Gaussian 09 GINC-KIMIK2026 CBGUSER 000267628 EM64L-G09RevD.01 2-Mar-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 357.2710031999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,24,25,17,18,22,23,19,20,26,15,8,21,16,14,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46SFOO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s3;s8;s8;s9;s10;s11s12;s3s4s7;s7;s1;s15;s15;s16s17;s16s18;s1;s21;s21;s22;s23;s2s24s25;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31204.inp" -scrdir="/scratch/" chk=000267628.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 000267628 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 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 5 6 16 21 26 8 14 14 14 15 38 9 10 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 17 18 19 20 19 39 20 40 41 42 22 23 24 43 25 44 26 45 26 46 1.4568 1.4551 1.7301 1.7424 1.332 1.4898 1.3729 1.2104 1.4099 1.4215 1.0267 1.5281 1.5291 1.1103 1.5336 1.1078 1.1086 1.534 1.1061 1.109 1.5351 1.1068 1.1077 1.5351 1.1076 1.1068 1.1063 1.1074 1.4141 1.4078 1.3993 1.3995 1.3921 1.087 1.3923 1.0961 1.0974 1.0967 1.3983 1.3984 1.3972 1.0968 1.3972 1.097 1.3989 1.0889 1.3988 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 16 8 14 14 15 3 3 3 9 9 10 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 3 3 4 7 7 17 1 1 19 15 15 19 15 15 20 16 16 17 16 16 18 1 1 22 21 21 24 21 21 25 22 22 26 23 23 26 2 2 24 1 1 1 1 1 1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 16 21 16 21 21 14 15 38 38 9 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 4 7 7 17 18 18 19 20 20 19 39 39 20 40 40 17 41 41 18 42 42 22 23 23 24 43 43 25 44 44 26 45 45 26 46 46 24 25 25 120.3031 107.9462 107.5233 108.4585 107.4898 103.9388 116.8722 125.0123 117.0126 117.9734 107.7195 101.8219 107.3956 113.6696 112.3414 113.0081 109.9807 109.903 110.0343 110.3855 110.5176 105.9495 109.8223 110.3451 109.6665 110.8143 110.4596 105.6604 111.4069 109.6055 109.8531 109.9943 109.962 105.869 111.4339 109.9072 109.55 109.8869 109.9728 105.9418 111.4237 109.8821 109.7438 109.8725 109.7624 106.0121 124.8226 106.7529 128.4228 117.1778 122.2732 120.5486 119.9206 120.297 119.7573 119.0665 121.0268 119.9044 119.1605 120.5629 120.2748 120.7026 119.8631 119.431 120.74 120.021 119.2356 119.6969 119.7073 120.5751 120.3967 120.0856 119.513 120.3909 120.0973 119.5071 117.6278 120.9632 121.4065 117.6328 120.948 121.4171 118.3144 118.3307 123.3546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 5 5 6 6 21 21 5 5 6 6 16 16 14 14 14 8 8 15 15 38 38 14 14 38 38 3 3 3 10 10 10 27 27 27 3 3 3 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 7 7 18 18 7 7 17 17 1 1 20 20 1 1 19 19 15 15 39 39 15 15 40 40 1 1 23 23 1 1 22 22 21 21 43 43 21 21 44 44 22 22 45 45 23 23 46 46 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 16 16 16 21 21 21 21 21 21 8 8 8 14 14 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 19 20 19 20 19 20 22 23 22 23 22 23 9 10 27 4 7 3 4 3 4 17 18 17 18 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 19 39 19 39 20 40 20 40 17 41 17 41 18 42 18 42 16 41 16 41 16 42 16 42 24 43 24 43 25 44 25 44 26 45 26 45 26 46 26 46 2 25 2 25 2 24 2 24 19.0277 -159.1461 150.8833 -27.2905 -94.9562 86.8699 -23.9039 154.4545 -154.7681 23.5902 90.382 -91.2597 80.0772 -160.0902 -41.1401 1.4537 -178.9897 179.7024 -0.7622 0.2004 179.7358 179.2468 -0.9788 -1.2556 178.5188 167.3666 45.6427 -70.6586 55.3495 -66.3745 177.3242 -74.5574 163.7186 47.4173 -170.943 66.6104 -49.3821 -55.3952 -177.8419 66.1657 74.1766 -48.2701 -164.2625 -54.4518 -176.4239 67.6495 66.9843 -54.9878 -170.9144 -176.139 61.8889 -54.0376 54.6362 -67.4254 176.5611 176.8043 54.7427 -61.2708 -66.4487 171.4897 55.4762 55.7756 177.7946 -66.0094 177.5224 -60.4586 55.7374 -66.2628 55.7562 171.9523 -55.925 -177.9496 65.8491 66.1483 -55.8763 -172.0776 -177.605 60.3704 -55.8309 -179.8369 0.7065 0.3846 -179.072 179.9581 -0.5261 -0.2749 179.2408 -179.8931 -0.5528 -1.7094 177.631 180.0 0.6763 1.8232 -177.5005 0.6123 -178.7308 -179.9249 0.732 -0.8334 178.4955 179.6494 -1.0217 -179.9789 0.8142 1.6773 -177.5296 179.9718 -0.817 -1.6845 177.5267 -0.6564 179.8988 178.555 -0.8898 0.6704 -179.8528 -178.5454 0.9314 179.8202 -0.3611 -0.7377 179.0811 -179.8272 0.3541 0.6986 -179.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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= 20100 NPrTT= 102080 LenC2= 14590 LenP2D= 44367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.20D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00517 0.00549 0.00614 0.01103 0.01173 0.01391 0.01482 0.01568 0.01751 0.01780 0.01824 0.01918 0.01923 0.01972 0.02021 0.02045 0.02087 0.02105 0.02107 0.02113 0.02113 0.02118 0.02119 0.02120 0.02120 0.02132 0.02143 0.02149 0.02171 0.03745 0.03981 0.04036 0.04721 0.04766 0.04813 0.04887 0.05507 0.05557 0.05964 0.06041 0.06930 0.07351 0.07864 0.07941 0.08066 0.08098 0.08170 0.08448 0.08740 0.10156 0.10585 0.11963 0.12032 0.13302 0.13450 0.14153 0.15935 0.15961 0.15991 0.15994 0.15999 0.15999 0.16000 0.16009 0.16034 0.16188 0.17355 0.19228 0.21408 0.21786 0.21998 0.22003 0.22988 0.23071 0.23247 0.24010 0.24940 0.24956 0.24998 0.24999 0.25085 0.25930 0.27037 0.27624 0.27810 0.27942 0.29255 0.29400 0.29737 0.31878 0.32631 0.32731 0.32744 0.32838 0.32850 0.32866 0.32902 0.32940 0.32952 0.32988 0.33020 0.33582 0.33966 0.34015 0.34039 0.34047 0.34849 0.34932 0.35099 0.35412 0.35841 0.40746 0.41586 0.41743 0.42053 0.42377 0.43322 0.44150 0.44630 0.44818 0.45839 0.45847 0.45954 0.46045 0.46608 0.47979 0.50956 0.52850 0.57986 0.93291 0.96668 RFO step: Lambda=-5.73391533D-08. 