Gaussian 09 GINC-KIMIK2071 CBGUSER 000289163 EM64L-G09RevD.01 13-Apr-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 528.2511731999998 0 1 AuxInfo=1/0/N:28,29,21,23,22,24,26,13,15,14,16,18,25,19,20,27,11,12,17,10,4,1,9,5,6,7,8,2,3/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(24,25,26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:46ISSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2s3;s9;s2;s3;s11;s12;s11;s12;s4s10;s10;;;s13s19;s14s20;s15s19;s16s20;s17;s18;s1s25s26;s19;s20;s13;s14;s15;s16;s18;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15519.inp" -scrdir="/scratch/" chk=000289163.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289163 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 46 127 32 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 3 3 4 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 26 26 28 28 28 29 29 29 27 5 6 9 11 7 8 9 12 17 10 17 18 13 15 14 16 21 30 22 31 23 32 24 33 25 26 34 21 23 28 22 24 29 35 36 37 38 27 39 27 40 41 42 43 44 45 46 2.1133 1.4388 1.4463 1.7659 1.7115 1.4425 1.4503 1.7407 1.7162 1.3328 1.4348 1.4136 1.4063 1.4031 1.401 1.4005 1.4011 1.3919 1.0974 1.3941 1.0974 1.3963 1.1024 1.3934 1.0958 1.3972 1.3983 1.0976 1.4086 1.4034 1.4918 1.4058 1.4074 1.4909 1.0879 1.0889 1.0888 1.0885 1.3934 1.0924 1.3933 1.0928 1.0989 1.1021 1.0987 1.1013 1.0988 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 7 7 7 8 8 9 2 2 3 9 9 17 2 2 13 3 3 14 11 11 21 12 12 22 11 11 23 12 12 24 4 4 10 10 10 26 21 21 23 22 22 24 13 13 19 14 14 20 15 15 19 16 16 20 17 17 27 18 18 27 1 1 25 19 19 19 41 41 42 20 20 20 44 44 45 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 9 11 9 11 11 8 9 12 9 12 12 3 10 10 17 18 18 13 15 15 14 16 16 21 30 30 22 31 31 23 32 32 24 33 33 10 25 25 26 34 34 23 28 28 24 29 29 19 35 35 20 36 36 19 37 37 20 38 38 27 39 39 27 40 40 25 26 26 41 42 43 42 43 43 44 45 46 45 46 46 119.6862 105.5914 111.4038 105.1798 109.7363 103.7364 121.005 108.6157 109.2046 102.6503 110.2902 103.4888 127.6738 115.8352 115.1836 121.1882 120.9405 117.8677 119.4848 120.7846 119.7035 120.0775 120.1941 119.7267 120.3694 119.8622 119.7659 120.3183 119.9428 119.7381 120.1262 120.2476 119.6221 120.2609 120.078 119.6606 119.5511 118.0266 122.4207 120.5342 119.4808 119.9833 119.549 120.0304 120.4153 119.5179 120.6848 119.7973 120.0215 119.9572 120.0195 120.0664 119.8093 120.1243 120.2288 119.4638 120.3073 120.1086 119.9598 119.9315 117.6585 120.7777 121.5631 119.6586 119.3964 120.9439 118.8559 119.2855 121.8576 112.6735 110.5037 112.5332 106.8219 107.0646 106.8978 111.2197 113.129 111.5168 106.8489 106.8884 106.8863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 11 11 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 9 9 2 2 3 3 9 9 18 18 9 9 17 17 2 2 15 15 2 2 13 13 3 3 16 16 3 3 14 14 11 11 30 30 12 12 31 31 11 11 32 32 12 12 33 33 4 4 10 10 10 10 34 34 23 23 28 28 21 21 28 28 21 21 21 23 23 23 24 24 29 29 22 22 29 29 22 22 22 24 24 24 17 17 39 39 18 18 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 17 17 17 17 18 18 18 18 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 23 23 23 23 28 28 28 28 28 28 22 22 22 22 24 24 24 24 29 29 29 29 29 29 27 27 27 27 27 27 27 27 3 10 3 10 3 10 13 15 13 15 13 15 2 10 2 10 2 10 14 16 14 16 14 16 17 18 17 18 4 25 4 25 26 34 26 34 21 30 21 30 23 32 23 32 22 31 22 31 24 33 24 33 19 35 19 35 20 36 20 36 19 37 19 37 20 38 20 38 27 39 27 39 27 40 27 40 13 35 13 35 15 37 15 37 41 42 43 41 42 43 14 36 14 36 16 38 16 38 44 45 46 44 45 46 1 26 1 26 1 25 1 25 50.1334 -116.0755 177.6121 11.4032 -67.1407 126.6504 147.6992 -30.3995 12.8081 -165.2905 -99.1594 82.742 -108.5393 57.7457 20.7086 -173.0064 135.5004 -58.2146 -11.0126 168.5057 -146.2749 33.2435 104.5294 -75.9522 -81.3263 99.3799 110.7081 -68.5857 -0.3932 -179.9175 178.9216 -0.6026 179.5573 0.0262 0.2406 -179.2905 -178.6005 0.8229 -0.4811 178.9423 178.5364 -2.1935 0.4419 179.712 179.874 0.1844 0.3534 -179.3362 -179.8424 -0.1162 -0.3224 179.4038 0.2849 179.7879 -179.139 0.364 -0.0986 179.8761 179.5916 -0.4336 -0.2089 179.8829 -179.4836 0.6082 0.0371 -179.8817 -179.6903 0.3909 -178.9406 1.3452 0.5905 -179.1236 0.1066 179.7207 179.6353 -0.7506 -0.049 -179.5516 179.1246 -0.3781 0.0112 179.9186 -179.1592 0.7482 154.7383 -85.8504 33.5642 -26.0953 93.316 -147.2695 -0.1867 179.8386 179.7477 -0.227 0.2175 -179.8637 -179.7175 0.2013 -117.3613 2.9004 123.4258 62.5729 -177.1654 -56.64 179.4141 -0.2203 -0.8741 179.4914 -179.7525 -0.1195 0.6395 -179.7276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23220 NPrTT= 116564 LenC2= 19894 LenP2D= 59366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 5.14D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00291 0.00523 0.00625 0.00707 0.01048 0.01152 0.01554 0.01564 0.01765 0.01852 0.01918 0.01932 0.02007 0.02023 0.02037 0.02073 0.02075 0.02083 0.02085 0.02100 0.02104 0.02113 0.02119 0.02128 0.02131 0.02134 0.02141 0.02145 0.02156 0.02161 0.02171 0.02275 0.02498 0.03384 0.05050 0.06600 0.07151 0.07180 0.07306 0.07325 0.08414 0.11053 0.11509 0.12045 0.12260 0.12994 0.13630 0.15362 0.15735 0.15882 0.15923 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16012 0.16029 0.16047 0.16130 0.16197 0.16707 0.17821 0.20742 0.21365 0.21980 0.22013 0.22062 0.22925 0.23061 0.23316 0.23485 0.23835 0.24056 0.24646 0.24799 0.24994 0.25004 0.25138 0.25660 0.27661 0.29448 0.30905 0.33299 0.33448 0.33490 0.33552 0.33607 0.33786 0.33813 0.33820 0.33915 0.33979 0.34042 0.34158 0.34193 0.34405 0.34506 0.34603 0.34946 0.34963 0.35002 0.35078 0.38438 0.41211 0.41252 0.41420 0.41842 0.41858 0.43103 0.44889 0.44960 0.45085 0.45280 0.45567 0.45705 0.45816 0.46270 0.46409 0.46581 0.46780 0.51777 0.55683 0.61721 0.95669 0.97691 0.99177 RFO step: Lambda=-4.77353063D-08. 