Gaussian 09 GINC-KIMIK2065 CBGUSER 000211458 EM64L-G09RevD.01 19-Nov-2017 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 292.20419999999984 0 1 AuxInfo=1/0/N:23,22,18,15,13,21,10,17,16,9,8,14,7,11,6,12,20,19,5,4,1,3,2/CRV:6.2,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:45O1OONN1CCCCCC3C3CC3CC3C3CC3C3C2CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4s7;s6;s4;s6;s1s7s9;s10;s11s13;s7;s11;s14;s15;s2s16;s3s17s19;s5s18;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s18;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1923.inp" -scrdir="/scratch/" chk=000211458.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 000211458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 14 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 1 15.9949146 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 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 1.0078250 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 15 15 15 16 16 17 17 18 18 18 19 22 22 22 23 23 23 12 19 22 20 23 6 8 10 21 9 11 24 8 12 15 25 26 27 12 28 29 13 30 31 14 16 14 32 33 17 18 34 35 19 36 20 37 21 38 39 20 40 41 42 43 44 45 1.2114 1.391 1.4551 1.3868 1.4552 1.5046 1.4962 1.4944 1.1557 1.543 1.5183 1.127 1.5427 1.531 1.5389 1.1202 1.1125 1.1124 1.508 1.1147 1.1094 1.5363 1.1114 1.1113 1.4074 1.403 1.5012 1.1144 1.1078 1.4028 1.5366 1.1116 1.1088 1.3963 1.0907 1.397 1.0895 1.4519 1.1195 1.1159 1.4135 1.0957 1.0931 1.0952 1.0963 1.0935 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 19 20 6 6 8 4 4 4 9 9 11 8 8 8 12 12 15 4 4 4 7 7 26 6 6 6 12 12 28 4 4 4 13 13 30 6 6 14 1 1 7 10 10 10 14 14 32 11 11 13 7 7 7 18 18 34 11 11 19 14 14 20 15 15 15 21 21 38 2 2 16 3 3 17 2 2 2 40 40 41 3 3 3 43 43 44 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 22 23 8 10 10 9 11 24 11 24 24 12 15 25 15 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 16 16 7 9 9 14 32 33 32 33 33 13 17 17 18 34 35 34 35 35 19 36 36 20 37 37 21 38 39 38 39 39 16 20 20 17 19 19 40 41 42 41 42 42 43 44 45 44 45 45 113.5565 114.4282 109.7193 112.0451 112.1883 106.2374 112.4089 111.3289 111.2076 108.6723 106.9808 111.4069 111.2536 108.1564 108.7931 108.0646 109.0877 109.3553 113.2623 108.7319 109.4869 109.4596 106.4591 112.5964 109.2999 110.8525 108.456 110.096 105.2457 107.4026 108.7504 113.3983 109.7311 110.3706 107.1558 121.8217 118.5072 119.621 120.4503 121.8098 117.6969 111.5768 109.4795 109.7255 108.5195 111.253 106.1192 120.5733 120.2387 119.1791 111.7499 109.6815 109.541 110.8481 109.7984 105.0008 120.2012 121.3079 118.4908 119.9999 121.1274 118.8727 111.12 110.6841 110.4643 109.9054 109.8469 104.63 116.9791 122.8189 120.0634 116.4523 123.5461 119.8137 110.5997 109.3238 102.1813 111.3358 111.7084 111.3217 111.0354 108.896 102.1521 111.2359 111.7501 111.4041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 5 5 21 21 18 18 23 23 -1 -2 180.0853 estimate D2E/DX2|estimate D2E/DX2 179.9777 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 22 22 19 19 19 23 23 20 20 20 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 4 4 4 11 11 11 24 24 24 4 4 9 9 24 24 12 12 12 15 15 15 25 25 25 8 8 15 15 25 25 8 8 8 12 12 12 25 25 25 6 6 28 28 29 29 4 4 4 30 30 30 31 31 31 6 6 16 16 6 6 14 14 10 10 32 32 33 33 11 11 13 13 7 7 7 34 34 34 35 35 35 11 11 36 36 14 14 37 37 2 2 16 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 22 22 22 20 20 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 20 40 41 42 17 19 43 44 45 9 11 24 9 11 24 7 26 27 7 26 27 13 30 31 13 30 31 12 28 29 12 28 29 12 28 29 14 16 14 16 14 16 4 26 27 4 26 27 4 26 27 1 9 1 9 1 9 18 34 35 18 34 35 18 34 35 1 7 1 7 1 7 14 32 33 14 32 33 14 32 33 13 17 13 17 19 36 19 36 11 17 11 17 11 17 20 37 20 37 21 38 39 21 38 39 21 38 39 2 20 2 20 3 19 3 19 3 17 3 17 116.018 -68.266 55.6757 -67.2597 174.7136 124.0891 -60.9147 52.5845 -70.2227 171.8546 -68.9518 169.2018 49.1923 165.7405 43.8941 -76.1154 67.6353 -54.7678 -172.8948 -167.1393 70.4576 -47.6694 -66.8602 174.4525 55.3548 169.2016 50.5143 -68.5834 54.226 -66.3754 178.0594 176.8349 56.2335 -59.3318 -65.6616 173.737 58.1718 -10.4414 172.1426 -129.4166 53.1674 112.0575 -65.3586 -49.1991 75.4354 -168.2191 72.3856 -162.9799 -46.6345 -167.8246 -43.1901 73.1554 -144.2739 38.0686 92.7225 -84.9349 -25.5934 156.7491 170.3608 -66.2966 48.4525 -66.5437 56.799 171.5481 51.1254 174.468 -70.7829 140.922 -41.4544 -97.9934 79.6302 16.6705 -165.7059 54.9738 -65.1705 178.7461 173.0271 52.8828 -63.2005 -69.1038 170.7519 54.6686 1.0654 179.9746 178.4533 -2.6375 179.4066 -0.7383 1.9322 -178.2127 -23.7331 157.3463 96.974 -81.9466 -146.6378 34.4416 1.0971 -178.8339 -179.9786 0.0903 176.3079 53.8982 -61.5096 53.6282 -68.7815 175.8107 -61.932 175.6582 60.2505 176.1383 0.298 -3.7208 -179.5612 176.3365 1.1425 -3.7309 -178.9249 7.7294 -177.4342 -176.6821 -1.8457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14105 LenP2D= 44310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00286 0.00321 0.00467 0.00665 0.00702 0.00810 0.00960 0.01040 0.01258 0.01433 0.01605 0.01820 0.01943 0.02039 0.02088 0.02090 0.02096 0.02222 0.02360 0.02481 0.03514 0.03553 0.03775 0.04033 0.04271 0.04434 0.04625 0.04697 0.04859 0.05118 0.05242 0.05453 0.05507 0.05650 0.05835 0.06081 0.06213 0.06307 0.07010 0.08246 0.08386 0.08635 0.08764 0.08933 0.09062 0.09107 0.09386 0.09949 0.10045 0.10114 0.10614 0.10669 0.11532 0.12187 0.13269 0.15161 0.15891 0.15995 0.15999 0.16000 0.16022 0.16087 0.16100 0.16174 0.16284 0.16537 0.16768 0.17018 0.19206 0.20274 0.21549 0.22103 0.23058 0.23182 0.24045 0.24192 0.24963 0.24985 0.25391 0.26082 0.26362 0.26860 0.27852 0.28033 0.28388 0.28783 0.29132 0.30157 0.30465 0.30886 0.31392 0.31525 0.31710 0.31892 0.32033 0.32088 0.32145 0.32286 0.32346 0.32396 0.32434 0.32487 0.32542 0.32714 0.32779 0.32840 0.33487 0.34203 0.34229 0.34298 0.34366 0.34436 0.34763 0.34881 0.35138 0.37451 0.37772 0.39112 0.41567 0.41624 0.44522 0.45132 0.45737 0.47021 0.48101 0.50295 0.87838 1.27380 RFO step: Lambda=-1.60851297D-07. 