.535643 2.564047 3.292821 0.000000 3.658293 1.256536 2.879495 1.416916 3.721476 1.534471 2.563370 3.889134 2.551283 0.000000 4.367403 5.178008 6.041556 6.357381 8.029760 3.952713 2.563467 1.544970 4.654964 5.080982 0.000000 3.642898 3.666769 1.428298 1.442843 1.302331 2.878025 4.376316 5.360111 2.503496 2.526746 6.792008 0.000000 2.788134 5.554729 1.462695 3.748274 2.783087 3.839518 5.037068 5.614607 2.473116 4.332684 6.985688 2.483162 0.000000 5.490116 2.785682 3.729448 1.457639 2.887933 3.833884 5.033520 6.323211 4.288305 2.472863 7.549975 2.475190 4.887426 0.000000 5.294337 6.578313 7.068538 7.611570 9.074918 5.155029 3.946587 2.573239 5.718826 6.403392 1.543992 7.904955 7.865356 8.848955 0.000000 3.793826 6.518808 2.488231 4.573266 3.028547 4.721831 5.984631 6.334802 3.500525 5.266544 7.769517 3.179284 1.410691 5.613347 8.463842 0.000000 6.482685 3.093555 4.800917 2.484328 3.803117 4.484384 5.580653 6.758083 5.244644 3.123696 7.941754 3.528885 6.011655 1.412380 9.175297 6.563246 0.000000 3.038107 6.202731 2.477583 4.587495 3.814824 4.608243 5.559463 6.193840 3.135074 5.078748 7.393290 3.498356 1.410983 5.649325 8.311095 2.454691 6.917206 0.000000 6.109683 3.760552 4.304769 2.479958 3.256224 4.846091 5.980282 7.362622 5.018220 3.524266 8.532549 3.121746 5.210246 1.413832 9.896454 6.019189 2.455515 5.696945 0.000000 4.745402 7.869439 3.777014 5.904493 4.172215 6.039252 7.208618 7.467621 4.708325 6.622340 8.832999 4.489846 2.436322 6.874047 9.427202 1.411628 7.865081 2.827632 7.118478 0.000000 7.822725 4.217665 6.070438 3.774371 4.777990 5.863088 6.890535 8.106967 6.594463 4.442604 9.225595 4.733190 7.189857 2.439856 10.483742 7.707315 1.411923 8.022919 2.828590 8.940265 0.000000 4.166120 7.611769 3.771409 5.917904 4.775726 5.951062 6.859837 7.346729 4.443884 6.475715 8.502466 4.723184 2.438193 6.906647 9.287534 2.829752 8.164959 1.412437 6.853123 2.447430 9.216504 0.000000 7.518342 4.732037 5.686276 3.772226 4.352282 6.145263 7.220417 8.618590 6.417061 4.734796 9.740994 4.437043 6.534324 2.441707 11.121641 7.247289 2.830248 6.999848 1.412042 8.288760 2.448351 8.078468 0.000000 4.901798 8.348673 4.278724 6.477218 4.924347 6.562637 7.591193 7.919813 5.093610 7.141199 9.166592 5.127177 2.816192 7.442537 9.809121 2.450639 8.584852 2.449410 7.489021 1.414383 9.630616 1.413566 8.667346 0.000000 8.276067 4.922748 6.443735 4.277497 5.007788 6.575648 7.617280 8.948537 7.096601 5.108631 10.053888 5.102906 7.416334 2.819884 11.389629 8.009053 2.450469 8.061175 2.449705 9.130692 1.414215 9.180531 1.414419 9.669047 0.000000 3.014412 2.994747 2.819976 2.829704 4.165628 1.115498 2.170042 2.646781 2.122498 2.115716 4.133782 3.072211 4.088274 4.109031 5.103613 4.659978 4.501965 5.099368 5.297835 6.012654 5.908128 6.358000 6.534065 6.748181 6.793136 0.000000 2.652190 3.298358 3.978470 4.181987 5.956964 2.171089 1.106069 2.178138 2.672186 3.018537 2.793137 4.663192 5.032925 5.369905 4.238582 6.145115 6.110202 5.270731 6.097136 7.265631 7.367337 6.543939 7.360430 7.440646 7.921849 3.057867 0.000000 3.916578 2.391169 4.589895 3.985513 6.108708 2.156354 1.105411 2.186306 3.466048 2.579386 2.805542 4.842708 5.902017 4.955864 4.240059 6.850599 5.297104 6.458492 5.945621 8.131028 6.514619 7.803974 7.054833 8.552586 7.303637 2.651722 1.780241 0.000000 2.583867 4.928151 4.308691 5.265451 6.417032 2.820098 2.181028 1.106139 2.990892 4.308757 2.178677 5.282369 5.055191 6.649364 2.811288 5.699732 7.224995 5.573540 7.619711 6.714113 8.612701 6.605017 8.947295 7.118881 9.389110 2.867673 2.530289 3.097641 0.000000 3.879547 4.379729 4.892540 5.123190 6.573068 2.818784 2.182254 1.111664 3.728818 4.023162 2.177917 5.455645 5.934706 6.331604 2.795029 6.468304 6.562526 6.720388 7.511142 7.656025 7.906039 7.867670 8.709400 8.287273 8.884752 2.441368 3.094985 2.533450 1.784549 0.000000 4.230718 5.427902 6.126840 6.577985 8.241607 4.236264 2.792924 2.175350 4.711071 5.327309 1.108853 6.978554 6.976616 7.780694 2.180823 7.887046 8.326148 7.171902 8.617040 8.871639 9.591525 8.241691 9.848413 9.033790 10.290829 4.660548 2.564742 3.138893 2.520150 