Gaussian 09 GINC-KIMIK2025 CBGUSER 000270317 EM64L-G09RevD.01 17-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 284.2666999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20023.inp" -scrdir="/scratch/" chk=000270317.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 000270317 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 2 7 7 8 8 8 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 3 4 7 12 5 6 7 13 8 9 10 20 21 11 22 23 14 24 25 15 26 27 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4548 1.4484 1.8348 1.7492 1.4548 1.4586 1.7825 1.758 1.5353 1.5375 1.5397 1.1089 1.1175 1.5355 1.1152 1.1217 1.5356 1.1141 1.1068 1.5366 1.1111 1.1085 1.5211 1.1214 1.1172 1.5209 1.1101 1.1196 1.527 1.1069 1.1085 1.5264 1.1088 1.1085 1.1 1.1013 1.0988 1.1008 1.1023 1.0983 1.0975 1.096 1.0954 1.0955 1.0968 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 10 10 20 7 7 7 11 11 22 8 8 8 14 14 24 9 9 9 15 15 26 1 1 1 16 16 28 2 2 2 17 17 30 10 10 10 18 18 32 11 11 11 19 19 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 15 15 15 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 7 12 7 12 12 6 7 13 7 13 13 2 8 9 8 9 9 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.1109 106.3166 109.3861 108.1327 109.708 105.5142 116.3976 106.0336 109.0755 106.3319 109.6081 109.1297 113.3498 105.8865 106.6712 109.0371 108.369 113.6125 114.7601 110.0515 109.4122 107.9974 107.8273 106.4455 116.255 109.6803 109.5172 109.3726 107.0542 104.2619 111.1678 109.8281 111.1499 109.0499 109.8764 105.6016 110.6639 111.5143 110.0656 109.0233 109.4586 105.9926 109.2873 111.8524 113.7012 109.0484 109.2457 103.5065 109.0968 112.1491 111.6955 109.3484 109.48 104.9796 111.3373 110.2677 109.7798 109.636 109.4974 106.1881 111.6601 109.8788 109.9628 109.693 109.7726 105.7006 112.0459 112.0231 110.7977 107.7779 106.8558 107.0629 112.0398 112.0206 111.1565 107.4266 106.8753 107.0257 111.4423 111.7559 111.3103 107.1256 107.3679 107.6023 111.8636 110.9789 111.7419 107.2235 107.5991 107.187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 7 7 7 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 8 9 2 8 9 2 8 9 16 28 29 16 28 29 16 28 29 1 8 9 1 8 9 1 8 9 17 30 31 17 30 31 17 30 31 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -137.8727 102.6388 -18.6906 95.5778 -23.9107 -145.2401 -21.756 -141.2445 97.4261 -53.3722 -174.2282 68.9725 76.3608 -44.4951 -161.2945 -167.3745 71.7696 -45.0297 -48.2807 69.3881 -166.4835 76.2087 -166.1226 -41.9941 -165.6418 -47.9731 76.1554 75.2784 -46.0183 -163.5536 -53.2263 -174.523 67.9417 -169.3 69.4033 -48.132 -58.5437 179.4138 62.7883 179.1715 57.129 -59.4964 58.1961 -63.8464 179.5282 159.5744 -75.7289 38.1224 -78.0555 46.6413 160.4925 43.294 167.9907 -78.158 -162.1396 77.0839 -39.406 -38.9893 -159.7658 83.7443 75.6659 -45.1106 -161.6006 176.4738 54.9316 -62.4086 51.6199 -69.9222 172.7376 -60.7766 177.6812 60.341 -178.4135 59.6597 -56.9958 -57.18 -179.1068 64.2377 58.122 -63.8048 179.5397 178.8526 56.9043 -59.0396 -58.1483 179.9034 63.9596 57.3762 -64.5721 179.4841 -63.5303 57.7445 177.2307 59.0186 -179.7065 -60.2204 171.4922 -67.233 52.2532 -63.5673 57.2467 176.9289 59.4183 -179.7677 -60.0855 173.9244 -65.2616 54.4206 59.8744 -59.9514 179.7057 -177.8334 62.3408 -58.0021 -61.7077 178.4665 58.1236 60.9026 -179.3908 -59.8119 -177.0422 -57.3356 62.2433 -61.3146 58.392 177.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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 47 47 47 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= 15931 NPrTT= 76726 LenC2= 14392 LenP2D= 43495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.38D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00115 0.00238 0.00278 0.00288 0.00304 0.00367 0.00407 0.00414 0.00489 0.00498 0.00887 0.00906 0.01041 0.03295 0.03494 0.03529 0.03558 0.03617 0.03660 0.04176 0.04209 0.04459 0.04554 0.04652 0.04778 0.04810 0.04825 0.04833 0.04865 0.04892 0.05187 0.05500 0.05506 0.05523 0.05533 0.05551 0.05580 0.05837 0.05898 0.06151 0.06955 0.07081 0.07809 0.07832 0.07952 0.08076 0.08173 0.08273 0.08295 0.08341 0.08605 0.09171 0.11205 0.11434 0.11601 0.11695 0.11911 0.12139 0.12202 0.12402 0.12531 0.12834 0.14184 0.15393 0.15787 0.15982 0.15991 0.15996 0.16000 0.16000 0.16005 0.16012 0.16027 0.16039 0.16046 0.16255 0.16870 0.17270 0.18462 0.19975 0.21612 0.21750 0.21886 0.21932 0.22072 0.22476 0.22839 0.23769 0.24090 0.27157 0.28391 0.28901 0.28929 0.29111 0.29485 0.29633 0.29734 0.29812 0.30264 0.30683 0.30969 0.31457 0.31581 0.31834 0.31929 0.32138 0.32211 0.32308 0.32597 0.32708 0.32730 0.32757 0.32778 0.32810 0.32938 0.33018 0.33227 0.33447 0.33553 0.33608 0.33726 0.33835 0.33887 0.33974 0.34054 0.34123 0.34165 0.34192 0.34285 0.34556 0.43247 0.88638 0.93218 0.93686 RFO step: Lambda=-2.35653348D-08. 1 2 3 0.00142520 0.00000140 0.00000000 0.00000110 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 3.10499 3.09218 3.96549 3.71677 3.10387 3.10762 3.79263 3.71101 2.86616 2.85550 2.93555 2.09972 2.09571 2.93081 2.09376 2.09735 2.91980 2.08841 2.09326 2.92297 2.09587 2.09366 2.87673 2.07804 2.08498 2.88206 2.08068 2.08072 2.91643 2.09797 2.09404 2.91591 2.09465 2.09372 2.08436 2.08481 2.09127 2.08482 2.08479 2.09022 2.08917 2.09087 2.08854 2.09085 2.08798 2.09090 2.06639 1.81366 1.87182 1.86343 1.90148 1.94611 2.07893 1.88584 1.84124 1.86095 1.87974 1.91401 1.79911 1.82193 1.84861 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0.00054 0.00043 0.00047 0.00046 0.00050 0.00055 0.00054 0.00002 0.00004 0.00003 0.00011 0.00013 0.00012 0.00005 0.00007 0.00006 -0.00024 -0.00023 -0.00025 -0.00015 -0.00014 -0.00016 -0.00020 -0.00018 -0.00021 -0.00005 -0.00005 -0.00007 0.00003 0.00003 0.00001 -0.00008 -0.00008 -0.00010 -0.00011 -0.00008 -0.00010 -0.00019 -0.00016 -0.00017 -0.00020 -0.00017 -0.00019 0.00014 0.00015 0.00015 0.00014 0.00014 0.00014 0.00011 0.00012 0.00012 3.10486 3.09229 3.96607 3.71687 3.10374 3.10767 3.79284 3.71100 2.86613 2.85546 2.93556 2.09974 2.09570 2.93086 2.09378 2.09736 2.91981 2.08839 2.09324 2.92294 2.09587 2.09365 2.87674 2.07802 2.08499 2.88210 2.08068 2.08072 2.91644 2.09798 2.09405 2.91592 2.09465 2.09372 2.08437 2.08481 2.09128 2.08482 2.08479 2.09022 2.08917 2.09087 2.08854 2.09086 2.08799 2.09091 2.06645 1.81355 1.87175 1.86348 1.90149 1.94618 2.07898 1.88574 1.84125 1.86096 1.87963 1.91419 1.79897 1.82193 1.84852 1.90590 1.90653 2.14786 1.98497 1.90567 1.89961 1.89525 1.89176 1.88412 2.01456 1.90212 1.86660 1.89942 1.92283 1.85133 1.93850 1.90876 1.92675 1.90334 1.91264 1.87252 1.94037 1.91914 1.93183 1.89153 1.90605 1.87326 1.87923 1.77227 1.81368 2.03528 2.00367 1.92929 1.86921 1.79972 1.82786 1.99516 1.99693 1.95284 1.96043 1.91422 1.90181 1.91288 1.91106 1.86074 1.96465 1.90420 1.90398 1.91584 1.91507 1.85693 1.95142 1.94461 1.88855 1.89815 1.88854 1.89082 1.93911 