1 2 3 0.00104553 0.00000122 0.00000000 0.00000121 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.38403 2.67487 2.80124 2.67345 2.80190 2.80689 2.79119 2.79797 2.25553 2.94929 2.89362 2.12570 2.93566 2.89855 2.94296 2.09308 2.11707 2.08992 2.88204 2.09396 2.08313 2.90500 2.08856 2.11446 2.68576 2.67695 2.87455 2.09303 2.09074 2.67546 2.93763 2.08623 2.09125 2.65853 2.07008 2.65992 2.07080 2.78303 2.09058 2.09221 2.69350 2.08816 2.09129 2.07981 2.08778 2.09088 2.07974 1.99809 1.99965 1.93476 1.98336 1.99386 1.88371 1.96666 1.91525 1.95152 1.86766 1.87654 1.91814 1.93390 1.90709 1.93416 1.87092 1.89828 1.93582 1.95047 1.89672 1.90003 1.90583 1.87354 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-0.00022 0.00002 -0.00009 0.00014 0.00017 0.00022 -0.00006 -0.00001 0.00034 0.00050 0.00016 0.00022 0.00038 0.00003 0.00012 0.00028 -0.00007 -0.00007 0.00032 -0.00013 0.00026 0.00016 0.00001 0.00012 -0.00003 0.00002 0.00015 -0.00039 -0.00026 2.38416 2.67502 2.80111 2.67321 2.80169 2.80697 2.79134 2.79809 2.25546 2.94932 2.89357 2.12577 2.93547 2.89838 2.94303 2.09307 2.11708 2.08994 2.88190 2.09393 2.08305 2.90500 2.08856 2.11444 2.68580 2.67685 2.87452 2.09303 2.09070 2.67531 2.93762 2.08621 2.09124 2.65844 2.07008 2.65992 2.07080 2.78319 2.09056 2.09220 2.69351 2.08813 2.09125 2.07981 2.08772 2.09085 2.07975 1.99785 1.99987 1.93481 1.98308 1.99366 1.88368 1.96658 1.91522 1.95155 1.86772 1.87660 1.91766 1.93401 1.90715 1.93446 1.87105 1.89817 1.93574 1.95050 1.89662 1.90004 1.90599 1.87353 1.95388 1.87327 1.95272 1.90374 1.89095 1.88774 1.90254 1.88687 1.95664 1.92317 1.91835 1.87595 2.12505 2.07895 2.07830 2.12335 2.12858 2.03121 1.93157 1.89277 1.92240 1.92162 1.92171 1.87267 2.10005 2.08022 2.10290 1.96425 1.91308 1.88674 1.92867 1.90143 1.86656 2.12132 2.11771 2.04399 2.12251 2.10368 2.05699 1.95661 1.93361 1.92119 1.89786 1.89909 1.85217 2.06557 2.13379 2.08318 2.06854 2.13428 2.07889 1.93762 1.92012 1.84005 1.91643 1.93052 1.91793 1.93750 1.91942 1.83947 1.91659 1.93109 1.91858 3.13455 3.15551 2.04692 -1.13381 1.00436 -1.12058 3.09556 2.08495 -1.11553 1.00270 -1.12190 3.09416 -1.13459 2.98526 0.89486 2.87555 0.71221 -1.37818 1.15026 -0.97340 -3.03763 -2.86546 1.29407 -0.77016 -1.14557 3.04701 0.98236 2.89433 0.80373 -1.26093 0.92905 -1.15945 3.05551 3.10143 1.01294 -1.05529 -1.13116 3.06353 0.99531 -0.12988 3.05736 -2.25524 0.93200 1.98270 -1.11325 -0.90705 1.24591 -2.99676 1.23657 -2.89365 -0.85314 -2.95532 -0.80236 1.23815 -2.40113 0.75084 1.73871 -1.39252 -0.33048 2.82148 3.13233 -0.99707 1.03157 -1.01700 1.13678 -3.11776 1.03568 -3.09372 -1.06508 2.37047 -0.78153 -1.84219 1.28900 0.20895 -2.94304 0.94522 -1.16434 3.07432 3.01320 0.90365 -1.14088 -1.20573 2.96791 0.92338 -0.00814 3.13879 3.08783 -0.04843 3.12720 0.00600 0.03002 -3.09119 -0.39954 2.73664 1.69280 -1.45420 -2.52905 0.60713 0.01380 -3.12346 -3.12244 0.02348 -3.08005 1.07952 -0.96361 1.05806 -1.06555 -3.10868 -0.98777 -3.11139 1.12867 3.12732 0.02370 -0.03384 -3.13745 3.12449 0.03986 -0.02132 -3.10594 0.04059 3.12297 -3.14052 -0.05814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000017 0.005949 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.460072e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 15 15 15 16 16 17 17 18 18 18 19 22 22 22 23 23 23 12 19 22 20 23 6 8 10 21 9 11 24 8 12 15 25 26 27 12 28 29 13 30 31 14 16 14 32 33 17 18 34 35 19 36 20 37 21 38 39 20 40 41 42 43 44 45 1.2616 1.4155 1.4824 1.4147 1.4827 1.4853 1.477 1.4806 1.1936 1.5607 1.5312 1.1249 1.5535 1.5338 1.5573 1.1076 1.1203 1.1059 1.5251 1.1081 1.1023 1.5373 1.1052 1.1189 1.4212 1.4166 1.5211 1.1076 1.1064 1.4158 1.5545 1.104 1.1066 1.4068 1.0954 1.4076 1.0958 1.4727 1.1063 1.1071 1.4253 1.105 1.1067 1.1006 1.1048 1.1064 1.1006 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 19 20 6 6 8 4 4 4 9 9 11 8 8 8 12 12 15 4 4 4 7 7 26 6 6 6 12 12 28 4 4 4 13 13 30 6 6 14 1 1 7 10 10 10 14 14 32 11 11 13 7 7 7 18 18 34 11 11 19 14 14 20 15 15 15 21 21 38 2 2 16 3 3 17 2 2 2 40 40 41 3 3 3 43 43 44 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 22 23 8 10 10 9 11 24 11 24 24 12 15 25 15 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 16 16 7 9 9 14 32 33 32 33 33 13 17 17 18 34 35 34 35 35 19 36 36 20 37 37 21 38 39 38 39 39 16 20 20 17 19 19 40 41 42 41 42 42 43 44 45 44 45 45 114.4824 114.5712 110.8536 113.6382 114.2396 107.9284 112.6811 109.7359 111.8139 107.0092 107.5178 109.9014 110.8041 109.2683 110.8189 107.196 108.7632 110.9141 111.7537 108.674 108.8636 109.1962 107.3458 111.9687 107.3323 111.891 109.0648 108.3446 108.1382 109.015 108.1091 112.1105 110.1891 109.9053 107.4824 121.7571 119.1102 119.0822 121.6576 121.9656 116.3738 110.6722 108.4537 110.1394 110.1061 110.1081 107.2862 120.3251 119.1868 120.4874 112.5525 109.605 108.1071 110.4974 108.9455 106.9444 121.5385 121.3331 117.1187 121.6069 120.5306 117.862 112.1092 110.788 110.0707 108.7444 108.8192 106.108 118.3496 122.2574 119.3562 118.5286 122.269 119.1176 111.0146 110.0178 105.4236 109.797 110.6186 109.8916 111.0104 109.9835 105.3902 109.7987 110.6495 109.93 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 5 21 18 23 -1 179.6011 -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 22 22 19 19 19 23 23 20 20 20 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 4 4 4 11 11 11 24 24 24 4 4 9 9 24 24 12 12 12 15 15 15 25 25 25 8 8 15 15 25 25 8 8 8 12 12 12 25 25 25 6 6 28 28 29 29 4 4 4 30 30 30 31 31 31 6 6 16 16 6 6 14 14 10 10 32 32 33 33 11 11 13 13 7 7 7 34 34 34 35 35 35 11 11 36 36 14 14 37 37 2 2 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 22 22 22 20 20 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 20 40 41 42 17 19 43 44 45 9 11 24 9 11 24 7 26 27 7 26 27 13 30 31 13 30 31 12 28 29 12 28 29 12 28 29 14 16 14 16 14 16 4 26 27 4 26 27 4 26 27 1 9 1 9 1 9 18 34 35 18 34 35 18 34 35 1 7 1 7 1 7 14 32 33 14 32 33 14 32 33 13 17 13 