3.090922 0.000000 5.117751 4.915276 6.542025 6.450923 8.355378 4.225063 2.778017 2.179884 5.201729 5.083397 1.109305 7.100657 7.631318 7.495334 2.182873 8.457496 7.745259 8.085182 8.502265 9.603281 8.947988 9.276030 9.613194 9.976389 9.815259 4.409043 3.100305 2.562316 3.092722 2.535955 1.775704 0.000000 5.764837 6.683324 7.289255 7.700416 9.126334 5.317345 4.270657 2.843607 6.021847 6.521512 2.198853 8.012076 8.139989 8.891188 1.106660 8.609307 9.066996 8.750426 10.042631 9.621326 10.361968 9.744425 11.225873 10.149905 11.372277 5.043731 4.803570 4.456601 3.183866 2.611168 3.107951 2.548589 0.000000 4.983982 7.066371 6.911103 7.802243 9.015814 5.321008 4.275869 2.835863 5.595377 6.709283 2.197050 7.897649 7.520297 9.128959 1.106256 8.040680 9.565584 7.903755 10.135003 8.881405 10.920519 8.754336 11.423626 9.214223 11.782212 5.261021 4.470360 4.809341 2.622807 3.151915 2.545864 3.108215 1.786241 0.000000 6.198038 7.312237 8.053524 8.524062 10.086688 6.090054 4.762104 3.537002 6.674486 7.259760 2.203967 8.888093 8.849414 9.719735 1.105602 9.500325 10.032608 9.207278 10.731726 10.437558 11.302953 10.169026 11.929703 10.749839 12.192628 6.117119 4.921400 4.927777 3.823579 3.813640 2.527974 2.531937 1.787242 1.787268 0.000000 4.186610 6.374387 2.703474 4.426368 2.839998 4.630053 5.974563 6.250324 3.687519 5.137538 7.749463 3.092494 2.171810 5.414918 8.387279 1.093200 6.165149 3.440383 6.009388 2.184110 7.315930 3.922785 7.181388 3.446032 7.766254 4.326563 6.326532 6.761701 5.701214 6.195076 8.017957 8.377478 8.392569 8.026024 9.462574 0.000000 6.369216 2.967704 4.865993 2.701441 4.125938 4.179419 5.212100 6.223938 5.138177 3.011299 7.406179 3.729527 6.150395 2.174752 8.542932 6.609114 1.094350 7.182923 3.443541 7.966986 2.183408 8.450085 3.924505 8.796460 3.445811 3.975531 5.910508 4.878959 6.749617 5.877416 7.917186 7.178730 8.328718 8.971622 9.411741 6.086549 0.000000 2.875516 5.794172 2.688526 4.464425 4.211232 4.415496 5.184230 5.974862 3.040556 4.795057 7.046319 3.664182 2.174397 5.499175 8.086700 3.442211 6.831016 1.094180 5.451414 3.921689 7.912656 2.183447 6.761070 3.444576 7.885632 5.119753 4.715819 6.031092 5.451868 6.633879 6.703188 7.680951 8.622029 7.753164 8.909298 4.337300 7.155075 0.000000 5.679218 4.111675 3.959171 2.693956 3.189999 4.841006 5.945120 7.337333 4.720640 3.712402 8.489711 3.018058 4.679920 2.176733 9.864620 5.616153 3.444138 4.935193 1.095272 6.606723 3.923768 6.044685 2.184004 6.796396 3.446023 5.439713 5.887671 6.059093 7.477681 7.625734 8.450673 8.561728 10.116349 10.016395 10.689513 5.801407 4.341828 4.606605 0.000000 5.572641 4.808153 3.263990 2.563292 1.035715 4.673000 6.176874 7.170860 4.459287 3.951203 8.615200 1.962299 3.806982 2.455404 9.709879 4.019138 3.181469 4.763298 2.741647 5.101270 3.956888 5.708351 3.608495 5.853727 4.136420 4.672084 6.527146 6.468499 7.151942 7.113152 8.868834 8.828267 9.709409 9.740679 10.706794 3.731894 3.648849 5.069228 2.947726 0.000000 5.654205 8.676299 4.658088 6.669272 4.772464 6.830729 8.025773 8.173680 5.589251 7.424426 9.559391 5.243695 3.428422 7.579145 10.043025 2.172747 8.457395 3.922966 7.872434 1.095342 9.496477 3.441085 8.976025 2.180595 9.732153 6.660764 8.171537 8.935954 7.403912 8.253682 9.673935 10.340637 10.153045 9.463847 11.073912 2.513608 8.503988 5.017019 7.441443 5.618502 0.000000 8.642852 4.842454 6.945172 4.654523 5.646625 6.546082 7.499971 8.626141 7.405738 5.179972 9.699546 5.621788 8.093513 3.431393 10.896894 8.526395 2.172967 9.001360 3.923655 9.777214 1.095086 10.196251 3.441789 10.548817 2.180313 6.466831 8.070142 7.029275 9.200943 8.312521 10.152133 9.342034 10.681667 11.396010 11.696652 8.036943 2.511592 8.923701 5.018798 4.809830 10.269240 0.000000 4.769521 8.256706 4.649000 6.690925 5.692238 6.688842 7.458643 7.971080 5.187093 7.189839 9.004928 5.597014 3.430139 7.633613 9.802049 3.925051 8.949875 2.173743 7.445726 3.441681 9.957331 1.095324 8.632873 2.180625 9.818898 7.205068 7.000232 8.398175 7.221236 8.594857 8.620817 9.789807 10.352817 9.243523 10.613442 5.018086 9.296506 2.511886 6.541460 6.578107 4.348803 