Gaussian 09 GINC-KIMIK2026 CBGUSER 000266882 EM64L-G09RevD.01 3-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 358.3052999999997 0 1 AuxInfo=1/0/N:24,9,27,23,25,26,19,20,21,22,12,13,17,18,14,15,16,6,11,7,8,10,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;s6;s4s6;s10;s7;s7;s8;s8;;s14s16;s15s16;s12;s13;s11;s11;s19s20;s16;s21;s22;s25s26;s6;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22403.inp" -scrdir="/scratch/" chk=000266882.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 000266882 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 2 3 5 8 10 6 7 9 10 28 12 13 14 15 29 30 31 11 21 22 19 32 20 33 17 34 18 35 17 18 24 36 37 23 38 23 39 25 40 26 41 42 43 44 45 27 46 27 47 48 1.4413 1.459 1.7279 1.7212 1.2079 1.4816 1.4457 1.5289 1.5543 1.1305 1.4074 1.4038 1.3995 1.4002 1.0963 1.0998 1.0983 1.4968 1.402 1.4005 1.3964 1.0883 1.396 1.0979 1.3944 1.0958 1.3944 1.0972 1.4065 1.4062 1.4915 1.0883 1.0886 1.3987 1.0887 1.399 1.0898 1.397 1.0899 1.398 1.1005 1.0878 1.0994 1.1015 1.0992 1.3996 1.0882 1.3984 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 5 5 5 9 9 10 5 5 12 1 1 14 6 6 6 29 29 30 4 4 6 10 10 21 7 7 19 7 7 20 8 8 17 8 8 18 17 17 18 14 14 16 15 15 16 12 12 23 13 13 23 11 11 25 11 11 26 19 19 20 16 16 16 43 43 44 21 21 27 22 22 27 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 3 5 8 5 8 8 6 7 7 9 10 28 10 28 28 12 13 13 14 15 15 29 30 31 30 31 31 6 11 11 21 22 22 19 32 32 20 33 33 17 34 34 18 35 35 18 24 24 16 36 36 16 37 37 23 38 38 23 39 39 25 40 40 26 41 41 20 42 42 43 44 45 44 45 45 27 46 46 27 47 47 26 48 48 119.7574 109.849 109.3023 103.5715 109.7454 103.2634 118.7642 118.5569 119.3973 112.1902 113.8245 105.9863 107.1539 109.0568 108.5154 117.3873 122.1587 120.4495 120.1039 120.0308 119.8597 111.3212 111.9242 110.9762 107.9162 107.7534 106.7291 123.2857 122.1643 114.4884 119.1756 120.4463 120.361 119.3694 120.2073 120.4225 119.4406 119.9725 120.5866 120.2356 120.019 119.7428 120.1982 120.0234 119.7772 119.539 120.2437 120.2143 120.0686 119.8847 120.046 120.0969 119.8164 120.0862 120.3884 119.6913 119.92 120.416 119.543 120.0406 119.7495 119.939 120.3093 119.6006 120.2815 120.1121 119.9346 120.0522 120.0132 112.512 110.7108 112.6 106.9116 106.8164 106.9428 119.9926 119.9578 120.0473 120.164 119.6884 120.1472 120.1218 119.9001 119.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 5 5 1 1 1 7 7 7 1 1 6 6 5 5 5 10 10 10 28 28 28 5 5 9 9 28 28 5 5 13 13 5 5 12 12 1 1 15 15 1 1 14 14 4 4 6 6 10 10 22 22 10 10 21 21 7 7 32 32 7 7 33 33 8 8 34 34 8 8 35 35 18 18 24 24 17 17 24 24 17 17 17 18 18 18 12 12 38 38 13 13 39 39 11 11 40 40 11 11 41 41 21 21 46 46 22 22 47 47 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 7 6 7 6 7 14 15 14 15 14 15 9 10 28 9 10 28 12 13 12 13 29 30 31 29 30 31 29 30 31 4 11 4 11 4 11 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 21 22 21 22 25 40 25 40 26 41 26 41 23 38 23 38 23 39 23 39 16 36 16 36 16 37 16 37 14 36 14 36 15 37 15 37 43 44 45 43 44 45 20 42 20 42 19 42 19 42 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 48 116.0843 -43.3505 -12.9641 -172.399 -127.4187 73.1465 -156.5369 22.6002 -23.3438 155.7933 86.5794 -94.2835 165.0513 -73.0571 46.1263 -35.6893 86.2023 -154.6142 -87.2507 91.9832 113.447 -67.3191 -171.9787 67.153 -51.9656 62.3975 -58.4708 -177.5895 -54.8761 -175.7444 65.137 -44.147 138.6553 80.4905 -96.7072 -161.8814 20.9209 178.7686 -1.5524 -0.4792 179.1999 -178.8752 0.923 0.3358 -179.866 179.6354 0.2218 0.4968 -178.9168 -179.6516 -0.047 -0.5124 179.0922 -56.0056 122.4942 121.2271 -60.2731 179.7199 0.2584 1.2188 -178.2427 -179.2022 -0.0776 -0.7202 178.4044 0.3135 -179.9131 -179.3648 0.4086 -0.0253 179.7364 -179.8223 -0.0606 -0.2794 -179.9685 179.1357 -0.5533 0.3108 -179.9537 -179.2948 0.4407 0.0761 179.7647 179.4543 -0.8571 -0.0918 -179.8266 -179.4702 0.795 149.8411 -90.5981 29.0613 -30.7849 88.7759 -151.5647 -0.0074 179.9964 -179.7803 0.2235 -0.1388 179.8574 -179.8994 0.0968 -0.843 179.7031 178.6165 -0.8374 -0.1524 179.6153 -179.2785 0.4892 -0.0235 -179.6801 179.4299 -0.2267 0.5245 -179.8192 -179.2421 0.4142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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 48 48 48 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= 21736 NPrTT= 110375 LenC2= 18360 LenP2D= 55955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.82D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00074 0.00255 0.00280 0.00368 0.00514 0.00950 0.01016 0.01511 0.01625 0.01725 0.01774 0.01882 0.01930 0.01970 0.02020 0.02073 0.02077 0.02089 0.02097 0.02103 0.02107 0.02111 0.02111 0.02112 0.02118 0.02120 0.02125 0.02129 0.02135 0.02144 0.02154 0.02207 0.02251 0.02506 0.02672 0.03729 0.04561 0.05643 0.05748 0.05827 0.06523 0.06825 0.07207 0.08711 0.09748 0.11433 0.12723 0.13494 0.14563 0.15293 0.15447 0.15636 0.15766 0.15844 0.15906 0.15958 0.15985 0.15993 0.15995 0.16005 0.16012 0.16019 0.16027 0.16073 0.16091 0.16097 0.16155 0.16383 0.16730 0.18523 0.19606 0.20387 0.21862 0.21987 0.21998 0.22071 0.22122 0.22638 0.23149 0.23345 0.23522 0.23870 0.24003 0.24451 0.25726 0.26682 0.26986 0.27375 0.29267 0.29970 0.31655 0.32897 0.33369 0.33650 0.33708 0.33768 0.33900 0.33991 0.33999 0.34133 0.34166 0.34259 0.34675 0.34809 0.34852 0.34919 0.34938 0.34951 0.34994 0.35001 0.35038 0.35103 0.35554 0.37160 0.38996 0.40106 0.41160 0.41252 0.41745 0.41876 0.42156 0.44268 0.44864 0.45336 0.45382 0.45624 0.45850 0.45870 0.46079 0.46278 0.46327 0.48354 0.48893 0.49249 0.54530 0.71529 0.93147 RFO step: Lambda=-2.12370811D-08. 1 2 3 0.00263196 0.00001042 0.00000000 0.00001001 0.00000046 0.00000046 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 R49 R50 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 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 3.08798 3.09477 3.65582 3.54853 2.39541 2.84416 2.72814 2.91505 2.93849 2.09023 2.68234 2.68585 2.65441 2.64962 2.08845 2.08250 2.08367 2.83448 2.69286 2.68804 2.66707 2.06869 2.66580 2.06758 2.66539 2.06812 2.67169 2.06851 2.68821 2.68107 2.86806 2.07152 2.07051 2.67324 2.07028 2.67340 2.07010 2.65801 2.06960 2.66802 2.07009 2.07070 2.08431 2.08814 2.09143 2.67890 2.07037 2.67046 2.06921 2.07115 2.09035 2.00170 1.87540 1.81314 1.90269 1.74950 1.96416 1.96689 2.12731 1.88060 1.97225 1.83878 1.93126 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0.00011 -0.00026 -0.00003 0.00098 0.00082 0.00106 -0.00020 -0.00036 -0.00012 0.00052 0.00040 0.00169 0.00157 0.00011 0.00010 0.00010 0.00008 0.00007 0.00008 0.00001 0.00001 0.00001 0.00147 0.00158 0.00126 0.00138 0.00128 0.00139 -0.00009 -0.00014 0.00002 -0.00002 0.00010 0.00008 -0.00003 -0.00004 0.00031 0.00004 0.00007 -0.00020 -0.00026 -0.00005 -0.00002 0.00018 -0.00086 -0.00091 -0.00097 -0.00103 0.00001 -0.00001 0.00007 0.00004 -0.00001 -0.00018 -0.00007 -0.00023 -0.00001 0.00000 0.00004 0.00005 0.00002 0.00000 0.00004 0.00001 -0.00014 -0.00025 0.00013 0.00002 