1 2 3 0.00151655 0.00000117 0.00000000 0.00000070 0.00000008 0.00000008 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 A83 A84 A85 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 D123 D124 D125 D126 D127 3.09765 3.09499 3.56582 3.58446 2.65574 2.84188 2.64396 2.37344 2.63404 2.67183 1.93245 2.90760 2.89803 2.09315 2.92926 2.09415 2.08815 2.92979 2.08928 2.09352 2.92432 2.09023 2.09646 2.92583 2.09677 2.09054 2.09151 2.09682 2.69148 2.69058 2.65406 2.65241 2.65829 2.07215 2.66306 2.06253 2.06883 2.06935 2.65418 2.65440 2.66905 2.06874 2.66908 2.06865 2.66019 2.06605 2.66003 2.06604 2.16054 1.86189 1.85274 1.86888 1.85244 1.84609 2.02910 2.23086 1.99833 2.05399 1.91786 1.85524 1.87135 1.96205 1.91534 1.93896 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0.00002 0.00006 0.00024 0.00006 0.00004 -0.00013 0.00009 -0.00003 0.00007 -0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00008 0.00005 -0.00011 0.00001 -0.00005 -0.00006 0.00013 0.00012 0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.09768 3.09504 3.56581 3.58450 2.65580 2.84192 2.64399 2.37348 2.63397 2.67178 1.93246 2.90757 2.89804 2.09310 2.92926 2.09414 2.08817 2.92982 2.08928 2.09351 2.92431 2.09023 2.09645 2.92585 2.09676 2.09055 2.09151 2.09679 2.69148 2.69056 2.65406 2.65240 2.65829 2.07215 2.66305 2.06255 2.06883 2.06935 2.65416 2.65439 2.66907 2.06874 2.66909 2.06865 2.66017 2.06604 2.66002 2.06603 2.16053 1.86193 1.85274 1.86889 1.85245 1.84603 2.02916 2.23073 1.99838 2.05407 1.91760 1.85531 1.87137 1.96205 1.91539 1.93907 1.91929 1.89749 1.91743 1.91574 1.92962 1.88365 1.91955 1.91822 1.90039 1.93461 1.91445 1.87583 1.94259 1.91184 1.90744 1.92903 1.90867 1.86244 1.94508 1.90965 1.91105 1.90655 1.92757 1.86202 1.94090 1.92192 1.90674 1.92052 1.90711 1.86498 2.18797 1.87656 2.21862 2.04649 2.14122 2.09540 2.06306 2.07180 2.14703 2.10286 2.09344 2.08686 2.08538 2.08688 2.11091 2.05960 2.10073 2.12245 2.07554 2.09915 2.10813 2.06040 2.06087 2.16034 2.06250 2.09828 2.12199 2.06221 2.09923 2.12131 2.06179 2.12504 2.09632 2.06206 2.12460 2.09649 2.06308 2.06305 2.15699 0.33345 -2.75510 2.67884 -0.40971 -1.63410 1.56053 -0.37525 2.70833 -2.70280 0.38077 1.59871 -1.60090 1.46008 -2.69587 -0.62061 0.03239 -3.11793 -3.13482 -0.00216 0.00161 3.13427 3.12530 -0.02955 -0.01099 3.11735 3.06104 0.96322 -1.09451 0.99875 -1.09908 3.12638 -1.16863 3.01673 0.95900 -3.09504 1.05359 -0.99684 -0.99634 -3.13090 1.10186 1.15786 -0.97669 -3.02712 -0.96902 -3.10754 1.14094 1.11772 -1.02080 -3.05551 -3.08938 1.05528 -0.97943 0.96665 -1.14372 3.10446 3.09147 0.98111 -1.05390 -1.12302 3.04980 1.01479 0.96197 3.09553 -1.14449 3.09056 -1.05906 0.98410 -1.14726 0.98630 3.02946 -0.96080 -3.09517 1.14544 1.15138 -0.98299 -3.02557 -3.08908 1.05973 -0.98284 -3.13793 0.01107 0.01656 -3.11763 3.14136 -0.00594 -0.01385 3.12203 -3.11792 -0.00629 -0.03182 3.07982 3.12046 0.00743 0.03462 -3.07841 0.00564 -3.10560 3.13985 0.02861 -0.01086 3.10202 3.13652 -0.03379 3.11105 -0.00012 0.03104 -3.08013 -3.11132 -0.00085 -0.03134 3.07914 -0.00790 -3.14011 3.10284 -0.02938 0.00847 3.14071 -3.10159 0.03065 3.13989 -0.01392 -0.01092 3.11845 -3.14018 0.01363 0.01061 -3.11877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.005399 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153826e-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 1 1 1 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 5 6 16 21 26 8 14 14 14 15 38 9 10 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 17 18 19 20 19 39 20 40 41 42 22 23 24 43 25 44 26 45 26 46 1.6392 1.6378 1.8869 1.8968 1.4054 1.5039 1.3991 1.256 1.3939 1.4139 1.0226 1.5386 1.5336 1.1076 1.5501 1.1082 1.105 1.5504 1.1056 1.1078 1.5475 1.1061 1.1094 1.5483 1.1096 1.1063 1.1068 1.1096 1.4243 1.4238 1.4045 1.4036 1.4067 1.0965 1.4092 1.0914 1.0948 1.0951 1.4045 1.4046 1.4124 1.0947 1.4124 1.0947 1.4077 1.0933 1.4076 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 16 8 14 14 15 3 3 3 9 9 10 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 3 3 4 7 7 17 1 1 19 15 15 19 15 15 20 16 16 17 16 16 18 1 1 22 21 21 24 21 21 25 22 22 26 23 23 26 2 2 24 1 1 1 1 1 1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 16 21 16 21 21 14 15 38 38 9 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 4 7 7 17 18 18 19 20 20 19 39 39 20 40 40 17 41 41 18 42 42 22 23 23 24 43 43 25 44 44 26 45 45 26 46 46 24 25 25 123.79 106.6787 106.1541 107.0792 106.1369 105.7732 116.2588 127.8186 114.4961 117.6847 109.8852 106.2975 107.2206 112.4171 109.7407 111.0941 109.9667 108.7184 109.8602 109.7634 110.5588 107.9274 109.981 109.9044 108.8844 110.8444 109.6917 107.4791 111.305 109.5402 109.2861 110.5248 109.3585 106.71 111.4456 109.4139 109.4942 109.2379 110.441 106.6869 111.2061 110.1186 109.2472 110.038 109.2691 106.8555 125.3611 107.5173 127.1196 117.2509 122.6884 120.0565 118.2046 118.7064 123.0148 120.4856 119.9456 119.5675 119.4835 119.5704 120.9453 118.0066 120.3615 121.6091 118.9205 120.2728 120.7861 118.0531 118.0798 123.7767 118.1732 120.223 121.5801 118.1563 120.2766 121.5423 118.134 121.7549 120.109 118.1493 121.7296 120.1189 118.2074 118.206 123.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 5 5 6 6 21 21 5 5 6 6 16 16 14 14 14 8 8 15 15 38 38 14 14 38 38 3 3 3 10 10 10 27 27 27 3 3 3 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 7 7 18 18 7 7 17 17 1 1 20 20 1 1 19 19 15 15 39 39 15 15 40 40 1 1 23 23 1 1 22 22 21 21 43 43 21 21 44 44 22 22 45 45 23 23 46 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 16 16 16 21 21 21 21 21 21 8 8 8 14 14 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 19 20 19 20 19 20 22 23 22 23 22 23 9 10 27 4 7 3 4 3 4 17 18 17 18 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 19 39 19 39 20 40 20 40 17 41 17 41 18 42 18 42 16 41 16 41 16 42 16 42 24 43 24 43 25 44 25 44 26 45 26 45 26 46 26 46 2 25 2 25 2 24 2 19.0953 -157.8666 153.4753 -23.4866 -93.6375 89.4006 -21.5075 155.1674 -154.8666 21.8084 91.591 -91.7341 83.7563 -154.3561 -35.4624 1.8499 -178.6352 -179.6114 -0.1075 0.0909 179.5948 179.0678 -1.6811 -0.6262 178.6249 175.3893 55.1934 -62.7076 57.2237 -62.9721 179.1269 -66.9472 172.857 54.956 -177.3528 60.3488 -57.1334 -57.0909 -179.3893 63.1286 66.3273 -55.9711 -173.4532 -55.5147 -178.0445 65.3767 64.0462 -58.4836 -175.0624 -177.0013 60.4688 -56.11 55.3885 -65.5274 177.8747 177.1287 56.2128 -60.3852 -64.341 174.743 58.1451 55.1106 177.3557 -65.5802 177.0713 -60.6836 56.3805 -65.7383 56.5068 173.5709 -55.0476 -177.3394 65.6303 65.9712 -56.3206 -173.3509 -176.9878 60.7204 -56.3099 -179.7808 0.6415 0.9474 -178.6303 179.9732 -0.3439 -0.796 178.8869 -178.6489 -0.3583 -1.8269 176.4637 178.7907 0.4271 1.9838 -176.3798 0.3274 -177.9407 179.9067 1.6386 -0.6192 177.7358 179.7024 -1.9426 178.2474 -0.0082 1.7771 -176.4785 -178.2635 -0.0476 -1.7941 176.4219 -0.4515 -179.9146 177.7791 -1.684 0.4849 179.9489 -177.7073 1.7567 179.902 -0.7978 -0.6258 178.6745 -179.9191 0.7806 0.6079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.2710031999997 AuxInfo=1/0/N:13,11,12,9,10,24,25,17,18,22,23,19,20,26,15,8,21,16,14,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46SFOO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s3;s8;s8;s9;s10;s11s12;s3s4s7;s7;s1;s15;s15;s16s17;s16s18;s1;s21;s21;s22;s23;s2s24s25;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.827986 0.000000 8.106914 11.055615 0.000000 6.882573 9.879618 2.290779 0.000000 1.456810 6.417794 8.748651 7.820108 0.000000 1.455066 6.416419 8.598207 7.080620 2.525601 0.000000 5.944271 9.292225 2.233482 2.360877 6.526178 6.563491 0.000000 9.322074 12.075168 1.489786 2.758065 10.065265 9.678880 3.632050 0.000000 9.687427 12.999683 2.437305 3.208572 10.409319 9.883500 4.268780 1.528136 0.000000 10.409484 12.871173 2.343269 4.162623 11.051028 10.904179 4.527193 1.529073 2.559179 0.000000 11.150146 14.284933 3.789538 4.497565 11.913515 11.281905 5.765494 2.507703 1.533563 2.975053 0.000000 11.776858 14.167726 3.729411 5.213695 12.472934 12.177598 5.957127 2.506389 2.972794 1.533990 2.536655 0.000000 12.087389 14.984678 4.197904 5.476102 12.770311 12.361329 6.373974 2.926103 2.535118 2.535898 1.535095 1.535119 0.000000 6.885293 9.987546 1.372899 1.210374 7.639541 7.297753 1.409870 2.439937 3.104376 3.613883 4.544048 4.902126 5.271907 0.000000 4.523859 8.210962 3.607732 2.985539 5.159349 5.171057 1.421542 4.921430 5.444739 5.915411 6.948283 7.319137 7.693491 2.511639 0.000000 1.730069 6.468982 6.381989 5.274486 2.582366 2.589293 4.214388 7.621714 8.029434 8.686603 9.508930 10.064584 10.394200 5.181891 2.793814 0.000000 4.013707 7.880205 4.626473 4.378599 4.293221 4.971359 2.420118 6.051234 6.594832 6.856579 8.117704 8.329633 8.744854 3.754273 1.414142 2.425945 0.000000 4.017799 7.757311 4.311165 2.867154 4.985969 4.335505 2.477890 5.373601 5.770001 6.582764 7.198751 7.858658 8.150735 2.982454 1.407823 2.426763 2.450622 0.000000 2.714086 7.026851 5.929260 5.336816 2.913815 3.826937 3.696411 7.307768 7.792289 8.192577 9.313535 9.647694 10.034590 4.925227 2.418796 1.399303 1.392105 2.806029 0.000000 2.719344 6.892033 5.689566 4.202559 3.851523 2.965183 3.733786 6.764235 7.115989 7.967756 8.534055 9.249220 9.527432 4.372638 2.414666 1.399534 2.805002 1.392296 2.420894 0.000000 1.742362 4.085627 8.686307 7.431934 2.585856 2.583971 6.590438 9.866265 10.447172 10.877259 11.873804 12.249724 12.742512 7.476627 5.230658 2.735181 4.766520 4.708184 3.576956 3.500346 0.000000 2.721231 3.603522 9.162672 8.185161 2.928875 3.834289 7.052656 10.419841 11.124892 11.281309 12.573730 12.710330 13.313836 8.066999 5.772785 3.529175 5.058548 5.544554 3.900986 4.507288 1.398309 0.000000 2.721457 3.603640 9.031067 7.516293 3.835350 2.926425 7.091965 10.068110 10.659571 11.149721 12.006306 12.438529 12.943501 7.763044 5.788651 3.538222 5.629238 4.996894 4.601703 3.813694 1.398411 2.429018 0.000000 4.025262 2.344928 9.906231 8.929558 4.307984 4.976410 7.911488 11.106592 11.935666 11.900933 13.338509 13.306738 14.025997 8.847643 6.724110 4.734561 6.099838 6.478816 5.088315 5.532960 2.425792 1.397184 2.816810 0.000000 4.025386 2.345075 9.782794 8.311839 4.977493 4.305985 7.946906 10.772512 11.496936 11.774384 12.797318 13.043582 13.669883 8.567380 6.737805 4.741320 6.587167 6.010017 5.650728 4.976051 2.425805 2.816737 1.397177 2.462764 0.000000 4.495984 1.332020 10.169506 8.956173 5.124865 5.123340 8.292648 11.245682 12.080318 12.112129 13.415215 13.442358 14.169034 9.048711 7.124104 5.196068 6.755986 6.645920 5.815069 5.689800 2.753635 2.391995 2.391999 1.398868 1.398808 0.000000 9.242122 11.617211 2.107419 2.483946 10.116827 9.532838 3.901387 1.110281 2.204043 2.213124 2.909517 2.913598 3.478517 2.575402 5.033599 7.588692 6.271564 5.254676 7.436002 6.611952 9.646715 10.248026 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6.968927 7.707311 7.752489 6.449474 6.564386 6.557622 6.624039 6.605171 8.854053 8.630175 8.666631 8.904627 9.909616 8.778723 2.331467 0.000000 5.023097 8.810851 4.142352 2.209378 6.203141 5.098778 2.736609 4.960550 5.387857 6.308251 6.626635 7.395891 7.705804 2.744259 2.179953 3.421132 3.452613 1.091444 3.942487 2.181520 5.787566 6.729676 5.877315 7.637294 6.896724 7.671814 4.638948 5.869060 4.686064 6.344603 6.743940 7.166013 6.469246 7.294735 8.353796 8.587569 8.137235 3.747593 4.356637 0.000000 2.938780 7.330868 6.816728 6.464389 2.595177 4.393135 4.610394 8.259655 8.832170 9.119830 10.354169 10.601131 11.082701 5.924847 3.459701 2.173803 2.188992 3.945103 1.094777 3.450994 3.847144 3.864065 5.068050 5.118432 6.079821 6.058441 8.435891 8.747251 8.430549 8.934399 9.044478 10.876155 10.591858 10.849396 11.275309 12.148180 11.114667 4.681145 2.521822 5.036346 0.000000 2.948572 7.213042 6.523737 4.740161 4.422986 2.656760 4.665388 7.470677 7.850381 8.777995 9.102509 9.915297 10.224285 5.141257 3.447122 2.172300 3.924959 2.182841 3.450732 1.095055 3.780743 4.997839 3.773959 5.987424 5.009758 5.949907 7.156356 8.240412 7.078159 8.735345 9.149478 9.558757 8.929129 9.798260 10.852891 11.104379 10.620236 5.520170 5.021207 2.531166 4.339485 0.000000 2.939229 4.601548 9.461411 8.738695 2.602752 4.394229 7.280059 10.822905 11.580295 11.656921 13.030807 13.099946 13.760803 8.446955 6.027080 3.801446 5.061092 6.006957 3.828447 5.006320 2.172345 1.094730 3.457041 2.193801 3.946963 3.426994 10.766221 11.669049 11.141893 11.276546 11.746469 13.643823 13.087906 13.164865 13.756952 14.781209 13.935113 7.489224 5.498815 6.979084 3.282768 5.391774 0.000000 2.940968 4.601086 9.269440 7.570541 4.398821 2.606478 7.329453 10.251224 10.846303 11.418308 12.058846 12.577711 13.087708 7.933634 6.032569 3.806090 6.028485 