17 19 36 19 36 11 17 11 17 11 17 20 37 20 37 21 38 39 21 38 39 21 38 39 2 20 2 20 3 19 3 19 3 17 3 117.345 -64.8744 57.5988 -64.1439 177.4213 119.351 -64.0304 57.6261 -64.0928 177.4633 -65.0209 171.0266 51.2563 164.7158 40.7633 -79.007 65.8973 -55.7809 -174.0556 -164.1564 74.1653 -44.1093 -65.6051 174.6089 56.3134 165.843 46.057 -72.2385 53.2247 -66.4356 175.0839 177.699 58.0387 -60.4418 -64.8179 175.5219 57.0414 -7.4041 175.2034 -129.1825 53.4251 113.6402 -63.7522 -51.9289 71.4274 -171.6643 70.8844 -165.7594 -48.851 -169.2921 -45.9358 70.9725 -137.677 42.9436 99.5185 -79.8609 -19.0301 161.5906 179.49 -57.1149 59.1145 -58.2303 65.1649 -178.6057 59.3646 -177.2402 -61.0108 135.9047 -44.718 -105.4563 73.921 12.0343 -168.5884 54.1473 -66.7328 176.136 172.6376 51.7576 -65.3736 -69.0964 170.0235 52.8923 -0.4804 179.8386 176.9128 -2.7683 179.1904 0.3548 1.7274 -177.1082 -22.8918 156.7851 97.0025 -83.3206 -144.8989 34.778 0.781 -178.9737 -178.8995 1.3458 -176.4936 61.8231 -55.2199 60.61 -61.0732 -178.1163 -56.6022 -178.2855 64.6715 179.1864 1.3397 -1.9311 -179.7777 179.0106 2.2832 -1.2284 -177.9558 2.325 178.9243 -179.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:23,22,18,15,13,21,10,17,16,9,8,14,7,11,6,12,20,19,5,4,1,3,2/CRV:6.2,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:45O1OONN1CCCCCC3C3CC3CC3C3CC3C3C2CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4s7;s6;s4;s6;s1s7s9;s10;s11s13;s7;s11;s14;s15;s2s16;s3s17s19;s5s18;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s18;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075202 0.000000 8.758591 2.937973 0.000000 4.054660 6.152934 6.446777 0.000000 5.608161 10.523270 11.111031 6.288873 0.000000 3.587535 4.884631 5.712310 1.504641 6.967003 0.000000 2.385649 7.633073 8.554364 2.479643 4.917724 2.980273 0.000000 3.594757 7.336956 7.878646 1.496200 5.990184 2.453926 1.542727 0.000000 2.380619 5.136028 6.447089 2.437862 6.075585 1.543006 2.600749 2.939015 0.000000 5.511801 6.414200 6.105599 1.494428 7.369768 2.487007 3.817732 2.482087 3.784988 0.000000 4.839671 3.670979 4.194313 2.512181 7.858883 1.518327 4.420896 3.812780 2.526101 2.842427 0.000000 1.211440 6.573422 7.927264 2.853292 5.398506 2.538284 1.530970 2.539289 1.507959 4.324909 3.874919 0.000000 6.293457 5.691375 4.869107 2.442688 7.781357 2.971657 4.883103 3.795173 4.185669 1.536266 2.526591 5.109810 0.000000 6.014355 4.190237 3.661430 2.850408 8.224442 2.557273 5.168347 4.308533 3.691687 2.511943 1.407418 4.940801 1.501179 0.000000 3.214137 8.258118 8.936829 3.092873 3.471668 3.863928 1.538874 2.543486 3.316846 4.324914 5.067714 2.495989 5.138192 5.588159 0.000000 5.157345 2.376302 3.725077 3.805079 8.661451 2.511377 5.341603 4.961468 3.000672 4.221057 1.402981 4.444166 3.809784 2.429217 6.047919 0.000000 7.201185 3.722600 2.366640 4.249022 9.276481 3.841166 6.533094 5.711319 4.830834 3.785983 2.436681 6.192338 2.504985 1.402843 6.879838 2.807903 0.000000 3.203763 9.081484 10.037532 4.526938 2.607624 5.035551 2.545926 3.907162 4.104332 5.834790 6.232616 3.042773 6.585041 6.892741 1.536602 7.016043 8.129179 0.000000 6.498107 1.390955 2.467346 4.935307 9.669872 3.803413 6.666524 6.212370 4.321873 5.077466 2.426745 5.799378 4.302466 2.801378 7.257098 1.396347 2.431760 8.233884 0.000000 7.409681 2.462539 1.386792 5.115509 9.943104 4.328228 7.179795 6.530593 5.085693 4.906109 2.810249 6.554806 3.792167 2.424777 7.616591 2.434220 1.397047 8.727998 1.413534 0.000000 4.514589 9.824391 10.568636 5.423892 1.155731 6.048030 3.828543 5.006245 5.131731 6.606288 7.065160 4.318479 7.158379 7.551710 2.465134 7.867541 8.689599 1.451894 8.967691 9.333594 0.000000 8.160445 1.455093 3.132628 7.095616 11.881805 5.833040 8.684503 8.240952 6.284854 7.164147 4.617349 7.670727 6.463629 5.000448 9.440244 3.402176 4.374699 10.329845 2.381139 3.084921 11.144713 0.000000 9.196093 3.030269 1.455166 7.316942 11.315736 6.512982 9.231022 8.754073 6.960583 7.172979 5.029304 8.466409 5.905474 4.667198 9.486586 4.362420 3.463268 10.437031 3.049107 2.389520 10.857105 3.382502 0.000000 3.693953 5.074284 6.119071 2.183503 7.759487 1.127020 3.286845 2.647024 2.182782 2.907042 2.138925 2.831868 3.636507 3.204059 4.487408 2.812358 4.401561 5.599992 4.114054 4.769764 6.762977 5.811256 7.017565 0.000000 2.535760 8.501314 9.553455 3.429883 5.223409 3.878184 1.120172 2.170668 3.490274 4.639570 5.375429 2.159219 5.849461 6.168634 2.179528 6.229914 7.546966 2.717473 7.591572 8.171092 4.097067 9.492334 10.257981 3.929398 0.000000 3.787317 7.440363 8.130974 2.188818 6.945419 2.711081 2.182342 1.112464 3.357326 2.874517 4.079787 2.914366 4.294128 4.682978 3.484599 5.103829 6.056257 4.686167 6.378366 6.789715 5.908453 8.195425 9.093001 2.415414 2.392857 0.000000 4.493869 8.242844 8.493957 2.131907 5.898164 3.413541 2.181937 1.112394 3.949596 2.628131 4.618727 3.488548 3.995800 4.841034 2.682871 5.873627 6.216741 4.089643 7.045164 7.193807 5.010039 9.132982 9.411340 3.654903 2.589274 1.782201 0.000000 2.954230 5.199493 6.280960 2.722956 5.469033 2.181805 3.009462 3.444021 1.114667 4.008423 2.740425 2.140251 4.114575 3.656896 3.188772 3.238343 4.685104 3.908138 4.366502 4.976809 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6.581705 8.328771 7.064666 7.077108 6.549660 9.270276 10.696481 4.377027 4.638507 10.303497 11.560126 0.000000 8.064433 2.131939 3.785311 6.931057 12.196015 5.685606 8.549135 7.975323 6.300727 6.944480 4.602459 7.592011 6.470035 5.072440 9.427051 3.463479 4.607203 10.272079 2.750260 3.522906 11.300644 1.106661 4.448330 5.456240 9.300802 7.772492 8.857062 6.697056 5.740336 8.030374 6.562753 7.236907 6.710661 8.913727 10.199981 3.510126 5.379418 9.723949 10.863671 1.809440 0.000000 8.862606 2.067955 3.929163 8.093305 12.714961 6.797463 9.581918 9.203058 7.120056 8.232338 5.631112 8.483582 7.576040 6.084082 10.301463 4.321807 5.411361 10.973691 3.330646 4.069034 11.895529 1.100586 3.971143 6.751498 10.384917 9.129468 10.116714 7.328193 6.436350 