0.00004 0.00017 -0.00017 -0.00004 0.00016 0.00028 0.00068 0.00080 -0.00011 -0.00024 -0.00064 -0.00077 -0.00361 -0.00341 -0.00344 -0.00308 -0.00287 -0.00291 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00018 0.00018 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00004 0.00003 0.00001 -0.00001 0.00069 0.00000 0.00002 0.00009 0.00005 0.00003 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00146 -0.00058 -0.00150 -0.00062 -0.00145 -0.00057 0.00055 0.00079 0.00061 0.00085 0.00047 0.00071 0.00118 0.00107 0.00128 0.00016 0.00005 0.00025 0.00039 0.00031 0.00145 0.00136 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 -0.00011 -0.00011 -0.00010 0.00113 0.00127 0.00094 0.00108 0.00094 0.00108 -0.00007 -0.00011 0.00000 -0.00003 0.00008 0.00009 -0.00001 0.00000 0.00043 0.00008 0.00017 -0.00018 -0.00041 -0.00022 -0.00016 0.00003 -0.00050 -0.00055 -0.00064 -0.00069 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00013 -0.00006 -0.00018 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00036 0.00027 0.00000 0.00006 0.00019 -0.00013 0.00000 0.00000 0.00028 0.00016 0.00043 0.00001 -0.00012 -0.00015 -0.00028 -0.01067 -0.01081 -0.01070 -0.01051 -0.01065 -0.01054 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00015 0.00012 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00002 3.08799 3.09476 3.65651 3.54853 2.39543 2.84425 2.72819 2.91508 2.93845 2.09021 2.68234 2.68585 2.65445 2.64958 2.08846 2.08250 2.08367 2.83447 2.69286 2.68804 2.66707 2.06869 2.66580 2.06759 2.66535 2.06812 2.67175 2.06851 2.68823 2.68107 2.86813 2.07156 2.07047 2.67324 2.07028 2.67341 2.07010 2.65801 2.06960 2.66803 2.07009 2.07070 2.08424 2.08820 2.09140 2.67890 2.07037 2.67046 2.06921 2.07115 2.09034 2.00184 1.87545 1.81308 1.90272 1.74929 1.96384 1.96667 2.12718 1.88039 1.97244 1.83879 1.93120 1.90115 1.93613 2.03959 2.15078 2.09261 2.06613 2.05825 2.15851 1.91876 1.92781 1.91230 1.88149 1.90528 1.91787 2.07092 2.10398 2.10821 2.04996 2.15502 2.07813 2.09538 2.06919 2.11857 2.08823 2.09427 2.10056 2.05221 2.10538 2.12544 2.05174 2.10160 2.12975 2.07292 2.09997 2.11014 2.11534 2.08274 2.08510 2.11560 2.08104 2.08654 2.09457 2.09074 2.09785 2.10167 2.08657 2.09494 2.10581 2.05875 2.11863 2.09617 2.11889 2.06813 2.09341 2.09458 2.09519 1.94873 1.94436 1.93561 1.88536 1.87763 1.86876 2.09293 2.09522 2.09504 2.10114 2.08524 2.09678 2.09219 2.09560 2.09539 1.79185 -0.69454 -0.52205 -3.00843 -2.48878 1.30802 -2.81271 0.30393 -0.52258 2.59407 1.37401 -1.79253 2.38082 -1.76335 0.35330 -1.48433 0.65468 2.77133 -2.02475 1.09536 1.84145 -1.32163 -3.05864 1.15037 -0.96479 1.06036 -1.01382 -3.12897 -1.07240 3.13661 1.02146 -1.59024 1.53842 0.52018 -2.63435 2.63232 -0.52221 -3.12891 0.00275 0.03341 -3.11812 -3.13365 -0.00945 -0.01417 3.11003 3.12192 -0.00066 0.00682 -3.11577 -3.12542 0.00212 -0.01020 3.11734 0.08132 -3.04772 -3.04709 0.10706 -3.13265 0.00608 -0.00305 3.13568 3.13155 -0.01285 0.00271 3.14149 -0.02871 3.12128 3.12310 -0.01010 -0.00972 3.13770 -3.13385 0.01357 0.00148 -3.13785 3.12384 -0.01549 0.00538 -3.13785 -3.12191 0.01804 -0.00583 3.13350 -3.12852 0.01080 0.00228 -3.13766 3.12486 -0.01508 -2.94704 -0.83737 1.24233 0.21385 2.32353 -1.87996 0.00483 -3.13402 3.13799 -0.00086 0.01447 -3.12986 -3.13297 0.00587 0.00153 -3.14088 -3.13710 0.00368 -0.00088 3.13348 -3.13974 -0.00537 0.00034 -3.13947 -3.14044 0.00294 -0.00066 3.13915 -3.13498 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.019495 0.002632 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.363042e-07 Optimization completed on the basis of negligible forces. -- 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 R49 R50 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 2 3 5 8 10 6 7 9 10 28 12 13 14 15 29 30 31 11 21 22 19 32 20 33 17 34 18 35 17 18 24 36 37 23 38 23 39 25 40 26 41 42 43 44 45 27 46 27 47 48 1.6341 1.6377 1.9346 1.8778 1.2676 1.5051 1.4437 1.5426 1.555 1.1061 1.4194 1.4213 1.4047 1.4021 1.1052 1.102 1.1026 1.4999 1.425 1.4224 1.4114 1.0947 1.4107 1.0941 1.4105 1.0944 1.4138 1.0946 1.4225 1.4188 1.5177 1.0962 1.0957 1.4146 1.0955 1.4147 1.0955 1.4066 1.0952 1.4119 1.0954 1.0958 1.103 1.105 1.1067 1.4176 1.0956 1.4131 1.095 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 6 5 5 5 9 9 10 5 5 12 1 1 14 6 6 6 29 29 30 4 4 6 10 10 21 7 7 19 7 7 20 8 8 17 8 8 18 17 17 18 14 14 16 15 15 16 12 12 23 13 13 23 11 11 25 11 11 26 19 19 20 16 16 16 43 43 44 21 21 27 22 22 27 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 3 5 8 5 8 8 6 7 7 9 10 28 10 28 28 12 13 13 14 15 15 29 30 31 30 31 31 6 11 11 21 22 22 19 32 32 20 33 33 17 34 34 18 35 35 18 24 24 16 36 36 16 37 37 23 38 38 23 39 39 25 40 40 26 41 41 20 42 42 43 44 45 44 45 45 27 46 46 27 47 47 26 48 48 119.7681 114.6892 107.4524 103.8853 109.016 100.2387 112.5379 112.6947 121.886 107.7505 113.0018 105.3543 110.6533 108.9279 110.9277 116.8659 123.2244 119.8984 118.3806 117.9293 123.6731 109.9377 110.4576 109.5664 107.7997 109.1637 109.8857 118.6588 120.5486 120.7883 117.4544 123.4733 119.0684 120.056 118.5571 121.3845 119.6466 119.9904 120.3554 117.5817 120.6301 121.7786 117.5583 120.4127 122.0238 118.7706 120.3235 120.897 121.2001 119.3343 119.4654 121.2136 119.2333 119.553 120.0107 119.7902 120.1974 120.4165 119.5517 120.0309 120.6535 117.9575 121.3888 120.1016 121.4031 118.4952 119.9435 120.0105 120.0458 111.6599 111.4012 110.8989 108.0274 107.5774 107.0699 119.916 120.047 120.037 120.3862 119.4758 120.1368 119.874 120.0692 120.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 5 5 1 1 1 7 7 7 1 1 6 6 5 5 5 10 10 10 28 28 28 5 5 9 9 28 28 5 5 13 13 5 5 12 12 1 1 15 15 1 1 14 14 4 4 6 6 10 10 22 22 10 10 21 21 7 7 32 32 7 7 33 33 8 8 34 34 8 8 35 35 18 18 24 24 17 17 24 24 17 17 17 18 18 18 12 12 38 38 13 13 39 39 11 11 40 40 11 11 41 41 21 21 46 46 22 22 47 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 7 6 7 6 7 14 15 14 15 14 15 9 10 28 9 10 28 12 13 12 13 29 30 31 29 30 31 29 30 31 4 11 4 11 4 11 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 21 22 21 22 25 40 25 40 26 41 26 41 23 38 23 38 23 39 23 39 16 36 16 36 16 37 16 37 14 36 14 36 15 37 15 37 43 44 45 43 44 45 20 42 20 42 19 42 19 42 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 102.7486 -39.761 -29.825 -172.3346 -142.5136 74.9768 -161.1879 17.3688 -29.9764 148.5803 78.698 -102.7453 136.3436 -101.0937 20.1696 -85.055 37.5077 158.771 -116.0318 62.7422 105.4245 -75.8016 -175.2466 65.912 -55.278 60.7575 -58.0839 -179.274 -61.4376 179.721 58.531 -91.1786 88.0724 29.7499 -150.9991 150.7667 -29.9823 -179.2693 0.1638 1.9138 -178.6531 -179.5497 -0.5469 -0.8113 178.1915 178.8484 -0.0424 0.3807 -178.5101 -179.0494 0.1342 -0.5752 178.6084 4.6881 -174.5895 -174.5487 6.1737 -179.4878 0.3493 -0.1772 179.6599 179.425 -0.729 0.1585 180.0045 -1.6448 178.8364 178.9385 -0.5803 -0.5575 179.7764 -179.5566 0.7773 0.0901 -179.7645 178.9673 -0.8873 0.305 -179.7968 -178.8646 1.0336 -0.3341 179.5204 -179.2604 0.5941 0.13 -179.7679 179.0499 -0.848 -168.2418 -47.3585 71.7937 12.855 133.7383 -107.1095 0.276 -179.5665 179.7928 -0.0496 0.8302 -179.3275 -179.5053 0.337 0.0881 -179.959 -179.7433 0.2096 -0.0521 179.5354 -179.9025 -0.315 0.021 -179.878 -179.9319 0.1691 -0.0389 179.8601 -179.