1 2 3 0.00203281 0.00000168 0.00000000 0.00000107 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 4.05325 3.07471 3.07613 3.92204 3.54696 3.08091 3.06889 3.79370 3.55053 2.63883 2.69379 2.69083 2.69875 2.65336 2.65185 2.65087 2.65482 2.66818 2.06781 2.67109 2.06887 2.66695 2.06548 2.66410 2.06791 2.65206 2.65855 2.06711 2.68468 2.68492 2.86723 2.68151 2.68841 2.86710 2.07089 2.07035 2.07068 2.07143 2.66767 2.06469 2.67454 2.06460 2.08597 2.09250 2.08558 2.09004 2.08378 2.08959 2.09874 1.95787 1.92744 1.75305 1.89097 1.80837 2.12737 1.97472 1.88107 1.82013 1.91091 1.70232 1.89563 1.88410 1.94533 2.05795 2.17911 2.04590 2.04807 2.06856 2.16582 2.05807 2.06405 2.16084 2.04815 2.10761 2.12728 2.05022 2.10518 2.12755 2.04499 2.11026 2.12792 2.05009 2.10723 2.12578 2.08262 2.05548 2.14509 2.11369 2.07952 2.08997 2.07334 2.10492 2.10470 2.07313 2.11109 2.09897 2.11503 2.08012 2.08804 2.11562 2.08033 2.08723 2.11900 2.07673 2.08744 2.11645 2.08131 2.08542 2.05925 2.08584 2.13805 2.08427 2.09302 2.10588 2.07884 2.08619 2.11813 1.94803 1.93145 1.94871 1.87097 1.88874 1.87247 1.93809 1.94956 1.94021 1.88155 1.86821 1.88288 0.63130 -1.48036 2.88145 0.76978 -1.44772 2.72380 2.69691 -0.40516 0.36475 -2.73732 -1.48646 1.69465 -1.59516 0.47836 0.75339 2.82691 2.71498 -1.49468 -0.27370 2.84600 -2.62262 0.49708 1.77369 -1.38980 -2.01531 1.10282 2.18749 -0.97756 -0.01352 3.12747 -3.13346 0.00753 -3.12587 0.01186 -0.00760 3.13014 -3.09531 0.02836 0.00435 3.12802 3.08951 -0.05785 -0.00969 3.12614 3.12107 0.00202 0.00268 -3.11637 -3.11966 0.00848 -0.00135 3.12679 0.00353 3.14110 -3.11992 0.01764 0.00141 -3.13811 3.12014 -0.01937 0.00733 -3.14087 -3.12843 0.00655 -0.00410 3.13955 -3.13209 0.01156 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0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00038 -0.00048 -0.00035 -0.00044 -0.00038 -0.00048 -0.00040 -0.00047 -0.00039 -0.00046 -0.00038 -0.00045 0.00013 0.00022 0.00008 0.00017 0.00006 0.00015 -0.00065 -0.00067 -0.00071 -0.00072 -0.00069 -0.00071 0.00045 0.00058 0.00044 0.00056 -0.00007 0.00005 -0.00018 -0.00006 -0.00002 0.00004 0.00010 0.00017 -0.00003 -0.00006 0.00005 0.00002 -0.00001 0.00001 -0.00008 -0.00006 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00008 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00006 0.00005 0.00004 0.00003 -0.00004 -0.00007 0.00006 0.00003 0.00011 0.00014 -0.00002 0.00002 -0.00006 -0.00002 -0.00013 -0.00008 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00052 -0.00053 -0.00051 -0.00051 -0.00052 -0.00050 0.00000 -0.00002 -0.00008 -0.00011 0.00003 0.00006 0.00012 0.00014 0.00148 0.00142 0.00148 0.00140 0.00134 0.00140 0.00003 0.00006 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00005 -0.00007 0.00010 0.00048 0.00002 0.00004 -0.00001 -0.00073 0.00001 0.00008 -0.00001 -0.00012 0.00011 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00013 0.00000 0.00032 0.00002 -0.00004 -0.00021 0.00007 -0.00001 0.00012 -0.00018 -0.00028 0.00033 -0.00001 -0.00013 0.00024 0.00029 -0.00027 -0.00002 -0.00013 0.00007 0.00006 0.00013 -0.00016 0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00008 -0.00006 -0.00004 0.00002 0.00001 -0.00002 -0.00007 0.00009 -0.00001 -0.00002 0.00003 0.00004 -0.00016 0.00013 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00007 -0.00004 -0.00007 0.00007 0.00000 0.00005 -0.00012 0.00006 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00006 0.00000 0.00006 -0.00005 0.00001 0.00004 -0.00071 -0.00092 -0.00087 -0.00107 -0.00096 -0.00117 -0.00100 -0.00112 -0.00105 -0.00117 -0.00097 -0.00109 0.00028 0.00026 0.00020 0.00018 -0.00002 -0.00005 -0.00148 -0.00167 -0.00145 -0.00163 -0.00132 -0.00150 0.00049 0.00028 0.00044 0.00023 -0.00022 -0.00017 -0.00002 0.00003 0.00021 0.00022 0.00000 0.00002 -0.00010 -0.00012 0.00003 0.00001 0.00009 0.00006 -0.00003 -0.00006 -0.00011 0.00003 0.00008 0.00023 0.00016 0.00003 -0.00004 -0.00016 0.00000 -0.00003 0.00002 0.00000 -0.00005 -0.00002 -0.00019 -0.00016 0.00002 0.00002 0.00005 0.00005 -0.00005 -0.00008 0.00008 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00090 -0.00093 -0.00091 -0.00092 -0.00095 -0.00092 -0.00003 -0.00006 -0.00015 -0.00017 0.00008 0.00012 0.00020 0.00023 0.00233 0.00223 0.00232 0.00221 0.00211 0.00220 0.00007 0.00003 0.00007 0.00004 -0.00003 0.00000 -0.00003 0.00000 4.05330 3.07465 3.07623 3.92252 3.54698 3.08094 3.06888 3.79297 3.55054 2.63891 2.69378 2.69071 2.69886 2.65334 2.65186 2.65085 2.65482 2.66820 2.06780 2.67110 2.06887 2.66695 2.06548 2.66410 2.06791 2.65208 2.65849 2.06711 2.68467 2.68492 2.86723 2.68151 2.68840 2.86710 2.07089 2.07035 2.07068 2.07143 2.66762 2.06469 2.67458 2.06459 2.08598 2.09250 2.08557 2.09006 2.08378 2.08957 2.09860 1.95786 1.92776 1.75306 1.89094 1.80816 2.12744 1.97471 1.88119 1.81995 1.91064 