9.321303 8.020732 8.168217 7.873785 9.707425 11.161641 4.289612 6.121275 10.300110 11.635007 1.813518 1.806876 0.000000 8.899554 2.420163 2.143277 7.451223 11.225334 6.473704 9.146816 8.807916 6.737967 7.503773 5.056627 8.255521 6.394913 5.006540 9.397633 4.123536 3.983817 10.064075 2.839117 2.717463 10.642087 2.949697 1.104805 6.941193 10.149044 9.115548 9.554459 6.462692 6.371674 8.465993 7.681964 6.611574 6.686172 8.542938 10.197375 4.634690 4.418865 9.460769 10.949324 2.697706 3.984041 3.209848 0.000000 9.175000 3.765463 2.131649 7.178564 10.558599 6.517457 9.013702 8.615347 6.862872 7.079424 5.089305 8.360039 5.750763 4.627551 9.012534 4.612977 3.492581 9.744663 3.512904 2.750580 10.120108 4.443705 1.106447 7.199296 10.086270 9.099739 9.197970 6.371337 6.768247 7.895499 7.442252 5.734750 5.954373 8.037533 9.697595 5.382173 3.577074 9.270278 10.722408 3.993586 5.342187 4.921864 1.809121 0.000000 10.388432 3.921067 2.067786 8.371991 12.283646 7.600978 10.331305 9.806875 8.096166 8.130576 6.092430 9.619224 6.832607 5.641703 10.507131 5.414314 4.334562 11.303958 4.065479 3.330625 11.785063 3.977465 1.100551 8.087719 11.368226 10.139427 10.423331 7.778596 7.881107 9.000132 8.281031 7.027931 6.849695 9.581864 11.191042 6.115154 4.328262 10.810110 12.233457 3.227187 4.933963 4.296238 1.813665 1.807096 0.000000 0.4595989 0.1149955 0.1122382 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= 262 262 263 263 263 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 16653 NPrTT= 84804 LenC2= 14078 LenP2D= 44148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.13D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 261 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1032.52258589554 -1032.64249356969 -0.119907674149 -1032.76234533642 -0.119851766733 -1032.03686830078 0.725477035639 -1032.78937264517 -0.752504344386 -1032.86426747090 -0.074894825731 -1032.86554620208 -0.001278731176 -1032.86587755721 -0.000331355136 -1032.86589568831 -0.000018131092 -1032.86615784054 -0.000262152231 -1032.86616227047 -0.000004429934 -1032.86616056909 0.000001701385 -1032.86616492668 -0.000004357598 -1032.86616527743 -0.000000350745 -1032.86616529780 -0.000000020370 -1032.86616529816 -0.000000000357 -1032.86616529826 -0.000000000108 -1032.86616529826 0.000000000001 -1032.86616530 18 1.028698669912e+03 -6.220084483682e+03 2.252208469431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. -1.62605305e+00 -8.10532183e-01 -1.51587752e+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 8 8 8 7 7 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 1 0.032295456 0.069849105 -0.012285060 0.000965707 0.007845622 0.006915538 -0.008537825 -0.003424526 -0.005617081 -0.001891103 -0.003975039 -0.017911579 0.030729128 -0.021746318 0.076745288 0.006297242 -0.008729170 0.004093191 0.002874883 -0.005703581 -0.011734217 -0.001907490 -0.003752592 0.008686212 -0.010843238 0.006044125 0.007469192 0.004811537 -0.000833933 0.010868299 0.005673944 -0.000160307 -0.004516262 -0.021686393 -0.054342147 0.004373607 0.006523975 -0.011685891 0.003176930 0.000900485 -0.006685476 0.000692106 -0.005147392 -0.008043683 0.006367013 0.001547003 -0.001831189 0.001476551 0.002734625 0.003253415 -0.002931458 0.000828671 0.013194183 -0.009620262 0.009609999 0.000924117 0.002174587 0.003495451 -0.007857614 -0.004559890 -0.023174395 0.021575765 -0.065399583 -0.004557400 0.009278496 0.004867540 -0.011066543 -0.001365353 0.000396088 0.003862841 -0.001520548 0.001569907 -0.004595988 0.001041557 0.005811429 -0.004187253 0.001478887 -0.002825327 -0.002404982 0.002870244 0.001134869 -0.000797110 -0.003405444 -0.004119601 0.005978319 -0.001237632 -0.001954474 -0.000765394 0.004052915 -0.000056877 -0.001338554 0.002268878 -0.003443258 0.001658042 -0.000572705 -0.004709792 -0.001247471 0.001476480 -0.000389897 0.002895962 0.001498218 -0.002483326 0.000996635 0.001709653 -0.001576890 -0.001324717 0.002792846 -0.000405429 -0.001987751 -0.002683570 0.000792528 0.002670138 -0.007431176 0.001728919 -0.003004454 -0.001784854 0.004036231 -0.005728321 -0.003672880 -0.001567374 -0.001303019 -0.000240428 -0.009025100 -0.008064178 0.001984091 -0.004999644 0.000034522 0.005127927 0.002410974 0.002309823 0.000353016 0.008683604 -0.004133415 0.004066515 0.007661776 0.076745288 0.013721498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.88240903626 -1032.88243069631 -0.000021660046 -1032.88243258824 -0.000001891935 -1032.88284181393 -0.000409225693 -1032.88284480584 -0.000002991905 -1032.88284204587 0.000002759963 -1032.88284724428 -0.000005198407 -1032.88284738729 -0.000000143004 -1032.88284738991 -0.000000002623 -1032.88284739087 -0.000000000967 -1032.88284739089 -0.000000000017 -1032.88284739094 -0.000000000048 -1032.88284739 12 1.027770962254e+03 -6.184829551973e+03 2.235121731197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.785314 -18.785161 -18.768056 -14.012423 -14.009421 -9.999442 -9.964577 -9.964181 -9.955692 -9.948508 -9.947828 -9.944100 -9.943813 -9.943557 -9.935786 -9.929586 -9.926695 -9.923331 -9.922622 -9.915641 -9.911717 -9.909794 -9.909374 -0.967416 -0.962579 -0.947585 -0.871474 -0.835474 -0.789191 -0.761831 -0.735339 -0.720113 -0.701308 -0.682414 -0.666680 -0.636795 -0.624945 -0.610958 -0.580852 -0.573909 -0.562562 -0.554819 -0.502630 -0.487873 -0.472854 -0.470692 -0.459183 -0.454360 -0.444640 -0.436397 -0.425410 -0.422905 -0.414864 -0.410531 -0.408316 -0.400793 -0.397854 -0.387551 -0.384477 -0.381268 -0.379987 -0.369238 -0.367455 -0.358689 -0.351701 -0.347843 -0.338672 -0.328304 -0.326251 -0.325239 -0.312211 -0.307194 -0.300824 -0.298695 -0.297613 -0.286640 -0.284911 -0.283514 -0.252302 -0.233266 -0.213552 -0.208951 -0.200821 -0.185801 -0.081877 -0.046456 -0.038745 -0.011498 -0.007427 0.027624 0.052039 0.057366 0.067917 0.073171 0.078321 0.083625 0.089986 0.091005 0.102229 0.105390 0.108702 0.115032 0.121158 0.121662 0.126032 0.133196 0.135174 0.143400 0.151389 0.152385 0.154431 