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:24,9,27,23,25,26,19,20,21,22,12,13,17,18,14,15,16,6,11,7,8,10,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;s6;s4s6;s10;s7;s7;s8;s8;;s14s16;s15s16;s12;s13;s11;s11;s19s20;s16;s21;s22;s25s26;s6;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441305 0.000000 1.459045 2.508717 0.000000 3.827063 3.886821 3.988128 0.000000 1.727904 2.598889 2.509513 2.969969 0.000000 2.764892 3.695860 2.802607 2.436314 1.481601 0.000000 2.732043 3.066828 3.849633 3.345019 1.445718 2.527464 0.000000 1.721185 2.584545 2.605402 5.398092 2.704217 3.896029 3.332188 0.000000 4.098405 4.996524 4.266840 3.128163 2.498747 1.528898 2.891326 4.921031 0.000000 3.421971 3.904663 3.266646 1.207862 2.543929 1.554340 3.364280 4.933764 2.480989 0.000000 4.315320 4.896715 3.643953 2.371516 3.762337 2.566120 4.787625 5.811836 3.368778 1.496764 0.000000 3.493501 3.942453 4.678019 4.719455 2.437826 3.530780 1.407444 3.385834 3.560318 4.640340 5.997951 0.000000 3.599197 3.437268 4.682253 2.955283 2.494212 3.228441 1.403770 4.482669 3.486251 3.469297 4.964687 2.440079 0.000000 2.708809 3.839993 2.966838 6.214999 3.464322 4.313738 4.282522 1.399546 5.209037 5.519807 6.163600 4.164082 5.571348 0.000000 2.708363 2.945445 3.858541 6.153405 3.541988 4.929955 3.640783 1.400187 5.815155 5.908451 6.949905 3.380443 4.625539 2.422924 0.000000 4.524999 5.180504 5.200568 8.094054 5.207782 6.343051 5.461068 2.803844 7.010721 7.594970 8.438765 4.803401 6.672571 2.426447 2.426550 0.000000 4.005908 4.978309 4.343956 7.530360 4.673523 5.571982 5.257696 2.422490 6.285040 6.858005 7.522168 4.806714 6.571813 1.394392 2.798860 1.406453 0.000000 4.005460 4.323754 4.997344 7.479304 4.731312 6.062795 4.747711 2.422606 6.797058 7.175287 8.180647 4.143851 5.789029 2.798401 1.394409 1.406156 2.430113 0.000000 4.726028 4.893535 5.996339 5.547431 3.722245 4.745495 2.420449 4.554876 4.556408 5.689026 7.117348 1.396392 2.803718 5.385797 4.202506 5.568203 5.839884 4.766657 0.000000 4.804632 4.500806 5.999764 4.162358 3.758655 4.525456 2.417790 5.414979 4.497095 4.788190 6.276741 2.803194 1.395975 6.527726 5.250718 7.232635 7.351744 6.241703 2.422069 0.000000 5.676547 6.183479 5.044267 3.019128 4.947569 3.643199 5.791354 7.166526 3.987210 2.500413 1.402048 6.992823 5.778162 7.496826 8.277794 9.762619 8.833338 9.506926 8.000448 6.970435 0.000000 4.191860 4.886673 3.109867 3.456740 4.135651 3.145088 5.403526 5.585306 4.216251 2.515192 1.400512 6.531776 5.800797 5.752019 6.837716 8.129582 7.100441 8.007768 7.776932 7.177757 2.431492 0.000000 5.272552 5.131695 6.560787 5.324292 4.239036 5.153204 2.794278 5.448385 4.955630 5.753771 7.240176 2.425337 2.425572 6.453332 5.072945 6.753349 7.040338 5.796939 1.398693 1.398995 7.994465 8.059864 0.000000 6.016464 6.631913 6.651770 9.550518 6.634189 7.739770 6.790376 4.295289 8.289072 9.042859 9.874003 5.963049 7.989901 3.792711 3.792483 1.491496 2.513130 2.512505 6.538072 8.416354 11.181981 9.542379 7.768854 0.000000 6.689252 7.241467 5.827297 4.354644 6.139214 4.815103 7.098698 8.141299 5.171921 3.785423 2.421011 8.271909 7.151394 8.328746 9.334960 10.682819 9.650014 10.533141 9.333207 8.362316 1.397032 2.803275 9.377068 12.080379 0.000000 5.489521 6.172188 4.269382 4.665540 5.509331 4.453719 6.788200 6.796693 5.354138 3.794566 2.418657 7.889615 7.169462 6.808770 8.090236 9.221862 8.102443 9.208584 9.145102 8.535356 2.799744 1.397960 9.433820 10.589007 2.424652 0.000000 6.610246 7.236215 5.508464 5.028155 6.373344 5.143857 7.526816 7.980696 5.755423 4.289083 2.792443 8.665350 7.755060 8.027408 9.251961 10.439415 9.323407 10.399375 9.844353 9.058234 2.421858 2.423752 10.023065 11.809824 1.399592 1.398440 0.000000 2.842759 4.032589 2.384680 3.295946 2.096632 1.130535 3.391780 3.797545 2.178153 2.193203 2.587800 4.196446 4.273235 3.880325 5.035012 6.124749 5.149194 6.069347 5.516090 5.573214 3.753047 2.688901 6.097584 7.493580 4.678949 3.884204 4.731441 0.000000 4.908834 5.850297 4.801000 3.514432 3.447463 2.181316 3.972324 5.790134 1.096260 2.745155 3.167195 4.641087 4.461417 5.927851 6.788217 7.858004 7.009561 7.752624 5.604605 5.455595 3.478405 4.053896 5.962493 9.113051 4.519072 4.979447 5.173169 2.490686 0.000000 4.535224 5.172121 4.936398 2.934552 2.842820 2.191516 2.726050 5.419075 1.099798 2.722544 3.827679 3.441697 2.920230 5.912990 6.117757 7.521020 6.961442 7.136428 4.161366 3.742339 4.273968 4.885192 4.292061 8.792742 5.567829 6.051454 6.337870 3.112420 1.775704 0.000000 4.280010 5.311331 4.557169 4.115679 2.712658 2.178502 2.967982 4.711194 1.098254 3.459405 4.319672 3.185462 3.848259 4.829186 5.541913 6.432233 5.729151 6.342954 4.181992 4.700800 4.998862 4.977261 4.845317 7.606552 6.104192 6.091794 6.581252 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2.488981 1.799230 1.804675 0.000000 4.019442 4.988699 5.041759 4.557340 2.615577 3.593650 2.167660 3.746371 3.398159 4.495710 5.726442 1.094701 3.440973 3.974356 4.175978 4.931304 4.568702 4.741013 2.190776 3.921046 6.687812 6.281036 3.448723 6.047542 7.931020 7.594444 8.332905 4.386017 4.469190 2.969056 3.223363 0.000000 3.230473 2.688436 4.457206 3.389057 2.771451 3.370564 2.184437 4.476845 4.616115 2.924746 2.967443 3.450023 1.094118 5.643081 4.641792 6.896919 6.748463 5.948264 3.929128 2.178790 3.447240 3.502595 3.444549 8.315339 4.278577 4.322844 4.661563 3.947949 5.342278 4.571351 5.218036 4.340973 0.000000 2.941874 4.436684 2.760679 6.521561 3.483594 4.173487 4.514934 2.176514 4.431283 5.655382 6.318093 4.747282 5.661473 1.094402 3.457024 3.468214 2.193849 3.930371 6.034121 6.764623 7.702159 5.932829 6.930548 4.743220 8.585787 7.046934 8.300707 3.839860 5.187691 5.083682 3.648323 4.194252 5.880679 0.000000 2.924537 2.586079 4.366470 6.764033 3.931733 5.343225 3.726572 2.172090 6.326237 6.034849 6.268774 4.150910 3.868255 3.456078 1.094607 3.469195 3.930544 2.199597 4.681115 4.410959 7.198239 6.035176 4.797027 4.752538 7.826837 6.775328 7.636363 5.494959 7.325159 6.492203 6.185903 4.522824 4.058377 4.344298 0.000000 4.998770 6.199353 5.160105 8.631876 5.506815 6.452427 6.114634 3.404678 6.482287 7.917651 8.674658 5.859946 7.260900 2.169333 3.932549 2.181605 1.096204 3.438788 6.842353 8.057350 10.008452 8.349818 7.880811 2.751134 10.915135 9.422754 10.652520 6.296761 7.310553 6.891028 5.572218 5.154329 7.691561 2.524022 5.026676 0.000000 4.991803 5.047610 6.174897 8.816111 5.800691 7.264855 5.555891 3.403475 7.899068 8.193957 8.641397 5.383162 5.967787 3.931973 2.170784 2.178717 3.439497 1.095665 5.678196 6.210940 9.628380 8.427111 6.083932 2.760741 10.332261 9.226733 10.148256 7.425241 8.954862 7.984889 7.482820 