Gaussian 09 GINC-KIMIK2027 CBGUSER 000251781 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.2212999999998 0 1 AuxInfo=1/0/N:23,15,16,20,21,18,19,14,22,17,12,10,9,11,13,5,7,8,6,2,3,4,1/E:(2,3)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,17.1,18.1/rA:43SOOOOOO1O1CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s3;s5s9;s2s4s9;s2s10;s3s4;s6s12;s13;s13;s1;s17;s17;s18;s19;s20s21;s22;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7696.inp" -scrdir="/scratch/" chk=000251781.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 000251781 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 5 6 9 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 6 7 8 17 11 12 9 13 11 13 10 36 14 10 11 24 12 25 26 14 27 15 16 28 29 30 31 32 33 34 35 18 19 20 37 21 38 22 39 22 40 23 41 42 43 1.6974 1.4398 1.4424 1.7113 1.4209 1.4594 1.4311 1.465 1.4286 1.4486 1.4294 0.9804 1.4412 1.5498 1.5545 1.104 1.5509 1.1092 1.1011 1.5282 1.1186 1.5125 1.5155 1.1095 1.1116 1.0959 1.1 1.0989 1.1012 1.0965 1.0975 1.4016 1.4004 1.3932 1.0966 1.3944 1.0969 1.4074 1.0889 1.4058 1.0886 1.491 1.0985 1.1008 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 11 9 11 10 1 3 3 3 10 10 11 5 5 5 9 9 12 2 2 2 4 4 9 2 2 2 10 10 14 3 3 3 4 4 15 6 6 6 12 12 28 13 13 13 30 30 31 13 13 13 33 33 34 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 22 22 22 41 41 42 1 1 1 1 1 1 2 3 4 5 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 7 8 17 8 17 17 12 13 13 36 14 10 11 24 11 24 24 9 12 25 12 25 25 4 9 26 9 26 26 10 14 27 14 27 27 4 15 16 15 16 16 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 23 23 41 42 43 42 43 43 106.0287 105.4509 99.1871 120.2769 111.27 112.0211 111.7796 110.1783 111.511 110.3691 116.9395 109.5984 105.4098 106.4021 105.5742 113.4623 116.0352 108.6615 108.3229 110.4187 105.3603 111.6468 112.2241 109.4769 108.0661 106.2466 104.7162 106.3095 121.6663 106.7292 105.7766 105.8955 115.8323 110.9504 110.9453 104.138 107.3718 109.9583 107.9698 110.5197 116.1583 103.8029 108.8868 109.816 112.6455 110.9848 110.4716 111.9421 110.8631 110.725 107.4173 108.553 107.1545 111.4186 111.2251 111.3414 108.1031 106.4119 108.1361 120.0211 120.1142 119.8646 120.1582 120.0669 119.7738 120.2193 119.9943 119.7853 120.1273 119.9101 119.9627 120.0763 119.8061 120.1175 119.5542 119.7664 120.679 113.1519 111.5134 111.1859 106.9169 106.8891 106.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 17 6 6 7 7 8 8 12 12 12 11 11 11 13 13 13 9 9 9 13 13 13 11 11 11 36 36 36 1 1 1 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 5 5 5 9 9 9 25 25 25 2 2 2 10 10 10 27 27 27 3 3 3 4 4 4 16 16 16 3 3 3 4 4 4 15 15 15 1 1 19 19 1 1 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 40 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 6 6 6 17 17 17 17 17 17 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 13 13 13 10 10 10 14 14 14 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 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 14 14 14 18 19 18 19 18 19 4 9 26 10 14 27 10 11 24 4 15 16 2 9 26 3 15 16 9 12 25 12 28 29 5 12 25 5 12 25 5 12 25 2 4 26 2 4 26 2 4 26 2 14 27 2 14 27 2 14 27 6 28 29 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 23 21 23 20 23 20 23 41 42 43 41 42 43 87.3327 -41.2504 -157.2755 85.3756 -94.608 -163.3329 16.6835 -25.5113 154.505 -101.2991 12.2032 144.2872 -16.6669 -140.5657 101.6142 -99.2458 13.943 137.7046 -20.2795 -134.62 98.148 104.8197 -10.8373 -140.8071 19.1107 133.0258 -98.9314 92.1857 -153.8377 -30.5787 172.7367 -67.0587 54.0182 -137.9424 106.1524 -15.9223 108.9754 -6.9299 -129.0045 -19.1724 -135.0777 102.8477 -118.6396 -2.0058 118.2022 -2.662 113.9718 -125.8203 123.9328 -119.4334 0.7745 -102.1482 15.2991 142.9343 13.989 131.4363 -100.9284 135.69 -106.8627 20.7726 -120.8726 121.5037 -2.9609 121.1514 3.5276 -120.9369 -6.4864 -124.1101 111.4254 -80.2128 39.7135 158.5093 168.0394 -72.0343 46.7615 43.2992 163.2255 -77.9787 -76.6296 44.0621 164.743 37.7882 158.4799 -80.8392 161.2124 -78.0959 42.585 -179.9219 0.468 0.0618 -179.5484 179.9193 -0.4775 -0.0643 179.5388 0.0423 -179.9383 179.6536 -0.327 -0.0374 179.8874 -179.6414 0.2834 -0.1432 -179.9157 179.8374 0.0649 0.1406 179.9111 -179.7839 -0.0135 -176.4069 -55.8279 63.2879 3.8232 124.4022 -116.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83978 LenC2= 13528 LenP2D= 41248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.21D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00201 0.00218 0.00401 0.00444 0.00497 0.00685 0.00797 0.00991 0.01239 0.01547 0.01556 0.01881 0.02025 0.02075 0.02089 0.02122 0.02127 0.02128 0.02422 0.03338 0.03631 0.04475 0.04553 0.04924 0.05185 0.05303 0.05662 0.05834 0.05845 0.05850 0.05916 0.06117 0.06268 0.06475 0.06879 0.07180 0.07308 0.07578 0.08340 0.08992 0.09262 0.09909 0.10324 0.11187 0.11516 0.11933 0.13001 0.14211 0.14590 0.15558 0.15759 0.15857 0.15916 0.15971 0.15991 0.15999 0.16000 0.16003 0.16008 0.16017 0.16032 0.16070 0.16088 0.16823 0.17326 0.18062 0.19411 0.19433 0.20707 0.21794 0.22026 0.22995 0.23249 0.23597 0.24826 0.24992 0.25327 0.25524 0.26949 0.29407 0.30368 0.30939 0.31412 0.31897 0.32483 0.32727 0.32774 0.33067 0.33331 0.33405 0.33537 0.33585 0.33617 0.33683 0.33707 0.33815 0.33871 0.34007 0.34028 0.34057 0.34071 0.34150 0.34533 0.34946 0.34968 0.35520 0.35779 0.36860 0.38281 0.39986 0.40344 0.41252 0.41837 0.42480 0.43468 0.44963 0.45395 0.45900 0.47270 0.51470 0.64071 0.99062 RFO step: Lambda=-1.17003457D-08. 