0.160342 0.161059 0.163125 0.167013 0.170932 0.174063 0.175629 0.177152 0.183061 0.184486 0.197649 0.199413 0.202932 0.207963 0.211542 0.222413 0.223739 0.227218 0.235068 0.241198 0.244358 0.250994 0.256290 0.261149 0.273112 0.278478 0.280036 0.284957 0.294824 0.298395 0.302207 0.312496 0.315648 0.319055 0.321636 0.327554 0.334128 0.345508 0.347817 0.350092 0.355667 0.367814 0.374001 0.378444 0.384210 0.390752 0.396322 0.403995 0.405393 0.417637 0.419590 0.426366 0.435189 0.437090 0.443743 0.450484 0.454910 0.460690 0.475605 0.480511 0.486284 0.490683 0.515847 0.518468 0.534007 0.539385 0.544393 0.549828 0.567174 0.568439 0.590835 0.599547 0.604797 0.608611 0.611345 0.635793 0.638659 0.658446 0.684612 0.709050 0.720769 0.732301 0.747676 0.772184 0.785105 0.797338 0.813031 0.828643 0.834885 0.842537 0.850028 0.856541 0.869470 0.879035 0.894438 0.906426 0.913100 0.926242 0.940072 0.941865 0.955168 0.961406 0.967423 0.974299 0.985488 1.005795 1.019525 1.029996 1.040624 1.061003 1.069145 1.077560 1.084599 1.089042 1.104800 1.112563 1.122976 1.130981 1.140749 1.154837 1.158769 1.177068 1.190504 1.193509 1.210509 1.229030 1.255723 1.273510 1.300721 1.325127 1.333552 1.353958 1.411290 1.421292 1.460628 1.513171 1.617983 1.699653 1.723506 1.756940 22.313025 22.430821 22.491113 22.510138 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0.86003 0.81333 0.92024 0.02518 0.00493 0.15775 1.17431 0.81398 0.72313 0.62623 0.89097 0.86530 0.87816 0.10561 0.00679 0.07008 1.17433 0.81412 0.72921 0.67114 0.82299 0.91798 0.88908 0.06625 0.16938 0.19638 1.17426 0.81403 0.72634 0.65991 0.86309 0.91393 0.90931 0.09961 0.19224 0.20776 1.17433 0.81421 0.73107 0.63678 0.89282 0.82929 0.91000 0.14019 0.10324 0.16345 1.17434 0.81379 0.74698 0.45501 0.88017 0.91325 0.80560 -0.05001 -0.19267 0.11965 1.17469 0.81376 0.79189 0.38502 0.88635 0.87643 0.66953 0.07667 0.03302 0.16476 1.17423 0.81413 0.72248 0.66189 0.89597 0.89062 0.90003 0.15478 0.17573 0.16624 1.17436 0.81383 0.74902 0.44511 0.89356 0.89604 0.79926 -0.08366 -0.12912 0.12489 1.17431 0.81420 0.72552 0.64679 0.90217 0.87895 0.86986 0.17867 0.12965 0.10838 1.17432 0.81394 0.74508 0.57998 0.89869 0.93302 0.80596 0.12245 0.19233 0.25890 1.17434 0.81394 0.74631 0.58139 0.89849 0.92327 0.81045 0.13911 0.23074 0.23893 1.17422 0.81422 0.72600 0.65220 0.91640 0.92056 0.85880 0.14266 0.13355 0.09239 1.17440 0.81388 0.76080 0.36777 0.89020 0.80331 0.85072 -0.01309 -0.00216 0.18667 1.17441 0.81390 0.76324 0.36048 0.77210 0.94204 0.82738 -0.00188 -0.02203 0.17257 1.17467 0.81374 0.78739 0.33873 0.80437 0.79250 0.89991 0.20164 0.20485 0.14192 1.17438 0.81431 0.74661 0.69651 0.76795 0.98184 0.87584 0.10750 0.20677 0.15860 1.17438 0.81431 0.74669 0.69693 0.95971 0.89845 0.76766 0.20898 0.16144 0.10158 0.50978 0.28278 0.51130 0.24668 0.51139 0.28138 0.51524 0.26708 0.50389 0.23889 0.51025 0.23996 0.51673 0.26280 0.51173 0.28674 0.50996 0.25349 0.51198 0.27063 0.51024 0.23061 0.51242 0.26172 0.51246 0.23291 0.51175 0.22805 0.50436 0.22374 0.50358 0.24422 0.50969 0.23677 0.51274 0.26527 0.51397 0.25491 0.50957 0.23541 0.51268 0.26384 0.51403 0.25573 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 O O O N N 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 H -0.189308 -0.298666 -0.299731 -0.126197 -0.018784 -0.129110 -0.154553 -0.450864 -0.560465 -0.395370 0.333888 0.127888 -0.556097 0.316715 -0.428505 -0.524657 -0.556963 -0.431009 0.167491 0.197790 -0.159716 -0.530315 -0.530124 0.207434 0.242017 0.207228 0.217676 0.257218 0.249797 0.220462 0.201528 0.236555 0.217389 0.259151 0.225864 0.254634 0.260208 0.271896 0.252199 0.253541 0.221988 0.231124 0.255025 0.223485 0.230244 0.00000 -1.62814854e+00 -8.70918182e-01 -1.31619307e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1383 -2.2137 -3.3454 5.7635 -150.0969 -138.4615 -144.1319 -10.5919 -23.5928 6.8578 -5.8668 5.7686 0.0982 -10.5919 -23.5928 6.8578 -240.0773 -31.7918 -38.1251 -25.0782 50.8545 -121.7130 -117.3195 8.8387 6.3510 40.8253 -10712.2060 -1723.6773 -1614.4493 -70.3403 -1015.9478 105.2657 36.8580 -371.2889 37.7762 -2012.4497 -2361.9105 -548.4002 131.0680 67.5402 58.7586 0 -1032.8828474 6.319E-9 3.722E-5 -4.3617982,4.2887882,0.07301,-7.8747824,-17.5406649,5.0986126 C01 [X(C18H22N2O3)] -1.6281485 -0.8709182 -1.3161931 @ 0.000006895 0.000066457 -0.000017038 -0.000039356 0.000068737 0.000010955 0.000112134 -0.000038513 0.000073888 0.000007240 0.000039534 0.000049416 -0.000066029 0.000068928 -0.000122149 -0.000015435 -0.000019977 -0.000013565 -0.000015026 0.000077620 0.000005629 0.000017500 0.000036760 -0.000010155 0.000032905 0.000050634 0.000032069 -0.000019888 -0.000006163 -0.000025485 0.000006289 0.000031612 0.000005987 -0.000066549 -0.000165312 -0.000030355 0.000001876 -0.000012648 0.000007186 -0.000041626 -0.000003358 0.000004843 0.000013420 -0.000034593 0.000041256 -0.000010356 -0.000023614 0.000020340 0.000041380 -0.000015001 -0.000014979 -0.000024638 0.000054519 -0.000057849 0.000057673 -0.000082754 -0.000031369 -0.000106552 0.000051792 0.000006439 0.000094913 -0.000088418 0.000121873 0.000026499 -0.000035042 -0.000012665 0.000015267 0.000014152 -0.000024481 -0.000003927 0.000003828 -0.000018794 0.000008122 -0.000005122 0.000002280 0.000004741 0.000000267 -0.000005497 -0.000007058 -0.000007560 -0.000010182 -0.000002292 -0.000005582 -0.000002576 0.000001797 -0.000014267 -0.000016577 0.000000718 -0.000001923 -0.000003010 0.000007808 0.000002693 0.000002440 0.000002852 0.000010054 0.000004216 0.000003342 0.000008078 -0.000004990 -0.000001038 0.000002623 -0.000009038 0.000000018 0.000010523 -0.000011530 -0.000010666 -0.000002226 0.000006945 0.000001242 0.000001093 0.000005038 0.000000433 -0.000004490 0.000001179 0.000004217 -0.000000559 0.000002274 -0.000002340 0.000007832 0.000005719 -0.000001577 0.000006487 0.000024155 -0.000010449 -0.000005494 0.000008753 -0.000005756 -0.000021325 0.000002833 -0.000015685 -0.000024602 -0.000009327 -0.000003038 0.000004318 