1.93999 1.90248 1.89932 1.88920 1.89250 1.93478 1.94116 1.94222 1.87949 1.88182 1.88175 1.93959 1.94121 1.94006 1.87947 1.88064 1.88009 -2.42018 1.87181 -0.41824 1.66566 -0.32554 -2.61558 -0.40951 -2.40071 1.59243 -0.75083 -2.89792 1.38152 1.50548 -0.64162 -2.64535 -2.72534 1.41075 -0.59298 -0.77341 1.15604 -2.73307 1.48070 -2.87304 -0.47897 -2.77203 -0.84258 1.55149 1.26499 -0.84564 -2.89112 -0.97260 -3.08323 1.15447 -2.99124 1.18132 -0.86417 -1.22418 2.93939 0.88659 -3.13831 1.02526 -1.02753 0.87570 -1.24391 2.98648 2.94772 -1.19252 0.80174 -1.40859 0.73436 2.72862 0.86033 3.00328 -1.28565 -3.13185 1.04977 -1.00660 -1.00644 -3.10801 1.11881 1.03617 -1.06539 -3.12176 -3.02581 1.16257 -0.90417 1.11300 -0.98181 -3.04855 -0.90994 -3.00475 1.21170 -3.13669 1.01480 -1.01599 -1.03192 3.11957 1.08878 1.01303 -1.11867 3.13372 -3.11902 1.03295 -0.98893 -1.00791 -3.13913 1.12218 1.02756 -1.10367 -3.12554 -1.12699 1.00119 3.07806 0.84938 2.97756 -1.22875 -3.13707 -1.00888 1.06799 -1.06702 1.05080 3.13578 0.91476 3.03258 -1.16562 -3.08426 -0.96644 1.11854 1.04148 -1.04909 3.13569 -3.10924 1.08338 -1.01504 -1.07392 3.11870 1.02028 1.05426 -3.13513 -1.04024 -3.10430 -1.01050 1.08439 -1.06955 1.02425 3.11914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.007264 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.167099e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 7 7 8 8 8 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 3 4 7 12 5 6 7 13 8 9 10 20 21 11 22 23 14 24 25 15 26 27 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.6431 1.6363 2.0984 1.9668 1.6425 1.6445 2.007 1.9638 1.5167 1.5111 1.5534 1.1111 1.109 1.5509 1.108 1.1099 1.5451 1.1051 1.1077 1.5468 1.1091 1.1079 1.5223 1.0997 1.1033 1.5251 1.101 1.1011 1.5433 1.1102 1.1081 1.543 1.1084 1.1079 1.103 1.1032 1.1067 1.1032 1.1032 1.1061 1.1055 1.1064 1.1052 1.1064 1.1049 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 10 10 20 7 7 7 11 11 22 8 8 8 14 14 24 9 9 9 15 15 26 1 1 1 16 16 28 2 2 2 17 17 30 10 10 10 18 18 32 11 11 11 19 19 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 15 15 15 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 7 12 7 12 12 6 7 13 7 13 13 2 8 9 8 9 9 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.3953 103.9151 107.2475 106.7669 108.9469 111.5039 119.1142 108.0508 105.4953 106.6246 107.7013 109.6649 103.0817 104.3887 105.9176 109.2039 109.2309 123.0553 113.7237 109.1952 108.8355 108.5929 108.3889 107.9521 115.4259 108.9867 106.945 108.8269 110.1741 106.0708 111.0697 109.3689 110.392 109.0494 109.5886 107.2845 111.1743 109.9548 110.6881 108.3756 109.2064 107.3343 107.6715 101.5397 103.9176 116.6126 114.804 110.5401 107.0999 103.1105 104.7244 114.3169 114.42 111.8891 112.3257 109.6797 108.9606 109.5993 109.4963 106.6128 112.5675 109.1018 109.0878 109.77 109.7256 106.3949 111.8047 111.4186 108.2057 108.7569 108.2071 108.337 111.1021 111.1537 109.0038 108.8227 108.2428 108.4328 110.856 111.2202 111.2801 107.6876 107.8193 107.8161 111.1305 111.2227 111.1578 107.686 107.7527 107.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 7 7 7 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 8 9 2 8 9 2 8 9 16 28 29 16 28 29 16 28 29 1 8 9 1 8 9 1 8 9 17 30 31 17 30 31 17 30 31 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -138.6847 107.2207 -23.9824 95.4183 -18.6763 -149.8793 -23.4752 -137.5698 91.2272 -43.0456 -166.0627 79.1326 86.2295 -36.7875 -151.5922 -156.1847 80.7982 -34.0064 -44.292 66.2621 -156.58 84.8593 -164.5867 -27.4288 -158.8023 -48.2482 88.9097 72.5059 -48.4253 -165.6185 -55.6994 -176.6306 66.1762 -171.356 67.7128 -49.4804 -70.1573 168.3917 50.7726 -179.8392 58.7098 -58.9092 50.1587 -71.2923 171.0887 168.9434 -68.2746 45.9849 -80.645 42.1369 156.3964 49.3458 172.1278 -73.6127 -179.5684 60.0214 -57.7977 -57.7825 -178.1927 63.9882 59.2519 -61.1583 -178.9774 -173.3218 66.6581 -51.7622 63.8114 -56.2087 -174.629 -52.0923 -172.1124 69.4673 -179.7482 58.1119 -58.2431 -59.1491 178.7111 62.356 58.0134 -64.1265 179.5184 -178.7076 59.1811 -56.6629 -57.7552 -179.8664 64.2896 58.8718 -63.2394 -179.0834 -64.5578 57.3772 176.3745 48.6745 170.6096 -70.3931 -179.7294 -57.7943 61.203 -61.1329 60.2091 179.6712 52.4101 173.7521 -66.7858 -176.7105 -55.3685 64.0936 59.6788 -60.1036 179.667 -178.1358 62.0818 -58.1476 -61.5196 178.698 58.4686 60.3963 -179.6384 -59.6099 -177.871 -57.9056 62.1228 -61.287 58.6784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2666999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022616 0.000000 1.454758 4.088876 0.000000 1.448411 3.736719 2.476828 0.000000 3.183499 1.454801 4.542221 3.416552 0.000000 3.492597 1.458588 4.262742 4.555899 2.476036 0.000000 1.834801 1.782478 2.642462 2.668061 2.593480 2.601326 0.000000 2.695548 2.705514 3.482506 2.771378 3.137259 3.907011 1.535336 0.000000 2.710918 2.696022 2.725768 3.850977 3.895419 2.867001 1.537524 2.571445 0.000000 3.112775 4.139047 3.372420 2.982891 4.559286 5.170792 2.589993 1.539696 3.111476 0.000000 4.128788 3.393181 4.138296 5.069327 4.717154 3.662490 2.609652 3.012319 1.535456 3.470558 0.000000 1.749247 3.074149 2.620218 2.620415 2.965269 3.014347 2.853648 4.039557 3.630478 4.787718 5.093722 0.000000 4.532085 1.758040 5.482960 5.074122 2.622760 2.634242 2.884751 3.132673 3.436785 4.582489 3.326022 4.827565 0.000000 4.603451 5.212708 4.884046 4.246640 5.559890 6.376634 3.909935 2.537016 4.372600 1.535641 4.283250 6.241333 5.223699 0.000000 5.195670 4.664950 4.849360 6.287872 6.060080 4.544813 3.941035 4.488677 2.526649 4.696372 1.536602 6.033859 4.600625 5.452708 0.000000 2.670421 4.594990 3.011842 3.241203 4.371249 4.408553 4.202546 5.283542 4.809661 5.744774 6.334304 1.521052 6.348432 7.216081 7.116855 0.000000 5.688971 2.674551 6.688302 6.263409 3.226490 3.020688 4.209744 4.612436 4.679889 6.090920 4.555557 5.587000 1.520860 6.708177 5.599563 7.074057 0.000000 5.472501 6.582577 5.433460 5.048967 6.934110 7.650705 5.102505 3.895525 5.358347 2.529085 5.283612 7.200032 6.697645 1.526979 6.193692 7.962997 8.196736 0.000000 6.562549 5.708617 6.283060 7.536379 7.101438 5.692971 5.141250 5.392786 3.889843 5.548700 2.534223 7.456434 5.203815 5.945588 1.526357 8.601682 6.080243 6.622384 0.000000 3.704233 2.872933 4.423285 3.862422 3.493007 4.092983 2.180451 1.108891 2.860776 2.157628 2.729152 4.898727 2.627985 2.598726 4.237034 6.239189 4.126301 4.072169 4.872151 0.000000 2.885711 2.887579 3.968142 2.477636 2.767188 4.243320 2.178663 1.117505 3.525435 2.161715 4.072449 4.043345 3.385371 2.892039 5.570816 5.241962 4.723089 4.250102 6.458281 1.783281 0.000000 3.038605 2.765849 2.993623 4.377972 4.023532 2.343630 2.182342 3.516066 1.115223 4.178255 2.176550 3.423519 3.679603 5.479461 2.699367 4.549230 4.641528 6.454411 4.144211 3.797055 4.341878 0.000000 2.688937 3.670436 2.140759 3.796983 4.702683 3.814206 