1 2 0.00122338 0.00000082 0.00000042 0.00000004 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 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 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 3.59240 3.05333 3.06702 3.53223 2.79788 2.80485 2.79317 2.82795 2.73022 2.81671 2.76557 1.88487 2.80636 2.89827 2.92898 2.08309 2.94514 2.08934 2.07656 2.91208 2.09199 2.88804 2.89433 2.08333 2.09005 2.08505 2.08266 2.08549 2.08192 2.08596 2.08528 2.65536 2.65094 2.66434 2.06811 2.67020 2.06829 2.68842 2.07111 2.68195 2.06985 2.86618 2.08344 2.08987 2.08934 1.90771 1.84843 1.69504 2.10913 1.91732 1.93871 1.92064 1.91493 1.90044 1.86728 1.99258 1.90717 1.81507 1.93801 1.85394 1.95177 1.99068 1.86471 1.97617 1.93925 1.80384 1.93825 1.93603 1.97482 1.85406 1.88198 1.84165 1.86170 2.05342 1.86304 1.85303 1.90859 1.98085 1.91769 1.93705 1.83503 1.91552 1.89909 1.87788 1.93240 1.99701 1.86380 1.90093 1.92039 1.92027 1.93058 1.92667 1.92110 1.92058 1.92059 1.90137 1.90020 1.89964 1.92478 1.91900 1.91883 1.90907 1.89145 1.90031 2.06515 2.05576 2.16222 2.04902 2.11036 2.12361 2.04909 2.10796 2.12603 2.11670 2.08032 2.08617 2.11642 2.07929 2.08748 2.07289 2.09943 2.11086 1.94975 1.93818 1.93980 1.88183 1.88293 1.86802 1.68158 -0.61631 -2.61230 1.48809 -1.66434 -2.81355 0.31720 -0.43404 2.69671 -2.07410 -0.06157 2.15444 -0.23621 -2.35469 1.83749 -2.22676 -0.25298 1.89542 -0.00971 -2.02486 2.06098 1.56681 -0.45311 -2.64992 0.29551 2.33651 -1.75267 -3.04067 -1.06657 1.12580 2.35308 -1.85701 0.25706 -2.71504 1.47914 -0.59770 1.61988 -0.46912 -2.54596 -0.56216 -2.65116 1.55518 -1.67185 0.42921 2.50241 0.33989 2.44095 -1.76903 2.49781 -1.68432 0.38889 -1.57567 0.45955 2.63974 0.43504 2.47026 -1.63273 2.51341 -1.73455 0.44565 2.79942 0.73897 -1.39430 0.75834 -1.30211 2.84780 -1.41140 2.81133 0.67806 -1.13814 0.95756 3.05080 -3.12588 -1.03019 1.06305 1.00224 3.09794 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0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00010 -0.00009 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00035 0.00038 0.00036 -0.00021 -0.00022 -0.00025 -0.00026 -0.00022 -0.00023 -0.00016 -0.00017 -0.00016 0.00018 0.00022 0.00020 -0.00026 -0.00027 -0.00028 0.00029 0.00029 0.00027 0.00001 0.00003 0.00004 -0.00020 -0.00018 -0.00020 0.00018 0.00019 0.00019 -0.00063 -0.00060 -0.00069 -0.00003 -0.00005 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00002 0.00016 0.00014 0.00013 0.00011 0.00009 0.00008 0.00015 0.00013 0.00012 -0.00015 -0.00016 -0.00013 -0.00011 -0.00012 -0.00009 -0.00018 -0.00019 -0.00016 -0.00008 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 -0.00009 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00013 0.00014 0.00014 0.00013 0.00014 0.00013 0.00010 0.00011 0.00011 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00005 0.00002 -0.00007 0.00001 -0.00005 -0.00008 0.00001 -0.00002 0.00006 0.00012 -0.00002 0.00004 0.00000 -0.00006 0.00003 -0.00003 0.00041 0.00043 0.00043 0.00047 0.00049 0.00049 0.00011 0.00000 -0.00002 -0.00001 -0.00011 0.00002 -0.00002 0.00003 0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 -0.00005 -0.00007 -0.00008 0.00000 0.00007 0.00002 -0.00001 0.00002 0.00002 0.00006 -0.00007 -0.00002 0.00005 0.00001 0.00003 0.00000 0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 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-0.00020 0.00001 0.00013 0.00011 0.00002 0.00014 0.00012 -0.00002 0.00011 0.00008 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00009 0.00009 0.00010 0.00008 0.00008 0.00009 0.00008 0.00008 0.00009 -0.00002 -0.00001 0.00000 0.00002 0.00005 0.00004 0.00003 0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00010 0.00000 0.00005 -0.00001 -0.00007 0.00000 -0.00005 0.00063 0.00066 0.00066 0.00069 0.00072 0.00072 3.59251 3.05333 3.06701 3.53221 2.79778 2.80488 2.79316 2.82798 2.73029 2.81667 2.76556 1.88489 2.80638 2.89827 2.92898 2.08310 2.94516 2.08934 2.07657 2.91205 2.09199 2.88804 2.89433 2.08333 2.09005 2.08504 2.08267 2.08549 2.08192 2.08596 2.08528 2.65537 2.65093 2.66433 2.06811 2.67020 2.06829 2.68842 2.07111 2.68194 2.06985 2.86619 2.08344 2.08986 2.08935 1.90784 1.84838 1.69497 2.10906 1.91731 1.93879 1.92066 1.91492 1.90046 1.86730 1.99264 1.90711 1.81504 1.93806 1.85394 1.95180 1.99067 1.86478 1.97616 1.93924 1.80383 1.93822 1.93602 1.97481 1.85407 1.88204 1.84163 1.86166 2.05341 1.86306 1.85302 1.90855 1.98080 1.91770 1.93711 1.83504 1.91555 1.89905 1.87788 1.93240 1.99702 1.86392 1.90074 1.92040 1.92032 1.93061 1.92665 1.92110 1.92060 1.92059 1.90137 1.90020 1.89963 1.92475 1.91901 1.91883 1.90908 1.89145 1.90031 2.06513 2.05579 2.16221 2.04903 2.11036 2.12359 2.04909 2.10795 2.12603 2.11669 2.08033 2.08617 2.11643 2.07928 2.08748 2.07289 2.09943 2.11085 1.94975 1.93819 1.93979 1.88185 1.88291 1.86802 1.68201 -0.61584 -2.61187 1.48739 -1.66506 -2.81414 0.31659 -0.43468 2.69605 -2.07429 -0.06177 2.15428 -0.23597 -2.35440 1.83774 -2.22708 -0.25334 1.89506 -0.00930 -2.02446 2.06138 1.56690 -0.45302 -2.64979 0.29520 2.33623 -1.75293 -3.04053 -1.06641 1.12594 2.35160 -1.85846 0.25547 -2.71502 1.47915 -0.59766 1.61996 -0.46906 -2.54587 -0.56210 -2.65112 1.55526 -1.67168 0.42936 2.50250 0.33998 2.44102 -1.76903 2.49794 -1.68420 0.38893 -1.57593 0.45927 2.63952 0.43486 2.47006 -1.63288 2.51319 -1.73481 0.44545 2.79943 0.73910 -1.39420 0.75836 -1.30198 2.84792 -1.41142 2.81143 0.67814 -1.13814 0.95757 3.05080 -3.12591 -1.03020 1.06302 1.00221 3.09792 -1.09204 -1.08453 1.02206 3.11403 0.92391 3.03050 -1.16071 3.04938 -1.12721 0.96476 3.13124 0.01110 0.00122 -3.11891 -3.13326 -0.00760 -0.00318 3.12247 0.00546 -3.13718 3.12542 -0.01722 -0.00149 3.14029 -3.12697 0.01481 -0.00989 3.13596 3.13275 -0.00459 0.00782 -3.13805 -3.13395 0.00336 3.11431 -1.06725 1.01024 -0.02293 2.07869 -2.12701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.006495 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.031130e-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 1 1 1 1 2 2 3 3 4 4 5 5 6 9 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 6 7 8 17 11 12 9 13 11 13 10 36 14 10 11 24 12 25 26 14 27 15 16 28 29 30 31 32 33 34 35 18 19 20 37 21 38 22 39 22 40 23 41 42 43 1.901 1.6158 1.623 1.8692 1.4806 1.4843 1.4781 1.4965 1.4448 1.4905 1.4635 0.9974 1.4851 1.5337 1.5499 1.1023 1.5585 1.1056 1.0989 1.541 1.107 1.5283 1.5316 1.1024 1.106 1.1034 1.1021 1.1036 1.1017 1.1038 1.1035 1.4052 1.4028 1.4099 1.0944 1.413 1.0945 1.4226 1.096 1.4192 1.0953 1.5167 1.1025 1.1059 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 11 9 11 10 1 3 3 3 10 10 11 5 5 5 9 9 12 2 2 2 4 4 9 2 2 2 10 10 14 3 3 3 4 4 15 6 6 6 12 12 28 13 13 13 30 30 31 13 13 13 33 33 34 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 22 22 22 41 41 42 1 1 1 1 1 1 2 3 4 5 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 7 8 17 8 17 17 12 13 13 36 14 10 11 24 11 24 24 9 12 25 12 25 25 4 9 26 9 26 26 10 14 27 14 27 27 4 15 16 15 16 16 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 23 23 41 42 43 42 43 43 109.3039 105.9071 97.1186 120.8444 109.8542 111.0802 110.0444 109.7172 108.8869 106.9875 114.1665 109.2729 103.9957 111.0401 106.2227 111.8281 114.0574 106.8401 113.2262 111.1109 103.3522 111.0537 110.9266 113.1489 106.2296 107.8296 105.5185 106.6677 117.6521 106.7444 106.1709 109.3543 113.4946 109.8753 110.9849 105.1393 109.7514 108.8099 107.5947 110.7185 114.4202 106.7878 108.915 110.0304 110.0235 110.614 110.3903 110.0708 110.0412 110.0418 108.9405 108.8732 108.8414 110.2816 109.9505 109.9409 109.3819 108.3719 108.8796 118.3242 117.7866 123.8861 117.3999 120.9145 121.6738 117.404 120.7769 121.8125 121.2778 119.1936 119.5286 121.2619 119.1343 119.6037 118.7679 120.2884 120.9432 111.7126 111.0493 111.1426 107.8211 107.8837 107.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 17 6 6 7 7 8 8 12 12 12 11 11 11 13 13 13 9 9 9 13 13 13 11 11 11 36 36 36 1 1 1 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 5 5 5 9 9 9 25 25 25 2 2 2 10 10 10 27 27 27 3 3 3 4 4 4 16 16 16 3 3 3 4 4 4 15 15 15 1 1 19 19 1 1 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 40 20 20 20 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 6 6 6 17 17 17 17 17 17 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 13 13 13 10 10 10 14 14 14 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 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 14 14 14 18 19 18 19 18 19 4 9 26 10 14 27 10 11 24 4 15 16 2 9 26 3 15 16 9 12 25 12 28 29 5 12 25 5 12 25 5 12 25 2 4 26 2 4 26 2 4 26 2 14 27 2 14 27 2 14 27 6 28 29 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 23 21 23 20 23 20 23 41 42 43 41 42 96.3477 -35.3121 -149.6735 85.2615 -95.3596 -161.2044 18.1745 -24.8689 154.51 -118.8373 -3.5279 123.4404 -13.5339 -134.9135 105.2804 -127.5838 -14.4945 108.5994 -0.5562 -116.0157 118.0855 89.7716 -25.9613 -151.8294 16.9313 133.8721 -100.4204 -174.2175 -61.1101 64.5038 134.8215 -106.3989 14.7285 -155.5605 84.7486 -34.2455 92.8121 -26.8788 -145.8729 -32.2096 -151.9004 89.1055 -95.7898 24.5917 143.3778 19.4743 139.8559 -101.358 143.1141 -96.5043 22.2818 -90.2794 26.3302 151.2462 24.9261 141.5357 -93.5483 144.0081 -99.3823 25.5337 160.395 42.3396 -79.8878 43.4497 -74.6057 163.167 -80.8675 161.0771 38.8497 -65.2104 54.8643 174.798 -179.0999 -59.0253 60.9084 57.4239 177.4986 -62.5677 -62.1444 58.5546 178.4151 52.9312 173.6301 -66.5094 174.712 -64.589 55.2715 179.4079 0.6366 0.0699 -178.7014 -179.5253 -0.438 -0.184 178.9033 0.3152 -179.7474 179.0765 -0.986 -0.0839 179.9275 -179.1611 0.8503 -0.5691 179.6715 179.4937 -0.2657 0.449 -179.7933 -179.5625 0.1953 178.4008 -61.1868 57.8444 -1.3533 119.0591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2212999999998 AuxInfo=1/0/N:23,15,16,20,21,18,19,14,22,17,12,10,9,11,13,5,7,8,6,2,3,4,1/E:(2,3)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,17.1,18.1/rA:43SOOOOOO1O1CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s3;s5s9;s2s4s9;s2s10;s3s4;s6s12;s13;s13;s1;s17;s17;s18;s19;s20s21;s22;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755111 0.000000 7.237139 3.340171 0.000000 6.898897 2.326619 2.298123 0.000000 5.045124 3.232807 3.542423 4.518056 0.000000 1.697359 3.331092 5.576529 5.335603 3.801147 0.000000 1.439843 5.634386 7.696621 7.749482 5.069584 2.510739 0.000000 1.442396 4.687145 7.595907 6.950493 5.369243 2.503203 2.499568 0.000000 6.327009 2.409361 1.431069 2.363323 2.421311 4.763738 6.782122 6.528736 0.000000 5.076447 2.416270 2.436762 3.355449 1.429373 3.524233 5.373371 5.501015 1.549827 0.000000 6.095135 1.420856 2.376234 1.428553 3.357555 4.605050 6.850314 6.047957 1.554451 2.472228 0.000000 3.946752 1.459432 3.336577 3.211386 2.417081 2.337375 4.592492 4.275998 2.465909 1.550919 2.384863 0.000000 7.356928 3.233551 1.465028 1.448565 4.574745 5.686642 8.042670 7.666732 2.375005 3.271250 2.378379 3.555482 0.000000 2.678539 2.382875 4.773318 4.571310 2.690923 1.441191 3.309235 2.894044 3.707974 2.608871 3.559656 1.528193 5.070368 0.000000 8.857684 4.582164 2.399424 2.395408 5.858306 7.193052 9.554704 9.125526 3.524393 4.650737 3.520601 5.051237 1.512524 6.554565 0.000000 6.813263 3.530500 2.441032 2.435981 4.901531 5.151399 7.504334 7.337402 3.241304 3.475645 3.261073 3.453160 1.515472 4.923254 2.570101 0.000000 1.711268 5.574764 7.971447 7.459123 6.351283 2.595567 2.605620 2.619148 7.287285 6.080858 6.942513 4.826018 7.838978 3.923162 9.292381 