0.000005900 292.20419999999984 AuxInfo=1/0/N:23,22,18,15,13,21,10,17,16,9,8,14,7,11,6,12,20,19,5,4,1,3,2/CRV:6.2,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:45O1OONN1CCCCCC3C3CC3CC3C3CC3C3C2CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4s7;s6;s4;s6;s1s7s9;s10;s11s13;s7;s11;s14;s15;s2s16;s3s17s19;s5s18;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s18;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000211458 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,22,18,15,13,21,10,17,16,9,8,14,7,11,6,12,20,19,5,4,1,3,2/CRV:6.2,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:45O1OONN1CCCCCC3C3CC3CC3C3CC3C3C2CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4s7;s6;s4;s6;s1s7s9;s10;s11s13;s7;s11;s14;s15;s2s16;s3s17s19;s5s18;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s18;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2788.inp" -scrdir="/scratch/" chk=000211458-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 000211458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 14 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 1 15.9949146 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 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 1.0078250 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000089 0.064492 0.022273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125666e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.0540558132 274 640 274 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,22,18,15,13,21,10,17,16,9,8,14,7,11,6,12,20,19,5,4,1,3,2/CRV:6.2,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:45O1OONN1CCCCCC3C3CC3CC3C3CC3C3C2CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4s7;s6;s4;s6;s1s7s9;s10;s11s13;s7;s11;s14;s15;s2s16;s3s17s19;s5s18;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s18;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.209944 0.000000 8.883247 2.936533 0.000000 4.116209 6.221944 6.526433 0.000000 5.928853 10.692654 11.132263 6.384796 0.000000 3.629927 4.962290 5.791940 1.485345 7.038104 0.000000 2.444472 7.732798 8.630555 2.496622 5.016676 2.990428 0.000000 3.609816 7.398817 7.952583 1.477036 6.078974 2.439233 1.553485 0.000000 2.440235 5.247977 6.528838 2.463577 6.174881 1.560696 2.599420 2.930358 0.000000 5.559372 6.463988 6.191558 1.480625 7.399796 2.482360 3.829457 2.483867 3.805428 0.000000 4.907927 3.737551 4.260890 2.510970 7.907432 1.531236 4.439916 3.810765 2.560569 2.838834 0.000000 1.261573 6.693816 8.024555 2.881756 5.570310 2.557857 1.533845 2.527493 1.525112 4.345262 3.915448 0.000000 6.383442 5.778993 4.973734 2.457356 7.763755 2.995235 4.893449 3.797282 4.233552 1.537259 2.552829 5.157256 0.000000 6.101258 4.258535 3.738686 2.861443 8.225422 2.579811 5.186701 4.315128 3.734624 2.515562 1.421242 4.990215 1.521146 0.000000 3.368787 8.332179 8.948224 3.105599 3.548884 3.846965 1.557347 2.560704 3.306057 4.306413 5.044773 2.544797 5.093495 5.549521 0.000000 5.239908 2.423622 3.755910 3.819958 8.750918 2.542029 5.385822 4.976622 3.055478 4.226901 1.416583 4.507433 3.845096 2.446187 6.055481 0.000000 7.292719 3.755107 2.425860 4.275251 9.272578 3.867020 6.560517 5.730802 4.874656 3.810878 2.446815 6.247653 2.550220 1.415790 6.849042 2.800853 0.000000 3.340354 9.027665 9.906389 4.513829 2.666218 4.958787 2.588221 3.957047 3.987735 5.803676 6.119073 3.038452 6.486312 6.766701 1.554528 6.914795 7.989142 0.000000 6.596405 1.415482 2.487209 4.973641 9.755151 3.850990 6.723868 6.245610 4.389845 5.107305 2.463885 5.877254 4.364390 2.843835 7.273449 1.406831 2.442406 8.125344 0.000000 7.518176 2.487731 1.414727 5.159473 9.977729 4.377700 7.231713 6.568412 5.151805 4.944474 2.846919 6.633009 3.854156 2.464657 7.613434 2.444756 1.407566 8.598637 1.425340 0.000000 4.758441 9.896019 10.522772 5.472472 1.193572 6.055140 3.894955 5.071500 5.142688 6.607723 7.043330 4.418849 7.104623 7.496831 2.511726 7.874034 8.626094 1.472717 8.968135 9.296281 0.000000 8.326715 1.482352 3.128215 7.169688 12.072206 5.939206 8.816201 8.322484 6.434300 7.211057 4.705041 7.826410 6.539530 5.069464 9.539144 3.487928 4.398791 10.323297 2.437219 3.111110 11.247897 0.000000 9.302718 3.115337 1.482701 7.369653 11.257542 6.569098 9.263625 8.792839 7.010359 7.230943 5.080562 8.533214 5.978564 4.719849 9.440751 4.402967 3.505903 10.219444 3.105508 2.438101 10.727725 3.512322 0.000000 3.664621 5.131195 6.214422 2.144762 7.841699 1.124870 3.295041 2.629415 2.174444 2.908465 2.155676 2.813513 3.670459 3.240965 4.479880 2.838405 4.439850 5.558860 4.157800 4.827153 6.789238 5.909517 7.097828 0.000000 2.547964 8.613139 9.641976 3.437427 5.296652 3.900601 1.107610 2.185344 3.489347 4.652992 5.405828 2.141030 5.857663 6.194058 2.182156 6.289722 7.581444 2.815265 7.662014 8.233685 4.160012 9.645854 10.301384 3.963271 0.000000 3.718670 7.477965 8.216099 2.159462 7.047290 2.691869 2.189474 1.120308 3.326906 2.896444 4.078254 2.858841 4.319473 4.705020 3.511445 5.108600 6.088084 4.758960 6.402901 6.832020 5.989130 8.259452 9.149018 2.386559 2.424712 0.000000 4.516447 8.293994 8.558175 2.109689 5.978070 3.389160 2.183171 1.105941 3.939885 2.614952 4.604095 3.478756 3.975966 4.830806 2.703950 5.876483 6.224360 4.178164 7.067063 7.219122 5.085801 9.193483 9.438325 3.627647 2.585036 1.793593 0.000000 3.060633 5.343475 6.355218 2.726554 5.524134 2.166565 2.963921 3.397635 1.108074 3.994785 2.756528 2.158190 4.131107 3.674182 3.119606 3.294763 4.715011 3.700034 4.444704 5.040264 4.610064 6.656001 6.681364 3.077715 3.964952 4.060435 4.235443 0.000000 2.549727 4.684359 6.427086 3.438536 6.931242 2.221223 3.510277 3.896729 1.102345 4.669276 2.843881 2.144617 4.978464 4.188325 4.283737 2.797121 5.131416 4.730828 4.091818 5.108179 5.900084 5.870938 6.806055 2.509900 4.244321 4.088311 4.954550 1.789835 0.000000 6.052880 7.542402 7.099571 2.105004 7.182360 3.414124 3.985809 2.619437 4.561344 1.105220 3.905532 4.840098 2.181146 3.472784 4.253317 5.308920 4.684538 5.803012 