2.185111 2.978849 1.121746 2.964193 2.150862 3.854724 4.510726 4.288167 2.739304 4.754432 5.793157 4.985241 4.144104 3.456616 3.942433 1.765902 0.000000 2.825609 4.565368 3.060833 2.328464 4.729748 5.560970 2.990923 2.185275 3.693582 1.114050 4.370674 4.531661 5.304354 2.171652 5.536649 5.255673 6.765360 2.744929 6.515129 3.064827 2.400555 4.649065 3.377831 0.000000 3.250218 4.420850 3.060367 3.511653 5.104464 5.200605 2.729906 2.196667 2.671327 1.106781 2.965352 4.925114 4.896761 2.176896 3.933429 5.812078 6.398767 2.762508 4.841140 2.673281 3.079761 3.732117 2.233731 1.768983 0.000000 4.602765 3.046277 4.893921 5.483816 4.404152 3.351751 2.865750 3.223172 2.200780 4.044530 1.111081 5.348583 2.502359 4.714141 2.169940 6.721501 3.600709 5.896389 2.757744 2.669466 4.136693 2.603456 3.097637 4.985779 3.787165 0.000000 4.364314 3.932861 4.369330 5.043694 5.085427 4.508332 2.897324 2.723474 2.180475 2.842391 1.108543 5.608488 3.716608 3.365876 2.173683 6.816793 5.083094 4.310793 2.757423 2.318445 3.808361 3.096611 2.483580 3.865176 2.353720 1.772585 0.000000 2.403681 2.907639 3.581701 2.822666 2.308398 3.052252 3.181116 4.174150 4.248799 5.140082 5.582865 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1.16758 1.12995 0.38012 0.40331 0.37320 1.13250 0.85911 0.94848 1.04638 1.04030 1.22650 1.15252 0.32208 0.46066 0.39938 1.13250 0.85912 0.94774 1.04702 1.23165 1.08684 1.09979 0.46404 0.36009 0.36750 1.17429 0.81352 0.67566 0.88315 0.86525 0.87078 0.89440 0.17960 0.09905 0.20562 1.17425 0.81413 0.71459 0.66577 0.93852 0.84776 0.88516 0.17617 -0.00347 0.16075 1.17423 0.81414 0.71157 0.64831 0.85175 0.95258 0.87075 -0.00219 0.25101 0.11710 1.17426 0.81419 0.71964 0.64458 0.94091 0.83853 0.89184 0.20414 0.00963 0.12444 1.17428 0.81412 0.72350 0.62051 0.86059 0.91387 0.88707 0.03670 0.16880 0.11950 1.17413 0.81410 0.72085 0.72716 0.93096 0.83690 0.97307 0.13315 0.07386 0.18283 1.17416 0.81407 0.72360 0.71443 0.87051 0.93850 0.91720 0.09808 0.12836 0.14946 1.17428 0.81425 0.72414 0.61091 0.90622 0.86316 0.89214 0.18100 0.04708 0.16025 1.17427 0.81425 0.72269 0.61855 0.86563 0.92022 0.87833 0.04604 0.19176 0.13831 1.17417 0.81435 0.71991 0.70129 0.87793 0.94055 0.91386 0.14085 0.21829 0.17875 1.17417 0.81436 0.72018 0.70444 0.93518 0.86471 0.93365 0.20690 0.11895 0.20190 1.17422 0.81434 0.72600 0.67672 0.92571 0.88205 0.91310 0.23516 0.15483 0.20709 1.17422 0.81433 0.72575 0.67627 0.88122 0.91882 0.92137 0.14993 0.22042 0.22955 0.51425 0.26478 0.50059 0.20704 0.50300 0.22215 0.49543 0.21997 0.50515 0.22696 0.51537 0.27148 0.52269 0.31596 0.51467 0.26367 0.48768 0.19752 0.49095 0.20577 0.49935 0.22543 0.50022 0.25280 0.51601 0.29666 0.51408 0.27899 0.51298 0.27993 0.51331 0.27813 0.50898 0.24449 0.50699 0.24055 0.50902 0.25683 0.50714 0.23784 0.50512 0.23280 0.50866 0.25736 0.51324 0.26154 0.51483 0.27159 0.51544 0.26491 0.51540 0.27345 0.51431 0.25782 0.51473 0.26962 -5.2601 0.0063 1.4689 5.4614 -134.1293 -137.9933 -135.9844 4.7031 -7.6491 -2.9625 1.9063 -1.9576 0.0512 4.7031 -7.6491 -2.9625 -30.4270 -45.8283 22.8713 -4.3913 28.0393 -10.2422 -36.6167 2.9328 6.6519 -29.1414 -3489.9389 -3425.7854 -1660.4211 -74.5520 29.5876 -137.8856 -96.5837 77.8005 -99.8099 -1102.0030 -838.1394 -811.1041 -50.0230 -20.2116 -65.3101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2666999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215259 0.000000 1.643090 4.442797 0.000000 1.636310 4.000473 2.816806 0.000000 3.315478 1.642495 4.869688 3.543835 0.000000 3.847137 1.644483 4.695319 5.047559 2.833817 0.000000 2.098447 2.006973 2.959995 3.010331 2.961183 2.936115 0.000000 2.878489 2.886326 3.785366 2.989821 3.431983 4.212447 1.516709 0.000000 2.902769 2.882541 2.979380 4.173062 4.200639 3.062564 1.511066 2.661560 0.000000 3.359175 4.342330 3.699976 3.291152 4.869745 5.486539 2.570874 1.553428 3.180450 0.000000 4.377039 3.569902 4.436493 5.464306 5.081094 3.722430 2.588636 3.206753 1.550919 3.634463 0.000000 1.966832 3.365225 2.912827 2.938686 3.106727 3.436398 3.361213 4.437574 4.003974 5.244303 5.471500 0.000000 4.952059 1.963783 6.114261 5.468506 2.877097 2.919692 3.246074 3.460023 3.921162 4.924733 3.828346 5.317048 0.000000 4.672124 5.423779 5.114825 4.158581 5.735287 6.750418 3.924818 2.554641 4.642110 1.545089 4.832299 6.519728 5.631893 0.000000 5.395999 4.922156 5.026900 6.630447 6.470473 4.688070 3.932110 4.630415 2.555551 4.747159 1.546767 6.399270 5.219277 5.936248 0.000000 2.829066 4.872637 3.121414 3.600952 4.570041 4.775300 4.617936 5.640617 5.051514 6.164785 6.581459 1.522302 6.830622 7.435733 7.303545 0.000000 6.015034 2.818462 7.235854 6.560850 3.372148 3.238286 4.547231 4.919807 5.137634 6.419293 5.056406 5.933309 1.525120 7.113763 6.291448 7.430148 0.000000 5.614207 6.822370 5.684917 5.078151 7.166588 8.038698 5.135017 3.938690 5.597264 2.565296 5.745949 7.551954 7.107725 1.543308 6.570515 8.261831 8.608353 0.000000 6.819110 5.942387 6.530752 7.949892 7.533446 5.739491 5.154753 5.610975 3.940491 5.702435 2.570086 7.834489 5.767443 6.639518 1.543032 8.808733 6.741121 7.207545 0.000000 3.897187 3.014980 4.777679 4.045121 3.747104 4.355962 2.154802 1.111121 3.029249 2.179082 3.042890 5.282567 2.905881 2.763332 4.526838 6.583989 4.418644 4.205890 5.239467 0.000000 2.876921 3.010818 4.103983 2.464145 2.982016 4.519935 2.148576 1.109000 3.551990 2.174846 4.250135 4.273050 3.659686 2.771314 5.696716 5.473081 4.982731 4.207030 6.692779 1.795571 0.000000 3.097223 2.856253 3.125447 4.591370 4.207727 2.441646 2.144837 3.554705 1.107971 4.218377 2.177619 3.643847 4.119379 5.699388 2.816375 4.641968 5.077499 6.665840 4.235106 3.924285 4.293205 0.000000 2.833798 3.825339 2.346148 4.077214 4.943910 4.011602 2.119604 3.011141 1.109871 2.998142 2.196461 4.192265 4.962622 4.511219 2.744315 4.964734 6.220038 5.202236 4.208700 3.582894 3.887950 1.772072 0.000000 2.845250 4.673137 2.992937 2.647810 5.013708 5.721440 2.823119 2.184762 3.435774 1.105136 4.243737 4.805485 5.609930 2.173303 5.228317 5.505720 7.044334 2.794656 6.355935 3.092411 2.507569 4.345771 2.999177 0.000000 3.852673 4.684576 3.825469 4.147713 5.514145 5.592532 2.823120 2.199842 2.872883 1.107705 3.028133 5.705137 5.174704 2.182183 3.904018 6.586326 6.681528 2.795065 4.795347 2.547345 3.100187 3.962315 2.553100 1.782071 0.000000 4.845761 3.214723 5.169083 5.917175 4.815877 3.254745 2.910138 3.562168 2.193055 4.336725 1.109085 5.659889 3.089018 5.426149 2.168908 6.903374 4.159413 6.501357 2.780427 3.171319 4.488441 2.490133 3.109645 5.023012 3.896688 0.000000 4.663109 4.006969 4.781104 5.467724 5.368872 4.526441 2.810610 2.861679 2.201568 3.041268 1.107915 6.026947 3.990384 4.007915 2.178870 7.152803 5.365854 4.879957 2.801903 2.516498 3.952493 3.102871 2.609248 3.847955 2.352644 1.785991 0.000000 2.437828 3.221130 3.749044 2.876345 2.441415 3.596608 