7.018824 0.000000 2.700555 5.679570 8.325485 7.434031 7.107183 3.339718 3.873783 3.008978 7.682000 6.679750 7.067509 5.253714 7.965552 4.506116 9.343083 7.150483 1.401608 0.000000 2.700787 6.569619 8.558951 8.301953 6.978839 3.436529 2.962285 3.861332 8.015010 6.697220 7.862842 5.623986 8.471956 4.851966 9.909001 7.486641 1.400392 2.424946 0.000000 3.995544 6.738714 9.201377 8.249962 8.301126 4.535837 5.014260 4.384760 8.713135 7.746931 8.074553 6.336506 8.698642 5.768055 9.998052 7.726745 2.422311 1.393208 2.798885 0.000000 3.997100 7.506919 9.414519 9.042499 8.192420 4.609021 4.348459 5.010872 9.009799 7.763104 8.781700 6.648533 9.166470 6.043966 10.530737 8.040232 2.423054 2.800175 1.394426 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11.326935 5.196838 5.353193 4.730447 4.169631 6.463846 6.042344 3.108152 3.814864 2.630583 1.788233 1.795671 0.000000 3.735635 3.663361 4.408020 5.295244 0.997429 1.970548 4.296733 4.786253 3.269180 1.997393 3.945178 2.693618 5.526590 2.506465 6.718404 6.100148 4.180608 4.839649 4.530661 5.709064 5.453357 5.992246 7.240827 3.463193 2.400546 4.191579 3.506481 2.528088 3.573767 7.157950 6.588099 7.550075 5.534029 6.468421 7.043330 0.000000 2.940422 5.952847 6.363812 7.671883 5.621861 3.542836 4.436245 2.755177 6.338488 5.011212 6.912501 4.577978 7.224379 4.339075 8.562340 6.685739 2.179972 1.094395 3.461788 2.192245 3.932070 3.467876 4.740640 7.117028 4.429230 7.728990 3.996558 5.361908 4.192210 8.544902 9.028442 9.299875 5.869284 6.510196 7.566856 5.029104 0.000000 2.922627 7.393170 8.267126 9.426409 5.469177 3.724097 2.647200 4.403621 7.511659 6.005079 8.166060 6.096329 9.426926 5.134785 10.724737 9.510774 2.176485 3.461289 1.094491 3.931640 2.196584 3.467976 4.749915 7.822883 5.756123 8.515810 6.338245 5.469365 5.455414 10.937932 10.776831 11.580271 8.721527 9.608553 10.476142 4.491463 4.352111 0.000000 4.988439 7.969227 7.537522 9.327141 7.006838 5.477993 6.215572 5.177169 7.718453 6.479950 8.646755 6.534052 8.596063 6.522150 9.702821 8.142244 3.401891 2.167125 3.933442 1.095984 3.439503 2.182210 2.750920 8.305778 5.587879 9.506943 5.956288 7.491070 6.588928 9.438372 10.111740 10.561310 7.561090 7.679883 9.093962 6.450065 2.519314 5.027576 0.000000 4.980509 9.095815 9.199257 10.815510 6.885551 5.598450 5.099776 6.214713 8.706762 7.275393 9.677961 7.674662 10.513293 7.077767 11.653281 10.583364 3.401107 3.933288 2.168717 3.439943 1.095318 2.179397 2.762270 8.917242 6.687406 10.157249 7.724391 7.570321 7.457923 11.646453 11.697329 12.613599 9.937482 10.433841 11.625205 6.041471 5.027345 2.523405 4.346882 0.000000 6.671106 10.361097 9.858286 11.784014 8.293430 7.194635 7.163255 7.589601 9.697168 8.390900 10.840673 8.887691 11.191460 8.608383 12.186417 11.143012 4.833372 4.647755 4.072394 3.471976 2.661479 2.180190 1.102509 9.920410 7.555952 11.477951 8.702683 9.278846 8.951640 11.960500 12.303626 13.182510 10.626222 10.757380 12.195582 7.599924 5.622218 4.775807 3.822508 2.406765 0.000000 6.657628 9.628936 8.727511 10.795510 7.787227 6.898171 7.510758 7.377723 8.797631 7.621728 10.014160 8.171679 10.030418 8.183467 10.931837 9.921357 4.818032 4.207930 4.499234 2.876931 3.279696 2.174486 1.105910 9.065432 6.655327 10.762063 7.844866 8.968829 8.542439 10.594717 11.111809 11.926301 9.509113 9.415462 10.966080 7.243888 4.986708 5.415411 2.823316 3.520298 1.784621 0.000000 6.658640 10.346529 9.849813 11.757607 8.771682 7.366151 7.405242 7.212563 9.885099 8.590020 10.946558 8.867219 11.058946 8.658670 12.088580 10.772195 4.821761 4.196827 4.514067 2.856029 3.296886 2.175448 1.105634 10.277263 7.697308 11.702899 8.472065 9.481435 8.821930 11.791970 12.362078 13.024430 10.228974 10.297724 11.767247 8.103254 4.962436 5.430985 2.781445 3.546237 1.785107 1.778104 0.000000 0.3989261 0.1091919 0.0971055 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83978 LenC2= 13550 LenP2D= 41231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1505.78663763447 -1506.03336511099 -0.246727476521 -1506.27778109129 -0.244415980294 -1504.80421546870 1.473565622587 -1506.33123976027 -1.527024291573 -1506.47480555264 -0.143565792369 -1506.49228226155 -0.017476708903 -1506.49425108876 -0.001968827216 -1506.49452036110 -0.000269272338 -1506.49453839449 -0.000018033390 -1506.49456681540 -0.000028420912 -1506.49456480266 0.000002012749 -1506.49456839333 -0.000003590680 -1506.49456852054 -0.000000127208 -1506.49456856046 -0.000000039916 -1506.49456856914 -0.000000008677 -1506.49456856953 -0.000000000396 -1506.49456856963 -0.000000000097 -1506.49456856959 0.000000000034 -1506.49456857 19 1.502777671578e+03 -7.961940118315e+03 2.741636990762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19062442e-01 -1.88939582e+00 -1.23489860e+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 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017630207 -0.104431461 -0.022803242 -0.006371879 0.011265760 0.015037050 0.017587802 -0.005284962 -0.017399058 0.012773054 -0.018525533 0.019880126 -0.005298722 0.024798992 -0.001656373 0.019595661 -0.044154709 -0.020848733 -0.031369393 0.127490972 -0.142365189 0.006625059 0.061611237 0.182698733 -0.000468842 0.002665004 -0.002190179 -0.001338585 0.000316131 0.002355956 0.000154534 0.002022421 0.009334235 -0.006686869 -0.005319635 -0.000893107 0.005614004 -0.003149280 -0.002104195 0.007276022 0.012080227 -0.000150610 0.008357551 -0.008547945 0.001047364 -0.010262843 -0.008534019 -0.004262138 -0.041275144 -0.049377668 -0.006084328 0.009846930 0.003894064 0.015264269 0.006136335 0.013081509 -0.013448767 -0.000505244 0.000178258 0.000502673 -0.001534591 -0.001238673 