5.041028 5.042130 3.797649 2.172983 3.457344 1.094682 3.947202 2.193378 3.426775 9.823988 11.281737 10.144990 11.161263 11.845791 12.604683 11.788759 12.348147 13.443822 13.945481 13.545048 8.054017 7.015470 5.468204 5.442758 3.205733 4.340085 0.000000 5.036046 2.636749 10.903261 10.140698 5.077017 6.189997 8.896133 12.171223 13.134072 12.875421 14.494909 14.262154 15.118588 9.929672 7.762208 5.826873 6.977642 7.662988 5.959598 6.745275 3.424423 2.194440 3.946346 1.093308 3.459244 2.172811 11.970520 13.344051 12.770273 12.315466 13.082408 15.226084 14.435229 14.195219 14.846733 16.088749 15.396418 9.118326 7.376676 8.491306 5.577808 6.976065 2.561241 5.039966 0.000000 5.036274 2.636808 10.735047 9.150916 6.192677 5.078364 8.934733 11.663585 12.489483 12.657659 13.625437 13.781770 14.506342 9.494714 7.764692 5.828544 7.706782 6.929754 6.802048 5.902141 3.424221 3.946057 2.194184 3.459325 1.093302 2.172837 11.128344 13.004622 11.908189 12.207899 13.169659 14.300044 13.266211 13.438896 14.554876 15.322150 15.042115 9.585934 8.565905 7.298113 7.067468 5.463349 5.039745 2.560214 4.341578 0.000000 0.4240793 0.0540049 0.0514267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 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 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= 20100 NPrTT= 102080 LenC2= 14235 LenP2D= 43187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.06D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1587.06013228735 -1586.99647700012 0.063655287231 -1587.60461937945 -0.608142379331 -1587.61284759763 -0.008228218183 -1587.75678216624 -0.143934568609 -1587.80482623560 -0.048044069361 -1587.80656893816 -0.001742702563 -1587.80703308775 -0.000464149589 -1587.80711883161 -0.000085743862 -1587.80712068733 -0.000001855719 -1587.80695779761 0.000162889723 -1587.80696273675 -0.000004939143 -1587.80696081111 0.000001925647 -1587.80696306770 -0.000002256594 -1587.80696312411 -0.000000056412 -1587.80696312498 -0.000000000862 -1587.80696312501 -0.000000000031 -1587.80696312500 0.000000000009 -1587.80696312507 -0.000000000075 -1587.80696313 19 1.583276627342e+03 -8.449794933336e+03 2.916346007238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. -2.48555866e+00 1.71298812e+00 9.12373971e-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 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038508651 0.088971997 0.007997457 0.026946743 0.051476919 -0.003501674 -0.002133848 0.002259693 0.012096136 0.011509672 0.002343148 -0.065712880 0.059069864 -0.081781255 0.149411246 0.014080185 -0.079866616 -0.163139828 0.006573863 -0.001583482 -0.008816019 0.005962964 -0.001250603 0.012310472 0.002595820 -0.005044870 -0.007530611 -0.003182885 0.005163897 0.000115590 -0.005089996 -0.006144001 -0.006180089 -0.006864048 0.006558585 0.004251577 -0.007870321 -0.000115264 -0.001590274 0.003501415 -0.005468389 0.065433009 -0.019072794 0.005069397 0.010315949 -0.057058334 0.013881484 0.008027207 -0.000841928 -0.000270865 -0.004423284 -0.005764912 0.001257785 -0.011404080 0.010354629 -0.002222438 0.014795772 0.007354483 -0.000568271 -0.011899338 0.025396607 0.049303905 -0.003225709 -0.001656244 -0.005966217 0.014819213 -0.006053092 -0.005779213 -0.013946921 -0.000086320 -0.001933977 0.001808035 -0.000521006 -0.001779968 -0.001787866 -0.017065994 -0.031923449 0.002193353 -0.004156390 -0.001837739 0.000246360 -0.001322386 0.003183566 0.002596520 -0.000763825 0.002142313 0.000708574 0.001247153 0.000119318 -0.001789865 -0.000163368 -0.002314669 -0.003277634 0.000269669 -0.000240105 -0.000251121 0.000215774 0.001775032 0.000004535 0.000481943 -0.000182041 -0.001735969 -0.000167254 0.000371099 0.000092344 -0.000615529 0.000275179 -0.000477546 0.001363497 -0.000847023 0.001337821 -0.001088125 0.000828398 -0.005741095 -0.002959223 0.000420535 0.004936714 0.001697294 -0.000588572 0.004074464 0.000636426 -0.000569878 -0.001815122 0.000670747 -0.000801562 0.000853479 -0.000412528 -0.001163275 -0.001504188 0.000148104 -0.001141473 0.001650081 0.001833937 0.003009014 0.000904590 0.001508213 0.002973950 -0.001229384 0.163139828 0.026656134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1587.88883728322 -1587.88885936633 -0.000022083101 -1587.88885722554 0.000002140788 -1587.88885956486 -0.000002339320 -1587.88885961491 -0.000000050054 -1587.88885962877 -0.000000013863 -1587.88885963066 -0.000000001882 -1587.88885963076 -0.000000000104 -1587.88885963074 0.000000000017 -1587.88885963 9 1.581092658856e+03 -8.307869803142e+03 2.847001536844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.292237 -24.291681 -18.812391 -18.767179 -18.758505 -18.758413 -14.065830 -10.066542 -10.015534 -9.985690 -9.966349 -9.964314 -9.957379 -9.948530 -9.948346 -9.944055 -9.943850 -9.941162 -9.938380 -9.937842 -9.926996 -9.905457 -9.904468 -9.902600 -9.902013 -9.900193 -7.884161 -5.904011 -5.902070 -5.901291 -1.121282 -1.024301 -0.963349 -0.943682 -0.893068 -0.872871 -0.820354 -0.806507 -0.766025 -0.730429 -0.719280 -0.714762 -0.708666 -0.684034 -0.681189 -0.648313 -0.607169 -0.595666 -0.591208 -0.569123 -0.561025 -0.551319 -0.537310 -0.516236 -0.511279 -0.509716 -0.490868 -0.478427 -0.462422 -0.448271 -0.439486 -0.434494 -0.429846 -0.429285 -0.420365 -0.416442 -0.411839 -0.410624 -0.404364 -0.400324 -0.397501 -0.389044 -0.385346 -0.377052 -0.372384 -0.363214 -0.362506 -0.354545 -0.346468 -0.344792 -0.339833 -0.335678 -0.326859 -0.311951 -0.309201 -0.302288 -0.290161 -0.284707 -0.281359 -0.264918 -0.258020 -0.255747 -0.253893 -0.248852 -0.244574 -0.235856 -0.235191 -0.232593 -0.219229 -0.087715 -0.076138 -0.068392 -0.064714 -0.063882 -0.022837 -0.000465 0.007215 0.009925 0.033238 0.036325 0.050907 0.069866 0.079328 0.083771 0.090109 0.094855 0.102368 0.103484 0.107892 0.111136 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74101 1.22740 0.97768 1.00506 1.12145 0.65757 1.79792 1.79729 1.79659 0.20931 0.20937 0.20769 0.71011 0.70028 0.70996 0.49684 0.49556 0.26902 1.13099 0.86132 1.02675 0.91666 1.31529 1.17153 1.42871 0.46260 0.38413 0.49763 1.13237 0.85932 0.94503 0.91273 0.98534 