3.610817 4.454736 4.562123 5.434574 5.930716 1.099653 5.052654 6.542471 7.031884 2.241964 5.553303 7.689887 8.390297 5.232099 4.049361 4.312094 4.891516 5.075442 6.052784 5.993547 6.390771 0.000000 2.475816 2.957367 3.220355 3.754305 3.123883 2.560183 3.240478 4.557888 3.595286 5.485391 4.964288 1.103324 4.890929 6.852029 5.799475 2.223501 5.397779 7.937996 7.197773 5.252693 4.591903 2.983472 3.957913 5.208990 5.784146 5.033068 5.677802 1.810510 0.000000 5.018325 2.459606 6.286699 5.205726 2.904726 3.784402 3.395637 3.136341 4.345337 4.576800 4.297206 5.597376 1.101048 5.023064 5.782955 7.100758 2.218390 6.542180 6.314675 2.489208 3.128025 4.750511 5.274839 5.310186 4.991760 3.737798 4.196391 5.210223 5.376708 0.000000 5.211165 2.483538 6.130060 5.890407 3.755029 3.125419 3.257505 3.503310 3.543803 4.785645 3.058230 5.774196 1.101071 5.537753 4.357442 7.241588 2.219647 6.918073 4.743389 2.800195 4.006388 3.812769 4.593623 5.572065 4.802758 2.196877 3.212935 5.697175 5.255221 1.824446 0.000000 5.349529 5.474754 5.880284 4.965131 5.910719 6.820868 4.200645 2.780411 4.851643 2.185217 4.716774 7.105799 5.291732 1.110200 5.849580 8.160115 6.756826 2.182616 6.324653 2.524735 3.103973 5.923042 4.905004 3.092615 2.544673 5.165873 3.766514 7.077772 7.314789 4.631076 5.106101 0.000000 4.664157 5.465430 5.355079 3.797603 5.453248 6.921581 4.192839 2.769434 5.190040 2.174357 5.563460 6.396219 5.726467 1.108116 6.788293 7.302260 7.125345 2.179735 7.562272 3.081326 2.523371 6.170985 5.131421 2.511501 3.091465 6.053121 4.833542 6.258444 6.858439 4.987591 5.840231 1.778740 0.000000 5.336289 5.504244 4.678368 6.521679 6.942394 5.372973 4.164635 4.765063 2.781351 4.539137 2.177905 6.522519 6.000352 5.730116 1.108443 7.259302 7.176285 6.132135 2.183264 4.832593 5.837113 3.173852 2.508731 4.877686 3.586395 3.084388 2.525040 7.239605 6.050573 6.450564 5.209120 5.784057 6.641576 0.000000 5.475705 4.946806 5.052233 6.881456 6.510533 4.348819 4.216878 5.201260 2.760586 5.476021 2.177355 6.165667 5.439337 6.783725 1.107947 6.992934 6.324410 7.472548 2.182322 5.193480 6.196531 2.565228 3.008347 5.830408 4.730889 2.519866 3.090404 6.872866 5.433409 6.156364 4.652278 6.768056 7.559606 1.774674 0.000000 3.050882 5.446285 3.397005 3.315865 4.911081 5.614341 5.050317 5.829489 5.663316 6.219895 7.206808 2.186638 7.357813 7.346740 8.004074 1.102998 8.024281 8.088470 9.510830 6.841361 5.510224 5.427657 5.484058 5.444867 6.764453 7.591685 7.647547 2.562095 3.136640 7.476538 7.828611 8.160564 7.092918 7.879911 7.803596 0.000000 2.975429 5.263986 2.660631 3.993137 5.264276 5.017970 4.707362 5.806620 4.834737 6.135845 6.356166 2.182001 7.213196 7.493013 6.870900 1.103233 7.910916 8.180766 8.404712 6.764062 5.824523 4.391151 4.563969 5.430499 6.395968 6.799500 6.968173 3.139976 2.581512 7.545619 7.469413 8.244269 7.502168 6.711912 6.515813 1.793405 0.000000 3.824409 5.361563 4.156255 4.578884 4.977818 5.039668 5.438889 6.537408 5.828499 7.182680 7.312589 2.143540 7.297143 8.456825 7.993050 1.106655 7.691850 9.336359 9.474632 7.416233 6.341495 5.266338 5.844250 6.574425 7.593581 7.522246 7.970381 2.636428 2.554805 7.647333 7.764043 9.136792 8.296661 8.029800 7.565853 1.789992 1.791650 0.000000 6.028352 2.994292 7.399332 6.405294 2.976146 3.543322 4.867477 5.200320 5.679062 6.746769 5.838191 5.740374 2.180524 7.394659 7.139150 7.210931 1.103240 8.922552 7.714286 4.841673 5.031180 5.589778 6.713986 7.268681 7.162760 5.040010 6.134332 5.180355 5.325054 2.539723 3.126907 7.126310 7.244743 7.957937 7.144660 7.728027 7.828849 7.397139 0.000000 6.160072 2.985967 7.242527 6.941830 3.769392 2.799782 4.756485 5.419298 5.085647 6.883323 5.007701 5.871571 2.181159 7.749988 6.057590 7.307672 1.103224 9.199694 6.518179 5.008050 5.601782 4.807494 6.185394 7.448800 7.031791 4.049005 5.521832 5.624233 5.162917 3.125086 2.558970 7.447109 7.847097 7.000386 5.910008 8.026275 7.718221 7.472409 1.794332 0.000000 6.985403 3.821990 8.183620 7.453695 4.357590 4.263266 5.382226 5.564306 5.916188 7.004310 5.593721 7.017022 2.155938 7.536172 6.777669 8.521005 1.106095 9.018981 6.997392 4.884820 5.653319 5.941179 7.000108 7.737488 7.224377 4.629993 5.781970 6.621541 6.490726 2.596673 2.580823 7.030611 7.569289 7.709352 6.889791 9.094668 8.989237 8.796705 1.790139 1.792270 0.000000 5.359837 7.074154 5.285431 4.723008 7.302304 8.237410 5.302037 4.262416 5.779111 2.826476 6.177718 7.291449 7.631399 2.195197 6.950284 7.817655 9.117385 1.105539 7.754689 4.774568 4.423519 6.780916 5.233955 2.603129 3.151259 7.007139 5.444868 7.478077 7.787109 7.106166 7.514625 3.107074 2.539735 6.408243 7.762321 7.542603 7.699621 8.912451 9.357785 9.664335 9.630767 0.000000 5.968367 7.085971 5.815650 5.709314 7.656901 8.155785 5.310460 4.273697 5.475754 2.835778 5.424850 7.924737 7.316166 2.200485 6.030679 8.626928 8.838297 1.106439 6.546675 4.440150 4.785286 6.554874 5.008483 3.167860 2.612395 6.255671 4.521169 8.181381 8.194602 6.867369 6.962970 2.551917 3.108382 5.506130 6.988314 8.557539 8.425029 9.702279 9.273524 9.347282 9.219506 1.785977 0.000000 6.570450 7.624038 6.738803 5.873919 7.868226 8.928252 6.063320 4.750071 6.607184 3.529158 6.665573 8.474629 7.737096 2.200307 7.514428 9.203191 9.207292 1.105206 8.027607 4.883852 4.887302 7.685826 6.275088 3.806879 3.813165 7.348275 5.732253 8.523003 8.895263 7.061418 7.579697 2.526911 2.526323 7.113217 8.456002 8.968600 9.180127 10.269820 9.491073 9.882272 9.529288 1.786479 1.787170 0.000000 7.158553 5.771860 7.073225 8.299161 7.391744 5.477849 5.359311 5.859477 4.268025 6.208361 2.842109 7.993746 5.345321 7.118133 2.199102 9.074587 6.132487 7.853570 1.106431 5.356131 6.883952 4.432692 4.777886 6.932233 5.419390 2.598043 3.176242 8.463657 7.270817 5.988564 4.282172 6.702633 7.964723 3.110048 2.545925 9.829592 8.764931 9.658623 7.163615 5.846099 6.288707 8.459187 7.278359 8.633356 0.000000 7.588351 6.901880 7.111527 8.787904 8.502950 6.546665 6.075240 6.599521 4.750028 6.576513 3.532365 8.555086 6.817308 7.527946 2.199118 9.413819 7.727099 7.954190 1.104913 6.295706 7.691058 4.928576 4.867586 7.146432 5.605480 3.796857 3.813725 9.195189 7.887295 7.402355 5.798880 7.259866 8.489470 2.525879 2.529825 10.146361 8.908179 10.052769 8.706185 7.418470 7.983598 8.449077 7.204247 8.782032 1.785447 0.000000 7.048512 6.252576 6.808906 7.996536 7.770288 6.322799 5.312145 5.464979 4.278143 5.387099 2.836367 8.271584 5.909006 6.106347 2.199466 9.282062 7.004073 6.574670 1.106457 4.994038 6.551673 4.811486 4.476697 6.141829 4.441803 3.144210 2.615469 8.762283 7.744053 6.281597 4.874766 5.689457 7.084181 2.552694 3.109615 9.889474 8.913318 10.028219 7.971207 6.945712 7.172610 7.222213 5.852876 7.305642 1.787453 1.785870 0.000000 0.2582295 0.2472918 0.1912979 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= 251 251 251 252 252 