5.419712 6.407369 5.025999 2.529533 4.345816 0.000000 5.892682 6.319007 7.216798 5.659853 4.613038 5.601352 3.443777 5.539103 5.500193 5.976867 7.097027 2.174515 3.930619 6.038347 5.366473 6.181597 6.332562 5.700219 1.095546 3.443734 7.677137 7.884392 2.181828 7.004411 8.877953 9.060124 9.511720 6.546394 6.477252 4.736187 5.579938 2.525813 5.024672 6.511722 5.378331 6.989629 5.939465 0.000000 5.354613 4.680266 6.793583 4.777748 4.685961 5.451190 3.439745 6.025022 6.323779 4.902117 5.126824 3.922087 2.171262 7.218564 5.700182 7.809423 8.020171 6.703660 3.442493 1.095450 5.105559 5.895864 2.180042 9.006127 5.843193 6.544177 6.524075 6.246768 7.108778 5.879384 6.920899 5.016396 2.503943 7.681837 4.953617 8.999323 6.817538 4.349721 0.000000 5.860836 5.675641 6.254374 2.433453 4.925558 4.203619 4.844697 7.510267 5.045049 2.655008 2.166415 5.922716 4.229587 8.364953 8.062166 10.129462 9.649722 9.393166 6.387376 4.878894 1.095183 3.435318 5.931991 11.590311 2.186888 3.917860 3.447468 4.694671 5.042280 4.989158 6.085813 6.606251 3.666230 8.182539 7.626766 10.409269 9.979514 7.344031 4.878436 0.000000 2.903932 3.213037 2.356231 4.091939 3.308710 2.753281 4.343444 4.732230 4.132278 2.838226 2.201633 5.650348 4.482927 5.354668 5.689559 7.500551 6.755859 7.024236 6.788890 5.855631 3.459317 1.095444 6.877041 9.008263 3.928538 2.160803 3.432027 2.070116 4.324496 4.907876 4.555689 5.916682 3.789195 4.973710 5.585701 7.422282 7.850164 7.773630 6.285304 4.353728 0.000000 6.396349 6.192326 7.897507 5.750008 5.367750 6.305117 3.925777 6.461947 6.669802 6.132497 6.859747 3.440124 3.443333 7.387380 6.021745 7.516907 7.860623 6.608088 2.180005 2.180462 7.039076 7.728666 1.095765 8.443655 8.021807 8.633949 8.770293 7.260030 7.566483 5.944674 7.064366 4.357413 4.348308 7.941770 5.558094 8.720014 6.615788 2.513712 2.511588 6.631404 7.911544 0.000000 6.684565 7.137842 7.569071 10.405580 7.303126 8.678438 7.204623 4.837064 8.971671 9.836869 10.484534 6.706940 7.913800 4.642814 4.080795 2.180761 3.465374 2.672037 7.017252 8.154848 11.587238 10.276911 7.744150 1.102969 12.402717 11.192760 12.221464 8.800124 9.999425 9.053840 8.311478 6.386014 8.479406 5.616690 4.791494 3.810322 2.425361 6.957733 8.888544 11.897573 9.563788 8.215003 0.000000 6.684008 7.517978 7.320223 10.150390 7.071893 8.290203 7.178078 4.832629 8.315938 9.609950 10.420429 6.566689 8.154712 4.159225 4.565282 2.179077 2.796378 3.360360 7.074507 8.547681 11.624592 10.248477 8.062288 1.104995 12.553644 11.296289 12.404503 8.378132 9.276067 8.437779 7.502261 5.972841 8.773464 4.910319 5.508907 2.664806 3.644880 6.929850 9.426110 11.907000 9.447351 8.637151 1.786592 0.000000 6.654730 7.295802 7.172134 10.746802 7.506637 8.734326 7.745787 4.814730 9.013341 10.032950 10.619784 7.424776 8.580939 4.256978 4.440382 2.174096 2.950280 3.204193 8.021061 9.079552 11.841376 10.225303 8.830066 1.106739 12.609698 11.110873 12.273451 8.645245 9.948588 9.292105 8.233204 6.971041 9.017185 5.056463 5.328304 2.955952 3.397340 8.067501 9.858054 12.267268 9.377656 9.451177 1.782891 1.778721 0.000000 7.027566 6.406040 7.250347 4.859888 6.705187 6.073333 6.740352 8.812731 7.175108 4.672952 3.452335 7.989629 5.887451 9.794047 9.265550 11.530871 11.118468 10.663988 8.437108 6.498956 2.172999 3.929017 7.772599 13.022304 1.095591 3.442948 2.182844 6.216512 7.112266 7.324310 8.133635 8.734400 4.995519 9.639561 8.670571 11.940093 11.175657 9.464963 6.182583 2.525587 5.024093 8.394161 13.296349 13.499672 13.578544 0.000000 4.808372 4.349826 4.323841 5.831686 5.582949 5.133244 6.349300 6.571174 6.520677 4.741263 3.444760 7.747636 6.037877 7.352594 7.263123 9.271373 8.688579 8.617809 8.704901 7.229358 3.917955 2.171109 8.480436 10.753689 3.443752 1.094980 2.179384 4.528482 6.579819 7.224310 7.016406 8.180688 5.056619 7.081342 6.914809 9.411659 9.293420 9.760599 7.317769 5.012786 2.473291 9.404487 11.222715 11.351527 11.005262 4.349894 0.000000 6.609808 5.859293 6.499952 6.137232 6.953819 6.416501 7.336354 8.422887 7.743068 5.434402 3.936096 8.733499 6.628806 9.371875 8.923601 11.157625 10.707637 10.325802 9.416185 7.515778 3.437772 3.443280 8.876738 12.651820 2.183532 2.179376 1.096005 6.148601 7.710993 8.200831 8.495139 9.374167 5.569239 9.185541 8.362247 11.510991 10.870846 10.499643 7.289789 4.356862 4.331245 9.629869 12.993817 13.251799 13.019332 2.515171 2.511844 0.000000 0.2960054 0.1224511 0.1067213 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 110375 LenC2= 18503 LenP2D= 56297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.66D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 302 303 303 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1526.86243208987 -1526.77914675518 0.083285334689 -1527.31160037387 -0.532453618694 -1527.44709429003 -0.135493916156 -1527.59546844948 -0.148374159446 -1527.60800628904 -0.012537839569 -1527.61167126413 -0.003664975085 -1527.61226050864 -0.000589244507 -1527.61230578167 -0.000045273038 -1527.61231008146 -0.000004299786 -1527.61238817535 -0.000078093890 -1527.61240047780 -0.000012302453 -1527.61239625252 0.000004225282 -1527.61240131416 -0.000005061635 -1527.61240145078 -0.000000136628 -1527.61240145333 -0.000000002548 -1527.61240145357 -0.000000000240 -1527.61240145365 -0.000000000083 -1527.61240145366 -0.000000000001 -1527.61240145 19 1.523213922323e+03 -8.881709817486e+03 3.178442600733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. 1.34095878e+00 -1.24677445e+00 1.97212789e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046693614 0.003344812 0.103896016 0.052717136 0.096793435 -0.157178845 -0.147447446 -0.084599054 0.003337733 0.019418690 0.066147517 -0.033222571 0.000627103 0.036508212 0.040013969 -0.006439922 -0.022309616 -0.007765536 -0.002604825 -0.014162969 -0.002090854 0.046237152 -0.040270722 0.012921000 0.007362351 0.003194520 0.007394786 -0.023541500 -0.065648902 0.030288139 0.007746468 0.005822981 0.001224200 -0.000251603 -0.002805081 0.001340698 -0.010407318 0.004104976 -0.010511192 -0.017218219 -0.001608329 0.006507510 0.002265089 0.016398408 -0.010322442 0.004801793 -0.004109549 0.000470600 0.000087456 -0.000441785 -0.000245055 0.000563853 -0.001162721 0.000097764 0.010212698 -0.002831050 0.005968404 0.000415167 0.009778587 -0.002005079 -0.000941782 0.009298914 0.001329916 0.009031241 -0.015978719 -0.003947220 0.007458958 0.006684185 0.000970775 0.010221880 -0.009251570 0.002773569 -0.006492434 0.006282778 0.003547907 -0.001703627 -0.007541936 -0.003944311 -0.010943943 -0.003386729 0.000298255 0.003136392 0.014829617 -0.001357097 -0.005938754 -0.001086693 0.000102295 0.000200200 0.002561707 -0.001926516 0.002058273 -0.003923946 0.001428531 -0.001473376 -0.004075945 0.001100041 0.003100729 -0.003079517 0.002537787 -0.000738401 0.001006030 -0.001185937 -0.001998701 -0.000589147 0.000132955 -0.000808649 -0.004054929 0.002122710 0.004005762 0.000483702 -0.001535541 0.004150418 -0.001293640 0.002732257 -0.000205637 0.003710985 -0.001536848 0.001524384 0.003661426 0.001147662 -0.001731224 0.002945688 0.001723290 0.004394164 0.003421162 0.000800535 0.002154392 0.001508861 -0.002333907 0.002199535 0.000628960 0.003534483 -0.002395762 -0.002476830 0.001123797 -0.003690484 0.002918341 0.002016023 -0.001166972 -0.003916594 -0.001912531 -0.004644316 -0.001429830 0.000137874 0.157178845 0.026507797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1527.69879979161 -1527.69876576028 0.000034031333 -1527.69876478068 0.000000979593 -1527.69870356074 0.000061219940 -1527.69871293599 -0.000009375250 -1527.69871022165 0.000002714346 -1527.69871311188 -0.000002890235 -1527.69871314833 -0.000000036444 -1527.69871315049 -0.000000002164 -1527.69871315105 -0.000000000555 -1527.69871315133 -0.000000000286 -1527.69871315131 0.000000000021 -1527.69871315 12 1.520901765931e+03 -8.819209007512e+03 3.149096566125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.079030 0.085268 0.094526 0.096324 0.100154 0.103049 0.106501 0.119311 0.122757 0.129555 0.130636 0.133775 0.134754 0.135878 0.137614 0.141619 0.143775 0.150967 0.153780 0.156049 0.161037 0.163019 0.164799 0.176549 0.179780 0.189749 0.191231 0.196111 0.202689 0.211202 0.214422 0.217723 0.220031 0.226797 0.232127 0.236586 0.245498 0.250939 0.252957 0.258906 0.264391 0.268640 0.275168 0.280613 0.286318 0.292668 0.299433 0.305273 0.308887 0.313453 0.319594 0.322450 0.328459 0.331398 0.332126 0.337685 0.339383 0.347946 0.350705 0.355765 0.358761 0.363008 0.364287 0.371563 0.373448 0.373642 0.377202 0.381454 0.385488 0.387380 0.391539 0.393414 0.396689 0.402446 0.406628 0.409652 0.414795 0.421482 0.426184 0.432796 0.434765 0.439686 0.443617 0.448044 0.465158 0.471371 0.473995 0.485111 0.489623 0.493818 0.499918 0.510016 0.510603 0.524128 0.550509 0.556931 0.568776 0.575463 0.584374 0.595007 0.602103 0.606203 0.611706 0.615148 0.616140 0.621127 0.629000 0.636376 0.646518 0.656410 0.662073 0.665296 0.692879 0.696647 0.710409 0.720258 0.729535 0.735846 0.739412 0.744077 0.773710 0.782133 0.803408 0.813382 0.819371 0.845143 0.852007 0.862619 0.868624 0.876173 0.889012 0.905850 0.910026 0.918720 0.924728 0.933817 0.942045 0.947084 0.966436 0.970217 0.982685 0.995894 1.002014 1.015032 1.025056 1.041892 1.052230 1.058998 1.060714 1.071722 1.092800 1.102904 1.113908 1.125769 1.128999 1.141167 1.150381 1.166915 1.195776 1.206728 1.215042 1.224803 1.237456 1.257620 1.260484 1.315714 1.345382 1.348742 1.399973 1.421868 1.437037 1.459252 1.473464 1.526121 1.546682 1.621849 1.750845 5.112644 5.171198 5.194220 7.430490 22.271717 22.288473 22.332596 22.507255 22.508299 22.538099 22.553189 22.557680 22.559929 22.588922 22.597158 22.610792 22.629063 22.634809 22.672059 22.677260 22.683034 22.684008 22.700348 22.757974 22.772828 22.779096 31.535588 41.439908 41.453192 41.577887 191.677222 121.098038 29.118837 29.118604 29.116545 22.047738 15.955013 15.953235 15.956040 15.957505 15.956770 15.954517 15.954510 15.954934 15.955007 15.953417 15.956175 15.956009 15.954485 15.955875 15.955497 15.954076 15.955604 15.953814 15.955936 15.955311 15.954435 15.956104 18.407054 17.469031 17.474737 17.476971 2.558536 2.601294 2.846833 1.894262 1.529755 1.512001 1.542754 1.691543 1.610074 1.623628 1.609765 1.618511 1.634280 1.973369 1.602720 2.119534 1.574459 1.464755 1.558413 1.465381 1.489326 1.550334 1.575152 1.353355 1.362571 1.325647 1.546287 1.342063 1.385172 1.425533 1.505778 1.362925 1.428572 1.507323 1.498478 1.181035 2.186085 0.982373 1.294446 1.538754 1.192296 1.203091 1.808064 1.193077 1.325242 1.278350 1.283946 1.371740 1.162822 1.126285 1.351613 1.357175 1.378500 1.359424 1.350207 1.490395 1.482800 1.919143 1.530928 1.777590 1.631170 1.686940 2.156810 1.366783 1.247677 1.235518 1.620269 2.158392 2.189734 2.912430 1.813693 1.931851 1.390652 1.583947 1.596022 1.444477 2.571401 1.965111 2.530306 2.840535 1.718797 1.102382 1.723454 1.286999 1.294414 1.404121 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0.70135 0.92389 0.94277 0.84158 0.22509 0.21991 0.12079 1.17465 0.81365 0.78919 0.40187 0.80104 0.86167 0.78923 0.09977 0.04236 0.09049 1.17437 0.81384 0.75191 0.47404 0.84390 0.92097 0.84023 0.08040 -0.24531 0.05299 1.17443 0.81400 0.75862 0.55023 0.86754 0.87818 0.85417 0.08901 0.13840 0.21900 1.17441 0.81395 0.75988 0.53375 0.90989 0.84769 0.84906 0.16568 0.05648 0.14865 1.17439 0.81403 0.75593 0.54040 0.91819 0.81860 0.87594 0.08962 0.11049 0.15347 1.17439 0.81403 0.75673 0.54551 0.88906 0.84238 0.88020 -0.01243 0.20298 0.15575 1.17446 0.81405 0.76288 0.38784 0.88630 0.81508 0.85743 -0.09909 0.03942 -0.08958 1.17439 0.81406 0.75280 0.55310 0.88819 0.84296 0.87935 0.04623 0.22416 0.16570 1.17440 0.81405 0.75378 0.55182 0.90025 0.82967 0.87826 0.15755 0.15253 0.17558 1.17441 0.81415 0.75596 0.52317 0.89872 0.85923 0.84843 0.16618 0.05514 0.11587 1.17441 0.81413 0.75616 0.53532 0.87830 0.86785 0.86097 0.02071 0.14383 0.18264 1.17440 0.81400 0.75523 0.55763 0.82960 0.94207 0.83126 0.12951 0.17623 0.14897 1.17440 0.81391 0.75605 0.58617 0.83715 0.94459 0.82271 0.12330 0.14509 0.13994 1.17443 0.81416 0.75755 0.53796 0.88592 0.87172 0.83980 0.08817 0.16238 0.10109 1.17419 0.81433 0.72336 0.73415 0.87750 0.92177 0.93560 0.15633 0.22023 0.24204 1.17441 0.81414 0.75455 0.53235 0.84363 0.92851 0.83521 0.13665 0.09247 0.11810 1.17441 0.81410 0.75553 0.53225 0.83836 0.93193 0.83678 0.12000 0.09060 0.15510 1.17445 0.81412 0.75953 0.53785 0.84267 0.91169 0.83628 0.18934 -0.02726 0.18824 0.50762 0.20524 0.50803 0.26885 0.50776 0.23975 0.50972 0.26870 0.51265 0.23623 0.51067 0.21815 0.50811 0.21409 0.50607 0.20483 0.51414 0.24299 0.51448 0.24123 0.51541 0.25501 0.51522 0.25285 0.51018 0.21191 0.51031 0.22404 0.51552 0.25366 0.51045 0.26007 0.50774 0.25942 0.50578 0.25209 0.51562 0.25319 0.51511 0.24832 0.51549 0.25271 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 47 48 S O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.890549 -0.506303 -0.544146 -0.211586 -0.438324 -0.214218 0.349654 0.002294 -0.690479 0.136089 0.292684 -0.343579 -0.259446 -0.251058 -0.248600 0.451226 -0.340942 -0.387897 -0.211267 -0.234318 -0.358911 -0.343329 -0.233171 -0.799498 -0.230018 -0.249066 -0.226911 0.287145 0.223120 0.252495 0.221581 0.251119 0.271181 0.277805 0.289097 0.242869 0.244285 0.229579 0.231927 0.277911 0.265652 0.230812 0.229475 0.232835 0.242129 0.231183 0.236571 0.231803 0.00000 1.90664635e+00 -5.05041946e-01 -1.67348575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8462 -1.2837 -0.4254 5.0314 -136.0053 -157.7878 -165.8514 -13.5063 6.7946 -13.1312 17.2095 -4.5729 -12.6366 -13.5063 6.7946 -13.1312 81.0600 58.5702 -126.2648 86.3521 -6.8255 -93.0445 25.7863 1.3711 -65.0042 15.6359 -7317.7407 -4735.3487 -1803.3355 1112.0991 234.5693 1229.8897 -352.2153 -8.1114 -224.0618 -1759.4473 -1523.4935 -1149.9514 -89.8450 91.1911 495.7973 0 -1527.6987132 8.707E-9 9.294E-6 