0.000403105 -0.003343142 -0.004244345 -0.002601774 -0.009048640 -0.010911806 -0.001400266 -0.006721785 0.002692411 0.002273707 0.002163219 -0.003816934 0.004250809 0.003526084 0.003908868 -0.004490040 -0.002845804 0.012666224 -0.002515768 0.003795361 -0.003317090 0.004229234 0.004407425 -0.001560446 -0.004221319 -0.000477575 -0.002654144 -0.005103543 -0.001140454 0.003592134 0.000773478 -0.003065044 -0.002921235 0.001035387 0.001243232 -0.000074264 0.000195275 0.003145110 -0.000579217 -0.004352738 0.000889414 -0.004077414 0.002026728 0.003513446 0.003646828 -0.004135422 0.000363779 0.001303880 -0.000855128 0.000909040 0.000730524 0.001586718 -0.000667531 -0.002631017 0.003323455 -0.001963093 -0.001012628 -0.003425585 -0.000218822 0.001254534 -0.003379628 0.001476351 -0.002803997 0.001790687 -0.002425616 -0.000031556 0.002678141 0.182698733 0.027615982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1506.59636837394 -1506.59639099058 -0.000022616641 -1506.59638810924 0.000002881341 -1506.59639119042 -0.000003081179 -1506.59639124370 -0.000000053285 -1506.59639125701 -0.000000013303 -1506.59639125886 -0.000000001850 -1506.59639125906 -0.000000000208 -1506.59639125904 0.000000000024 -1506.59639126 9 1.500405080920e+03 -7.881310959202e+03 2.702793214338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322193 -18.813461 -18.796543 -18.794545 -18.779391 -18.774945 -18.773916 -18.760708 -10.010336 -10.004169 -9.982280 -9.965108 -9.964233 -9.962496 -9.959198 -9.958091 -9.955055 -9.954139 -9.944650 -9.944374 -9.920087 -9.889680 -9.888937 -7.913162 -5.933054 -5.931406 -5.930292 -1.007788 -1.002880 -0.948359 -0.931732 -0.920935 -0.909488 -0.904718 -0.827560 -0.753538 -0.736635 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36 37 38 39 40 41 42 43 S O O O O O O O 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 1.137212 -0.224032 -0.275448 -0.238081 -0.450392 -0.486458 -0.529091 -0.547573 -0.195169 -0.156631 -0.119629 -0.016626 0.403142 -0.325906 -0.727903 -0.717967 -0.086813 -0.227157 -0.233374 -0.338930 -0.408807 0.489771 -0.815531 0.274220 0.253395 0.255868 0.243368 0.277078 0.266192 0.220107 0.242666 0.234283 0.237891 0.229087 0.233582 0.358266 0.274378 0.277906 0.249946 0.251219 0.231943 0.238505 0.241487 0.00000 -18.77495 -18.77392 -18.76071 -10.01034 -10.00417 -9.98228 -9.96511 -9.96423 -9.96250 -9.95920 -9.95809 -9.95506 -9.95414 -9.94465 -9.94437 -9.92009 -9.88968 -9.88894 -7.91316 -5.93305 -5.93141 -5.93029 -1.00779 -1.00288 -0.94836 -0.93173 -0.92094 -0.90949 -0.90472 -0.82756 -0.75354 -0.73664 -0.72014 -0.70865 -0.68507 -0.66837 -0.63299 -0.63070 -0.60220 -0.59344 -0.55782 -0.55667 -0.53547 -0.52656 -0.50995 -0.48786 -0.47118 -0.46160 -0.45941 -0.44807 -0.44632 -0.43147 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0.76667 0.52746 0.79594 0.90287 0.77930 0.08470 0.17240 0.08717 1.17449 0.81396 0.75059 0.54485 0.72748 0.90655 0.90383 -0.02246 0.12490 0.09935 1.17474 0.81380 0.77704 0.42014 0.79227 0.75787 0.84981 0.03296 -0.01921 0.03650 1.17443 0.81409 0.74925 0.64307 0.72784 0.93408 0.92072 0.03943 0.15530 0.20564 1.17422 0.81427 0.72939 0.68317 0.88959 0.91329 0.92253 0.15579 0.18972 0.21445 1.17422 0.81427 0.72876 0.68415 0.92638 0.92600 0.87283 0.21870 0.20304 0.13298 1.17444 0.81391 0.75253 0.57994 0.83602 0.86529 0.87648 0.11029 -0.04666 0.07675 1.17439 0.81405 0.75624 0.53971 0.84205 0.89089 0.88042 0.18864 -0.03997 0.19485 1.17439 0.81405 0.75694 0.54332 0.81446 0.96199 0.83543 0.09113 0.18919 0.05773 1.17439 0.81406 0.75362 0.55399 0.82660 0.93173 0.85187 0.12402 0.19793 0.09705 1.17441 0.81405 0.75491 0.55116 0.83766 0.90241 0.86705 0.21545 0.04849 0.22213 1.17447 0.81404 0.76442 0.38651 0.81080 0.90720 0.83794 0.03829 -0.14826 -0.03934 1.17418 0.81433 0.72325 0.73603 0.90838 0.90941 0.91920 0.19656 0.19864 0.21546 0.51300 0.22110 0.51373 0.23468 0.51601 0.22563 0.51636 0.25622 0.50930 0.22879 0.50719 0.22562 0.50754 0.27475 0.50852 0.25426 0.50714 0.26834 0.51001 0.24129 0.50756 0.27457 0.50749 0.27138 0.47108 0.14307 0.50752 0.21190 0.50624 0.20510 0.51337 0.23850 0.51387 0.23592 0.51040 0.25785 0.50585 0.25259 0.50614 0.25328 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 S O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.996987 -0.251502 -0.303536 -0.247736 -0.456762 -0.465659 -0.486498 -0.505277 -0.132086 -0.145273 -0.105041 -0.023542 0.364087 -0.363849 -0.686438 -0.681329 -0.038982 -0.241261 -0.238629 -0.325271 -0.387717 0.453929 -0.795440 0.265899 0.251590 0.258357 0.227415 0.261911 0.267188 0.217711 0.237219 0.224518 0.248701 0.217869 0.221126 0.385852 0.280576 0.288662 0.248124 0.250206 0.231753 0.241566 0.240580 0.00000 -1.66297059e+00 -2.19499929e+00 -1.11152261e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2268 -5.5791 -2.8252 7.5482 -124.3840 -145.9491 -150.9233 9.1447 11.9763 -7.9034 16.0348 -5.5303 -10.5045 9.1447 11.9763 -7.9034 -121.6928 -96.6199 -61.0903 19.8171 -104.5843 -101.5461 -8.4957 -31.7868 -20.3940 0.4207 -10466.8870 -2484.9619 -1365.5779 583.3929 -30.7540 691.9297 -290.4385 -172.5754 -268.3117 -2078.0889 -1970.2882 -626.4041 -160.9291 3.4543 181.1734 0 -1506.5963913 6.855E-9 8.47E-6 11.9214875,-4.1116385,-7.809849,6.7988261,8.9040917,-5.8759481 C01 [X(C15H20O7S1)] -1.6629706 -2.1949993 -1.1115226 @ -0.000024330 -0.000014250 0.000009542 0.000007740 -0.000020533 -0.000014354 -0.000001039 -0.000008469 0.000003377 0.000016360 -0.000011111 0.000004927 0.000006810 -0.000014940 0.000005527 0.000016502 0.000000087 -0.000004067 -0.000000236 0.000011555 -0.000002633 -0.000002024 0.000016006 -0.000005470 -0.000005690 0.000016861 0.000004241 