1.70265 1.89562 1.88397 1.94557 2.05824 2.17884 2.04588 2.04794 2.06863 2.16588 2.05820 2.06389 2.16087 2.04811 2.10761 2.12732 2.05021 2.10526 2.12749 2.04496 2.11028 2.12793 2.05007 2.10716 2.12587 2.08261 2.05546 2.14512 2.11372 2.07936 2.09010 2.07335 2.10491 2.10469 2.07313 2.11108 2.09897 2.11503 2.08011 2.08804 2.11562 2.08034 2.08723 2.11900 2.07673 2.08744 2.11645 2.08132 2.08541 2.05922 2.08591 2.13802 2.08419 2.09310 2.10588 2.07890 2.08607 2.11820 1.94805 1.93144 1.94870 1.87094 1.88874 1.87250 1.93803 1.94956 1.94027 1.88150 1.86822 1.88292 0.63059 -1.48128 2.88058 0.76871 -1.44868 2.72263 2.69591 -0.40628 0.36370 -2.73849 -1.48743 1.69356 -1.59489 0.47861 0.75359 2.82709 2.71496 -1.49473 -0.27518 2.84434 -2.62407 0.49545 1.77237 -1.39130 -2.01481 1.10311 2.18794 -0.97733 -0.01374 3.12730 -3.13348 0.00756 -3.12567 0.01208 -0.00760 3.13015 -3.09541 0.02824 0.00438 3.12803 3.08961 -0.05778 -0.00972 3.12607 3.12095 0.00205 0.00276 -3.11614 -3.11951 0.00851 -0.00139 3.12663 0.00353 3.14107 -3.11990 0.01764 0.00136 -3.13813 3.11995 -0.01954 0.00735 -3.14085 -3.12838 0.00660 -0.00415 3.13947 -3.13201 0.01160 3.13934 0.00684 -0.00171 -3.13422 0.00195 3.13763 -3.13577 -0.00009 -0.00556 3.14010 3.11308 -0.02445 -0.00008 -3.13503 -3.11873 0.02951 2.60683 -1.59424 0.49026 -0.55812 1.52399 -2.67470 -0.00660 3.13288 3.13787 -0.00584 0.00805 -3.13557 -3.13640 0.00317 -2.06800 0.03294 2.13724 1.07652 -3.10573 -1.00144 -3.14015 -0.00438 -0.00793 3.12784 3.14001 0.00426 0.00438 -3.13137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.009922 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.508219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 3 3 4 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 26 26 28 28 28 29 29 29 27 5 6 9 11 7 8 9 12 17 10 17 18 13 15 14 16 21 30 22 31 23 32 24 33 25 26 34 21 23 28 22 24 29 35 36 37 38 27 39 27 40 41 42 43 44 45 46 2.1449 1.6271 1.6278 2.0755 1.877 1.6303 1.624 2.0075 1.8789 1.3964 1.4255 1.4239 1.4281 1.4041 1.4033 1.4028 1.4049 1.4119 1.0942 1.4135 1.0948 1.4113 1.093 1.4098 1.0943 1.4034 1.4068 1.0939 1.4207 1.4208 1.5173 1.419 1.4226 1.5172 1.0959 1.0956 1.0958 1.0962 1.4117 1.0926 1.4153 1.0925 1.1038 1.1073 1.1036 1.106 1.1027 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 7 7 7 8 8 9 2 2 3 9 9 17 2 2 13 3 3 14 11 11 21 12 12 22 11 11 23 12 12 24 4 4 10 10 10 26 21 21 23 22 22 24 13 13 19 14 14 20 15 15 19 16 16 20 17 17 27 18 18 27 1 1 25 19 19 19 41 41 42 20 20 20 44 44 45 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 9 11 9 11 11 8 9 12 9 12 12 3 10 10 17 18 18 13 15 15 14 16 16 21 30 30 22 31 31 23 32 32 24 33 33 10 25 25 26 34 34 23 28 28 24 29 29 19 35 35 20 36 36 19 37 37 20 38 38 27 39 39 27 40 40 25 26 26 41 42 43 42 43 43 44 45 46 45 46 46 120.2488 112.1774 110.4343 100.4421 108.3447 103.612 121.8893 113.1431 107.7776 104.2859 109.4871 97.536 108.6113 107.9512 111.4592 117.9117 124.8537 117.2217 117.3457 118.5196 124.0925 117.919 118.2614 123.8067 117.3501 120.7573 121.8844 117.4692 120.6181 121.8996 117.1694 120.9087 121.921 117.4616 120.7356 121.7982 119.3252 117.7701 122.9047 121.1054 119.1477 119.7465 118.7938 120.6028 120.5902 118.7815 120.9563 120.262 121.182 119.1819 119.6356 121.2159 119.1943 119.5897 121.4097 118.9876 119.6016 121.2636 119.2505 119.4858 117.9866 119.5098 122.5015 119.4197 119.9213 120.6581 119.109 119.5301 121.3601 111.6142 110.6641 111.6529 107.1984 108.2168 107.2847 111.0442 111.7016 111.1661 107.8048 107.0408 107.8813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 11 11 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 9 9 2 2 3 3 9 9 18 18 9 9 17 17 2 2 15 15 2 2 13 13 3 3 16 16 3 3 14 14 11 11 30 30 12 12 31 31 11 11 32 32 12 12 33 33 4 4 10 10 10 10 34 34 23 23 28 28 21 21 28 28 21 21 21 23 23 23 24 24 29 29 22 22 29 29 22 22 22 24 24 24 17 17 39 39 18 18 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 17 17 17 17 18 18 18 18 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 23 23 23 23 28 28 28 28 28 28 22 22 22 22 24 24 24 24 29 29 29 29 29 29 27 27 27 27 27 27 27 3 10 3 10 3 10 13 15 13 15 13 15 2 10 2 10 2 10 14 16 14 16 14 16 17 18 17 18 4 25 4 25 26 34 26 34 21 30 21 30 23 32 23 32 22 31 22 31 24 33 24 33 19 35 19 35 20 36 20 36 19 37 19 37 20 38 20 38 27 39 27 39 27 40 27 40 13 35 13 35 15 37 15 37 41 42 43 41 42 43 14 36 14 36 16 38 16 38 44 45 46 44 45 46 1 26 1 26 1 25 1 36.171 -84.8186 165.0949 44.1053 -82.9483 156.0621 154.5216 -23.2139 20.8987 -156.8368 -85.168 97.0965 -91.3962 27.4078 43.1661 161.97 155.5571 -85.639 -15.6818 163.0639 -150.2649 28.4809 101.6247 -79.6295 -115.4685 63.1872 125.3342 -56.0102 -0.7748 179.1907 -179.5343 0.4313 -179.0993 0.6795 -0.4352 179.3435 -177.3482 1.6251 0.2492 179.2224 177.016 -3.3144 -0.5551 179.1145 178.8239 0.1159 0.1534 -178.5546 -178.7435 0.4857 -0.0773 179.152 0.2024 179.9718 -178.7585 1.0109 0.0807 -179.8004 178.771 -1.1101 0.4202 -179.9589 -179.2458 0.3751 -0.2348 179.883 -179.4553 0.6625 179.8709 0.3919 -0.0952 -179.5742 0.1128 179.7742 -179.6647 -0.0032 -0.318 179.9136 178.368 -1.4004 -0.005 -179.6237 -178.6912 1.6902 149.4124 -91.29 28.1417 -31.9254 87.3722 -153.1961 -0.3763 179.5043 179.7951 -0.3243 0.4565 -179.6616 -179.7137 0.1682 -118.6208 1.7598 122.3219 61.5531 -178.0663 -57.5041 -179.9211 -0.2526 -0.4587 179.2098 179.9115 0.2444 0.2526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 528.2511731999998 AuxInfo=1/0/N:28,29,21,23,22,24,26,13,15,14,16,18,25,19,20,27,11,12,17,10,4,1,9,5,6,7,8,2,3/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(24,25,26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:46ISSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2s3;s9;s2;s3;s11;s12;s11;s12;s4s10;s10;;;s13s19;s14s20;s15s19;s16s20;s17;s18;s1s25s26;s19;s20;s13;s14;s15;s16;s18;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.302572 0.000000 7.257733 3.147326 0.000000 5.376178 3.501668 3.977128 0.000000 8.120264 1.438804 3.422939 4.863461 0.000000 6.577416 1.446273 4.240704 3.241595 2.494593 0.000000 7.106174 3.974743 1.442513 4.943707 3.893620 4.947232 0.000000 8.587727 3.178084 1.450288 4.691180 3.229786 4.532923 2.517830 0.000000 6.350297 1.765851 1.740732 2.814827 2.560107 2.558790 2.591164 2.497847 0.000000 4.915555 2.717546 2.685944 2.373454 3.588577 2.784588 3.092897 3.802443 1.434785 0.000000 8.438633 1.711504 3.654482 3.695687 2.607056 2.587031 4.857992 3.154861 2.735467 3.849809 0.000000 6.995605 4.293724 1.716194 3.630836 4.937897 5.138442 2.579698 2.602860 2.714616 3.123997 4.449357 0.000000 8.480650 2.694793 4.698714 3.456664 3.823683 2.908145 5.970106 4.343999 3.614084 4.393811 1.403114 5.118721 0.000000 6.494480 5.377341 2.704821 4.264642 5.975159 6.055722 2.906985 3.820207 3.652290 3.586656 5.752274 1.400540 6.367261 0.000000 9.578500 2.710470 3.752905 4.794631 3.030813 3.870422 4.963002 2.737775 3.461192 4.790611 1.401031 4.606775 2.424824 5.988957 0.000000 7.687104 4.618844 2.706822 3.525639 5.460324 5.426929 3.865000 3.018244 3.365680 3.889959 4.261783 1.401063 4.651760 2.422913 4.333596 0.000000 4.348988 3.468588 3.707444 1.332813 4.638923 3.136380 4.319092 4.732136 2.481470 1.413646 4.227206 3.577047 4.320395 3.936452 5.325813 3.965673 0.000000 4.368259 3.629795 3.309168 3.635411 4.095664 3.609343 3.064964 4.570407 2.472091 1.406328 5.030686 3.889601 5.689791 3.963435 5.893945 4.936079 2.415514 0.000000 10.652879 4.517190 5.669840 5.368072 5.215689 5.174635 7.042698 4.774996 5.248913 6.319270 2.806056 5.942828 2.425584 7.305047 2.427412 5.122126 6.351265 7.625837 0.000000 7.455031 6.716501 4.521637 4.649987 7.603004 7.274567 5.177073 5.205268 5.212975 5.161436 6.562191 2.805448 6.760019 2.425618 6.753571 2.426898 4.896925 5.888205 7.296851 0.000000 9.635113 3.992105 5.603996 4.408833 4.976326 4.291411 6.967678 5.025838 4.797359 5.634580 2.425051 5.821594 1.391901 7.112164 2.801111 5.062607 5.457453 6.975272 1.408603 7.121496 0.000000 6.741086 6.494836 4.002019 4.731463 7.233362 7.060880 4.296118 4.970474 4.815090 4.609524 6.683853 2.424137 7.089331 1.394138 6.929421 2.799084 4.588011 5.040285 7.894091 1.405780 7.679977 0.000000 10.619028 4.004784 4.839200 5.524216 4.397518 4.997225 6.127816 3.724716 4.685506 5.952503 2.424123 5.377915 2.797153 6.777043 1.396326 4.772186 6.287322 7.146226 1.403383 7.116442 2.429700 7.534107 0.000000 7.899995 5.879559 4.002306 4.075581 6.812120 6.527423 4.995462 4.381122 4.600044 4.849476 5.449227 2.423221 5.593881 2.797746 5.555781 1.393363 4.612941 5.837950 5.924360 1.407434 5.826386 2.430376 5.790263 0.000000 3.041371 4.717051 4.890976 2.340656 5.815135 4.129766 5.254856 6.040095 3.773104 2.463438 5.567719 4.599681 5.536623 4.592502 6.711281 5.038438 1.397221 2.820851 7.632074 5.420601 6.643130 5.016628 7.654037 5.429034 0.000000 3.047665 4.828789 4.579501 4.110537 5.380530 4.493856 4.258958 5.902631 3.751931 2.435398 6.197715 4.833092 6.662760 4.597700 7.167686 5.826177 2.777897 1.398305 8.724835 6.322950 7.941958 5.419818 8.374076 6.497375 2.435608 0.000000 2.113342 5.256678 5.218535 3.597393 6.099087 4.694379 5.198690 6.508068 4.236996 2.802250 6.403705 5.118061 6.581554 4.867436 7.497965 5.854375 2.387710 2.413445 8.710583 6.101835 7.782978 5.399517 8.576279 6.306214 1.393370 1.393314 0.000000 11.935899 6.008701 6.974896 6.584121 6.666915 6.621166 8.363366 6.010471 6.684811 7.730414 4.297758 7.079822 3.790051 8.410358 3.795138 6.089647 7.665768 9.060696 1.491767 8.079866 2.512523 8.850050 2.512887 6.675485 8.900783 10.132193 10.045123 0.000000 8.094013 8.100962 6.012541 5.695414 9.051169 8.563350 6.629493 6.654457 6.638812 6.480158 7.857162 4.296349 7.895276 3.795075 8.055252 3.788539 6.023497 7.174060 8.308410 1.490943 8.118411 2.517599 8.275159 2.507851 6.334037 7.431753 7.035196 8.920364 0.000000 7.763747 2.843356 5.088150 3.001219 4.124704 2.497132 6.263626 5.014923 3.726187 4.159922 2.169413 5.432730 1.097395 6.545130 3.419351 5.057746 3.849965 5.418952 3.419894 6.943301 2.158311 7.221651 3.894484 5.902286 4.904409 6.215881 5.984162 4.669266 8.025901 0.000000 6.214478 5.567843 2.858755 4.809808 5.982797 6.218558 2.498571 4.128573 3.816767 3.605557 6.222037 2.167979 6.962732 1.097410 6.488460 3.418191 4.190191 3.580407 8.050329 3.419220 7.836488 2.160032 7.420006 3.895133 4.706526 4.148069 4.662239 9.234287 4.675884 7.092555 0.000000 9.778694 2.879672 3.397438 5.354692 2.719017 4.239018 4.415483 2.186540 3.454926 4.877269 2.175853 4.525901 3.427058 5.857515 1.102433 4.507956 5.665665 5.793929 3.423949 6.914008 3.903513 6.921930 2.164908 5.819748 7.049427 7.147028 7.668611 4.676490 8.286311 