6.170829 5.913200 6.474219 8.292483 8.126583 3.823988 4.696684 3.132553 2.265884 4.668550 5.522312 0.000000 5.879005 6.432627 6.253941 2.165959 8.375754 2.756473 4.348760 2.885774 4.244345 1.118921 3.056912 4.761209 2.187786 2.844638 5.111315 4.289195 4.015783 6.590466 5.138801 5.039305 7.519172 6.981427 7.433005 2.753435 5.029159 2.860651 3.095326 4.662126 4.955861 1.793462 0.000000 6.498872 6.271492 5.359141 2.742187 7.020626 3.462476 4.896585 4.018212 4.390229 2.160513 3.124030 5.254527 1.107585 2.167709 4.750269 4.385745 3.023324 6.074984 4.877733 4.313208 6.487730 7.178100 6.160110 4.336893 5.908602 4.769725 4.071577 4.023584 5.222273 2.445467 3.087950 0.000000 7.423354 6.236610 4.990735 3.420941 8.682794 3.968859 5.866092 4.639749 5.296418 2.181376 3.395522 6.202634 1.106373 2.166823 6.076199 4.554475 2.710912 7.509009 4.842153 4.086068 8.077923 6.800491 6.126429 4.483346 6.773153 5.048187 4.675773 5.229423 5.995010 2.558371 2.480576 1.782989 0.000000 3.831910 7.684739 8.086202 2.756257 3.642267 3.493926 2.190403 2.774616 3.049419 3.870984 4.432729 2.828412 4.362018 4.788869 1.103984 5.473809 6.008781 2.199370 6.579248 6.800037 2.788037 8.928175 8.527972 4.349156 3.094692 3.842364 2.964204 2.564097 4.068893 3.903700 4.813492 3.880788 5.369243 0.000000 4.292487 9.189729 9.579695 3.498330 3.576372 4.537081 2.172842 2.768480 4.267018 4.428512 5.723920 3.487411 5.318476 6.040516 1.106640 6.861477 7.357738 2.181345 8.051503 8.263302 2.734329 10.345300 10.150954 5.110758 2.496709 3.707347 2.452549 4.112903 5.288670 4.095430 5.236425 4.929691 6.185334 1.776388 0.000000 4.697235 2.592753 4.624221 4.211433 8.832071 2.760615 5.317065 5.127083 2.869906 4.869514 2.195584 4.201490 4.742836 3.450525 6.124872 1.095441 3.895520 6.817600 2.141060 3.420840 7.884955 3.645702 5.119513 2.816818 6.112285 5.141733 6.134800 3.314399 2.248711 5.936915 4.873786 5.265756 5.514551 5.688416 7.017093 0.000000 8.230231 4.632614 2.609908 4.917897 9.712787 4.762051 7.285634 6.366205 5.815665 4.203350 3.446392 7.130214 2.768763 2.186677 7.449955 3.896439 1.095821 8.642973 3.424824 2.150294 9.160383 5.122821 3.691600 5.353855 8.311235 6.772728 6.705393 5.576980 6.159821 4.899943 4.435002 3.101783 2.549156 6.561849 7.844137 4.990771 0.000000 2.808626 8.395305 9.509213 4.656050 3.201486 4.768320 2.864908 4.296064 3.529436 6.048172 5.837511 2.713060 6.606969 6.636186 2.204802 6.432298 7.781635 1.106288 7.621267 8.221500 2.107101 9.729975 9.716727 5.373732 3.205943 5.023413 4.758310 3.201240 4.076555 6.239533 6.797724 6.244180 7.682634 2.559443 3.106308 6.223720 8.521802 0.000000 3.351854 9.750257 10.776246 5.091021 3.202664 5.530747 2.802410 4.245805 4.577442 6.383453 6.828343 3.340260 7.245899 7.555475 2.196274 7.604270 8.833841 1.107149 8.883399 9.433498 2.108704 10.998710 11.142365 5.950009 2.575678 4.864371 4.421952 4.508117 5.246895 6.332116 7.059311 6.927636 8.245782 3.112493 2.550892 7.409263 9.517876 1.768984 0.000000 9.065513 2.143175 2.438356 7.447818 12.449977 6.361820 9.312785 8.695072 7.012364 7.290366 4.991826 8.448563 6.448581 5.044949 9.956117 3.966856 4.118999 10.830997 2.716006 2.845292 11.681574 1.105004 2.961206 6.409886 10.192297 8.682469 9.479664 7.148740 6.581704 8.328771 7.064666 7.077108 6.549660 9.270276 10.696480 4.377027 4.638507 10.303496 11.560125 0.000000 8.064433 2.131940 3.785310 6.931057 12.196015 5.685606 8.549135 7.975322 6.300726 6.944479 4.602459 7.592010 6.470035 5.072439 9.427051 3.463478 4.607202 10.272079 2.750260 3.522906 11.300644 1.106661 4.448331 5.456240 9.300802 7.772492 8.857062 6.697055 5.740336 8.030374 6.562752 7.236907 6.710660 8.913727 10.199980 3.510127 5.379417 9.723948 10.863670 1.809440 0.000000 8.862606 2.067957 3.929163 8.093306 12.714961 6.797463 9.581918 9.203058 7.120056 8.232339 5.631112 8.483582 7.576040 6.084082 10.301464 4.321807 5.411361 10.973692 3.330646 4.069036 11.895529 1.100586 3.971143 6.751498 10.384918 9.129468 10.116715 7.328194 6.436350 9.321304 8.020732 8.168217 7.873786 9.707426 11.161642 4.289612 6.121276 10.300111 11.635007 1.813518 1.806876 0.000000 8.899553 2.420162 2.143276 7.451223 11.225333 6.473704 9.146816 8.807915 6.737967 7.503772 5.056626 8.255521 6.394912 5.006539 9.397632 4.123535 3.983816 10.064075 2.839116 2.717463 10.642086 2.949697 1.104805 6.941192 10.149044 9.115548 9.554459 6.462691 6.371674 8.465993 7.681963 6.611573 6.686172 8.542938 10.197374 4.634690 4.418865 9.460768 10.949323 2.697705 3.984040 3.209848 0.000000 9.175000 3.765463 2.131650 7.178564 10.558598 6.517457 9.013702 8.615347 6.862872 7.079424 5.089305 8.360039 5.750763 4.627550 9.012533 4.612977 3.492581 9.744663 3.512904 2.750580 10.120108 4.443705 1.106447 7.199297 10.086270 9.099739 9.197970 6.371337 6.768247 7.895499 7.442252 5.734750 5.954372 8.037533 9.697594 5.382173 3.577074 9.270278 10.722407 3.993587 5.342188 4.921865 1.809121 0.000000 10.388432 3.921067 2.067786 8.371992 12.283646 7.600978 10.331306 9.806876 8.096166 8.130576 6.092430 9.619224 6.832608 5.641703 10.507132 5.414314 4.334562 11.303958 4.065480 3.330625 11.785063 3.977465 1.100552 8.087719 11.368227 10.139428 10.423331 7.778596 7.881107 9.000133 8.281031 7.027932 6.849696 9.581864 11.191042 6.115154 4.328262 10.810111 12.233457 3.227187 4.933963 4.296238 1.813665 1.807097 0.000000 C18H22N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,22,18,15,13,21,10,17,16,9,8,14,7,11,6,12,20,19,5,4,1,3,2/CRV:6.2,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:45O1OONN1CCCCCC3C3CC3CC3C3CC3C3C2CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4s7;s6;s4;s6;s1s7s9;s10;s11s13;s7;s11;s14;s15;s2s16;s3s17s19;s5s18;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s18;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4595990 0.1149955 0.1122382 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= 16653 NPrTT= 84804 LenC2= 14078 LenP2D= 44148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.13D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1032.55181029637 -1032.66311427005 -0.111303973674 -1032.74454903368 -0.081434763631 -1032.12897120686 0.615577826813 -1032.82840417206 -0.699432965192 -1032.88168064816 -0.053276476104 -1032.88267490019 -0.000994252035 -1032.88274489679 -0.000069996594 -1032.88275895954 -0.000014062748 -1032.88282962865 -0.000070669109 -1032.88283064809 -0.000001019447 -1032.88282675386 0.000003894236 -1032.88283604203 -0.000009288169 -1032.88283641193 -0.000000369904 -1032.88283644057 -0.000000028644 -1032.88283644155 -0.000000000978 -1032.88283644158 -0.000000000028 -1032.88283644167 -0.000000000088 -1032.88283644 18 1.027771176998e+03 -6.184830338848e+03 2.235122269595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 730000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.39D+02 9.04D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.16D+02 2.98D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.67D-01 5.09D-02. 135 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.02D-04 1.40D-03. 84 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.13D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.83D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.80D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.697 -9.379 202.009 14.191 9.506 167.766 397.450 -11.421 399.070 29.136 36.677 290.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6862.600S 2017-11-19T18:16:04.000+01:00 -18.78531 -18.78516 -18.76805 -14.01242 -14.00941 -9.99943 -9.96457 -9.96418 -9.95569 -9.94851 -9.94783 -9.94410 -9.94380 -9.94355 -9.93580 -9.92957 -9.92670 -9.92331 -9.92261 -9.91564 -9.91170 -9.90978 -9.90939 -0.96741 -0.96257 -0.94758 -0.87147 -0.83548 -0.78918 -0.76183 -0.73534 -0.72011 -0.70130 -0.68241 -0.66668 -0.63679 -0.62494 -0.61095 -0.58085 -0.57390 -0.56255 -0.55481 -0.50263 -0.48787 -0.47285 -0.47069 -0.45918 -0.45436 -0.44464 -0.43640 -0.42541 -0.42290 -0.41486 -0.41053 -0.40831 -0.40079 -0.39785 -0.38755 -0.38447 -0.38127 -0.37998 -0.36924 -0.36745 -0.35869 -0.35170 -0.34784 -0.33867 -0.32830 -0.32625 -0.32524 -0.31221 -0.30719 -0.30082 -0.29869 -0.29761 -0.28664 -0.28491 -0.28351 -0.25230 -0.23326 -0.21355 -0.20895 -0.20082 -0.18579 -0.08188 -0.04645 -0.03874 -0.01149 -0.00743 0.02763 0.05204 0.05737 0.06792 0.07317 0.07833 0.08363 0.08999 0.09103 0.10224 0.10540 0.10870 0.11504 0.12116 0.12167 0.12603 0.13320 0.13518 0.14340 0.15139 0.15239 0.15443 0.16035 0.16107 0.16313 0.16704 0.17094 0.17407 0.17564 0.17716 0.18306 0.18449 0.19766 0.19942 0.20293 0.20797 0.21154 0.22241 0.22374 0.22723 0.23508 0.24122 0.24437 0.25100 0.25629 0.26117 0.27312 0.27850 0.28003 0.28496 0.29484 0.29842 0.30221 0.31251 0.31565 0.31914 0.32171 0.32758 0.33413 0.34552 0.34781 0.35009 0.35570 0.36784 0.37403 0.37848 0.38421 0.39075 0.39635 0.40402 0.40541 0.41765 0.41966 0.42638 0.43522 0.43709 0.44374 0.45050 0.45494 0.46070 0.47560 0.48050 0.48628 0.49066 0.51587 0.51847 0.53401 0.53938 0.54435 0.54982 0.56719 0.56844 0.59083 0.59956 0.60482 0.60856 0.61134 0.63579 0.63866 0.65842 0.68460 0.70903 0.72077 0.73228 0.74766 0.77218 0.78510 0.79733 0.81301 0.82864 0.83489 0.84252 0.85000 0.85653 0.86948 0.87903 0.89444 0.90643 0.91311 0.92624 0.94007 0.94187 0.95516 0.96139 0.96741 0.97430 0.98549 1.00581 1.01952 1.03002 1.04064 1.06102 1.06915 1.07757 1.08460 1.08907 1.10482 1.11256 1.12299 1.13099 1.14076 1.15485 1.15881 1.17707 1.19051 1.19351 1.21051 1.22902 1.25572 1.27351 1.30071 1.32513 1.33359 1.35396 1.41127 1.42131 1.46065 1.51319 1.61800 1.69967 1.72349 1.75694 22.31304 22.43082 22.49111 22.51014 22.52509 22.53188 22.56048 22.57931 22.59896 22.60313 22.63588 22.64607 22.65330 22.67450 22.68379 22.71471 22.72829 22.80341 31.48535 31.54874 41.54360 41.54890 41.56155 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 O O O N N 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 H -0.189309 -0.298637 -0.299761 -0.126319 -0.018780 -0.128890 -0.154438 -0.450833 -0.560354 -0.395633 0.334609 0.127850 -0.556068 0.316359 -0.428681 -0.524578 -0.556875 -0.431031 0.167117 0.197779 -0.159673 -0.530299 -0.530079 0.207364 0.242003 0.207234 0.217681 0.257169 0.249757 0.220478 0.201583 0.236540 0.217412 0.259194 0.225907 0.254586 0.260173 0.271886 0.252206 0.253535 0.221988 0.231113 0.255011 0.223471 0.230233 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 O O O N N C C C C C C C C C C C C C C C C C C -0.189309 -0.298637 -0.299761 -0.126319 -0.018780 0.078475 0.087565 -0.025918 -0.053429 0.026427 0.334609 0.127850 -0.102115 0.316359 0.056420 -0.269991 -0.296702 0.093062 0.167117 0.197779 -0.159673 0.176337 0.178635 0.00000 1.56625185e+00 7.94315160e-01 -1.43412609e+00 2.69697469e+02 -9.37872966e+00 2.02009171e+02 1.41908891e+01 9.50597483e+00 1.67765720e+02 -10.4685 -0.0008 -0.0006 -0.0005 3.8762 6.1358 18.0324 33.7224 51.2595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5619 33.4686 51.2375 53.5259 75.4050 85.3477 91.0192 103.0850 112.8569 127.2093 158.2237 166.5439 171.5474 179.8925 199.0634 208.3882 225.0317 265.9565 281.5994 289.4825 297.3313 334.5747 348.5058 367.8597 384.6171 408.8038 423.1712 429.5731 453.1849 487.1183 497.1599 501.6217 523.5814 537.7219 619.5187 629.7207 667.9692 691.9270 709.6245 719.1846 740.3346 743.9008 751.7531 787.9685 851.2284 878.4024 891.3930 892.6316 911.9082 921.1718 941.1032 947.3392 956.5240 978.4282 1003.7919 1025.8419 1030.0779 1048.5872 1060.3609 1079.1412 1089.9108 1114.2191 1117.8473 1119.6957 1135.7403 1149.9418 1154.1967 1156.0942 1172.2175 1175.5045 1190.3673 1209.3692 1228.9975 1233.8063 1243.5834 1256.0248 1267.9678 1271.6874 1275.9823 1282.3959 1297.8758 1307.2815 1314.4398 1326.4532 1330.8052 1337.0207 1358.0866 1370.6390 1386.9920 1397.3026 1426.1693 1429.9870 1445.2088 1446.2597 1446.6419 1458.4064 1460.4638 1465.4477 1478.3695 1482.3313 1482.5634 1489.0373 1490.6591 1569.6628 1618.9373 1620.2095 2198.0459 2792.6066 2848.3417 2871.1603 2971.7333 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