0.000000341 0.000000459 -0.000027078 -0.000032257 0.000012001 -0.000000316 -0.000001482 0.000021789 0.000008989 0.000003713 -0.000001775 0.000000629 0.000017110 -0.000023817 -0.000018199 -0.000007195 -0.000000750 0.000002347 -0.000005224 -0.000003041 0.000005386 0.000012175 0.000016518 -0.000009443 -0.000001866 0.000001941 -0.000002884 -0.000001292 -0.000005650 0.000005201 0.000007220 -0.000000682 0.000002383 -0.000005431 -0.000002704 0.000003537 0.000001010 0.000000757 0.000003690 0.000001645 -0.000001605 0.000002558 0.000004403 -0.000008410 -0.000001745 -0.000002376 -0.000003874 0.000001371 0.000005067 -0.000003825 -0.000005839 0.000004657 0.000001370 -0.000003080 -0.000003131 0.000006544 -0.000009132 -0.000001963 0.000014857 -0.000005550 -0.000000137 -0.000000324 0.000005449 -0.000000515 -0.000005488 0.000001998 0.000000123 -0.000000411 0.000002050 0.000005541 0.000000260 0.000000639 0.000002586 0.000003009 0.000006164 -0.000000343 0.000006635 0.000003037 -0.000008882 0.000000451 -0.000000854 -0.000000356 0.000003060 0.000002953 0.000000006 -0.000000972 -0.000004615 -0.000000375 0.000003343 0.000005413 0.000000015 -0.000002288 0.000000565 0.000001955 -0.000003781 0.000003790 -0.000003891 -0.000003328 0.000012711 -0.000004942 0.000004522 0.000006785 324.2212999999998 AuxInfo=1/0/N:23,15,16,20,21,18,19,14,22,17,12,10,9,11,13,5,7,8,6,2,3,4,1/E:(2,3)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,17.1,18.1/rA:43SOOOOOO1O1CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s3;s5s9;s2s4s9;s2s10;s3s4;s6s12;s13;s13;s1;s17;s17;s18;s19;s20s21;s22;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000251781 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H20O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2212999999998 0 1 AuxInfo=1/0/N:23,15,16,20,21,18,19,14,22,17,12,10,9,11,13,5,7,8,6,2,3,4,1/E:(2,3)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,17.1,18.1/rA:43SOOOOOO1O1CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s3;s5s9;s2s4s9;s2s10;s3s4;s6s12;s13;s13;s1;s17;s17;s18;s19;s20s21;s22;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9473.inp" -scrdir="/scratch/" chk=000251781-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 000251781 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000061 0.100562 0.026333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.5163282441 278 644 278 91 91 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 43 43 43 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 0 324.2212999999998 AuxInfo=1/0/N:23,15,16,20,21,18,19,14,22,17,12,10,9,11,13,5,7,8,6,2,3,4,1/E:(2,3)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,17.1,18.1/rA:43SOOOOOO1O1CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s3;s5s9;s2s4s9;s2s10;s3s4;s6s12;s13;s13;s1;s17;s17;s18;s19;s20s21;s22;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.211631 0.000000 6.758007 3.142809 0.000000 7.475844 2.441582 2.371975 0.000000 4.587501 3.227662 3.667130 4.508576 0.000000 1.901015 3.681352 5.088102 5.827788 2.720706 0.000000 1.615750 6.132912 7.956197 8.481783 5.224445 2.873202 0.000000 1.623000 5.121330 6.868322 7.366680 5.457965 2.817665 2.816698 0.000000 6.092426 2.424292 1.478082 2.384947 2.407172 4.262495 7.075327 6.426965 0.000000 4.625236 2.442306 2.456305 3.582440 1.463477 2.797918 5.642836 5.112606 1.533696 0.000000 6.336433 1.480576 2.386462 1.444772 3.177537 4.599656 7.221303 6.439055 1.549950 2.466329 0.000000 4.015928 1.484264 3.087112 3.469224 2.523814 2.429420 5.123378 4.087855 2.425933 1.558501 2.429314 0.000000 7.589358 3.181751 1.496485 1.490536 4.774309 5.997944 8.789845 7.443722 2.432428 3.572737 2.388144 3.679676 0.000000 2.851454 2.419042 4.593685 4.775565 2.821605 1.485064 3.725393 3.089597 3.729944 2.592014 3.590646 1.541007 5.184571 0.000000 9.049110 4.601418 2.474046 2.436090 5.875796 7.408285 10.235504 8.951586 3.474036 4.810730 3.550842 5.152202 1.528286 6.654698 0.000000 7.401884 3.456682 2.462388 2.486530 5.535222 6.086596 8.740715 6.951511 3.483183 4.156788 3.298420 3.800774 1.531614 5.233975 2.572341 0.000000 1.869174 6.272350 7.006306 8.250368 5.042259 2.826367 2.855851 2.882742 6.546272 5.028527 7.177026 4.860359 8.061355 4.138269 9.412799 7.879492 0.000000 2.821453 6.436663 6.756679 8.192550 5.541509 3.519056 4.112595 3.186906 6.597799 5.177243 7.308613 4.990564 7.774657 4.624737 9.077965 7.410884 1.405158 0.000000 2.811839 7.238788 7.844475 9.177759 5.455910 3.625803 3.114858 4.108445 7.267076 5.749774 8.012975 5.844105 9.019846 5.069189 10.304916 8.999970 1.402814 2.477981 0.000000 4.128158 7.567714 7.414526 9.114120 6.369172 4.710068 5.240575 4.574841 7.384892 6.029771 8.286821 6.097304 8.533152 5.892066 9.712559 8.200154 2.405357 1.409907 2.837466 0.000000 4.124287 8.253042 8.404974 9.998160 6.295841 4.790741 4.513722 5.252899 7.980732 6.521733 8.906742 6.805590 9.667066 6.244060 10.853359 9.642826 2.406063 2.837973 1.413009 2.445718 0.000000 4.664503 8.414969 8.218747 9.982422 6.721530 5.257760 5.424990 5.463547 8.045957 6.659444 9.044537 6.931714 9.456140 6.612436 10.587544 9.293716 2.795368 2.468713 2.468236 1.422649 1.419228 0.000000 6.181214 9.713690 9.165220 11.100218 7.899794 6.695676 6.895193 6.932381 9.114509 7.821442 10.232288 8.233015 10.444754 8.041378 11.456028 10.293568 4.312068 3.853272 3.859077 2.549688 2.555054 1.516720 0.000000 6.747471 3.338592 2.137703 2.993484 2.487742 4.864227 7.592133 7.271046 1.102326 2.196493 2.238404 3.374927 3.102567 4.492964 3.747620 4.373865 7.104967 7.246514 7.651603 7.932130 8.298581 8.438404 9.429784 0.000000 4.615770 3.336332 2.545902 4.259748 2.128320 2.984737 5.791281 5.120350 2.189285 