12.7948543,-3.3998738,-9.3949805,-10.041586,5.0516525,-9.7627045 C01[X(C22H21N1O3S1)] 1.9066463 -0.5050419 -0.1673486 @ -0.000007560 -0.000002266 -0.000009918 -0.000001464 -0.000010579 0.000015646 0.000016744 0.000008339 0.000006898 0.000000795 0.000017157 -0.000000908 0.000017101 0.000016752 -0.000007682 -0.000007548 0.000004641 0.000015695 -0.000008233 -0.000019816 -0.000001751 -0.000013474 0.000000941 0.000002801 0.000005122 0.000005444 -0.000003098 0.000001987 -0.000006276 -0.000007364 0.000002953 -0.000007188 0.000013684 0.000007985 0.000012010 -0.000010396 -0.000002234 0.000008255 -0.000008373 -0.000021088 -0.000020915 -0.000012737 0.000010362 -0.000024434 -0.000010227 0.000008396 0.000023436 0.000035198 0.000008536 -0.000006925 -0.000002559 -0.000017261 0.000003958 -0.000009041 -0.000003215 0.000001020 -0.000005046 0.000001574 -0.000001184 -0.000007191 -0.000002554 0.000008322 -0.000008638 -0.000006005 -0.000004136 -0.000002075 -0.000003469 -0.000000906 -0.000013707 0.000023062 0.000000708 0.000016330 0.000000412 -0.000004386 0.000006013 0.000000634 -0.000002264 0.000011054 -0.000004436 -0.000007664 0.000004633 -0.000002313 -0.000007118 0.000007848 0.000005380 0.000008179 0.000004813 0.000004009 0.000006368 -0.000004634 0.000002877 0.000010352 0.000001135 0.000001845 0.000003150 -0.000003745 0.000001015 -0.000000165 -0.000001419 0.000005658 0.000009304 0.000009396 -0.000003849 -0.000001171 0.000001675 0.000011523 0.000014438 0.000016251 0.000003251 0.000005687 0.000005183 0.000000080 0.000002117 -0.000012385 -0.000004548 -0.000003690 -0.000009458 0.000000411 -0.000002181 -0.000001581 0.000004107 -0.000001806 0.000006715 -0.000003528 -0.000000968 -0.000014162 -0.000014599 -0.000008908 -0.000011783 -0.000003709 0.000001191 -0.000011179 -0.000004547 -0.000007115 -0.000007173 -0.000004047 -0.000006231 0.000001164 -0.000003412 -0.000005576 0.000009264 -0.000002725 -0.000007904 0.000006834 358.3052999999997 AuxInfo=1/0/N:24,9,27,23,25,26,19,20,21,22,12,13,17,18,14,15,16,6,11,7,8,10,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;s6;s4s6;s10;s7;s7;s8;s8;;s14s16;s15s16;s12;s13;s11;s11;s19s20;s16;s21;s22;s25s26;s6;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266882 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.3052999999997 0 1 AuxInfo=1/0/N:24,9,27,23,25,26,19,20,21,22,12,13,17,18,14,15,16,6,11,7,8,10,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;s6;s4s6;s10;s7;s7;s8;s8;;s14s16;s15s16;s12;s13;s11;s11;s19s20;s16;s21;s22;s25s26;s6;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25180.inp" -scrdir="/scratch/" chk=000266882-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266882 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000276 0.000069 0.082611 0.024987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2621.5119275677 320 744 320 100 100 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 48 48 48 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 0 0 358.3052999999997 AuxInfo=1/0/N:24,9,27,23,25,26,19,20,21,22,12,13,17,18,14,15,16,6,11,7,8,10,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;s6;s4s6;s10;s7;s7;s8;s8;;s14s16;s15s16;s12;s13;s11;s11;s19s20;s16;s21;s22;s25s26;s6;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634087 0.000000 1.637684 2.830122 0.000000 4.828057 5.269800 5.248726 0.000000 1.934574 3.008939 2.818724 3.284526 0.000000 2.870511 3.905045 3.010193 2.432162 1.505063 0.000000 2.825222 3.318604 4.101151 3.312749 1.443672 2.577771 0.000000 1.877799 2.834948 2.865687 6.188971 2.925773 4.185590 3.448961 0.000000 4.065826 5.299220 4.072773 2.803697 2.461787 1.542579 3.293461 4.938010 0.000000 3.791065 4.275213 4.067056 1.267598 2.551902 1.554981 3.005814 5.335936 2.547470 0.000000 4.019937 4.055725 4.153774 2.406118 3.454383 2.656226 3.920098 5.810015 3.900782 1.499943 0.000000 3.845769 4.489803 5.088887 4.116647 2.439479 3.520293 1.419432 3.845528 3.676416 4.103221 5.217029 0.000000 3.386624 3.177732 4.756667 3.406373 2.520469 3.377330 1.421288 4.258053 4.350863 3.183534 3.677506 2.458875 0.000000 2.829609 4.101106 3.176522 6.781608 3.546506 4.570852 4.291154 1.404655 4.965363 5.954957 6.586695 4.429201 5.350508 0.000000 2.821075 3.070312 4.076641 6.917458 3.805883 5.220316 3.837745 1.402117 6.023702 6.165335 6.561638 4.075389 4.348734 2.474464 0.000000 4.675525 5.388344 5.430162 8.607167 5.385565 6.681936 5.572205 2.797897 7.036462 7.925089 8.555089 5.310649 6.429947 2.468159 2.467931 0.000000 4.138421 5.219015 4.552865 7.995120 4.772392 5.872517 5.284993 2.407720 6.105083 7.257165 7.946137 5.123236 6.336904 1.410463 2.836361 1.422538 0.000000 4.135272 4.467892 5.216522 8.109995 4.966745 6.386328 4.928320 2.408107 6.983433 7.430076 7.927814 4.822695 5.528077 2.836309 1.413796 1.418763 2.445257 0.000000 5.013341 5.338690 6.384946 4.821920 3.744083 4.766035 2.452224 4.906060 4.899727 5.049650 6.083150 1.411351 2.835076 5.582681 4.787783 5.996886 6.082804 5.369292 0.000000 4.660783 4.284059 6.117118 4.247701 3.793602 4.665049 2.448186 5.219123 5.428540 4.346706 4.839579 2.826672 1.410683 6.323004 5.001599 6.986107 7.116889 5.988151 2.449565 0.000000 5.272302 5.014240 5.529056 2.808183 4.656769 3.932679 4.800794 7.034694 5.013531 2.500267 1.425000 6.039608 4.216327 7.907628 7.634275 9.749138 9.238681 9.010718 6.661365 5.083254 0.000000 3.606395 3.564842 3.388214 3.708945 3.731171 3.087032 4.492478 5.482649 4.480213 2.574247 1.422449 5.860508 4.338588 6.239321 6.296657 8.279822 7.629986 7.679351 6.854669 5.615703 2.454308 0.000000 5.348545 5.253487 6.822373 4.881233 4.272140 5.236783 2.830026 5.503929 5.658008 5.152999 5.927253 2.447492 2.451976 6.430382 5.207164 6.800677 7.014083 5.925427 1.414616 1.414704 6.251535 6.753242 0.000000 6.193029 6.853978 6.893838 10.008244 6.833918 8.121844 6.935179 4.315526 8.352480 9.383934 10.058713 6.493854 7.785145 3.854339 3.859597 1.517711 2.550911 2.554942 7.010923 8.199086 11.242107 9.797023 7.852304 0.000000 6.011102 5.479916 6.164784 4.213986 5.761392 5.113518 5.939520 7.828074 6.293878 3.806094 2.460251 7.245347 5.208852 8.770390 8.357890 10.577680 10.112866 9.764216 7.830601 6.011387 1.406556 2.833427 7.291485 12.080622 0.000000 4.622970 4.196210 4.352802 4.860567 5.045627 4.498114 5.695263 6.473239 5.880733 3.855189 2.455843 7.099320 5.308878 7.306607 7.160339 9.245609 8.672836 8.554899 7.997715 6.468043 2.822991 1.411858 7.726937 10.753609 2.449952 0.000000 5.738276 5.124297 5.673644 5.066886 5.925472 5.344419 6.325603 7.582903 6.662214 4.338526 2.840094 7.714558 5.689517 8.506819 8.146280 10.350266 9.860291 9.557963 8.436905 6.646836 2.444773 2.451270 7.971192 11.857346 1.417613 1.413145 0.000000 2.683520 3.820414 2.235545 3.294476 2.090525 1.106104 3.410896 4.126715 2.170245 2.206840 2.794316 4.406802 4.149991 4.397604 5.306230 6.700392 5.772021 6.484850 5.711052 5.517109 4.195946 2.716666 6.176691 8.158905 5.178782 4.076396 5.132653 0.000000 4.874547 6.065714 4.598750 2.956228 3.429059 2.182567 4.292463 