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 76726 LenC2= 14122 LenP2D= 41917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.58D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1606.47906228400 -1606.29190144354 0.187160840455 -1607.20094712912 -0.909045685577 -1607.23536032505 -0.034413195931 -1607.52838487509 -0.293024550042 -1607.53089712680 -0.002512251710 -1607.53323060994 -0.002333483137 -1607.53356134601 -0.000330736074 -1607.53358038637 -0.000019040352 -1607.53358427337 -0.000003886999 -1607.53344359254 0.000140680829 -1607.53344336333 0.000000229206 -1607.53344425917 -0.000000895842 -1607.53344455026 -0.000000291086 -1607.53344463032 -0.000000080066 -1607.53344463480 -0.000000004480 -1607.53344463526 -0.000000000461 -1607.53344463529 -0.000000000022 -1607.53344463531 -0.000000000019 -1607.53344463528 0.000000000022 -1607.53344464 20 1.604470084154e+03 -8.045872619545e+03 2.702321147640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06949952e+00 2.48656300e-03 5.77904991e-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 47 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056820172 0.113760613 0.039691501 -0.060895302 -0.092199567 0.001987018 -0.021426044 -0.064899423 -0.169551027 0.117859672 -0.093362612 0.117075178 0.144450572 0.022485008 0.118861087 -0.040154326 0.132727803 -0.116518035 -0.055638746 -0.057331824 -0.011021726 0.006375020 -0.003831173 0.012679434 -0.001853403 -0.002972713 -0.016294831 0.005857003 -0.003260573 -0.004046570 -0.001791251 -0.000570277 0.000699631 0.026445676 0.083912396 -0.000557392 -0.066871867 -0.017379707 0.042034782 0.000735239 0.001530213 0.001919202 0.002023842 0.001261394 -0.001915695 0.011428635 -0.003044046 -0.010329284 -0.000160728 0.015773810 0.003405300 0.000577052 -0.004889714 0.001283077 -0.004836998 -0.000828915 -0.004358869 -0.000113471 0.001070413 -0.002926763 -0.003530413 0.000925471 -0.004678494 0.000621822 -0.003170362 0.004404406 -0.000608418 0.006059102 0.008840184 -0.005830766 0.001521724 0.001801390 -0.002150252 -0.001097337 0.001062881 -0.002923573 -0.004323380 -0.009503435 -0.000851092 0.000191758 -0.000836743 -0.005990694 -0.014831701 -0.006486513 -0.000562313 -0.015071882 0.001430238 0.008576060 0.002954662 -0.006524503 0.014474190 0.007938694 0.004105344 -0.002349202 0.000906817 -0.000041389 0.000451230 0.000760969 0.000117730 0.000969860 -0.000528117 0.000852049 0.000709590 0.000321405 0.001032578 0.001686941 -0.002438893 0.001450855 -0.000989139 -0.001192149 -0.001600581 -0.001537216 0.003879699 0.001802951 0.002767712 0.000103237 0.000659111 0.000537695 -0.000207314 -0.002017040 -0.002961203 -0.004054495 0.001319754 0.005446122 0.000019910 -0.000557725 -0.003522454 0.000397944 -0.005708984 -0.002325266 -0.005359856 0.003582986 -0.002158550 0.004416906 0.005240753 -0.003901938 0.000135581 -0.004310757 0.000760865 -0.006209499 0.002446938 0.169551027 0.036859870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1607.70624580900 -1607.70625555123 -0.000009742235 -1607.70625385726 0.000001693976 -1607.70625565897 -0.000001801712 -1607.70625566048 -0.000000001507 -1607.70625567366 -0.000000013186 -1607.70625567431 -0.000000000650 -1607.70625567443 -0.000000000120 -1607.70625567448 -0.000000000047 -1607.70625567442 0.000000000054 -1607.70625567 10 1.601415776466e+03 -7.793916875148e+03 2.579317949392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.282187 -88.267214 -18.766088 -18.762676 -18.754580 -18.754090 -9.999871 -9.969817 -9.946460 -9.928899 -9.921253 -9.919810 -9.916755 -9.905191 -9.903885 -9.902944 -9.898560 -9.893083 -9.884145 -7.875065 -7.859832 -5.895115 -5.892830 -5.891931 -5.880067 -5.877660 -5.876512 -0.963785 -0.950070 -0.873144 -0.862374 -0.781967 -0.744301 -0.733448 -0.726132 -0.710536 -0.669820 -0.652743 -0.637346 -0.610647 -0.589256 -0.575301 -0.555993 -0.536300 -0.529482 -0.506301 -0.470594 -0.462173 -0.452182 -0.438839 -0.430103 -0.422654 -0.417299 -0.412350 -0.410284 -0.393076 -0.387244 -0.386042 -0.382538 -0.379092 -0.372741 -0.367768 -0.362412 -0.357281 -0.351386 -0.345873 -0.345562 -0.333006 -0.325572 -0.323071 -0.318960 -0.312066 -0.305818 -0.304750 -0.296473 -0.294480 -0.287501 -0.250768 -0.244308 -0.241412 -0.237279 -0.232841 -0.230456 -0.223691 -0.221994 -0.100805 -0.087644 -0.041565 -0.034627 -0.027269 -0.007200 0.002788 0.013391 0.044842 0.065607 0.072066 0.081977 0.086012 0.097245 0.101895 0.104258 0.107361 0.111764 0.119331 0.126722 0.137462 0.138998 0.144567 0.150970 0.154160 0.156658 0.158449 0.160720 0.164409 0.165233 0.167773 0.171161 0.177226 0.179834 0.182579 0.184025 0.188722 0.191391 0.193494 0.199171 0.206531 0.215593 0.217318 0.221840 0.231813 0.241689 0.249964 0.251948 0.257658 0.262020 0.265102 0.267495 0.272233 0.274332 0.276099 0.283345 0.285319 0.295434 0.298102 0.302788 0.312548 0.317240 0.327271 0.334013 0.344371 0.352470 0.363129 0.374841 0.384644 0.393970 0.400159 0.419514 0.435286 0.447421 0.452345 0.465281 0.482432 0.485755 0.496643 0.499823 0.520512 0.533508 0.546625 0.566135 0.588626 0.595679 0.618151 0.619372 0.638954 0.659597 0.683628 0.692001 0.708101 0.725005 0.744791 0.759013 0.769722 0.779499 0.788916 0.812077 0.824903 0.831406 0.839829 0.856805 0.862593 0.869947 0.883437 0.909531 0.911498 0.935172 0.941834 0.948738 0.964866 0.983505 1.001949 1.006968 1.023734 1.029298 1.031976 1.040321 1.056996 1.065517 1.072528 1.079186 1.081278 1.084085 1.091680 1.099529 1.107340 1.113839 1.119367 1.141080 1.156927 1.165346 1.177381 1.197693 1.206952 1.218649 1.237098 1.247364 1.264592 1.282829 1.298642 1.337151 1.381594 1.422117 1.443197 1.481598 1.497890 1.622702 5.121450 5.141530 5.156003 5.166444 5.251480 5.267384 7.356439 7.385852 22.456997 22.480228 22.509754 22.525043 22.567279 22.603232 22.608812 22.619918 22.630047 22.655614 22.661134 22.668593 22.676722 41.404687 41.425674 41.439241 41.465849 191.592286 191.624626 121.097788 121.097887 29.119615 29.119641 29.119272 29.119522 15.957388 15.956065 15.955476 15.956232 15.955694 15.956702 15.957875 15.958613 15.957552 15.956619 15.958668 15.957572 15.957557 18.404572 18.404871 17.467021 17.472478 17.474315 17.467073 17.472903 17.475065 2.558674 2.612020 2.843735 2.855187 1.493361 1.548730 1.354544 1.596635 1.410175 1.406681 1.978872 2.074839 1.680535 1.411256 1.854658 1.807535 1.350226 1.332244 1.648678 1.320371 1.209421 1.071472 1.294097 1.149550 1.234634 1.466506 1.505679 1.446666 1.485051 1.644181 1.461464 1.260890 1.692100 1.639464 1.275217 1.290843 1.289429 1.214428 1.126338 1.283917 1.291123 1.135641 1.155066 1.122023 1.430471 1.466368 1.189498 1.067564 1.194164 1.054426 2.133965 2.200725 2.164337 2.325417 2.135642 2.282956 2.323511 2.100653 2.776682 2.746825 2.693353 2.907711 2.603139 2.613967 2.698422 2.666372 1.273112 1.075564 1.068336 1.096038 1.136282 1.190416 1.101145 1.115992 1.162156 1.229907 1.032772 