10.971917 0.000000 8.147998 5.623324 6.340489 4.650797 4.997275 6.990006 8.031647 9.465570 7.122695 5.620384 10.556085 5.174216 7.036414 3.433324 11.966894 7.775942 3.925368 7.328698 2.173245 8.697081 3.442274 8.305765 1.095129 8.941563 2.181287 7.459464 8.058232 7.900815 9.750825 9.633047 10.579301 10.449562 12.132993 12.240038 12.753790 7.817579 5.019599 7.042947 2.511967 4.295044 9.400158 4.349181 8.753861 0.000000 5.885628 9.439297 5.374373 7.556184 5.912101 7.640435 8.629276 8.896729 6.160119 8.235317 10.100665 6.196857 3.911854 8.481283 10.671328 3.442740 9.622631 3.441926 8.463344 2.180367 10.630272 2.179522 9.592757 1.095663 10.618198 7.812710 8.446213 9.609474 8.046301 9.272789 9.935624 10.949193 11.027866 10.011144 11.590685 4.352413 9.851266 4.350938 7.741182 6.800060 2.513023 11.548419 2.513236 9.801912 0.000000 9.363638 5.908700 7.519239 5.372769 5.989568 7.655665 8.660210 9.996449 8.189530 6.176084 11.066932 6.169790 8.448869 3.915160 12.408499 9.006669 3.442249 9.062152 3.441674 10.084678 2.179773 10.138554 2.179804 10.610932 1.095277 7.861175 8.956041 8.294600 10.464479 9.915074 11.304678 10.780109 12.374635 12.831538 13.190116 8.755106 4.351331 8.881637 4.351755 5.070462 10.653496 2.512464 10.748226 2.513620 11.528437 0.000000 0.2129804 0.1726414 0.1028317 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 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 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= 18528 NPrTT= 94983 LenC2= 15519 LenP2D= 47798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1087.38361106262 -1086.90714728043 0.476463782191 -1087.82063956994 -0.913492289513 -1087.96630252238 -0.145662952438 -1087.98401339085 -0.017710868472 -1087.99860730220 -0.014593911346 -1087.99995316726 -0.001345865066 -1087.99999332067 -0.000040153403 -1088.00000021699 -0.000006896328 -1087.99999781386 0.000002403134 -1087.99999694493 0.000000868930 -1087.99999840770 -0.000001462772 -1087.99999849354 -0.000000085838 -1087.99999853585 -0.000000042308 -1087.99999853954 -0.000000003697 -1087.99999853984 -0.000000000292 -1087.99999853990 -0.000000000067 -1087.99999853988 0.000000000024 -1087.99999854 18 1.083434943722e+03 -6.759670172840e+03 2.475072260335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.36286454e-01 5.56128069e-01 4.11535802e-01 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 8 8 7 7 7 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 1 1 1 1 0.065494094 0.002062394 -0.034498702 -0.033551880 -0.060887883 -0.021956717 -0.010197459 0.002607801 0.004334364 0.003935594 0.010027065 -0.004123922 0.014566289 0.017433903 -0.000292924 0.003155810 -0.010044655 0.003259974 -0.001712390 -0.003985820 0.001764072 0.004699531 0.003468307 -0.005497463 -0.061312008 0.011629738 0.031154255 0.022234266 0.061480367 0.023397422 -0.000614512 -0.000488634 -0.000280257 0.000813151 -0.021932700 -0.002488014 -0.003958093 -0.014179946 0.003853232 0.014966486 -0.002949044 0.007121032 0.004240236 -0.003931185 -0.002359219 -0.001530979 -0.003961626 0.007278892 0.003201938 -0.007010101 0.003901650 -0.002049791 -0.005536883 -0.001442332 0.004803038 0.002513912 -0.001717033 0.001728854 0.006414580 0.007733816 -0.006608206 -0.007912432 0.003139824 0.002182928 0.003523896 -0.010064557 -0.004304152 0.009283865 -0.005055384 0.004037290 0.009279709 -0.001913794 -0.010886574 0.001148281 -0.001330135 -0.002498205 0.002538675 -0.008363370 0.000836414 0.001262825 0.001663302 0.002091961 0.004351050 0.001534387 -0.002156611 -0.004187833 -0.000232504 -0.001862774 -0.002289426 0.002888389 -0.000212471 0.001251119 -0.000170972 -0.001174248 -0.000466818 0.000756458 -0.000930776 -0.001317219 0.006838296 0.003056573 0.005352968 -0.001030709 0.003225578 -0.005389514 -0.002856408 -0.000567753 -0.001565027 -0.000389544 0.000400403 0.000930357 0.000977761 -0.001143649 -0.002663770 -0.001826489 0.003257055 0.002091381 -0.000437201 -0.011617042 -0.007112505 -0.000552419 0.000849417 0.002484697 0.003110304 -0.002108918 -0.002324839 0.001228454 0.000860733 0.001226732 -0.003883650 -0.001143562 0.002852737 -0.001734855 0.001962545 0.004359449 -0.000866469 -0.004458133 0.000562049 -0.000570843 0.065494094 0.013198116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.01600480905 -1088.01623535724 -0.000230548187 -1088.01622891104 0.000006446196 -1088.01623697142 -0.000008060377 -1088.01628561913 -0.000048647714 -1088.01628522900 0.000000390135 -1088.01628610687 -0.000000877873 -1088.01628619778 -0.000000090911 -1088.01628630063 -0.000000102854 -1088.01628630307 -0.000000002437 -1088.01628630320 -0.000000000125 -1088.01628630325 -0.000000000049 -1088.01628630320 0.000000000050 -1088.01628630 13 1.082552268928e+03 -6.717555942075e+03 2.454475761394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -18.763063 -18.759512 -14.073491 -14.067443 -13.994192 -10.035564 -10.029358 -10.025956 -9.970558 -9.952992 -9.941543 -9.930328 -9.929575 -9.927777 -9.927234 -9.926912 -9.911911 -9.910764 -9.910015 -9.909656 -9.909270 -9.893401 -9.883610 -9.882961 -9.874638 -0.987169 -0.974087 -0.931143 -0.872018 -0.824400 -0.795523 -0.777145 -0.746823 -0.708137 -0.698521 -0.691473 -0.680278 -0.680134 -0.640370 -0.613264 -0.599441 -0.581586 -0.570535 -0.557271 -0.547657 -0.539067 -0.515701 -0.510296 -0.500599 -0.475848 -0.463895 -0.457769 -0.450125 -0.435151 -0.430368 -0.420547 -0.408778 -0.407121 -0.397054 -0.392832 -0.386848 -0.385114 -0.379038 -0.376794 -0.367554 -0.363823 -0.357661 -0.347177 -0.343730 -0.337133 -0.329658 -0.326865 -0.325431 -0.320846 -0.310121 -0.308999 -0.296005 -0.283008 -0.279325 -0.271609 -0.264961 -0.253259 -0.245499 -0.244760 -0.236016 -0.227200 -0.224622 -0.222131 -0.212732 -0.081176 -0.068508 -0.058010 -0.048407 -0.040805 -0.038024 -0.002315 0.068006 0.070381 0.075715 0.083085 0.085857 0.088239 0.093671 0.103611 0.111937 0.116158 0.122113 0.124971 0.128117 0.129358 0.133802 0.134074 0.139974 0.143861 0.144178 0.149093 0.151807 0.159498 0.163719 0.169530 0.176291 0.184428 0.186238 0.191345 0.195783 0.199045 0.202391 0.208548 0.213815 0.216301 0.220488 0.226220 0.232450 0.243857 0.249472 0.253447 0.259424 0.262006 0.265480 0.267987 0.274546 0.279202 0.283764 0.289389 0.292091 0.297873 0.303850 0.311738 0.314721 0.319229 0.325781 0.326798 0.332526 0.335684 0.341920 0.346024 0.350906 0.354362 0.357835 0.359541 0.365644 0.369938 0.375001 0.378096 0.382878 0.384821 0.390933 0.394747 0.403538 0.404882 0.408175 0.412935 0.417801 0.424234 0.432053 0.433270 0.437064 0.443232 0.450945 0.455783 0.459900 0.466790 0.474534 0.480471 0.492498 0.494410 0.498753 0.505979 0.511070 0.525658 0.531656 0.541235 0.552167 0.575685 0.584873 0.587682 0.602589 0.607621 0.614659 0.619153 0.623207 0.626788 0.643775 0.648139 0.660392 0.666501 0.674752 0.693980 0.698252 0.707969 0.726295 0.736503 0.763918 0.789974 0.821129 0.826461 0.837700 0.852131 0.855907 0.871555 0.879881 0.891609 0.902412 0.909242 0.916286 0.927700 0.938082 0.942324 0.951853 0.954570 0.967588 0.978222 1.001014 1.008523 1.013982 1.022328 1.047786 1.050969 1.054256 1.060455 1.072873 1.080795 1.089798 1.101204 1.115695 1.121267 1.141460 1.168099 1.181524 1.195243 1.201268 1.221534 1.234475 1.252503 1.266372 1.295496 1.312637 1.365410 1.403418 1.429358 1.471390 1.486285 1.505759 1.516806 1.530651 1.697615 1.708993 22.281993 22.331985 22.407309 22.427412 22.505738 22.516202 22.530560 22.539468 22.545195 22.561093 22.600916 22.613837 22.631481 22.644373 22.658829 22.672846 22.682921 22.695201 22.751040 22.769925 31.502981 31.536145 31.544811 41.545885 41.551532 29.116722 29.116608 22.044134 22.044251 22.046288 15.958785 15.956303 15.956481 15.956086 15.956336 15.954460 15.954316 15.954458 15.955928 15.955742 15.956269 15.954415 15.954493 15.955944 15.956060 15.956067 15.957155 15.958893 15.957878 15.957691 2.270275 2.524872 2.175310 2.109262 2.065544 1.535133 1.548860 1.502496 1.479683 1.613890 1.597530 1.627891 1.696953 1.555208 1.738365 1.771252 1.539155 1.488679 1.475317 1.555704 1.533626 1.264058 1.294090 1.326488 1.253137 1.317493 1.513527 1.386181 1.480782 1.326851 1.328877 1.323145 1.061576 1.194440 1.353278 2.238276 1.351815 1.421944 1.684921 1.313336 1.421979 