1.26294 1.17313 0.19966 0.46660 0.38970 1.13252 0.85919 0.97323 0.85651 1.28164 1.07763 1.02609 0.43169 0.40721 0.22006 1.13286 0.85892 0.97826 1.01465 1.21259 1.14694 0.90268 0.48397 0.46097 0.34576 1.13286 0.85891 0.97865 1.01537 1.24854 1.16865 0.84414 0.50247 0.47189 0.31118 1.15908 0.83118 0.82001 0.74238 0.97594 1.17164 0.99013 0.13911 0.45584 0.18408 1.17451 0.81400 0.74796 0.55607 0.73435 0.91492 0.87621 -0.02348 0.07385 0.07583 1.17428 0.81421 0.72470 0.62562 0.88319 0.87073 0.91481 0.11337 0.12721 0.18277 1.17427 0.81420 0.72361 0.63536 0.87113 0.91032 0.88705 0.09082 0.19160 0.14642 1.17430 0.81426 0.72242 0.63249 0.85679 0.90938 0.88818 0.08442 0.16713 0.15094 1.17430 0.81427 0.72284 0.62649 0.86525 0.88410 0.90409 0.10834 0.12999 0.16779 1.17430 0.81429 0.72292 0.62756 0.89018 0.86772 0.89589 0.14225 0.09717 0.15640 1.17450 0.81428 0.80043 0.14236 0.82453 0.78801 0.85936 0.10555 0.15073 0.08609 1.17442 0.81410 0.76907 0.30697 0.81471 0.79427 0.95457 -0.08507 0.17955 -0.22608 1.17443 0.81390 0.74285 0.58070 0.78673 0.85014 0.93987 -0.01842 0.23851 -0.01375 1.17433 0.81410 0.74690 0.55873 0.90618 0.80260 0.91973 0.12375 0.25026 0.14118 1.17434 0.81407 0.75119 0.56070 0.92143 0.77943 0.92643 0.06570 0.22715 0.11536 1.17439 0.81405 0.75503 0.54062 0.91964 0.76030 0.93410 0.02061 0.20144 0.09800 1.17439 0.81400 0.75424 0.55912 0.90755 0.75254 0.95181 -0.03385 0.19676 0.15241 1.17445 0.81391 0.74456 0.57646 0.82898 0.80120 0.93878 0.19244 0.02596 -0.01534 1.17439 0.81408 0.75641 0.53750 0.78838 0.87702 0.94459 0.13463 0.03798 0.13374 1.17440 0.81408 0.75653 0.53892 0.79573 0.87212 0.94201 0.16859 0.02107 0.11615 1.17435 0.81415 0.75267 0.54225 0.82473 0.87964 0.92355 0.20883 0.10765 0.11675 1.17435 0.81415 0.75273 0.54287 0.81545 0.88350 0.92889 0.18817 0.11847 0.12640 1.17456 0.81399 0.78606 0.31944 0.78795 0.71787 0.97040 0.13972 0.05967 -0.10596 0.51260 0.25355 0.51116 0.28722 0.51294 0.25106 0.51337 0.27214 0.51149 0.28282 0.51429 0.27666 0.51269 0.28561 0.51296 0.28783 0.51467 0.27667 0.51459 0.27940 0.51291 0.29469 0.48907 0.17603 0.51379 0.24923 0.50412 0.18438 0.50677 0.21193 0.50719 0.21742 0.50589 0.20969 0.50578 0.20898 0.50780 0.22409 0.50770 0.22356 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 S F O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.869912 -0.195591 -0.326834 -0.265766 -0.537599 -0.532678 -0.469403 0.055785 -0.430900 -0.444789 -0.400305 -0.397461 -0.388667 0.254150 0.503494 -0.094945 -0.437755 -0.335792 -0.218182 -0.228971 -0.081399 -0.198712 -0.199589 -0.344556 -0.344992 0.336288 0.233847 0.201619 0.236000 0.214487 0.205681 0.209049 0.201701 0.199216 0.208661 0.206012 0.192396 0.334902 0.236979 0.311493 0.281308 0.275384 0.284420 0.285240 0.268116 0.268749 0.00000 -2.54191478e+00 1.63003935e+00 1.02086398e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4609 4.1431 2.5948 8.1020 -152.3846 -180.5920 -150.1718 16.5043 -1.6426 -2.5136 8.6649 -19.5426 10.8777 16.5043 -1.6426 -2.5136 -347.0736 97.8508 12.9835 -122.8699 99.9445 11.4233 16.5965 42.9299 -0.9688 0.9615 -22455.9626 -2306.8830 -1021.0122 15.5706 98.6814 -2.1886 49.0620 -111.7295 3.4002 -4707.0840 -3865.8371 -551.6968 39.7445 -19.6448 131.9483 0 -1587.8888596 4.926E-9 1.652E-5 6.4421075,-14.5294129,8.0873054,12.2705302,-1.2212117,-1.8688158 C01 [X(C19H20F1N1O4S1)] -2.5419148 1.6300393 1.020864 @ -0.000016046 -0.000003523 0.000030843 0.000017847 0.000033950 0.000009840 -0.000004343 -0.000015125 -0.000005676 0.000014606 0.000012971 -0.000037684 0.000001716 -0.000003580 -0.000006735 0.000006088 -0.000007267 -0.000029011 -0.000003430 0.000000107 -0.000023484 -0.000041615 0.000063440 -0.000031013 0.000017524 0.000005272 0.000029111 -0.000001611 -0.000016838 -0.000002483 0.000004247 0.000010723 -0.000018078 -0.000001283 0.000005978 0.000001160 0.000000326 -0.000020622 0.000004918 0.000042842 -0.000054635 0.000048633 -0.000006902 0.000016556 -0.000000431 -0.000002535 0.000005055 -0.000005589 0.000006416 -0.000010327 0.000001867 0.000001307 0.000008952 0.000011975 0.000010995 0.000009856 -0.000007679 -0.000003555 -0.000006359 -0.000002093 0.000011180 0.000033521 0.000006313 -0.000010312 -0.000022815 -0.000007252 -0.000010718 -0.000014253 0.000017501 0.000019021 0.000033484 0.000014618 0.000016623 0.000036438 -0.000004382 -0.000040726 -0.000063522 0.000012748 0.000000390 -0.000012140 0.000018821 0.000005798 -0.000001041 -0.000012240 0.000006635 -0.000007808 -0.000008019 -0.000002410 -0.000005267 0.000005644 -0.000001302 -0.000000722 -0.000002884 0.000000301 -0.000000631 -0.000009137 -0.000003971 0.000000054 0.000001837 -0.000004821 -0.000002086 0.000004406 -0.000003402 0.000000451 -0.000000333 0.000000260 -0.000001151 -0.000004325 0.000002828 0.000002473 -0.000012130 -0.000005383 -0.000003918 -0.000000467 -0.000002249 -0.000006270 -0.000004018 -0.000010699 -0.000000189 -0.000007492 -0.000006961 -0.000006054 0.000001595 0.000002983 0.000005559 -0.000000178 -0.000001901 -0.000004008 0.000002385 0.000001593 0.000007460 0.000001388 -0.000004545 -0.000005538 0.000003780 -0.000000808 0.000003390 0.000013430 357.2710031999997 AuxInfo=1/0/N:13,11,12,9,10,24,25,17,18,22,23,19,20,26,15,8,21,16,14,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46SFOO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s3;s8;s8;s9;s10;s11s12;s3s4s7;s7;s1;s15;s15;s16s17;s16s18;s1;s21;s21;s22;s23;s2s24s25;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267628 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20FNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.2710031999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,24,25,17,18,22,23,19,20,26,15,8,21,16,14,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46SFOO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s3;s8;s8;s9;s10;s11s12;s3s4s7;s7;s1;s15;s15;s16s17;s16s18;s1;s21;s21;s22;s23;s2s24s25;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24932.inp" -scrdir="/scratch/" chk=000267628-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 000267628 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 