1.091309 1.053883 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0.51082 0.27974 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 S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.919703 0.899599 -0.556371 -0.538792 -0.561075 -0.568364 -0.363332 -0.408710 -0.401818 -0.337457 -0.344678 -0.498154 -0.485429 -0.352359 -0.352049 -0.646385 -0.637751 -0.699406 -0.697253 0.223154 0.295731 0.270878 0.287197 0.254076 0.192401 0.188611 0.203642 0.315144 0.282021 0.268185 0.253719 0.184063 0.214030 0.206196 0.209037 0.245542 0.259904 0.232026 0.257394 0.259820 0.231667 0.224955 0.207006 0.218433 0.210479 0.225323 0.209446 0.00000 -2.22548218e+00 -3.42816027e-02 7.11013472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6566 -0.0871 1.8072 5.9389 -133.7774 -138.1027 -134.5258 7.1855 -8.6386 -2.8516 1.6912 -2.6340 0.9428 7.1855 -8.6386 -2.8516 -27.6302 -51.9956 28.1742 -0.9227 34.6004 -14.1926 -43.2477 9.8047 8.5214 -34.9764 -3715.3392 -3736.9800 -2015.7112 3.8481 -27.0426 -85.0401 -118.8638 29.8627 -108.6133 -1186.3039 -933.1444 -907.4281 -60.4737 -48.6769 -53.9220 0 -1607.7062557 4.982E-9 1.359E-5 1.2573816,-1.9583468,0.7009652,5.3422301,-6.4226233,-2.1200617 C01 [X(C13H28O4S2)] -2.2254822 -0.0342816 0.7110135 @ 0.000014250 -0.000021346 -0.000079627 0.000045102 0.000000350 0.000020701 0.000001103 0.000022511 0.000051629 0.000024189 -0.000023557 0.000028963 -0.000025011 -0.000002402 -0.000016406 -0.000000189 0.000009878 -0.000002890 -0.000071285 0.000013570 0.000015184 0.000016854 0.000002180 0.000000760 0.000022652 -0.000010121 -0.000008985 -0.000000088 -0.000012283 -0.000006566 -0.000011288 -0.000001384 -0.000013244 0.000001904 0.000005389 0.000016140 0.000005272 -0.000009169 -0.000010956 -0.000007510 0.000003731 0.000004842 0.000017138 0.000009996 0.000000411 0.000004664 -0.000006537 0.000008102 -0.000000899 -0.000005627 0.000000563 -0.000007131 -0.000004038 -0.000000070 0.000001330 0.000004987 -0.000005526 -0.000006128 -0.000002937 -0.000005203 -0.000005177 -0.000004284 0.000002002 0.000004845 0.000007687 0.000004116 -0.000003379 -0.000004801 0.000005312 -0.000006963 -0.000003255 0.000006357 -0.000003683 0.000002532 -0.000000625 -0.000000507 -0.000003578 -0.000001806 0.000000388 0.000003533 -0.000000140 0.000006404 0.000003094 -0.000004165 0.000007954 -0.000001164 0.000004962 -0.000014349 0.000000662 0.000001456 -0.000002411 0.000008105 0.000004014 -0.000008928 0.000001453 -0.000003166 -0.000007685 -0.000004033 0.000002790 0.000000910 0.000005449 -0.000004231 0.000004635 0.000003004 -0.000007040 0.000009014 -0.000005963 0.000006595 0.000007124 -0.000005638 0.000004161 0.000008222 -0.000004361 0.000005995 0.000000679 0.000003061 0.000001647 0.000001238 0.000004662 -0.000000568 -0.000002221 0.000004725 -0.000000790 -0.000005994 -0.000000887 0.000000012 -0.000008130 -0.000000813 -0.000003032 -0.000009822 -0.000002843 -0.000000675 0.000001460 0.000007967 -0.000005982 0.000001853 0.000007426 -0.000008629 -0.000000407 0.000005065 -0.000006392 284.2666999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000270317 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C13H28O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2666999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21151.inp" -scrdir="/scratch/" chk=000270317-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 000270317 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000369 0.000109 0.075295 0.025000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.875109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.4769126689 262 592 262 85 85 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 47 47 47 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 0 284.2666999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215259 0.000000 1.643090 4.442798 0.000000 1.636309 4.000472 2.816806 0.000000 3.315478 1.642495 4.869688 3.543835 0.000000 3.847137 1.644483 4.695319 5.047558 2.833817 0.000000 2.098446 2.006973 2.959995 3.010330 2.961183 2.936115 0.000000 2.878489 2.886326 3.785366 2.989821 3.431984 4.212447 1.516709 0.000000 2.902769 2.882541 2.979381 4.173062 4.200640 3.062563 1.511067 2.661561 0.000000 3.359175 4.342330 3.699977 3.291153 4.869746 5.486539 2.570874 1.553428 3.180451 0.000000 4.377039 3.569902 4.436493 5.464305 5.081095 3.722430 2.588637 3.206754 1.550920 3.634464 0.000000 1.966832 3.365226 2.912826 2.938686 3.106727 3.436398 3.361213 4.437574 4.003974 5.244303 5.471500 0.000000 4.952059 1.963783 6.114261 5.468506 2.877097 2.919692 3.246075 3.460023 3.921163 4.924733 3.828345 5.317048 0.000000 4.672123 5.423778 5.114825 4.158580 5.735287 6.750417 3.924818 2.554640 4.642111 1.545088 4.832299 6.519727 5.631893 0.000000 5.395998 4.922156 5.026900 6.630447 6.470474 4.688070 3.932110 4.630415 2.555551 4.747159 1.546767 6.399270 5.219276 5.936248 0.000000 2.829066 4.872637 3.121414 3.600952 4.570040 4.775300 4.617936 5.640618 5.051514 6.164786 6.581459 1.522302 6.830622 7.435733 7.303545 0.000000 6.015033 2.818462 7.235854 6.560850 3.372148 3.238285 4.547232 4.919808 5.137634 6.419293 5.056406 5.933309 1.525120 7.113763 6.291448 7.430147 0.000000 5.614207 6.822369 5.684917 5.078150 7.166588 8.038697 5.135017 3.938689 5.597264 2.565295 5.745949 7.551953 7.107724 1.543308 6.570515 8.261831 8.608353 0.000000 6.819110 5.942387 6.530752 7.949892 7.533447 5.739491 5.154754 5.610975 3.940491 5.702435 2.570086 7.834489 5.767442 6.639518 1.543033 8.808733 6.741121 7.207546 0.000000 3.897187 3.014980 4.777679 4.045121 3.747105 4.355962 2.154802 1.111121 3.029250 2.179082 3.042890 5.282567 2.905881 2.763332 4.526838 6.583989 4.418645 4.205889 5.239467 0.000000 2.876921 3.010818 4.103983 2.464145 2.982016 4.519935 2.148576 1.109000 3.551991 2.174846 4.250136 4.273050 3.659687 2.771313 5.696716 5.473081 4.982732 4.207029 6.692780 1.795571 0.000000 3.097222 2.856253 3.125446 4.591369 4.207727 2.441646 2.144837 3.554706 1.107970 4.218377 2.177619 3.643846 4.119380 5.699387 2.816375 4.641967 5.077499 6.665840 4.235107 3.924285 4.293205 0.000000 2.833798 3.825340 2.346149 4.077214 4.943910 4.011602 2.119604 3.011141 1.109871 2.998142 2.196461 4.192265 4.962622 4.511219 2.744315 4.964734 6.220038 5.202236 4.208701 3.582894 3.887950 1.772072 0.000000 2.845250 4.673137 2.992937 2.647809 5.013708 5.721439 2.823119 2.184762 3.435775 1.105137 4.243737 4.805485 5.609931 2.173303 5.228317 5.505720 7.044334 2.794656 6.355936 3.092412 2.507568 4.345771 2.999177 0.000000 3.852672 4.684575 3.825469 4.147712 5.514145 5.592531 2.823120 2.199842 2.872883 1.107704 3.028134 5.705136 5.174704 2.182183 3.904018 6.586326 6.681528 2.795065 4.795348 2.547344 3.100187 3.962315 2.553100 1.782071 0.000000 4.845761 3.214724 5.169083 5.917175 4.815877 3.254745 2.910138 3.562169 2.193055 4.336726 1.109084 5.659890 3.089018 5.426150 2.168907 6.903374 