1.339165 1.103703 1.305200 1.426745 1.335700 1.356980 1.258287 1.399277 1.367549 1.395851 1.160310 1.318570 1.317608 1.083768 1.613812 1.535979 1.355473 1.737296 1.950661 1.714839 1.620084 1.680657 2.145657 2.021777 1.577806 1.407741 1.841750 1.795354 1.456581 2.094894 1.595669 1.644121 1.677105 1.453067 1.394809 1.747138 1.298769 1.133654 1.474907 1.218655 1.500552 1.296735 1.335160 1.178769 1.485954 1.582508 1.207159 1.234815 1.326943 1.518345 1.317455 1.595143 1.460670 1.633204 1.706845 1.794655 1.202353 1.284814 1.513527 1.275461 1.233549 1.178696 1.371162 1.025667 1.403966 1.311589 1.300593 1.330758 1.309368 1.481194 1.526975 1.460370 1.586706 1.454618 1.822492 1.475705 1.391537 1.534575 1.609056 1.356681 1.605541 1.480169 1.573958 1.472003 1.528430 1.626544 1.917284 1.641642 1.616877 1.671721 1.711283 1.692347 1.598224 1.776233 1.712964 1.654545 1.628112 1.857452 1.674206 1.706791 1.920302 1.754448 1.716346 2.019912 2.033626 2.090363 2.019602 2.263984 1.954565 2.064748 2.301634 2.025043 2.311622 2.083637 1.712438 2.161690 2.131317 2.138507 2.314265 2.214865 2.552733 2.167113 2.249663 2.491389 2.097401 2.047213 2.299739 2.114483 2.008277 2.250345 3.141434 2.036756 2.329454 1.963148 2.870135 2.503343 2.078301 1.898408 2.151386 1.803155 2.197033 2.670813 2.485736 2.446912 2.436139 2.622297 2.381896 2.680371 2.672677 2.682127 2.726746 2.659516 2.699313 2.813176 2.911045 2.785797 2.895417 2.891933 2.880273 2.870778 2.936394 2.875606 2.872079 2.908064 2.891123 2.854341 2.861460 2.936549 2.912740 2.991051 2.802014 2.697503 2.953195 3.040397 2.874098 2.875182 2.584932 2.666547 2.642329 2.667159 2.813031 2.579116 2.623575 2.615293 2.585869 2.867854 2.861040 2.764981 2.851345 2.806026 2.757301 2.774897 2.898098 3.741736 3.074055 3.050487 4.017033 3.657512 3.590829 5.185540 5.168699 57.405844 57.406646 57.403746 57.400452 57.403942 57.405512 57.408622 57.407506 57.409288 57.406147 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AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257320 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18440.inp" -scrdir="/scratch/" chk=000257320-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257320 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 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000274 0.000073 0.071243 0.025537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.089370e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.5116086432 292 684 292 89 89 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 0 314.2328999999998 AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653909 0.000000 2.337502 4.114938 0.000000 4.066138 2.335310 2.424043 0.000000 4.694104 4.768554 2.357633 2.440070 0.000000 2.455456 2.464149 2.494803 2.484507 4.137088 0.000000 2.854415 2.878091 3.839434 3.827148 5.657131 1.544775 0.000000 3.209328 4.264841 4.624721 5.047552 6.561613 2.582100 1.544898 0.000000 1.256399 3.676903 1.417141 2.844236 3.660436 1.535643 2.564047 3.292821 0.000000 3.658293 1.256536 2.879496 1.416915 3.721476 1.534471 2.563370 3.889134 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3.498355 1.410983 5.649325 8.311095 2.454691 6.917207 0.000000 6.109683 3.760552 4.304769 2.479958 3.256224 4.846091 5.980282 7.362623 5.018220 3.524266 8.532549 3.121746 5.210246 1.413831 9.896455 6.019189 2.455515 5.696945 0.000000 4.745402 7.869439 3.777014 5.904493 4.172214 6.039252 7.208619 7.467621 4.708325 6.622340 8.832999 4.489845 2.436322 6.874047 9.427202 1.411627 7.865082 2.827633 7.118479 0.000000 7.822725 4.217666 6.070439 3.774372 4.777991 5.863089 6.890535 8.106967 6.594463 4.442604 9.225595 4.733190 7.189858 2.439856 10.483743 7.707315 1.411923 8.022919 2.828590 8.940265 0.000000 4.166119 7.611768 3.771408 5.917903 4.775725 5.951061 6.859837 7.346729 4.443883 6.475715 8.502465 4.723183 2.438192 6.906647 9.287534 2.829751 8.164960 1.412436 6.853123 2.447430 9.216504 0.000000 7.518342 4.732037 5.686277 3.772227 4.352283 6.145264 7.220418 8.618590 6.417061 4.734796 9.740994 4.437043 6.534325 2.441707 11.121642 7.247289 2.830249 6.999848 1.412042 