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000144 0.000046 0.063189 0.025254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2291.8868062631 308 716 308 99 99 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 0 357.2710031999997 AuxInfo=1/0/N:13,11,12,9,10,24,25,17,18,22,23,19,20,26,15,8,21,16,14,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46SFOO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s3;s8;s8;s9;s10;s11s12;s3s4s7;s7;s1;s15;s15;s16s17;s16s18;s1;s21;s21;s22;s23;s2s24s25;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.040956 0.000000 8.294513 11.637696 0.000000 7.088977 10.487788 2.359860 0.000000 1.639207 6.673669 8.967195 8.106494 0.000000 1.637797 6.672887 8.837719 7.286812 2.890599 0.000000 6.087832 9.798787 2.252646 2.373461 6.719568 6.759872 0.000000 9.531759 12.704390 1.503858 2.810375 10.314086 9.922701 3.652459 0.000000 9.994923 13.707040 2.490598 3.348996 10.743214 10.225162 4.353409 1.538638 0.000000 10.660670 13.477287 2.430604 4.217073 11.350771 11.193469 4.638272 1.533574 2.553217 0.000000 11.405793 14.919870 3.857932 4.529286 12.223926 11.545501 5.834814 2.529636 1.550096 2.988874 0.000000 11.994752 14.710753 3.819083 5.205287 12.762130 12.412774 6.050652 2.525952 2.986172 1.550380 2.554449 0.000000 12.392099 15.606686 4.320678 5.526328 13.140459 12.679479 6.520720 2.960858 2.557457 2.560492 1.547482 1.548281 0.000000 7.066875 10.560947 1.399121 1.255969 7.873992 7.514890 1.393871 2.465955 3.205533 3.686457 4.600074 4.947779 5.372038 0.000000 4.675452 8.690868 3.633282 3.020964 5.372972 5.381304 1.413869 4.955262 5.560858 6.016357 7.029587 7.395872 7.838533 2.521644 0.000000 1.886949 6.832566 6.410963 5.328251 2.832497 2.838704 4.201396 7.670497 8.177768 8.780600 9.609763 10.128823 10.543661 5.204821 2.788809 0.000000 4.144879 8.295570 4.632303 4.421180 4.461061 5.204099 2.423158 6.070804 6.688460 6.958620 8.201989 8.424181 8.907049 3.759540 1.424270 2.409732 0.000000 4.158282 8.239464 4.388672 2.932111 5.223031 4.495517 2.490098 5.460366 5.953965 6.704361 7.310615 7.934952 8.303143 3.039229 1.423792 2.422624 2.467196 0.000000 2.835165 7.375537 5.968702 5.420409 3.074419 4.079451 3.722207 7.365690 7.935510 8.316006 9.436179 9.759021 10.223845 4.969164 2.457690 1.404470 1.406706 2.851177 0.000000 2.841641 7.308991 5.778813 4.288121 4.093045 3.112204 3.760355 6.869182 7.324610 8.103355 8.670764 9.339287 9.701185 4.444669 2.447072 1.403593 2.830786 1.409232 2.467947 0.000000 1.896814 4.144684 9.014793 7.788640 2.831083 2.829689 6.875734 10.220873 10.908533 11.240980 12.268667 12.566625 13.156924 7.804845 5.524135 3.017341 5.025026 5.003107 3.814855 3.777155 0.000000 2.841910 3.696842 9.510082 8.569007 3.076468 4.076513 7.367475 10.795052 11.585566 11.676466 12.983171 13.065589 13.752551 8.417591 6.088212 3.792822 5.338767 5.854852 4.141739 4.782178 1.404532 0.000000 2.842390 3.696910 9.400788 7.908175 4.079351 3.077318 7.394629 10.470892 11.171881 11.540354 12.434714 12.768538 13.371457 8.126690 6.090555 3.794746 5.883771 5.308344 4.826380 4.097279 1.404650 2.477785 0.000000 4.159411 2.413891 10.338096 9.392936 4.463550 5.204411 8.298996 11.571861 12.477004 12.374988 13.823855 13.733189 14.529552 9.278382 7.099131 5.019632 6.429551 6.847129 5.360023 5.849620 2.416775 1.412399 2.853602 0.000000 4.159653 2.413801 10.237196 8.793129 5.206604 4.464125 8.322843 11.269346 12.093052 12.246134 13.309108 13.450179 14.168581 9.014643 7.100861 5.020884 6.889109 6.385219 5.905522 5.303412 2.416675 2.853308 1.412414 2.480971 0.000000 4.635628 1.405358 10.643898 9.459260 5.319555 5.318672 8.700221 11.761408 12.679042 12.615106 13.942937 13.886441 14.694659 9.517512 7.513946 5.487118 7.087276 7.038638 6.087725 6.026449 2.739338 2.419004 2.419140 1.407712 1.407629 0.000000 9.421645 12.278580 2.115363 2.453366 10.356424 9.717873 3.886400 1.107647 2.178433 2.191216 2.825550 2.836060 3.397334 2.556871 5.032018 7.607081 6.271579 5.291896 7.474725 6.671967 9.985051 10.626672 10.091355 11.327093 10.825467 11.387859 0.000000 10.150829 14.116454 2.682324 3.999457 10.741730 10.467292 4.450025 2.165606 1.108179 2.811584 2.189190 3.385067 2.834720 3.566848 5.693144 8.329717 6.653156 6.276878 7.937235 7.622091 11.168265 11.777103 11.558888 12.730885 12.528746 13.047250 3.083112 0.000000 9.338182 13.281954 2.759620 2.836202 10.149779 9.432528 4.126369 2.177989 1.105001 3.504373 2.197005 3.985937 3.518549 2.974323 5.142237 7.583886 6.348146 5.330057 7.488524 6.644108 10.332223 11.110030 10.549963 12.047897 11.532507 12.207206 2.481609 1.789677 0.000000 10.514223 12.878136 2.667902 4.383339 11.215722 11.144154 4.623304 2.174555 3.506359 1.105600 3.990930 2.201337 3.523913 3.805541 5.949436 8.652876 6.822630 6.674334 8.158821 8.034464 10.921051 11.270753 11.204347 11.868604 11.805122 12.095492 2.505192 3.812237 4.334105 0.000000 10.822618 13.887108 2.625904 4.767661 11.363891 11.437622 4.735901 2.163083 2.814071 1.107841 3.390786 2.188263 2.839334 4.015225 6.149502 8.936397 6.931174 7.009626 8.326711 8.391013 11.500762 11.868219 11.923720 12.627758 12.679672 12.982910 3.093016 2.617996 3.814256 1.784780 0.000000 11.867634 15.685420 4.664355 5.205780 12.652124 11.917375 6.492131 3.488750 2.184762 3.990770 1.106100 3.517086 2.195091 5.318667 7.622797 10.115360 8.774466 7.855595 9.970077 9.169739 12.855249 13.620170 13.035249 14.526158 13.978195 14.659020 3.828581 2.510703 2.534003 5.036413 4.213010 0.000000 11.406754 14.663834 4.205874 4.390298 12.353805 11.454593 6.070593 2.808725 2.183926 3.406169 1.109401 2.839794 2.182572 4.729260 7.173937 9.651814 8.445092 7.271946 9.616583 8.602867 12.172045 12.947286 12.213257 13.725717 13.034375 13.733115 2.651643 3.099989 2.503943 4.230179 4.077180 1.777605 0.000000 12.027512 14.445614 4.172919 5.119694 12.915940 12.372587 6.292585 2.809284 3.407155 2.185954 2.840220 1.109564 2.181830 5.088120 7.554445 10.197237 8.675801 7.932388 9.953023 9.311543 12.491154 13.038706 12.573553 13.634938 13.189893 13.677841 2.667775 4.075337 4.228019 2.511611 3.100394 3.851156 2.675606 0.000000 12.821543 15.345505 4.609382 