4.159413 6.501357 2.780426 3.171319 4.488442 2.490134 3.109645 5.023012 3.896688 0.000000 4.663108 4.006969 4.781105 5.467724 5.368872 4.526441 2.810610 2.861679 2.201569 3.041267 1.107916 6.026947 3.990384 4.007914 2.178870 7.152803 5.365854 4.879957 2.801904 2.516497 3.952493 3.102872 2.609248 3.847956 2.352644 1.785991 0.000000 2.437829 3.221130 3.749044 2.876345 2.441414 3.596608 3.610817 4.454737 4.562123 5.434575 5.930716 1.099653 5.052654 6.542471 7.031884 2.241964 5.553302 7.689887 8.390297 5.232100 4.049361 4.312094 4.891517 5.075442 6.052784 5.993547 6.390771 0.000000 2.475815 2.957367 3.220355 3.754304 3.123883 2.560183 3.240478 4.557888 3.595285 5.485391 4.964288 1.103325 4.890929 6.852028 5.799475 2.223501 5.397778 7.937996 7.197773 5.252693 4.591903 2.983471 3.957913 5.208990 5.784145 5.033068 5.677802 1.810509 0.000000 5.018325 2.459605 6.286699 5.205726 2.904727 3.784402 3.395638 3.136341 4.345337 4.576800 4.297206 5.597376 1.101048 5.023064 5.782955 7.100758 2.218390 6.542180 6.314675 2.489208 3.128026 4.750511 5.274839 5.310187 4.991760 3.737799 4.196391 5.210223 5.376708 0.000000 5.211165 2.483538 6.130061 5.890407 3.755030 3.125418 3.257505 3.503310 3.543804 4.785645 3.058231 5.774196 1.101070 5.537754 4.357442 7.241588 2.219647 6.918073 4.743389 2.800196 4.006389 3.812770 4.593623 5.572066 4.802758 2.196878 3.212935 5.697175 5.255221 1.824446 0.000000 5.349529 5.474753 5.880284 4.965131 5.910720 6.820868 4.200644 2.780411 4.851644 2.185217 4.716775 7.105799 5.291732 1.110200 5.849579 8.160115 6.756826 2.182616 6.324653 2.524735 3.103973 5.923042 4.905004 3.092615 2.544673 5.165873 3.766513 7.077772 7.314789 4.631076 5.106101 0.000000 4.664156 5.465430 5.355079 3.797604 5.453248 6.921580 4.192839 2.769434 5.190041 2.174357 5.563460 6.396219 5.726467 1.108115 6.788293 7.302261 7.125346 2.179734 7.562272 3.081326 2.523371 6.170985 5.131421 2.511500 3.091465 6.053122 4.833542 6.258444 6.858439 4.987592 5.840231 1.778740 0.000000 5.336289 5.504244 4.678368 6.521679 6.942394 5.372974 4.164635 4.765063 2.781350 4.539137 2.177905 6.522519 6.000352 5.730116 1.108443 7.259302 7.176286 6.132135 2.183265 4.832593 5.837113 3.173852 2.508730 4.877687 3.586395 3.084388 2.525040 7.239605 6.050572 6.450564 5.209121 5.784057 6.641576 0.000000 5.475705 4.946806 5.052234 6.881456 6.510534 4.348819 4.216879 5.201260 2.760586 5.476021 2.177355 6.165667 5.439337 6.783725 1.107947 6.992934 6.324410 7.472548 2.182322 5.193481 6.196532 2.565229 3.008347 5.830409 4.730890 2.519866 3.090404 6.872866 5.433409 6.156364 4.652278 6.768056 7.559607 1.774675 0.000000 3.050882 5.446285 3.397005 3.315866 4.911081 5.614341 5.050317 5.829489 5.663316 6.219897 7.206808 2.186638 7.357813 7.346740 8.004074 1.102998 8.024281 8.088470 9.510830 6.841362 5.510225 5.427657 5.484058 5.444867 6.764453 7.591685 7.647547 2.562095 3.136640 7.476539 7.828612 8.160565 7.092919 7.879911 7.803596 0.000000 2.975430 5.263986 2.660631 3.993137 5.264275 5.017969 4.707361 5.806620 4.834736 6.135845 6.356166 2.182001 7.213196 7.493012 6.870900 1.103233 7.910915 8.180765 8.404712 6.764062 5.824523 4.391150 4.563969 5.430499 6.395967 6.799500 6.968173 3.139976 2.581511 7.545619 7.469413 8.244268 7.502168 6.711911 6.515813 1.793404 0.000000 3.824410 5.361564 4.156256 4.578884 4.977818 5.039669 5.438889 6.537409 5.828499 7.182682 7.312590 2.143541 7.297144 8.456825 7.993051 1.106655 7.691850 9.336359 9.474633 7.416234 6.341496 5.266338 5.844251 6.574426 7.593581 7.522247 7.970382 2.636428 2.554806 7.647334 7.764044 9.136792 8.296662 8.029801 7.565854 1.789992 1.791651 0.000000 6.028352 2.994292 7.399332 6.405293 2.976146 3.543322 4.867477 5.200320 5.679063 6.746769 5.838191 5.740374 2.180524 7.394659 7.139151 7.210931 1.103241 8.922552 7.714287 4.841673 5.031181 5.589779 6.713986 7.268681 7.162760 5.040011 6.134332 5.180354 5.325054 2.539723 3.126907 7.126310 7.244742 7.957937 7.144660 7.728027 7.828849 7.397139 0.000000 6.160071 2.985967 7.242527 6.941830 3.769391 2.799782 4.756485 5.419298 5.085647 6.883322 5.007701 5.871571 2.181159 7.749987 6.057591 7.307672 1.103223 9.199693 6.518179 5.008050 5.601782 4.807495 6.185394 7.448800 7.031790 4.049005 5.521832 5.624232 5.162917 3.125085 2.558970 7.447108 7.847097 7.000386 5.910008 8.026275 7.718220 7.472409 1.794333 0.000000 6.985403 3.821990 8.183620 7.453694 4.357590 4.263266 5.382226 5.564306 5.916188 7.004310 5.593720 7.017022 2.155938 7.536171 6.777669 8.521005 1.106095 9.018980 6.997392 4.884820 5.653319 5.941180 7.000108 7.737488 7.224377 4.629993 5.781970 6.621541 6.490726 2.596673 2.580822 7.030611 7.569288 7.709352 6.889791 9.094668 8.989236 8.796705 1.790139 1.792269 0.000000 5.359837 7.074154 5.285431 4.723009 7.302305 8.237410 5.302037 4.262416 5.779111 2.826476 6.177718 7.291449 7.631399 2.195198 6.950284 7.817656 9.117385 1.105539 7.754689 4.774568 4.423518 6.780916 5.233955 2.603129 3.151259 7.007140 5.444867 7.478077 7.787109 7.106166 7.514625 3.107074 2.539735 6.408242 7.762321 7.542604 7.699622 8.912452 9.357785 9.664335 9.630767 0.000000 5.968366 7.085970 5.815650 5.709314 7.656901 8.155784 5.310460 4.273697 5.475754 2.835777 5.424849 7.924737 7.316166 2.200486 6.030678 8.626928 8.838297 1.106440 6.546674 4.440150 4.785285 6.554873 5.008482 3.167861 2.612395 6.255671 4.521168 8.181381 8.194602 6.867368 6.962970 2.551917 3.108382 5.506130 6.988314 8.557539 8.425029 9.702279 9.273524 9.347282 9.219506 1.785977 0.000000 6.570450 7.624038 6.738804 5.873919 7.868227 8.928252 6.063320 4.750071 6.607185 3.529158 6.665573 8.474629 7.737096 2.200308 7.514428 9.203191 9.207293 1.105206 8.027607 4.883852 4.887302 7.685826 6.275088 3.806879 3.813166 7.348275 5.732253 8.523004 8.895263 7.061419 7.579698 2.526911 2.526324 7.113217 8.456003 8.968600 9.180127 10.269821 9.491074 9.882272 9.529288 1.786479 1.787170 0.000000 7.158552 5.771860 7.073224 8.299161 7.391744 5.477850 5.359311 5.859477 4.268025 6.208361 2.842108 7.993746 5.345321 7.118133 2.199102 9.074587 6.132487 7.853570 1.106431 5.356131 6.883952 4.432693 4.777885 6.932233 5.419390 2.598042 3.176242 8.463657 7.270817 5.988564 4.282172 6.702633 7.964722 3.110048 2.545925 9.829592 8.764930 9.658624 7.163616 5.846100 6.288707 8.459186 7.278358 8.633356 0.000000 7.588351 6.901880 7.111527 8.787903 8.502950 6.546665 6.075240 6.599521 4.750028 6.576513 3.532365 8.555086 6.817308 7.527947 2.199118 9.413819 7.727100 7.954190 1.104913 6.295706 7.691058 4.928576 4.867586 7.146433 5.605481 3.796857 3.813726 9.195189 7.887295 7.402355 5.798881 7.259866 8.489470 2.525879 2.529825 10.146361 8.908178 10.052770 8.706186 7.418470 7.983598 8.449077 7.204246 8.782032 1.785447 0.000000 7.048512 6.252575 6.808906 7.996535 7.770288 6.322799 5.312145 5.464979 4.278143 5.387098 2.836367 8.271584 5.909006 6.106347 2.199466 9.282061 7.004074 6.574670 