8.288761 2.448351 8.078468 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4.915276 6.542025 6.450923 8.355378 4.225063 2.778017 2.179884 5.201729 5.083398 1.109305 7.100658 7.631318 7.495334 2.182872 8.457496 7.745260 8.085182 8.502266 9.603281 8.947988 9.276029 9.613195 9.976389 9.815260 4.409043 3.100305 2.562317 3.092722 2.535955 1.775704 0.000000 5.764838 6.683324 7.289255 7.700415 9.126334 5.317345 4.270657 2.843607 6.021847 6.521513 2.198853 8.012076 8.139989 8.891189 1.106660 8.609308 9.066996 8.750427 10.042631 9.621326 10.361969 9.744424 11.225874 10.149906 11.372277 5.043731 4.803570 4.456602 3.183866 2.611168 3.107952 2.548589 0.000000 4.983982 7.066370 6.911103 7.802242 9.015814 5.321007 4.275869 2.835863 5.595377 6.709283 2.197050 7.897649 7.520296 9.128959 1.106256 8.040680 9.565583 7.903755 10.135003 8.881404 10.920519 8.754335 11.423626 9.214223 11.782212 5.261021 4.470359 4.809341 2.622806 3.151914 2.545864 3.108214 1.786242 0.000000 6.198039 7.312237 8.053524 8.524061 10.086688 6.090054 4.762104 3.537002 6.674486 7.259761 2.203968 8.888094 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8.086701 3.442211 6.831016 1.094180 5.451415 3.921690 7.912656 2.183447 6.761070 3.444576 7.885633 5.119753 4.715819 6.031092 5.451868 6.633879 6.703188 7.680950 8.622029 7.753163 8.909298 4.337299 7.155075 0.000000 5.679218 4.111674 3.959171 2.693956 3.189999 4.841006 5.945120 7.337333 4.720639 3.712401 8.489710 3.018057 4.679919 2.176732 9.864619 5.616153 3.444138 4.935192 1.095272 6.606722 3.923769 6.044685 2.184005 6.796396 3.446024 5.439712 5.887671 6.059092 7.477681 7.625734 8.450673 8.561728 10.116348 10.016394 10.689512 5.801406 4.341828 4.606604 0.000000 5.572641 4.808153 3.263990 2.563292 1.035716 4.673000 6.176874 7.170861 4.459287 3.951203 8.615200 1.962299 3.806982 2.455404 9.709880 4.019139 3.181469 4.763298 2.741647 5.101270 3.956889 5.708351 3.608495 5.853727 4.136420 4.672085 6.527146 6.468499 7.151943 7.113152 8.868834 8.828267 9.709409 9.740678 10.706794 3.731895 3.648849 5.069228 2.947726 0.000000 5.654205 8.676299 4.658088 6.669273 4.772464 6.830730 8.025774 8.173681 5.589251 7.424426 9.559391 5.243695 3.428423 7.579146 10.043026 2.172747 8.457395 3.922967 7.872435 1.095342 9.496477 3.441085 8.976025 2.180595 9.732153 6.660764 8.171537 8.935954 7.403913 8.253682 9.673934 10.340637 10.153046 9.463847 11.073913 2.513608 8.503988 5.017019 7.441443 5.618503 0.000000 8.642852 4.842454 6.945172 4.654523 5.646625 6.546082 7.499971 8.626141 7.405737 5.179971 9.699546 5.621788 8.093512 3.431393 10.896894 8.526395 2.172967 9.001360 3.923654 9.777214 1.095086 10.196251 3.441790 10.548816 2.180313 6.466831 8.070143 7.029275 9.200943 8.312521 10.152133 9.342034 10.681666 11.396010 11.696652 8.036943 2.511592 8.923700 5.018798 4.809829 10.269240 0.000000 4.769521 8.256706 4.648999 6.690925 5.692238 6.688842 7.458643 7.971081 5.187093 7.189839 9.004928 5.597014 3.430139 7.633613 9.802049 3.925051 8.949876 2.173743 7.445726 3.441681 9.957332 1.095324 8.632873 2.180625 9.818898 7.205069 7.000233 8.398175 7.221237 8.594857 8.620818 9.789808 10.352818 9.243523 10.613442 5.018085 9.296507 2.511886 6.541460 6.578107 4.348803 10.971917 0.000000 8.147998 5.623324 6.340490 4.650798 4.997276 6.990006 8.031647 9.465570 7.122695 5.620384 10.556085 5.174216 7.036414 3.433324 11.966895 7.775943 3.925369 7.328698 2.173245 8.697082 3.442274 8.305765 1.095129 8.941563 2.181288 7.459465 8.058233 7.900815 9.750826 9.633047 10.579302 10.449563 12.132993 12.240038 12.753790 7.817579 5.019599 7.042947 2.511968 4.295044 9.400158 4.349181 8.753861 0.000000 5.885627 9.439296 5.374372 7.556184 5.912101 7.640435 8.629276 8.896729 6.160119 8.235316 10.100665 6.196856 3.911854 8.481283 10.671328 3.442740 9.622631 3.441926 8.463344 2.180367 10.630273 2.179522 9.592757 1.095662 10.618198 7.812710 8.446212 9.609473 8.046301 9.272789 9.935623 10.949192 11.027866 10.011144 11.590685 4.352412 9.851266 4.350938 7.741182 6.800061 2.513023 11.548419 2.513235 9.801912 0.000000 9.363637 5.908700 7.519239 5.372769 5.989568 7.655665 