1.105628 3.377841 2.209579 3.867369 3.183222 5.019905 4.284753 4.613380 4.548300 5.329318 5.224599 5.908075 5.872844 6.938041 2.749173 0.000000 6.794060 2.096647 3.330022 2.050757 3.399032 5.042755 7.467097 7.006497 2.278326 3.142104 1.098870 3.171015 3.277668 4.003514 4.183972 4.287287 7.761830 8.053539 8.495271 9.063733 9.453878 9.727079 10.942268 2.538506 4.160423 0.000000 4.112842 2.125480 3.091382 3.728351 3.414338 2.867593 5.454326 3.866910 2.956807 2.197175 3.058477 1.107035 3.588649 2.195929 5.087123 3.298973 4.768596 4.599478 5.912018 5.674214 6.769397 6.683869 7.939966 4.000776 2.374422 3.976719 0.000000 3.461972 2.521858 4.999955 4.844308 2.759661 2.117136 3.900381 3.879565 3.887615 2.963173 3.538028 2.180254 5.523227 1.102449 6.921923 5.783974 4.868672 5.544813 5.605948 6.790039 6.841013 7.373740 8.805088 4.479094 3.781922 3.637655 3.086380 0.000000 2.753693 2.842331 5.242029 5.231523 3.921499 2.133970 3.684132 2.432023 4.568776 3.529612 4.230165 2.190447 5.633170 1.106006 7.149433 5.403353 4.260701 4.652072 5.347378 6.013392 6.561206 6.862340 8.324490 5.433865 4.011133 4.681467 2.426440 1.813366 0.000000 9.368737 5.336176 2.766703 3.405153 6.364741 7.797746 10.647311 9.255751 4.036036 5.222293 4.399803 5.652402 2.170354 7.190060 1.103359 2.813345 9.536253 9.060885 10.424948 9.559061 10.844016 10.447376 11.198770 4.300919 5.200205 5.135210 5.427876 7.581281 7.670178 0.000000 9.304708 4.845946 2.682062 2.670155 5.667633 7.553486 10.385022 9.382321 3.357322 4.826332 3.559934 5.412806 2.169031 6.861592 1.102097 3.514163 9.655612 9.436020 10.430363 10.044837 10.971835 10.800030 11.651090 3.300499 5.107863 3.976780 5.545270 6.997514 7.489431 1.794830 0.000000 9.733089 5.014734 3.433043 2.686423 6.711824 8.137471 10.903974 9.509813 4.313230 5.653473 4.038029 5.781874 2.170159 7.237836 1.103592 2.852651 10.225583 9.889106 11.177783 10.587981 11.785317 11.521449 12.426452 4.627879 5.955315 4.553818 5.697573 7.457137 7.628475 1.795294 1.793912 0.000000 6.450415 2.784001 2.729007 2.689296 5.102788 5.249003 7.788937 5.910321 3.408525 3.722929 3.094983 3.017939 2.174721 4.334414 3.513820 1.101706 7.054178 6.638022 8.232958 7.548713 8.966693 8.676278 9.774722 4.444633 3.911200 4.113260 2.404635 4.958008 4.384060 3.837587 4.330614 3.820301 0.000000 7.646963 4.307671 2.695450 3.439116 5.953034 6.421775 9.083005 7.197480 3.976662 4.519537 4.151543 4.338466 2.172107 5.779320 2.868088 1.103844 7.877521 7.237871 8.991469 7.869151 9.487342 8.988385 9.866877 4.806966 4.373402 5.186256 3.668088 6.453149 5.953334 2.666401 3.843864 3.283155 1.799831 0.000000 8.229834 4.037958 3.425606 2.792373 6.459867 6.974764 9.536243 7.648302 4.359254 5.134105 3.880898 4.639882 2.171715 5.987054 2.796127 1.103482 8.823980 8.353777 9.985063 9.180663 10.668533 10.315799 11.326935 5.196839 5.353192 4.730448 4.169632 6.463846 6.042344 3.108153 3.814864 2.630583 1.788232 1.795671 0.000000 3.735636 3.663360 4.408020 5.295244 0.997429 1.970549 4.296733 4.786253 3.269179 1.997393 3.945178 2.693618 5.526589 2.506465 6.718404 6.100148 4.180608 4.839650 4.530661 5.709065 5.453358 5.992246 7.240827 3.463193 2.400545 4.191578 3.506481 2.528088 3.573767 7.157949 6.588098 7.550075 5.534029 6.468420 7.043330 0.000000 2.940422 5.952847 6.363813 7.671884 5.621862 3.542835 4.436244 2.755177 6.338488 5.011213 6.912501 4.577978 7.224380 4.339075 8.562341 6.685740 2.179972 1.094395 3.461788 2.192245 3.932069 3.467875 4.740639 7.117029 4.429230 7.728990 3.996558 5.361908 4.192210 8.544903 9.028442 9.299875 5.869285 6.510196 7.566856 5.029104 0.000000 2.922627 7.393170 8.267127 9.426410 5.469178 3.724097 2.647200 4.403620 7.511660 6.005080 8.166060 6.096330 9.426926 5.134784 10.724737 9.510774 2.176484 3.461289 1.094491 3.931640 2.196583 3.467976 4.749915 7.822884 5.756123 8.515809 6.338245 5.469365 5.455415 10.937932 10.776831 11.580271 8.721527 9.608552 10.476142 4.491464 4.352110 0.000000 4.988439 7.969227 7.537523 9.327142 7.006839 5.477993 6.215571 5.177169 7.718452 6.479951 8.646755 6.534053 8.596064 6.522149 9.702822 8.142245 3.401891 2.167124 3.933442 1.095983 3.439503 2.182209 2.750920 8.305779 5.587880 9.506942 5.956289 7.491069 6.588928 9.438373 10.111740 10.561311 7.561091 7.679883 9.093962 6.450065 2.519314 5.027575 0.000000 4.980508 9.095814 9.199257 10.815510 6.885551 5.598450 5.099776 6.214712 8.706762 7.275393 9.677960 7.674662 10.513292 7.077766 11.653281 10.583364 3.401106 3.933287 2.168716 3.439943 1.095317 2.179397 2.762270 8.917242 6.687406 10.157248 7.724390 7.570320 7.457923 11.646453 11.697329 12.613598 9.937482 10.433840 11.625205 6.041471 5.027344 2.523405 4.346881 0.000000 6.671107 10.361097 9.858287 11.784015 8.293431 7.194636 7.163255 7.589602 9.697168 8.390901 10.840674 8.887692 11.191461 8.608383 12.186418 11.143013 4.833372 4.647755 4.072395 3.471976 2.661480 2.180191 1.102509 9.920410 7.555953 11.477951 8.702683 9.278847 8.951640 11.960500 12.303626 13.182511 10.626223 10.757380 12.195582 7.599925 5.622219 4.775807 3.822508 2.406766 0.000000 6.657628 9.628935 8.727512 10.795510 7.787228 6.898171 7.510758 7.377723 8.797631 7.621729 10.014160 8.171679 10.030418 8.183467 10.931837 9.921357 4.818033 4.207930 4.499234 2.876930 3.279697 2.174487 1.105910 9.065432 6.655327 10.762062 7.844866 8.968829 8.542439 10.594718 11.111809 11.926301 9.509113 9.415461 10.966080 7.243889 4.986708 5.415411 2.823316 3.520299 1.784621 0.000000 6.658639 10.346528 9.849814 11.757608 8.771682 7.366150 7.405242 7.212563 9.885099 8.590021 10.946557 8.867219 11.058946 8.658670 12.088580 10.772196 4.821761 4.196827 4.514067 2.856029 3.296886 2.175448 