5.889396 1.105161 2.794656 4.009632 4.733597 5.207606 5.850751 7.034718 8.025823 7.013476 8.017034 5.893715 6.287978 5.027449 4.598782 6.583241 9.335598 6.266333 5.930389 6.653001 2.514955 0.000000 4.611290 5.703368 4.929053 2.570243 2.758351 2.186843 3.091113 5.341165 1.102009 2.779627 4.268308 3.184791 4.110295 5.457275 6.252147 7.270596 6.479746 7.153936 4.218960 4.961118 5.177816 5.097297 5.006142 8.527935 6.543615 6.482548 7.105400 3.090254 1.783369 0.000000 4.016031 5.460498 3.908406 3.874296 2.656648 2.175914 3.623492 4.531274 1.102632 3.503276 4.760412 3.788375 4.875381 4.275380 5.701638 6.364235 5.320807 6.509431 5.098207 5.950781 5.975213 5.113122 6.045605 7.611802 7.203319 6.509716 7.434576 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6.326237 6.034850 6.268775 4.150910 3.868255 3.456078 1.094607 3.469195 3.930544 2.199597 4.681115 4.410959 7.198239 6.035176 4.797028 4.752537 7.826837 6.775328 7.636363 5.494959 7.325159 6.492203 6.185903 4.522824 4.058378 4.344299 0.000000 4.998770 6.199354 5.160105 8.631877 5.506816 6.452427 6.114634 3.404678 6.482287 7.917652 8.674658 5.859947 7.260900 2.169333 3.932549 2.181604 1.096204 3.438788 6.842353 8.057350 10.008453 8.349818 7.880812 2.751134 10.915135 9.422754 10.652520 6.296761 7.310552 6.891028 5.572218 5.154329 7.691562 2.524022 5.026676 0.000000 4.991803 5.047611 6.174898 8.816112 5.800692 7.264855 5.555891 3.403475 7.899068 8.193958 8.641398 5.383162 5.967787 3.931974 2.170785 2.178718 3.439498 1.095665 5.678195 6.210941 9.628381 8.427111 6.083932 2.760741 10.332261 9.226734 10.148257 7.425241 8.954862 7.984890 7.482821 5.419712 6.407370 5.026000 2.529534 4.345816 0.000000 5.892682 6.319008 7.216799 5.659854 4.613038 5.601352 3.443777 5.539104 5.500193 5.976867 7.097027 2.174515 3.930618 6.038347 5.366473 6.181597 6.332562 5.700219 1.095546 3.443734 7.677138 7.884392 2.181828 7.004411 8.877953 9.060124 9.511719 6.546395 6.477252 4.736188 5.579938 2.525813 5.024672 6.511722 5.378331 6.989629 5.939464 0.000000 5.354613 4.680265 6.793583 4.777748 4.685960 5.451189 3.439745 6.025021 6.323779 4.902117 5.126823 3.922086 2.171262 7.218564 5.700182 7.809424 8.020170 6.703659 3.442493 1.095450 5.105559 5.895864 2.180042 9.006126 5.843192 6.544177 6.524074 6.246768 7.108777 5.879384 6.920898 5.016396 2.503943 7.681837 4.953617 8.999322 6.817538 4.349721 0.000000 5.860837 5.675642 6.254374 2.433453 4.925558 4.203620 4.844697 7.510267 5.045050 2.655008 2.166415 5.922717 4.229588 8.364954 8.062167 10.129463 9.649722 9.393167 6.387376 4.878894 1.095183 3.435318 5.931992 11.590311 2.186887 3.917860 3.447467 4.694671 5.042280 4.989159 6.085813 6.606252 3.666230 8.182540 7.626767 10.409270 9.979515 7.344031 4.878436 0.000000 2.903932 3.213038 2.356231 4.091938 3.308710 2.753281 4.343444 4.732229 4.132278 2.838227 2.201633 5.650348 4.482927 5.354669 5.689559 7.500552 6.755859 7.024237 6.788890 5.855631 3.459318 1.095444 6.877042 9.008263 3.928538 2.160803 3.432026 2.070116 4.324495 4.907876 4.555689 5.916683 3.789196 4.973710 5.585702 7.422282 7.850165 7.773631 6.285304 4.353728 0.000000 6.396349 6.192327 7.897508 5.750009 5.367750 6.305117 3.925777 6.461947 6.669803 6.132498 6.859748 3.440124 3.443334 7.387381 6.021745 7.516908 7.860623 6.608088 2.180005 2.180463 7.039076 7.728666 1.095765 8.443655 8.021807 8.633949 8.770293 7.260030 7.566484 5.944675 7.064366 4.357414 4.348309 7.941771 5.558094 8.720014 6.615788 2.513712 2.511588 6.631405 7.911545 0.000000 6.684565 7.137842 7.569071 10.405580 7.303127 8.678438 7.204623 4.837064 8.971671 9.836870 10.484535 6.706940 7.913799 4.642813 4.080795 2.180760 3.465374 2.672037 7.017252 8.154848 11.587238 10.276911 7.744151 1.102969 12.402717 11.192760 12.221464 8.800124 9.999425 9.053840 8.311478 6.386014 8.479406 5.616689 4.791494 3.810322 2.425361 6.957733 8.888544 11.897573 9.563788 8.215003 0.000000 6.684008 7.517978 7.320223 10.150390 7.071893 8.290202 7.178077 4.832629 8.315938 9.609950 10.420429 6.566689 8.154711 4.159225 4.565282 2.179076 2.796378 3.360360 7.074507 8.547681 11.624592 10.248476 8.062288 1.104996 12.553644 11.296289 12.404502 8.378132 9.276066 8.437779 7.502261 5.972840 8.773465 4.910318 5.508907 2.664806 3.644880 6.929850 9.426109 11.907000 9.447351 8.637151 1.786592 0.000000 6.654730 7.295802 7.172133 10.746802 7.506637 8.734326 7.745787 4.814730 9.013340 10.032950 10.619784 7.424776 8.580939 4.256977 4.440382 2.174095 2.950280 3.204193 8.021061 9.079552 11.841376 10.225303 8.830066 1.106738 12.609698 11.110873 12.273451 8.645245 9.948588 9.292105 8.233204 6.971040 9.017185 5.056463 5.328303 2.955952 3.397341 8.067501 9.858054 12.267268 9.377656 9.451176 1.782891 1.778720 0.000000 7.027565 6.406040 7.250347 4.859887 6.705186 6.073333 6.740351 8.812730 7.175108 4.672952 3.452335 7.989628 5.887452 9.794047 9.265550 11.530871 11.118468 10.663988 8.437107 6.498956 2.172998 3.929017 7.772599 13.022304 1.095591 3.442947 2.182843 6.216511 7.112265 7.324310 8.133634 8.734400 4.995518 9.639561 8.670571 11.940092 11.175657 9.464963 6.182583 2.525586 5.024092 8.394161 13.296348 13.499671 13.578543 0.000000 4.808372 4.349827 4.323841 5.831686 5.582949 5.133244 6.349300 6.571173 6.520677 4.741263 3.444761 7.747636 6.037878 7.352594 7.263123 9.271373 8.688579 8.617809 8.704901 7.229358 3.917955 2.171109 8.480436 10.753689 3.443753 1.094980 2.179385 4.528482 6.579818 7.224310 7.016405 8.180689 5.056620 7.081342 6.914810 9.411660 9.293420 9.760599 7.317769 5.012786 2.473291 9.404488 11.222715 11.351527 11.005262 4.349894 0.000000 6.609808 5.859292 6.499952 6.137231 6.953818 6.416500 7.336354 8.422887 7.743068 5.434401 3.936096 8.733499 6.628805 9.371875 8.923601 11.157625 10.707637 10.325802 9.416184 7.515778 3.437771 3.443279 8.876738 12.651819 2.183532 2.179375 1.096005 6.148601 7.710992 8.200831 8.495139 9.374167 5.569238 9.185542 8.362247 11.510991 10.870847 10.499643 7.289789 4.356861 4.331245 9.629869 12.993817 13.251798 13.019332 2.515170 2.511844 0.000000 C22H21NO3S 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 0 0 358.3052999999997 AuxInfo=1/0/N:24,9,27,23,25,26,19,20,21,22,12,13,17,18,14,15,16,6,11,7,8,10,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5;s1;s6;s4s6;s10;s7;s7;s8;s8;;s14s16;s15s16;s12;s13;s11;s11;s19s20;s16;s21;s22;s25s26;s6;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960054 0.1224511 0.1067213 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= 21736 NPrTT= 110375 LenC2= 18503 LenP2D= 56297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.66D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 300 300 300 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1526.89658451322 -1526.01372139311 0.882863120112 -1526.46166297314 -0.447941580034 -1525.08229407823 1.379368894907 -1527.41754082713 -2.335246748892 -1527.45071449350 -0.033173666370 -1527.69306468421 -0.242350190709 -1527.68814706829 0.004917615911 -1527.69698326710 -0.008836198805 -1527.69850080885 -0.001517541747 -1527.69864258728 -0.000141778435 -1527.69865580131 -0.000013214032 -1527.69862964012 0.000026161195 -1527.69861787453 0.000011765589 -1527.69863137868 -0.000013504146 -1527.69863607065 -0.000004691972 -1527.69864224110 -0.000006170448 -1527.69864255275 -0.000000311654 -1527.69864256474 -0.000000011995 -1527.69864256566 -0.000000000913 -1527.69864256598 -0.000000000323 -1527.69864256595 0.000000000029 -1527.69864257 22 1.520902201523e+03 -8.819209987646e+03 3.149097215989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 7.05D+02 1.15D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 3.53D+02 3.85D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.25D+00 1.53D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 6.60D-04 1.53D-03. 