8.660210 9.996449 8.189530 6.176084 11.066932 6.169790 8.448868 3.915160 12.408499 9.006669 3.442249 9.062151 3.441673 10.084678 2.179772 10.138553 2.179804 10.610932 1.095276 7.861175 8.956041 8.294600 10.464479 9.915075 11.304678 10.780109 12.374635 12.831537 13.190117 8.755106 4.351331 8.881637 4.351755 5.070461 10.653496 2.512464 10.748226 2.513620 11.528437 0.000000 C20H21N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:15,11,8,24,25,20,22,21,23,16,18,17,19,7,13,14,6,9,10,12,5,3,4,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:46O1O1NNN2CCCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s8;s3s4s5;s3;s4;s11;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s11;s11;s15;s15;s15;s16;s17;s18;s19;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2129804 0.1726414 0.1028317 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= 18528 NPrTT= 94983 LenC2= 15519 LenP2D= 47798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.49D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1087.39985337127 -1086.76029034482 0.639563026452 -1087.63582785082 -0.875537506000 -1087.99219415777 -0.356366306950 -1087.98808610992 0.004108047850 -1088.00456562925 -0.016479519334 -1088.01618279172 -0.011617162468 -1088.01627592477 -0.000093133051 -1088.01629060893 -0.000014684162 -1088.01622628663 0.000064322299 -1088.01622521222 0.000001074412 -1088.01622684042 -0.000001628201 -1088.01622691760 -0.000000077179 -1088.01622699409 -0.000000076488 -1088.01622699797 -0.000000003879 -1088.01622699836 -0.000000000393 -1088.01622699840 -0.000000000037 -1088.01622699847 -0.000000000072 -1088.01622700 18 1.082552658478e+03 -6.717556498904e+03 2.454476004784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590399. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.57D+02 7.68D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.08D+02 2.78D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.56D-01 6.59D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.58D-04 8.84D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 97 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 5.29D-08 2.26D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.90D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.50D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 661 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.595 15.767 265.037 -7.342 -7.356 183.747 445.485 23.032 481.334 -37.015 -12.227 385.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5577.700S 2018-02-23T07:47:28.000+01:00 -18.76306 -18.75951 -14.07349 -14.06745 -13.99419 -10.03557 -10.02936 -10.02596 -9.97056 -9.95297 -9.94155 -9.93033 -9.92958 -9.92778 -9.92724 -9.92691 -9.91189 -9.91074 -9.91000 -9.90964 -9.90925 -9.89340 -9.88361 -9.88296 -9.87464 -0.98717 -0.97409 -0.93114 -0.87202 -0.82440 -0.79552 -0.77713 -0.74682 -0.70814 -0.69853 -0.69148 -0.68027 -0.68013 -0.64037 -0.61326 -0.59944 -0.58159 -0.57054 -0.55727 -0.54765 -0.53906 -0.51570 -0.51029 -0.50059 -0.47584 -0.46390 -0.45777 -0.45012 -0.43515 -0.43037 -0.42054 -0.40878 -0.40712 -0.39706 -0.39283 -0.38685 -0.38511 -0.37903 -0.37679 -0.36755 -0.36382 -0.35766 -0.34718 -0.34373 -0.33713 -0.32965 -0.32686 -0.32542 -0.32084 -0.31011 -0.30900 -0.29601 -0.28301 -0.27933 -0.27161 -0.26496 -0.25326 -0.24550 -0.24476 -0.23601 -0.22720 -0.22462 -0.22213 -0.21273 -0.08118 -0.06852 -0.05801 -0.04841 -0.04080 -0.03802 -0.00232 0.06802 0.07039 0.07572 0.08312 0.08585 0.08824 0.09368 0.10361 0.11195 0.11614 0.12213 0.12497 0.12812 0.12936 0.13380 0.13407 0.13997 0.14387 0.14418 0.14910 0.15181 0.15950 0.16373 0.16954 0.17629 0.18443 0.18625 0.19136 0.19578 0.19904 0.20238 0.20854 0.21383 0.21634 0.22049 0.22625 0.23245 0.24387 0.24953 0.25345 0.25944 0.26201 0.26549 0.26800 0.27455 0.27919 0.28378 0.28942 0.29208 0.29791 0.30386 0.31175 0.31472 0.31924 0.32577 0.32679 0.33255 0.33569 0.34194 0.34603 0.35091 0.35437 0.35783 0.35955 0.36569 0.36998 0.37499 0.37810 0.38287 0.38497 0.39097 0.39475 0.40361 0.40488 0.40820 0.41294 0.41782 0.42425 0.43207 0.43329 0.43708 0.44326 0.45096 0.45578 0.45991 