4.333788 6.224308 0.000000 8.294317 4.180959 2.863814 3.584728 5.030602 5.078632 4.223338 2.696248 3.314431 4.129281 3.475909 2.168551 3.839571 3.417505 3.407891 1.095787 4.238524 5.317541 4.048675 3.418492 4.107585 3.894854 3.706534 2.157161 5.459647 6.329706 6.373234 5.021022 4.663781 4.415951 4.325026 3.713710 0.000000 5.212551 3.742549 3.196551 4.533792 3.809249 3.978230 2.569571 4.376636 2.698230 2.168324 5.241243 4.132870 6.117942 4.229213 5.925488 5.317524 3.414715 1.097558 7.906937 6.402922 7.403621 5.454778 7.248350 6.337886 3.918381 2.166527 3.409059 9.361149 7.754764 5.984594 3.667548 5.627611 5.657621 0.000000 9.875359 4.847128 6.511127 4.724133 5.918206 4.895288 7.880427 6.034457 5.616590 6.278183 3.410189 6.564843 2.152475 7.784481 3.888976 5.707979 5.881447 7.635905 2.168169 7.551283 1.087885 8.219458 3.416651 6.281106 6.930961 8.477651 8.156262 2.721984 8.405277 2.479977 8.556105 4.991389 4.816042 8.167544 0.000000 6.659707 7.382442 4.858529 5.522054 8.079074 7.874200 4.901433 5.914500 5.657578 5.276292 7.694459 3.409000 8.100638 2.153731 7.975345 3.887954 5.229198 5.478303 8.977056 2.167565 8.728882 1.088877 8.614487 3.419607 5.413614 5.639287 5.601766 9.930277 2.734385 8.168144 2.479813 7.928052 4.983722 5.875689 9.241846 0.000000 11.525264 4.862144 5.302605 6.477993 5.033993 5.965707 6.515222 4.014200 5.440453 6.774198 3.407056 5.846187 3.885911 7.225927 2.151920 5.237895 7.200749 7.905944 2.167275 7.536337 3.420248 7.968610 1.088782 6.215513 8.582097 9.181355 9.460249 2.730166 8.666788 4.983228 7.860504 2.476820 4.192118 7.909713 4.322076 9.041608 0.000000 8.632567 6.402691 4.861089 4.497669 7.402179 7.010306 5.966718 5.020693 5.332052 5.647342 5.709466 3.409061 5.649664 3.886240 5.757011 2.154322 5.268962 6.742450 5.675773 2.166680 5.630244 3.417695 5.737907 1.088494 6.080410 7.392544 7.089346 6.213007 2.714183 5.995995 4.983623 6.157821 2.479236 7.284720 5.954144 4.321119 6.129266 0.000000 3.123763 5.474256 5.762759 2.593553 6.679245 4.776009 6.241216 6.838434 4.650258 3.451263 6.114768 5.270532 5.844987 5.243381 7.294873 5.482344 2.169744 3.913253 7.902208 5.626621 6.822142 5.423135 8.103417 5.655375 1.092444 3.429760 2.174499 9.069523 6.329995 5.116001 5.485674 7.754467 5.886579 5.010797 6.943700 5.778763 9.063022 6.161763 0.000000 3.123314 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9.243049 4.373916 0.000000 13.593311 6.687622 7.543593 8.715340 7.277300 7.541243 8.989864 6.200132 7.397063 8.763744 4.833079 8.017730 4.612956 9.412316 4.114544 7.185032 9.346173 9.752369 2.180472 9.405615 3.422886 10.022750 2.724813 7.994874 10.714950 11.074489 11.498805 1.103848 10.391430 5.574624 10.099235 4.836461 6.091048 9.582407 3.744450 11.118292 2.526353 7.662463 11.228836 11.858816 0.000000 13.597765 6.627613 8.227041 8.952737 7.238806 7.191094 9.617340 6.989183 7.726865 8.986270 4.799494 8.924188 4.351501 10.316550 4.333871 8.233495 9.533031 9.915116 2.171173 10.524469 3.090191 11.036095 3.061962 9.143307 10.829037 11.170011 11.575556 1.107304 11.577188 5.200222 10.913778 5.177382 7.159417 9.761258 3.210542 12.122873 3.163065 8.894760 11.324447 11.924073 1.779726 0.000000 13.186062 6.682696 7.927735 8.152319 7.600476 7.183333 9.460094 6.839837 7.355283 8.610183 4.834200 8.266646 4.105640 9.625792 4.622982 7.377725 8.950504 9.725542 2.180797 9.480401 2.710331 10.157736 3.434685 8.087584 10.255815 10.945781 11.173940 1.103642 10.389583 4.827941 10.351121 5.583879 6.325224 9.736211 2.500094 11.239434 3.762344 7.695329 10.627441 11.810846 1.788349 1.780548 0.000000 9.707894 8.868311 6.670574 6.023691 9.849089 9.415653 7.477482 7.362437 6.956419 7.210841 8.859168 4.819056 8.875529 4.497658 9.236195 4.209703 6.763244 8.229593 9.657845 2.174918 9.280567 3.277466 9.626579 2.879374 7.384419 8.758553 8.363574 10.414116 1.106003 8.827836 5.415341 9.430206 4.989499 8.786710 9.525320 3.516815 10.113403 2.826132 7.319375 9.649260 10.371806 11.490369 10.189090 0.000000 9.505075 9.316102 6.682478 6.684137 10.069067 9.966858 7.122637 7.551646 7.305698 7.402349 9.560518 4.834885 9.803693 4.073347 9.861164 4.647833 7.096631 8.166465 10.653689 2.180617 10.350063 2.662034 10.408821 3.472120 7.571258 8.589225 8.302811 11.518838 1.102691 9.789580 4.778501 9.865915 5.623197 8.643564 10.734021 2.407047 10.830636 3.821665 7.611409 9.340582 11.420314 12.580540 11.428868 1.784657 0.000000 10.717811 9.284642 6.666559 7.122807 10.048546 10.096754 7.379642 7.163881 7.431355 7.856100 9.191459 4.823200 9.403165 4.516457 9.309044 4.195439 7.705257 8.762390 9.857251 2.176267 9.728965 3.299877 9.644816 2.854230 8.442481 9.425126 9.267533 10.546438 1.105765 9.547121 5.434438 9.357786 4.962786 9.127707 10.100601 3.549998 9.951765 2.777160 8.559820 10.230416 10.324723 11.636206 10.434205 1.778413 1.785334 0.000000 0.1454387 0.0620666 0.0503626 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 326 326 326 326 327 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23220 NPrTT= 116564 LenC2= 19112 LenP2D= 55945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 5.70D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 323 323 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2032.14087938878 -2031.70828227488 0.432597113902 -2032.73708637733 -1.028804102455 -2032.79672342737 -0.059637050035 -2033.15307352367 -0.356350096301 -2033.17977646093 -0.026702937263 -2033.18991097994 -0.010134519003 -2033.19169759054 -0.001786610606 -2033.19180205388 -0.000104463339 -2033.19181054673 -0.000008492847 -2033.19181359220 -0.000003045472 -2033.19181386043 -0.000000268232 -2033.19181389418 -0.000000033746 -2033.19181389939 -0.000000005212 -2033.19181390027 -0.000000000878 -2033.19181390020 0.000000000067 -2033.19181390025 -0.000000000045 -2033.19181390 17 2.020797191406e+03 -1.142836296322e+04 4.047605438956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 371577 IEndB= 371577 NGot= 402653184 MDV= 402414870 LenX= 402414870 LenY= 402298148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.23993898e+00 -9.40031537e-01 3.22997804e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 53 16 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005008759 -0.010188669 -0.004187369 0.064625955 0.023445294 0.096840830 -0.015921604 -0.096139287 0.042303199 -0.023747387 0.002118658 0.048316143 -0.038566922 0.147266642 -0.119131054 -0.047876208 -0.170436500 -0.044054321 0.100628949 0.042122407 -0.153664212 -0.099891150 0.124452414 0.074373112 0.024793476 -0.053626433 -0.004378760 -0.002314664 0.004873000 0.002061399 -0.024673108 0.013807641 0.063093646 0.040821492 -0.028687794 0.042998623 0.002118372 -0.018892051 -0.009495192 0.002955201 0.002667535 -0.020277894 0.006091523 0.018199985 -0.014699273 -0.017625854 0.005212767 0.004064399 0.017172258 0.000651127 -0.037359623 -0.000955713 0.008327796 -0.005994008 -0.000527517 -0.001079052 0.007416895 0.005444839 -0.002440943 0.002422942 -0.000781913 0.002143774 0.001424688 0.001417190 -0.000445881 0.001869860 0.000162036 0.000506589 -0.001874288 -0.000630365 0.000754185 -0.000158717 -0.002266170 -0.004207707 0.006987683 0.005682055 0.006171625 -0.014833611 0.003828388 -0.007942835 -0.002573616 -0.004948849 0.003192878 0.012117833 0.009154795 -0.005780089 0.009248007 0.000900693 0.001452304 -0.000827105 -0.001968751 0.000639535 0.000405194 -0.004056169 -0.005689023 0.002489026 -0.000583888 0.000557528 -0.001090930 -0.001316017 -0.001873442 0.002166276 -0.001471308 -0.003593817 0.002862636 0.003609597 -0.000999432 -0.000749207 0.000096628 0.003668907 0.001602182 -0.001509516 -0.000415906 0.004241393 -0.000942392 0.001294123 0.001840535 0.000357288 -0.000462929 0.000056905 0.001382130 0.003379358 -0.000138728 -0.003793552 0.000460574 0.000588270 0.000269268 -0.003740677 0.001403459 -0.001707645 -0.002640986 0.001905499 0.002022750 0.000000900 -0.002750494 -0.000466976 0.001915908 0.003137767 0.170436500 0.036421495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2033.34388372849 -2033.34389851155 -0.000014783065 -2033.34389518190 0.000003329650 -2033.34389860031 -0.000003418411 -2033.34389866042 -0.000000060111 -2033.34389869872 -0.000000038300 -2033.34389870553 -0.000000006801 -2033.34389870576 -0.000000000236 -2033.34389870579 -0.000000000025 -2033.34389870577 0.000000000018 -2033.34389871 10 2.017312282586e+03 -1.101177144990e+04 3.842780356748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 371577 IEndB= 371577 NGot= 402653184 MDV= 402414870 LenX= 402414870 LenY= 402298148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30106 -88.29259 -24.29267 -18.78096 -18.77870 -18.77766 -18.77672 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AuxInfo=1/0/N:28,29,21,23,22,24,26,13,15,14,16,18,25,19,20,27,11,12,17,10,4,1,9,5,6,7,8,2,3/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(24,25,26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:46ISSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2s3;s9;s2;s3;s11;s12;s11;s12;s4s10;s10;;;s13s19;s14s20;s15s19;s16s20;s17;s18;s1s25s26;s19;s20;s13;s14;s15;s16;s18;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000289163 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H17FINO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 528.2511731999998 0 1 AuxInfo=1/0/N:28,29,21,23,22,24,26,13,15,14,16,18,25,19,20,27,11,12,17,10,4,1,9,5,6,7,8,2,3/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(24,25,26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:46ISSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2s3;s9;s2;s3;s11;s12;s11;s12;s4s10;s10;;;s13s19;s14s20;s15s19;s16s20;s17;s18;s1s25s26;s19;s20;s13;s14;s15;s16;s18;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6040.inp" -scrdir="/scratch/" chk=000289163-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289163 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 46 127 32 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000066 0.079446 0.025329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.440743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3118.3349274137 341 783 341 112 112 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528.2511731999998 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10.945781 11.173941 1.103643 10.389584 4.827941 10.351120 5.583879 6.325224 9.736211 2.500095 11.239434 3.762344 7.695328 10.627440 11.810846 1.788349 1.780548 0.000000 9.707894 8.868311 6.670574 6.023691 9.849090 9.415653 7.477481 7.362437 6.956419 7.210841 8.859168 4.819056 8.875529 4.497657 9.236195 4.209703 6.763243 8.229593 9.657845 2.174918 9.280568 3.277466 9.626579 2.879375 7.384419 