109 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.09D-07 2.07D-05. 12 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.22D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 4.61D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 700 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.461 11.999 269.587 31.810 -4.002 232.221 553.765 33.042 603.633 99.450 -5.551 552.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10246.500S Sat Mar 3 13:38:01 2018 -88.29412 -18.76985 -18.76745 -18.75196 -14.04222 -9.98456 -9.96274 -9.95044 -9.94823 -9.94362 -9.93853 -9.93695 -9.93031 -9.92967 -9.91852 -9.91567 -9.91526 -9.91507 -9.91447 -9.91269 -9.91199 -9.91103 -9.91040 -9.91038 -9.90903 -9.90877 -9.88417 -7.88532 -5.90533 -5.90353 -5.90225 -0.97208 -0.94728 -0.87980 -0.85173 -0.81081 -0.78101 -0.77507 -0.73663 -0.70734 -0.70413 -0.68854 -0.68310 -0.67843 -0.67463 -0.64870 -0.61025 -0.59613 -0.57777 -0.56345 -0.55437 -0.54895 -0.54365 -0.52757 -0.49698 -0.49372 -0.47275 -0.45810 -0.45289 -0.44518 -0.43318 -0.43059 -0.42011 -0.41157 -0.40753 -0.40469 -0.40273 -0.39722 -0.39305 -0.39089 -0.38795 -0.38158 -0.37582 -0.36709 -0.35946 -0.35605 -0.35111 -0.34024 -0.33835 -0.33381 -0.33259 -0.32546 -0.32368 -0.31555 -0.31312 -0.31132 -0.30772 -0.29722 -0.27217 -0.25521 -0.25389 -0.24843 -0.24590 -0.24296 -0.23291 -0.23194 -0.22919 -0.22571 -0.21995 -0.19102 -0.10606 -0.09731 -0.07740 -0.06372 -0.04609 -0.04202 -0.04088 -0.02056 -0.00842 -0.00026 0.01463 0.07278 0.07902 0.08528 0.09454 0.09633 0.10016 0.10307 0.10650 0.11931 0.12275 0.12956 0.13064 0.13378 0.13476 0.13589 0.13763 0.14163 0.14379 0.15099 0.15378 0.15606 0.16105 0.16303 0.16480 0.17657 0.17980 0.18975 0.19123 0.19613 0.20270 0.21121 0.21443 0.21772 0.22007 0.22680 0.23213 0.23660 0.24552 0.25095 0.25296 0.25892 0.26442 0.26869 0.27519 0.28063 0.28635 0.29273 0.29947 0.30530 0.30892 0.31349 0.31961 0.32246 0.32845 0.33142 0.33215 0.33771 0.33939 0.34797 0.35072 0.35577 0.35878 0.36303 0.36430 0.37157 0.37346 0.37370 0.37723 0.38152 0.38549 0.38741 0.39159 0.39340 0.39670 0.40250 0.40663 0.40967 0.41480 0.42150 0.42618 0.43282 0.43477 0.43969 0.44362 0.44805 0.46516 0.47140 0.47400 0.48513 0.48964 0.49382 0.49992 0.51002 0.51062 0.52414 0.55050 0.55695 0.56880 0.57545 0.58438 0.59501 0.60210 0.60621 0.61173 0.61515 0.61613 0.62115 0.62898 0.63640 0.64654 0.65643 0.66207 0.66529 0.69291 0.69667 0.71039 0.72025 0.72952 0.73585 0.73939 0.74409 0.77370 0.78214 0.80343 0.81338 0.81935 0.84514 0.85201 0.86262 0.86862 0.87617 0.88902 0.90586 0.91003 0.91872 0.92473 0.93383 0.94204 0.94709 0.96643 0.97020 0.98268 0.99591 1.00201 1.01504 1.02507 1.04190 1.05223 1.05902 1.06073 1.07174 1.09281 1.10291 1.11393 1.12579 1.12900 1.14119 1.15039 1.16692 1.19577 1.20675 1.21505 1.22480 1.23749 1.25761 1.26049 1.31574 1.34540 1.34879 1.39998 1.42187 1.43705 1.45927 1.47348 1.52615 1.54670 1.62188 1.75085 5.11264 5.17118 5.19422 7.43049 22.27172 22.28848 22.33260 22.50726 22.50830 22.53810 22.55320 22.55768 22.55993 22.58892 22.59716 22.61080 22.62907 22.63481 22.67206 22.67727 22.68303 22.68402 22.70036 22.75797 22.77284 22.77911 31.53560 41.43991 41.45320 41.57789 191.67722 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 47 48 S O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.890692 -0.506351 -0.544183 -0.211669 -0.438410 -0.214054 0.349728 0.002044 -0.690509 0.136328 0.292744 -0.343555 -0.259353 -0.250711 -0.248547 0.451383 -0.341069 -0.387992 -0.211241 -0.234304 -0.359075 -0.343386 -0.233217 -0.799504 -0.230020 -0.249122 -0.227012 0.287136 0.223117 0.252496 0.221572 0.251116 0.271093 0.277693 0.289085 0.242903 0.244284 0.229550 0.231895 0.277948 0.265645 0.230819 0.229465 0.232832 0.242126 0.231172 0.236583 0.231832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N C C C C C C C C C C C C C C C C C C C C C C 0.890692 -0.506351 -0.544183 -0.211669 -0.438410 0.073082 0.349728 0.002044 0.006676 0.136328 0.292744 -0.092439 0.011740 0.026983 0.040539 0.451383 -0.098166 -0.143708 0.018309 -0.002408 -0.081127 -0.077741 -0.002399 -0.095081 0.001152 -0.012538 0.004821 0.00000 1.89272583e+00 5.22128449e-01 -2.52722799e-01 3.43460932e+02 1.19990855e+01 2.69587314e+02 3.18102813e+01 -4.00189100e+00 2.32220967e+02 -29.5371 -6.4509 -5.5514 -3.0379 -0.0015 -0.0014 -0.0013 16.1799 17.0619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.4441 16.0236 16.7357 27.9166 30.5253 41.6269 50.0633 65.4119 77.8288 91.8136 117.9877 129.6100 148.0359 153.4997 158.7091 179.7613 201.8200 216.4468 229.9749 233.3073 257.1517 288.3230 303.0776 322.3922 338.2309 380.3335 386.7818 390.8435 406.0988 407.1589 410.4701 434.8467 447.4345 465.3188 477.9564 504.8137 530.9993 576.9525 593.3401 611.6716 612.9084 621.8064 647.1508 691.6590 699.7757 705.7601 706.3402 730.8318 757.8644 774.5921 789.1049 797.0475 825.9320 830.8889 847.5390 848.3222 872.1385 904.1743 917.8495 941.7868 955.0633 960.9233 964.4878 980.4535 982.9596 987.2384 988.1625 989.0709 996.8009 1000.3830 1005.1233 1014.6278 1020.6467 1028.1221 1029.6530 1049.5296 1053.6044 1066.3918 1078.2499 1092.6517 1110.8933 1118.4069 1170.0377 1172.9183 1181.9445 1184.0883 1200.3141 1209.0886 1217.8481 1236.9735 1296.5750 1306.4800 1311.2513 1331.0033 1342.6504 1373.7131 1381.1615 1381.7776 1387.5480 1391.1729 1400.2513 1433.1121 1435.7909 1454.7400 1468.5490 1470.3050 1470.4228 1473.3544 1474.4876 1482.8676 1559.6994 1581.2081 1592.3442 1594.1014 1596.9379 1597.3134 1610.1805 2981.9360 2996.5432 3013.7136 3062.2557 3092.5454 3095.1893 3117.3213 3128.0235 3128.9323 3135.3586 3135.6909 3139.6191 3140.3699 3145.4447 3154.7725 3157.7785 3164.1883 3166.5567 3167.0927 3168.1767 3175.1931 1.0375 6.0349 5.2859 4.9632 3.8669 4.2620 4.8752 4.8030 4.8633 6.3384 5.1245 5.4474 4.7473 4.5836 5.6389 7.3375 4.6322 1.1693 7.2990 6.3287 3.4776 5.1477 4.2742 5.0699 4.9854 4.0707 6.3117 5.9352 3.0715 2.8953 3.0194 5.0781 4.4852 5.6826 4.8968 3.3830 4.9027 4.5957 5.9339 6.4814 6.4251 6.9550 4.7570 4.4616 1.8101 3.1445 2.0111 2.8665 2.2739 5.2609 2.7240 4.5477 1.4269 2.6068 1.2497 1.2456 1.2511 5.1042 3.6680 2.1131 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