0.46679 0.47456 0.48049 0.49250 0.49442 0.49876 0.50598 0.51110 0.52569 0.53170 0.54119 0.55217 0.57569 0.58485 0.58767 0.60259 0.60763 0.61467 0.61916 0.62322 0.62681 0.64376 0.64811 0.66038 0.66647 0.67474 0.69398 0.69825 0.70794 0.72627 0.73647 0.76390 0.79000 0.82111 0.82645 0.83768 0.85212 0.85595 0.87154 0.87988 0.89162 0.90242 0.90925 0.91628 0.92769 0.93810 0.94233 0.95185 0.95455 0.96760 0.97822 1.00100 1.00852 1.01395 1.02233 1.04777 1.05097 1.05424 1.06044 1.07288 1.08082 1.08980 1.10120 1.11574 1.12128 1.14145 1.16808 1.18152 1.19526 1.20128 1.22158 1.23448 1.25251 1.26638 1.29549 1.31265 1.36540 1.40343 1.42939 1.47139 1.48629 1.50575 1.51679 1.53067 1.69761 1.70899 22.28200 22.33199 22.40731 22.42741 22.50574 22.51620 22.53057 22.53947 22.54519 22.56111 22.60092 22.61383 22.63150 22.64437 22.65883 22.67286 22.68292 22.69520 22.75104 22.76994 31.50298 31.53615 31.54481 41.54589 41.55153 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 O O N N N 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 H H H H -0.193742 -0.196982 -0.334902 -0.324657 -0.280306 -0.324552 -0.391838 -0.375968 0.171017 0.143902 -0.358011 0.080474 0.491692 0.400392 -0.700803 -0.317594 -0.327518 -0.344925 -0.341480 -0.216768 -0.214666 -0.217633 -0.204353 -0.236355 -0.233178 0.275275 0.219197 0.240457 0.243157 0.173054 0.202955 0.193585 0.207512 0.214966 0.215685 0.252504 0.249974 0.246063 0.258672 0.266499 0.227605 0.233785 0.228131 0.235082 0.229079 0.235516 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.193742 -0.196982 -0.334902 -0.324657 -0.013807 -0.049277 0.067816 0.040243 0.171017 0.143902 0.038529 0.080474 0.491692 0.400392 -0.062640 -0.065090 -0.077544 -0.098862 -0.082808 0.010837 0.019119 0.010498 0.030729 -0.007275 0.002337 0.00000 -1.23431611e+00 1.92686240e-01 5.18134629e-01 2.70595095e+02 1.57667116e+01 2.65037322e+02 -7.34154338e+00 -7.35564927e+00 1.83747122e+02 -7.1545 -5.4724 -0.0001 0.0007 0.0010 4.4102 14.6236 26.3471 29.8026 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 14.5796 26.3074 29.6618 31.2965 43.9457 48.0112 57.9808 62.3642 94.4367 115.7194 121.3680 132.0340 143.4617 214.3163 224.0850 230.5570 237.8177 261.0718 276.5802 293.3545 299.6829 395.3528 403.6959 406.6509 407.1503 414.4682 423.2275 463.5562 490.7396 503.7822 529.3484 565.6352 600.8026 611.7717 616.7657 619.7558 652.6984 686.4708 688.8971 695.3276 704.2355 729.5605 751.9947 757.4516 776.0844 787.1863 803.8408 810.5878 839.0510 846.8585 884.9367 894.7802 917.6026 921.8396 935.1125 967.9154 969.0166 975.9329 990.5996 992.0324 992.6137 998.7697 1016.1308 1023.8815 1027.0906 1052.7916 1069.5998 1075.5733 1079.2528 1082.6232 1091.2822 1121.2534 1130.7028 1156.0051 1172.0717 1174.3108 1181.1581 1183.1410 1194.2081 1204.5867 1208.5921 1237.6801 1256.5081 1273.5055 1291.7659 1300.9486 1310.8025 1314.9272 1320.6577 1337.1753 1339.6267 1358.2076 1382.6624 1384.3228 1387.2217 1439.1430 1439.5126 1461.5696 1467.0263 1476.1388 1477.6510 1479.8819 1481.3454 1487.0566 1592.1814 1596.4108 1602.9086 1605.7583 1609.7702 1611.4643 1652.8228 2926.4146 2952.8988 2967.7651 2971.7200 3004.4034 3011.4687 3038.4443 3066.3723 3071.1170 3073.6304 3130.0788 3134.7483 3142.4270 3143.1524 3154.0874 3156.5347 3163.4716 3168.7042 3174.7227 3178.2922 3402.8418 4.1278 3.6426 3.7420 5.1530 5.4900 3.4769 2.2810 5.3899 4.4682 3.5372 3.5206 4.1061 4.7596 3.3286 1.7188 5.0473 2.0672 5.1779 5.0642 4.2906 4.4355 4.3502 4.8946 3.0588 2.9113 5.8613 5.8429 5.1368 4.1503 3.7000 4.2491 7.8135 5.6468 6.5118 8.0522 6.2743 6.6896 4.5115 3.5177 1.9748 1.6893 1.2209 1.7742 1.8861 2.7381 2.6485 1.7255 1.4814 1.2505 1.2467 2.5741 1.8049 1.4466 1.4871 2.0605 1.6480 1.7171 1.3932 5.9859 3.1956 1.6421 1.3329 3.6875 2.1963 2.6385 2.8522 1.7893 2.1004 1.6661 1.6599 1.8558 2.2534 2.5162 4.3357 1.0522 1.0531 1.1760 1.1257 2.0524 2.3293 1.4192 2.1700 1.7684 1.4255 1.0912 1.2899 1.7338 1.3202 2.6483 2.3035 2.3820 1.6162 9.6953 10.1861 1.2165 2.2358 2.2280 1.0818 1.0671 1.0591 1.0539 2.3332 2.3744 1.0822 6.7983 7.6380 7.4753 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