8.758552 8.363575 10.414115 1.106003 8.827837 5.415341 9.430206 4.989500 8.786710 9.525320 3.516815 10.113403 2.826133 7.319375 9.649260 10.371807 11.490370 10.189091 0.000000 9.505075 9.316101 6.682477 6.684136 10.069066 9.966857 7.122636 7.551645 7.305698 7.402349 9.560517 4.834884 9.803692 4.073346 9.861163 4.647832 7.096631 8.166465 10.653688 2.180617 10.350063 2.662033 10.408820 3.472120 7.571258 8.589224 8.302811 11.518837 1.102690 9.789580 4.778500 9.865914 5.623197 8.643563 10.734020 2.407047 10.830636 3.821665 7.611409 9.340582 11.420314 12.580540 11.428867 1.784657 0.000000 10.717812 9.284642 6.666559 7.122807 10.048547 10.096754 7.379642 7.163881 7.431355 7.856100 9.191459 4.823200 9.403164 4.516457 9.309043 4.195439 7.705257 8.762390 9.857251 2.176267 9.728965 3.299877 9.644816 2.854230 8.442481 9.425126 9.267534 10.546437 1.105765 9.547121 5.434438 9.357785 4.962786 9.127707 10.100600 3.549998 9.951765 2.777160 8.559820 10.230417 10.324723 11.636206 10.434205 1.778414 1.785334 0.000000 C20H17FINO4S2 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 0 528.2511731999998 AuxInfo=1/0/N:28,29,21,23,22,24,26,13,15,14,16,18,25,19,20,27,11,12,17,10,4,1,9,5,6,7,8,2,3/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(24,25,26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:46ISSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2s3;s9;s2;s3;s11;s12;s11;s12;s4s10;s10;;;s13s19;s14s20;s15s19;s16s20;s17;s18;s1s25s26;s19;s20;s13;s14;s15;s16;s18;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1454387 0.0620666 0.0503626 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= 23220 NPrTT= 116564 LenC2= 19112 LenP2D= 55945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 5.70D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 320 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2032.19096920811 -2032.35087736592 -0.159908157813 -2030.41476384671 1.936113519214 -2031.86399869022 -1.449234843518 -2032.71344123170 -0.849442541472 -2032.68104959126 0.032391640436 -2032.82016551340 -0.139115922144 -2033.28418669582 -0.464021182416 -2033.27929175555 0.004894940273 -2033.32408794935 -0.044796193804 -2033.34232165205 -0.018233702698 -2033.34346119294 -0.001139540893 -2033.34373037623 -0.000269183292 -2033.34384114756 -0.000110771330 -2033.34385994024 -0.000018792678 -2033.34386399403 -0.000004053783 -2033.34386460996 -0.000000615932 -2033.34386471487 -0.000000104912 -2033.34386472844 -0.000000013575 -2033.34386472989 -0.000000001450 -2033.34386473095 -0.000000001053 -2033.34386473112 -0.000000000169 -2033.34386473112 -0.000000000002 -2033.34386473 23 2.017312496578e+03 -1.101177224338e+04 3.842780954656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 372133 IEndB= 372133 NGot= 402653184 MDV= 402414314 LenX= 402414314 LenY= 402297592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652379 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 1.43D+03 1.87D+01. AX will form 141 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 6.93D+02 4.17D+00. 138 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.69D+00 2.44D-01. 138 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 2.31D-03 3.94D-03. 115 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 5.54D-07 8.57D-05. 28 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 6.10D-11 7.97D-07. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 1.32D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 701 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.514 -11.672 303.632 -10.521 -16.200 256.910 972.063 -18.896 563.130 25.481 -32.587 706.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12318S 2018-04-13T22:59:47.000+02:00 -88.30105 -88.29259 -24.29266 -18.78095 -18.77871 -18.77764 -18.77672 -14.06423 -10.01816 -9.98201 -9.97211 -9.96894 -9.96476 -9.94798 -9.94307 -9.94290 -9.94275 -9.94250 -9.93819 -9.93763 -9.93649 -9.93431 -9.93423 -9.93407 -9.92869 -9.92679 -9.91297 -9.90911 -7.89256 -7.88446 -5.91278 -5.91059 -5.90938 -5.90467 -5.90240 -5.90125 -1.12439 -0.98337 -0.97495 -0.89343 -0.88786 -0.85068 -0.81578 -0.81019 -0.79922 -0.74091 -0.73608 -0.71000 -0.70890 -0.70457 -0.70255 -0.67232 -0.66643 -0.63951 -0.61688 -0.60688 -0.58575 -0.58229 -0.57591 -0.55815 -0.54598 -0.53891 -0.49866 -0.48954 -0.48115 -0.46754 -0.46160 -0.45212 -0.44902 -0.44342 -0.43585 -0.42920 -0.42567 -0.41492 -0.41202 -0.40910 -0.40758 -0.40720 -0.40568 -0.39902 -0.39795 -0.39550 -0.39089 -0.36273 -0.36131 -0.35818 -0.35676 -0.34940 -0.34731 -0.34337 -0.34161 -0.33723 -0.32972 -0.32777 -0.32355 -0.30345 -0.29384 -0.26795 -0.26187 -0.26035 -0.25768 -0.25633 -0.25329 -0.25268 -0.25057 -0.24990 -0.24794 -0.24608 -0.24392 -0.24180 -0.23235 -0.22311 -0.13882 -0.12704 -0.08416 -0.08221 -0.07945 -0.06790 -0.06200 -0.06025 -0.05253 -0.03332 -0.02741 -0.01012 0.00080 0.00837 0.02223 0.03196 0.03617 0.04242 0.05311 0.06876 0.07522 0.07801 0.08250 0.08481 0.09347 0.09905 0.11536 0.11770 0.12416 0.13169 0.13316 0.13799 0.13933 0.14351 0.14800 0.14972 0.15312 0.15762 0.15868 0.16217 0.16584 0.17274 0.17624 0.18932 0.19348 0.19906 0.20493 0.22432 0.22914 0.23297 0.23528 0.23811 0.24983 0.25074 0.25289 0.26513 0.26791 0.27046 0.28182 0.29420 0.30085 0.30869 0.31118 0.31505 0.31928 0.32405 0.32481 0.33007 0.33107 0.33387 0.33682 