6.192470 13.529646 13.323930 6.821369 3.484231 3.986955 2.184541 3.516364 1.106266 2.194850 5.827662 8.193656 10.946625 9.127050 8.830421 10.487673 10.230323 13.338496 13.754800 13.576181 14.379359 14.208023 14.568163 3.842514 4.204820 5.030953 2.537707 2.506889 4.362474 3.851343 1.777604 0.000000 13.370817 16.478197 5.376708 6.404995 14.167591 13.596887 7.567235 3.959978 3.517256 3.518948 2.190411 2.190081 1.106782 6.369615 8.862094 11.537105 9.968149 9.250111 11.269719 10.639075 14.110930 14.737051 14.263722 15.486057 15.035415 15.596235 4.216246 3.847743 4.360842 4.365125 3.850834 2.542179 2.499256 2.495764 2.540747 0.000000 12.618789 16.057901 4.509801 6.020713 13.241917 12.974719 6.675260 3.385998 2.839882 2.844110 2.181268 2.182254 1.109587 5.677978 8.026707 10.760542 8.976770 8.630235 10.323908 10.022972 13.471261 14.012546 13.791717 14.843846 14.634984 15.106776 4.086292 2.667130 3.850600 3.855895 2.673870 2.502739 3.094351 3.094026 2.502161 1.779980 0.000000 6.591273 10.226238 2.275102 3.219882 7.012771 7.422491 1.022607 3.778442 4.520764 4.483245 6.013232 5.984861 6.504309 2.042209 2.094811 4.735546 2.566626 3.389696 3.970086 4.541375 7.369773 7.698965 8.017118 8.624446 8.909675 9.151016 4.235575 4.410117 4.498541 4.433365 4.370727 6.677040 6.395989 6.372525 6.633247 7.588314 6.516122 0.000000 5.003792 8.905551 4.593552 4.926108 5.044200 6.174774 2.636964 6.091418 6.744202 6.783121 8.270181 8.301960 8.821160 4.028700 2.188636 3.407411 1.096536 3.459832 2.168757 3.927230 5.822270 5.925086 6.777410 6.968926 7.707311 7.752488 6.449473 6.564386 6.557622 6.624040 6.605172 8.854053 8.630175 8.666632 8.904628 9.909616 8.778723 2.331467 0.000000 5.023098 8.810851 4.142352 2.209377 6.203141 5.098778 2.736609 4.960550 5.387857 6.308250 6.626635 7.395891 7.705804 2.744258 2.179954 3.421132 3.452613 1.091444 3.942488 2.181520 5.787566 6.729676 5.877315 7.637294 6.896725 7.671815 4.638947 5.869060 4.686064 6.344603 6.743940 7.166013 6.469246 7.294734 8.353795 8.587568 8.137235 3.747593 4.356637 0.000000 2.938781 7.330868 6.816729 6.464389 2.595177 4.393134 4.610394 8.259655 8.832170 9.119830 10.354169 10.601131 11.082700 5.924846 3.459702 2.173804 2.188991 3.945104 1.094776 3.450994 3.847143 3.864065 5.068050 5.118432 6.079821 6.058441 8.435891 8.747251 8.430549 8.934399 9.044478 10.876156 10.591858 10.849396 11.275309 12.148180 11.114667 4.681145 2.521822 5.036347 0.000000 2.948572 7.213043 6.523738 4.740160 4.422986 2.656760 4.665388 7.470677 7.850381 8.777995 9.102510 9.915298 10.224285 5.141256 3.447123 2.172300 3.924959 2.182841 3.450732 1.095055 3.780743 4.997839 3.773959 5.987424 5.009758 5.949907 7.156356 8.240413 7.078159 8.735345 9.149479 9.558758 8.929129 9.798260 10.852891 11.104379 10.620236 5.520169 5.021207 2.531167 4.339485 0.000000 2.939229 4.601548 9.461412 8.738695 2.602752 4.394229 7.280059 10.822905 11.580296 11.656921 13.030807 13.099947 13.760803 8.446955 6.027080 3.801446 5.061092 6.006957 3.828447 5.006320 2.172344 1.094730 3.457041 2.193800 3.946962 3.426994 10.766221 11.669050 11.141894 11.276547 11.746470 13.643824 13.087907 13.164865 13.756952 14.781210 13.935113 7.489225 5.498815 6.979085 3.282768 5.391774 0.000000 2.940967 4.601086 9.269440 7.570540 4.398821 2.606478 7.329452 10.251223 10.846303 11.418308 12.058846 12.577710 13.087708 7.933633 6.032569 3.806089 6.028484 5.041027 5.042130 3.797648 2.172983 3.457344 1.094682 3.947201 2.193377 3.426775 9.823987 11.281737 10.144990 11.161263 11.845791 12.604682 11.788759 12.348146 13.443822 13.945481 13.545047 8.054016 7.015469 5.468203 5.442758 3.205732 4.340084 0.000000 5.036046 2.636749 10.903261 10.140698 5.077017 6.189997 8.896133 12.171223 13.134072 12.875420 14.494909 14.262154 15.118588 9.929671 7.762208 5.826873 6.977642 7.662987 5.959598 6.745275 3.424423 2.194440 3.946346 1.093309 3.459244 2.172811 11.970519 13.344051 12.770273 12.315466 13.082408 15.226084 14.435229 14.195219 14.846733 16.088749 15.396418 9.118326 7.376675 8.491307 5.577808 6.976065 2.561240 5.039966 0.000000 5.036273 2.636808 10.735047 9.150915 6.192677 5.078364 8.934732 11.663584 12.489483 12.657659 13.625437 13.781769 14.506341 9.494713 7.764692 5.828543 7.706781 6.929753 6.802048 5.902141 3.424221 3.946056 2.194184 3.459325 1.093302 2.172837 11.128344 13.004622 11.908188 12.207899 13.169659 14.300044 13.266211 13.438896 14.554875 15.322150 15.042115 9.585934 8.565904 7.298113 7.067468 5.463348 5.039744 2.560214 4.341579 0.000000 C19H20FNO4S 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 0 357.2710031999997 AuxInfo=1/0/N:13,11,12,9,10,24,25,17,18,22,23,19,20,26,15,8,21,16,14,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46SFOO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s3;s8;s8;s9;s10;s11s12;s3s4s7;s7;s1;s15;s15;s16s17;s16s18;s1;s21;s21;s22;s23;s2s24s25;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4240794 0.0540049 0.0514267 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= 20100 NPrTT= 102080 LenC2= 14235 LenP2D= 43187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.06D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1587.09615790020 -1586.54366495431 0.552492945895 -1587.45394200339 -0.910277049076 -1587.32243134788 0.131510655508 -1587.80654828442 -0.484116936542 -1587.84032240404 -0.033774119624 -1587.87946948536 -0.039147081312 -1587.88722882034 -0.007759334988 -1587.88852451788 -0.001295697531 -1587.88870946302 -0.000184945141 -1587.88872330632 -0.000013843298 -1587.88881987016 -0.000096563847 -1587.88882328659 -0.000003416428 -1587.88881996125 0.000003325341 -1587.88882502491 -0.000005063663 -1587.88882526275 -0.000000237839 -1587.88882528585 -0.000000023099 -1587.88882528742 -0.000000001575 -1587.88882528753 -0.000000000101 -1587.88882528747 0.000000000053 -1587.88882529 20 1.581092848581e+03 -8.307870154741e+03 2.847001674609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 590000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.35D+02 1.32D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.63D+02 3.95D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.44D+00 1.27D-01. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.37D-03 4.16D-03. 102 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 4.07D-07 6.06D-05. 13 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 6.06D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.20D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.584 -7.148 196.742 4.462 6.210 223.805 502.273 -5.082 359.795 18.210 33.961 549.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6381.400S Fri Mar 2 09:54:08 2018 -88.29224 -24.29168 -18.81239 -18.76718 -18.75850 -18.75841 -14.06583 -10.06654 -10.01553 -9.98569 -9.96635 -9.96431 -9.95737 -9.94853 -9.94835 -9.94406 -9.94385 -9.94115 -9.93837 -9.93784 -9.92699 -9.90546 -9.90447 -9.90260 -9.90202 -9.90019 -7.88416 -5.90401 -5.90207 -5.90129 -1.12128 -1.02430 -0.96335 -0.94368 -0.89307 -0.87287 -0.82036 -0.80650 -0.76602 -0.73043 -0.71928 -0.71476 -0.70866 -0.68404 -0.68119 -0.64831 -0.60717 -0.59567 -0.59121 -0.56912 -0.56103 -0.55132 -0.53731 -0.51623 -0.51128 -0.50972 -0.49087 -0.47843 -0.46242 -0.44827 -0.43948 -0.43449 -0.42985 -0.42928 -0.42037 -0.41644 -0.41184 -0.41062 -0.40436 -0.40033 -0.39750 -0.38904 -0.38535 -0.37705 -0.37238 -0.36321 -0.36251 -0.35455 -0.34648 -0.34479 -0.33983 -0.33568 -0.32686 -0.31195 -0.30920 -0.30229 -0.29016 -0.28471 -0.28136 -0.26492 -0.25802 -0.25575 -0.25389 -0.24885 -0.24457 -0.23585 -0.23519 -0.23259 -0.21923 -0.08772 -0.07614 -0.06839 -0.06471 -0.06388 -0.02284 -0.00046 0.00722 0.00993 0.03324 0.03633 0.05091 0.06987 0.07934 0.08377 0.09011 0.09485 0.10237 0.10349 0.10789 0.11114 0.11590 0.12183 0.12327 0.12759 0.13588 0.14263 0.15113 0.15369 0.15698 0.16242 0.16635 0.17482 0.17766 0.18062 0.18141 0.19107 0.19156 0.19676 0.20037 0.20112 0.20443 0.21289 0.21627 0.22435 0.23180 0.23830 0.24422 0.25191 0.25941 0.26780 0.27308 0.28059 0.28182 0.28548 0.28960 0.29108 0.30011 0.30298 0.30563 0.31097 0.31603 0.31726 0.32222 0.32364 0.32708 0.33296 0.34653 0.34696 0.35234 0.35538 0.36077 0.36561 0.36818 0.37428 0.37562 0.37811 0.38199 0.38594 0.39552 0.40093 0.40218 0.40840 0.41208 0.41552 0.41865 0.43488 0.44346 0.45107 0.45371 0.45694 0.46384 0.46854 0.47544 0.47882 0.48037 0.48809 0.50416 0.50916 0.51382 0.53984 0.55916 0.57384 0.58402 0.58677 0.58987 0.59840 0.60424 0.60516 0.62030 0.63292 0.64226 0.65995 0.68413 0.69089 0.69307 0.69756 0.71167 0.72666 0.73586 0.76765 0.77359 0.78670 0.78978 0.79796 0.80588 0.82635 0.83958 0.84889 0.85281 0.85854 0.87988 0.88371 0.88776 0.89901 0.90645 0.92188 0.92351 0.93253 0.95030 0.95646 0.95931 0.96201 0.96646 0.97993 1.01012 1.01232 1.01838 1.02389 1.03342 1.04187 1.07449 1.09131 1.10038 1.10176 1.11674 1.12945 1.14727 1.16578 1.17105 1.18095 1.18348 1.18957 1.20713 1.24741 1.28211 1.30427 1.31741 1.35657 1.38466 1.40174 1.42610 1.44321 1.44993 1.47333 1.52622 1.68660 1.76891 1.91241 5.06587 5.11600 5.17841 7.46188 22.22391 22.27430 22.37363 22.45469 22.46663 22.52875 22.53403 22.54929 22.56315 22.58880 22.59145 22.61525 22.64307 22.64979 22.65693 22.67309 22.69157 22.73200 22.75854 31.47762 41.44334 41.45064 41.52190 41.53346 52.97255 191.72072 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 S F O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.869998 -0.195581 -0.326806 -0.265760 -0.537579 -0.532713 -0.469413 0.055659 -0.430712 -0.445008 -0.400333 -0.397133 -0.388849 0.254165 0.503478 -0.094977 -0.437734 -0.335791 -0.218214 -0.228930 -0.081402 -0.198772 -0.199541 -0.344500 -0.345024 0.336261 0.233886 0.201575 0.235997 0.214528 0.205730 0.209060 0.201715 0.199135 0.208624 0.206016 0.192423 0.334911 0.236964 0.311490 0.281296 0.275347 0.284430 0.285228 0.268099 0.268761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S F O O O O N C C C C C C C C C C C C C C C C C C C 0.869998 -0.195581 -0.326806 -0.265760 -0.537579 -0.532713 -0.134502 0.289545 0.006860 -0.024750 0.010442 0.010626 0.009589 0.254165 0.503478 -0.094977 -0.200771 -0.024301 0.063082 0.046417 -0.081402 0.085658 0.085687 -0.076402 -0.076263 0.336261 0.00000 2.51849343e+00 1.56638544e+00 -1.16822752e+00 3.64583593e+02 -7.14810173e+00 1.96742430e+02 4.46244333e+00 6.21010136e+00 2.23805139e+02 -5.9396 -0.0010 0.0011 0.0011 1.3672 8.8428 13.5513 29.0417 29.8688 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 13.3913 28.7297 29.7274 36.1198 44.0315 50.0452 71.0026 81.9187 98.9462 117.1954 129.8207 144.0481 163.6029 178.1426 214.0948 221.9207 222.6280 255.6539 274.5784 305.7946 322.1951 324.0633 330.5140 343.5073 377.9782 412.2955 414.3349 415.4533 415.7032 428.3008 435.0716 449.9861 472.3085 517.3037 529.2933 541.4288 582.6112 614.2308 616.0245 647.2089 649.8878 705.3776 711.8383 713.8784 728.3301 774.3664 786.1535 789.6754 792.8142 823.0282 827.0289 836.5475 845.4115 846.7776 866.5973 887.3770 897.1984 908.2135 924.3822 924.7537 953.0445 961.3971 966.5782 986.8142 991.0165 991.7478 995.2386 1004.5001 1044.2580 1045.4930 1053.9391 1055.8488 1082.8934 1100.3752 1111.5840 1122.8920 1152.0136 1152.7456 1161.7134 1184.9512 1193.6862 1199.0731 1242.2349 1253.0238 1258.0242 1265.7059 1276.8813 1297.4391 1303.6948 1310.1536 1331.9696 1337.3013 1340.7839 1351.6026 1361.1817 1379.8686 1391.6146 1393.3839 1407.9656 1463.8770 1465.0811 1466.3084 1466.7351 1473.1913 1475.7404 1481.0879 1512.2940 1587.6951 1598.1539 1601.6437 1610.1882 1655.4925 2970.8780 2973.2315 2975.8785 2985.9865 2988.7465 3011.8801 3035.9461 3038.4527 3046.7051 3055.8300 3064.6089 3129.4704 3153.9615 3156.8937 3158.8319 3161.6806 3181.7472 3183.9434 3192.4250 3540.1631 6.8446 4.9664 5.0664 4.1157 3.9491 4.3470 6.4532 6.8593 5.9614 7.8877 5.9406 7.1808 6.0942 7.1285 2.3341 4.2347 5.4924 7.5679 7.2658 6.3340 2.1943 5.7861 6.4428 6.6933 5.6794 5.3483 3.5147 3.0348 5.9550 3.1784 4.1006 2.6388 3.4151 2.8123 2.8451 2.7860 7.7613 7.1519 7.1333 2.4132 2.0774 4.7788 5.6984 4.5960 3.4695 9.0036 2.6092 1.5127 6.0863 1.2432 4.0396 1.3868 1.6098 2.0292 1.4747 1.8077 1.6180 4.3169 2.8029 3.4195 1.3447 1.3663 1.3594 5.5459 1.3491 4.2282 4.5857 3.7527 2.3959 1.8611 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