1.105633 10.277263 7.697308 11.702898 8.472065 9.481434 8.821930 11.791970 12.362078 13.024430 10.228974 10.297723 11.767247 8.103254 4.962436 5.430984 2.781445 3.546237 1.785107 1.778104 0.000000 C15H20O7S 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 0 324.2212999999998 AuxInfo=1/0/N:23,15,16,20,21,18,19,14,22,17,12,10,9,11,13,5,7,8,6,2,3,4,1/E:(2,3)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,17.1,18.1/rA:43SOOOOOO1O1CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s3;s5s9;s2s4s9;s2s10;s3s4;s6s12;s13;s13;s1;s17;s17;s18;s19;s20s21;s22;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3989262 0.1091919 0.0971055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83978 LenC2= 13550 LenP2D= 41231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1505.84645547867 -1505.24859038572 0.597865092955 -1506.08379344960 -0.835203063887 -1506.37217360286 -0.288380153251 -1506.43209967729 -0.059926074434 -1506.58219997960 -0.150100302315 -1506.58500129287 -0.002801313266 -1506.59354921988 -0.008547927011 -1506.59608018903 -0.002530969145 -1506.59621104273 -0.000130853704 -1506.59623356298 -0.000022520251 -1506.59623711189 -0.000003548903 -1506.59629700210 -0.000059890219 -1506.59629701808 -0.000000015976 -1506.59629702629 -0.000000008212 -1506.59629789498 -0.000000868683 -1506.59629811681 -0.000000221832 -1506.59629812884 -0.000000012028 -1506.59629813200 -0.000000003168 -1506.59629813233 -0.000000000325 -1506.59629813233 -0.000000000002 -1506.59629813238 -0.000000000053 -1506.59629813 22 1.500405542922e+03 -7.881311535327e+03 2.702793366029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873884. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.65D+02 7.92D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 3.06D+02 3.43D+00. 129 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.68D-01 1.30D-01. 129 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.75D-04 1.94D-03. 95 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.83D-08 1.83D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.68D-12 4.05D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.41D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 624 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.240 14.320 213.694 -18.678 9.327 174.736 420.593 7.853 406.919 -58.881 31.623 389.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4277.100S Thu Feb 8 17:40:39 2018 -88.32220 -18.81346 -18.79654 -18.79454 -18.77940 -18.77491 -18.77389 -18.76070 -10.01033 -10.00416 -9.98229 -9.96510 -9.96423 -9.96249 -9.95920 -9.95809 -9.95506 -9.95415 -9.94466 -9.94438 -9.92009 -9.88968 -9.88894 -7.91316 -5.93306 -5.93141 -5.93029 -1.00779 -1.00288 -0.94836 -0.93173 -0.92093 -0.90949 -0.90471 -0.82756 -0.75354 -0.73664 -0.72014 -0.70865 -0.68507 -0.66837 -0.63299 -0.63070 -0.60220 -0.59344 -0.55782 -0.55667 -0.53547 -0.52656 -0.50994 -0.48786 -0.47117 -0.46161 -0.45941 -0.44807 -0.44632 -0.43147 -0.42462 -0.41937 -0.41858 -0.41760 -0.40519 -0.40264 -0.39391 -0.39310 -0.37441 -0.37089 -0.36353 -0.35906 -0.35153 -0.35023 -0.34566 -0.34545 -0.33986 -0.33463 -0.32157 -0.31644 -0.30469 -0.28590 -0.28120 -0.27829 -0.27656 -0.27057 -0.26829 -0.26559 -0.26142 -0.25010 -0.24177 -0.22691 -0.22231 -0.21493 -0.13647 -0.09663 -0.07853 -0.04900 -0.01163 -0.00035 0.01660 0.03957 0.05819 0.06051 0.06933 0.08084 0.08534 0.08665 0.09614 0.10304 0.10881 0.11264 0.11402 0.12053 0.12276 0.12609 0.12996 0.13304 0.13617 0.13922 0.14491 0.15025 0.15330 0.15540 0.15723 0.16877 0.17223 0.17489 0.18258 0.18733 0.19103 0.19375 0.19757 0.20190 0.21179 0.22066 0.22995 0.23866 0.25004 0.25386 0.25718 0.26021 0.27193 0.27494 0.28384 0.29210 0.30163 0.30468 0.31206 0.31989 0.32095 0.32330 0.32713 0.32832 0.33295 0.33884 0.34326 0.35440 0.35918 0.36718 0.36833 0.37127 0.37400 0.37741 0.38310 0.38897 0.39466 0.39655 0.40337 0.40820 0.41334 0.43181 0.44156 0.44715 0.45845 0.46844 0.47639 0.48566 0.50339 0.50580 0.51740 0.54534 0.56860 0.58544 0.58737 0.59260 0.59560 0.61353 0.62547 0.63077 0.64908 0.65637 0.67974 0.69695 0.71075 0.74263 0.75799 0.76010 0.77550 0.78903 0.79925 0.80737 0.82347 0.84014 0.85598 0.86662 0.87341 0.88278 0.88857 0.90906 0.91928 0.93524 0.94636 0.95445 0.96467 0.97241 0.97959 0.98421 0.99746 1.00611 1.01180 1.01752 1.03497 1.03985 1.05765 1.05971 1.07576 1.08284 1.08629 1.09626 1.11257 1.12035 1.12817 1.13504 1.14338 1.17951 1.19220 1.20315 1.21698 1.24711 1.25432 1.27339 1.30924 1.31520 1.32871 1.40186 1.41792 1.43544 1.45497 1.67568 1.70500 1.76038 1.83342 1.85748 5.03258 5.08884 5.13529 7.33109 22.25503 22.39461 22.45410 22.49064 22.51795 22.53371 22.55932 22.57858 22.60412 22.62110 22.62648 22.63629 22.64607 22.66283 22.74047 41.39004 41.40658 41.47373 41.52397 41.53649 41.56957 41.58272 191.56880 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 S O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.996888 -0.251616 -0.303677 -0.247823 -0.456876 -0.465603 -0.486487 -0.505220 -0.131973 -0.144934 -0.104993 -0.023627 0.364312 -0.363829 -0.686379 -0.681438 -0.039066 -0.241278 -0.238692 -0.325173 -0.387760 0.453981 -0.795490 0.265800 0.251493 0.258387 0.227392 0.261981 0.267178 0.217706 0.237206 0.224504 0.248662 0.217881 0.221141 0.385859 0.280584 0.288714 0.248119 0.250230 0.231769 0.241572 0.240574 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 S O O O O O O O C C C C C C C C C C C C C C C 0.996888 -0.251616 -0.303677 -0.247823 -0.071017 -0.465603 -0.486487 -0.505220 0.133827 0.106559 0.153394 0.203765 0.364312 0.165330 -0.006963 0.006246 -0.039066 0.039306 0.050022 -0.077054 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