0.33902 0.34486 0.34877 0.35274 0.35408 0.35865 0.36238 0.36719 0.36976 0.37231 0.37699 0.38464 0.38597 0.38662 0.38875 0.39475 0.39884 0.40091 0.40550 0.40874 0.40944 0.41181 0.41612 0.42263 0.42458 0.44217 0.44865 0.46572 0.47311 0.47924 0.48307 0.48546 0.49121 0.50115 0.50266 0.50999 0.53224 0.54705 0.57440 0.57604 0.58480 0.59672 0.59863 0.59980 0.60417 0.60858 0.61482 0.61927 0.62669 0.63683 0.64115 0.65339 0.65743 0.66760 0.68704 0.70130 0.70554 0.71861 0.72232 0.72610 0.73785 0.75419 0.75661 0.77156 0.78463 0.79042 0.80588 0.81072 0.82203 0.84030 0.85815 0.86480 0.87136 0.87901 0.88479 0.90317 0.90640 0.91495 0.92904 0.93303 0.93755 0.94831 0.95952 0.96616 0.96879 0.97403 0.98960 0.99939 1.00443 1.01033 1.02066 1.02897 1.03331 1.03969 1.04770 1.06498 1.06808 1.07918 1.08747 1.09875 1.11050 1.15221 1.17078 1.17692 1.19482 1.20729 1.22218 1.25356 1.25571 1.27386 1.32466 1.34416 1.35275 1.40256 1.42735 1.44209 1.44320 1.47868 1.48977 1.62987 1.93312 5.04627 5.08813 5.09183 5.13246 5.19849 5.22205 7.36612 7.41755 12.89776 22.24282 22.26907 22.27683 22.48780 22.50508 22.51421 22.54123 22.55113 22.55517 22.58979 22.59302 22.60666 22.63055 22.63453 22.64584 22.67762 22.68362 22.74320 22.75249 22.75965 31.50541 41.41033 41.42879 41.43332 41.44916 52.97764 191.60417 191.65754 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 I S S F O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.143778 0.914539 0.934464 -0.169168 -0.494520 -0.508395 -0.502653 -0.529637 -0.474500 0.099146 -0.060260 -0.024850 -0.235412 -0.245609 -0.194396 -0.236587 0.283583 -0.153175 0.451068 0.453952 -0.370663 -0.391870 -0.377869 -0.330675 -0.266694 -0.168305 -0.337978 -0.799485 -0.798680 0.286798 0.287630 0.304788 0.279188 0.295954 0.244917 0.246404 0.247103 0.243474 0.282312 0.258416 0.231703 0.245014 0.228982 0.239981 0.230132 0.238057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 I S S F O O O O N C C C C C C C C C C C C C C C C C C C C 0.143778 0.914539 0.934464 -0.169168 -0.494520 -0.508395 -0.502653 -0.529637 -0.474500 0.099146 -0.060260 -0.024850 0.051386 0.042020 0.110392 0.042601 0.283583 0.142779 0.451068 0.453952 -0.125746 -0.145466 -0.130766 -0.087201 0.015618 0.090112 -0.337978 -0.093786 -0.090510 0.00000 9.59637682e-01 2.20682929e+00 -2.00275902e+00 5.09513638e+02 -1.16720831e+01 3.03632301e+02 -1.05212044e+01 -1.62001794e+01 2.56909769e+02 -25.9748 -15.5934 -9.3362 -5.0482 -0.0011 -0.0009 -0.0006 2.3591 4.6899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.7939 -15.4246 -5.6362 9.4978 16.8407 21.5610 30.9145 35.5685 44.6384 61.3010 77.1918 86.2838 109.6680 113.0987 126.8657 127.9146 140.4083 148.7570 154.8590 179.1245 185.3410 189.8274 222.9934 226.6579 262.0974 265.4574 289.3855 291.4236 292.9339 306.9447 359.1403 371.3355 377.5118 379.6215 402.4800 406.1528 409.1727 418.9695 427.6430 445.5497 488.5147 499.6598 508.5294 511.2841 557.7926 583.1061 585.6644 590.5133 612.2917 619.2120 620.1546 703.4538 704.0926 731.7176 771.4834 775.5435 776.7472 802.5379 813.9416 823.7230 826.3744 827.2530 840.5855 845.6692 847.2847 861.7673 936.9833 943.6928 959.8158 961.7248 963.1711 978.9219 982.2727 984.8909 988.7566 990.6061 995.6558 1048.4854 1048.8163 1049.2434 1049.5474 1057.6902 1103.8002 1120.6228 1124.1444 1185.8210 1188.3015 1190.2740 1199.6993 1218.8524 1219.0723 1249.7908 1298.1639 1301.7797 1352.5627 1380.8811 1381.7640 1390.3258 1391.8584 1392.2886 1398.4416 1398.8634 1445.0965 1468.5965 1470.4818 1471.3771 1471.7782 1473.6020 1474.0185 1542.8354 1575.2016 1590.9149 1591.8085 1592.7620 1595.5629 2980.6283 2982.9379 3062.3442 3063.1284 3092.4676 3093.5589 3136.6728 3138.6576 3141.1753 3141.7217 3164.0428 3167.1602 3167.9737 3168.6292 3182.6684 3183.2765 3186.4470 1.0286 1.0272 5.7416 6.9631 6.1339 5.7198 5.1371 5.4033 6.6701 5.0348 12.0110 8.6535 5.2510 7.9270 5.3576 7.2270 7.5735 14.0025 9.5992 12.3152 11.3783 6.9439 7.8540 8.2647 7.8018 7.7915 5.2873 5.2498 4.9609 4.7810 9.4206 4.2748 5.6842 3.9858 7.1789 3.0233 3.0663 9.5183 7.7712 4.3878 6.6852 3.6632 3.9365 4.2768 7.8261 5.6937 5.8636 4.9090 8.4374 6.9507 6.9660 3.2710 3.2829 3.0784 6.7159 5.0343 5.1392 6.1859 7.7767 1.4520 1.5759 1.5111 1.2502 4.1555 1.4502 1.5126 13.1993 7.6434 1.3457 1.4694 1.3116 1.4038 1.4813 1.7477 5.2215 1.4479 2.8611 2.1038 1.7980 2.3407 1.6300 2.1083 3.1843 1.2926 1.2980 1.1595 1.6908 1.2182 3.0327 3.0347 3.1439 1.3969 1.2634 1.2553 6.4369 4.2170 6.9803 4.1220 3.0714 2.7772 1.2224 1.3305 2.4003 1.0458 1.1159 2.1560 2.0793 1.0774 1.1785 8.3800 7.0818 5.9845 6.3878 6.8237 6.3607 1.0389 1.0375 1.0974 1.0948 1.1001 1.0989 1.0895 1.0896 1.0891 1.0905 1.0958 1.0893 1.0966 1.0958 1.0954 1.0942 1.0965 0.0004 0.0001 0.0001 0.0004 0.0010 0.0016 0.0029 0.0040 0.0078 0.0111 0.0422 0.0380 0.0372 0.0597 0.0508 0.0697 0.0880 0.1826 0.1356 0.2328 0.2303 0.1474 0.2301 0.2502 0.3158 0.3235 0.2609 0.2627 0.2508 0.2654 0.7159 0.3473 0.4773 0.3384 0.6852 0.2938 0.3025 0.9844 0.8373 0.5132 0.9400 0.5388 0.5998 0.6587 1.4346 1.1406 1.1850 1.0086 1.8637 1.5702 1.5785 0.9537 0.9589 0.9711 2.3551 1.7840 1.8269 2.3474 3.0355 0.5805 0.6341 0.6093 0.5205 1.7510 0.6134 0.6619 6.8275 4.0105 0.7304 0.8007 0.7169 0.7926 0.8421 0.9989 3.0077 0.8371 1.6711 1.3626 1.1653 1.5183 1.0579 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