1.106457 4.994037 6.551673 4.811486 4.476697 6.141829 4.441803 3.144209 2.615469 8.762283 7.744053 6.281597 4.874767 5.689457 7.084181 2.552694 3.109615 9.889474 8.913318 10.028220 7.971207 6.945712 7.172610 7.222212 5.852876 7.305642 1.787453 1.785870 0.000000 C13H28O4S2 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 0 284.2666999999998 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16,17)(18,19)/CRV:14.1,15.1,16.1,17.1/rA:47SSO1O1O1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s8;s9;s1;s2;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582295 0.2472918 0.1912979 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= 15931 NPrTT= 76726 LenC2= 14122 LenP2D= 41917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.58D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1606.53630128340 -1606.66623528379 -0.129934000394 -1604.56097826613 2.105257017658 -1606.74165873981 -2.180680473678 -1606.99238767510 -0.250728935288 -1607.26220202595 -0.269814350852 -1607.33957261457 -0.077370588613 -1607.65637592266 -0.316803308091 -1607.65668465101 -0.000308728352 -1607.69727799182 -0.040593340809 -1607.70529296813 -0.008014976315 -1607.70582164534 -0.000528677206 -1607.70586982090 -0.000048175563 -1607.70590580954 -0.000035988636 -1607.70591248248 -0.000006672939 -1607.70627378093 -0.000361298454 -1607.70627295553 0.000000825399 -1607.70627404407 -0.000001088541 -1607.70627452497 -0.000000480897 -1607.70627462732 -0.000000102346 -1607.70627465517 -0.000000027857 -1607.70627465661 -0.000000001439 -1607.70627465692 -0.000000000309 -1607.70627465686 0.000000000064 -1607.70627465687 -0.000000000013 -1607.70627466 25 1.601415712476e+03 -7.793917200663e+03 2.579318300861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.23D+02 8.00D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.94D+02 3.89D+00. 141 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.38D-01 1.31D-01. 141 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.29D-04 1.10D-03. 66 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 7.00D-09 6.00D-06. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.46D-13 8.22D-08. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.25D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.546 7.422 227.406 -7.410 -11.408 198.211 411.911 26.486 437.180 12.016 5.615 444.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4907.800S 2018-03-17T06:23:22.000+01:00 -88.28219 -88.26722 -18.76608 -18.76268 -18.75457 -18.75408 -9.99987 -9.96982 -9.94646 -9.92890 -9.92124 -9.91981 -9.91674 -9.90518 -9.90389 -9.90294 -9.89856 -9.89308 -9.88415 -7.87506 -7.85984 -5.89511 -5.89283 -5.89193 -5.88007 -5.87766 -5.87652 -0.96378 -0.95007 -0.87314 -0.86237 -0.78197 -0.74430 -0.73345 -0.72613 -0.71053 -0.66982 -0.65274 -0.63735 -0.61065 -0.58925 -0.57530 -0.55599 -0.53630 -0.52948 -0.50630 -0.47059 -0.46217 -0.45218 -0.43883 -0.43010 -0.42265 -0.41730 -0.41235 -0.41029 -0.39308 -0.38724 -0.38604 -0.38254 -0.37909 -0.37274 -0.36777 -0.36241 -0.35728 -0.35138 -0.34588 -0.34556 -0.33300 -0.32557 -0.32307 -0.31896 -0.31206 -0.30582 -0.30475 -0.29647 -0.29448 -0.28750 -0.25076 -0.24430 -0.24141 -0.23728 -0.23284 -0.23045 -0.22369 -0.22199 -0.10080 -0.08764 -0.04157 -0.03462 -0.02726 -0.00721 0.00279 0.01338 0.04484 0.06561 0.07207 0.08198 0.08602 0.09724 0.10190 0.10427 0.10736 0.11176 0.11933 0.12672 0.13747 0.13900 0.14457 0.15097 0.15416 0.15666 0.15845 0.16072 0.16441 0.16523 0.16777 0.17116 0.17723 0.17983 0.18258 0.18402 0.18873 0.19139 0.19350 0.19917 0.20653 0.21559 0.21732 0.22185 0.23182 0.24169 0.24996 0.25196 0.25766 0.26204 0.26510 0.26750 0.27224 0.27433 0.27610 0.28336 0.28531 0.29542 0.29812 0.30281 0.31255 0.31725 0.32728 0.33402 0.34436 0.35244 0.36314 0.37485 0.38464 0.39396 0.40016 0.41948 0.43529 0.44740 0.45234 0.46528 0.48241 0.48575 0.49663 0.49983 0.52053 0.53350 0.54663 0.56612 0.58863 0.59568 0.61817 0.61938 0.63896 0.65962 0.68364 0.69198 0.70812 0.72504 0.74479 0.75901 0.76973 0.77951 0.78891 0.81206 0.82490 0.83142 0.83982 0.85680 0.86259 0.86994 0.88345 0.90953 0.91146 0.93516 0.94184 0.94874 0.96486 0.98352 1.00196 1.00697 1.02372 1.02931 1.03198 1.04033 1.05699 1.06552 1.07253 1.07918 1.08128 1.08409 1.09167 1.09953 1.10734 1.11383 1.11937 1.14108 1.15694 1.16533 1.17738 1.19770 1.20696 1.21864 1.23711 1.24736 1.26459 1.28284 1.29864 1.33715 1.38159 1.42212 1.44320 1.48159 1.49789 1.62270 5.12141 5.14154 5.15601 5.16642 5.25147 5.26738 7.35642 7.38584 22.45700 22.48023 22.50976 22.52505 22.56728 22.60323 22.60881 22.61992 22.63005 22.65562 22.66114 22.66860 22.67673 41.40469 41.42568 41.43925 41.46586 191.59228 191.62462 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 S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.919802 0.899582 -0.556432 -0.538753 -0.561059 -0.568346 -0.363591 -0.408968 -0.401760 -0.337338 -0.344498 -0.498194 -0.485320 -0.352460 -0.352032 -0.646425 -0.637637 -0.699351 -0.697326 0.223219 0.295829 0.270901 0.287173 0.254068 0.192403 0.188553 0.203620 0.315151 0.282057 0.268154 0.253693 0.184081 0.214060 0.206183 0.209031 0.245541 0.259921 0.232029 0.257362 0.259775 0.231646 0.224946 0.206992 0.218425 0.210491 0.225337 0.209462 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 S S O O O O C C C C C C C C C C C C C 0.919802 0.899582 -0.556432 -0.538753 -0.561059 -0.568346 -0.363591 0.110080 0.156314 0.109134 0.047676 0.099014 0.036528 0.045680 0.063183 0.091067 0.111147 -0.048988 -0.052036 0.00000 1.65945366e+00 1.54836276e+00 -5.54924293e-01 2.29546285e+02 7.42229836e+00 2.27406447e+02 -7.40968325e+00 -1.14084663e+01 1.98210840e+02 -13.2189 -0.0018 -0.0013 0.0009 4.0768 6.7021 21.8037 27.1189 33.5215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9056 26.7942 33.0003 40.1799 51.1575 54.2215 62.3884 77.8434 80.4193 86.1458 101.1663 114.2785 128.8333 144.2303 153.4775 166.2054 179.7760 184.0459 189.3564 208.1561 212.6132 219.0205 227.9593 230.9237 232.0368 238.0033 249.1591 265.8806 274.4792 291.7217 330.3688 333.3047 340.4317 404.5806 445.6506 458.1107 471.1168 487.7057 516.3713 566.1918 589.9243 729.9127 732.5486 775.1538 780.1396 782.5721 787.8572 793.8194 799.5638 862.5445 891.9195 893.2612 898.5647 901.3962 925.2703 946.5773 968.9063 969.9441 1011.2574 1024.1667 1032.1009 1057.1954 1061.8532 1066.2707 1069.0234 1069.9541 1090.2132 1099.0366 1114.5355 1138.0529 1206.2479 1217.6601 1225.3233 1232.1154 1234.9184 1243.5450 1257.7521 1262.5379 1269.2458 1290.2394 1293.8978 1294.7631 1312.8324 1331.3447 1343.3127 1350.7852 1358.2255 1390.9407 1391.3100 1393.8096 1394.5788 1417.7686 1427.3033 1433.8235 1439.3914 1456.0418 1457.2047 1458.1349 1467.3031 1473.5050 1474.6025 1477.0633 1478.0852 1480.0796 1482.0374 1485.4897 1487.7229 2955.5487 2963.3633 2964.1844 2971.3058 2974.1439 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