Gaussian 09 GINC-KIMIK2073 CBGUSER 000210847 EM64L-G09RevD.01 20-Nov-2017 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 682.9323100000005 0 1 AuxInfo=1/0/N:27,25,26,10,8,23,24,11,9,14,21,20,16,15,19,18,12,17,13,22,3,2,1,7,4,5,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,27.1/rA:45IIIO1OO1NCCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s14;s14;s1s13s15;s2s13;s3s15;s16;s18s19;s5s6s16;s20;s20;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s21;s23;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16831.inp" -scrdir="/scratch/" chk=000210847.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 000210847 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 45 127 127 127 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 1 126.9004000 126.9004000 126.9004000 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 1.0078250 5 5 5 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 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 (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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 14 15 15 16 16 16 18 19 20 20 21 23 23 24 24 25 25 26 26 27 17 18 19 12 22 45 22 9 12 13 9 10 28 29 30 31 11 32 33 12 34 35 17 18 15 16 36 37 17 19 20 22 38 21 21 23 24 39 25 40 26 41 27 42 27 43 44 2.1197 2.1081 2.1087 1.218 1.3775 0.9946 1.2063 1.4928 1.4115 1.4433 1.5321 1.5308 1.1065 1.1092 1.1162 1.1136 1.5277 1.1089 1.107 1.5126 1.1121 1.1134 1.4079 1.4058 1.5022 1.5426 1.1193 1.1162 1.4055 1.404 1.5133 1.5197 1.1286 1.3933 1.394 1.4028 1.4023 1.0985 1.3967 1.0932 1.3978 1.0896 1.3988 1.0892 1.3982 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 9 9 12 9 9 9 10 10 28 7 7 7 8 8 30 8 8 8 11 11 32 10 10 10 12 12 34 4 4 7 7 7 17 15 15 15 16 16 36 14 14 17 14 14 14 20 20 22 1 1 13 2 2 13 3 3 15 16 16 23 18 18 19 5 5 6 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 45 12 13 13 10 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 7 11 11 17 18 18 16 36 37 36 37 37 17 19 19 20 22 38 22 38 38 13 15 15 13 21 21 15 21 21 23 24 24 19 39 39 6 16 16 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 112.8136 124.6596 115.8609 119.3482 110.0419 109.6005 110.1353 110.7292 110.1587 106.1058 110.712 108.6347 109.0966 110.5024 110.2862 107.5298 110.3171 110.0851 110.5004 110.0013 109.8688 105.9824 115.2189 110.5754 110.4415 107.948 106.9625 105.1474 119.3013 122.3351 118.3188 120.4567 120.5341 119.0076 112.2042 110.0278 111.5085 109.1103 110.262 103.3475 121.2602 121.1391 117.5991 110.6731 109.8387 108.8807 110.3661 109.2851 107.732 118.9183 119.5845 121.4935 123.2344 116.3638 120.4 122.4868 115.5517 121.9614 120.8503 119.3326 119.8091 119.5327 120.1321 120.3351 119.9372 108.7843 131.2729 119.9943 119.8772 120.1162 119.9354 120.2947 119.7698 120.1842 119.7743 120.0412 120.2163 119.8202 119.9635 119.8597 120.0522 120.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 45 45 12 12 12 13 13 13 9 9 13 13 9 9 12 12 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 10 10 34 34 35 35 7 7 18 18 7 7 17 17 16 16 36 36 37 37 15 15 15 36 36 36 37 37 37 14 14 19 19 14 14 17 17 14 14 22 22 38 38 14 14 20 20 38 38 2 2 13 13 3 3 15 15 16 16 24 24 16 16 23 23 20 20 40 40 20 20 41 41 23 23 42 42 24 24 43 43 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 16 8 30 31 8 30 31 4 11 4 11 17 18 17 18 7 30 31 7 30 31 7 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 4 7 4 7 4 7 1 15 1 15 2 21 2 21 17 19 17 19 17 19 20 22 38 20 22 38 20 22 38 1 13 1 13 3 21 3 21 23 24 23 24 23 24 5 6 5 6 5 6 19 39 19 39 18 39 18 39 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 4.0975 -176.6756 25.1251 -96.3862 146.6695 -159.0846 79.4041 -37.5402 174.7474 -7.6279 -0.9064 176.7183 92.8604 -86.6669 -91.1117 89.361 -51.504 68.9004 -172.3452 -173.4991 -53.0947 65.6597 70.1284 -169.4671 -50.7128 62.481 -59.1021 -175.8271 -176.1962 62.2207 -54.5043 -59.1375 179.2794 62.5544 -44.4568 -167.1829 76.8549 77.1759 -45.5501 -161.5124 -166.5221 70.7519 -45.2104 -165.3101 17.1415 -41.1926 141.259 71.5108 -106.0375 0.4018 179.7033 179.9363 -0.7623 -0.2132 -179.722 -179.7473 0.7439 -82.5154 97.9721 39.1635 -140.349 153.2276 -26.2849 152.8373 -85.0509 32.6969 30.6352 152.7469 -89.5052 -82.2163 39.8954 157.6433 0.365 -178.9319 179.8942 0.5973 -1.0017 179.104 179.4685 -0.4258 70.2031 -108.7627 -51.5992 129.435 -169.8986 11.1356 105.3383 -75.5532 -132.3675 46.7411 -13.1212 165.9873 179.8791 -0.2444 -0.5795 179.297 -179.477 0.6467 0.4242 -179.4521 -178.6749 2.6028 0.286 -178.4363 178.6564 -1.2611 -0.3204 179.7621 0.0001 -179.8363 178.7193 -1.1172 0.0691 179.9859 179.987 -0.0962 -0.252 179.9329 179.5841 -0.2311 0.2173 -179.9676 -179.6994 0.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 263 270 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 45 45 45 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= 19110 NPrTT= 95406 LenC2= 16286 LenP2D= 50195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 3.85D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00172 0.00260 0.00393 0.00628 0.00694 0.00955 0.01098 0.01428 0.01539 0.01641 0.01770 0.01958 0.01984 0.02037 0.02056 0.02093 0.02101 0.02109 0.02113 0.02113 0.02119 0.02120 0.02150 0.02218 0.02289 0.02401 0.02697 0.02910 0.03195 0.03707 0.03931 0.04267 0.04401 0.04694 0.04932 0.05038 0.05213 0.05363 0.05679 0.05933 0.05992 0.06045 0.07305 0.07805 0.07914 0.09320 0.09382 0.09757 0.09874 0.11771 0.12278 0.13305 0.13468 0.13747 0.14207 0.15083 0.15810 0.15988 0.15994 0.16000 0.16003 0.16035 0.16134 0.18354 0.18683 0.20373 0.21844 0.21981 0.22179 0.22449 0.23490 0.23679 0.24062 0.24299 0.24548 0.24843 0.24869 0.25045 0.25143 0.25281 0.26068 0.28185 0.28382 0.28734 0.28926 0.29195 0.30380 0.30649 0.30749 0.31091 0.31644 0.31956 0.32007 0.32233 0.32275 0.32337 0.32525 0.32650 0.32688 0.32821 0.32919 0.32994 0.33857 0.33976 0.34677 0.34882 0.34914 0.34983 0.35033 0.39021 0.39295 0.41538 0.41736 0.41924 0.42754 0.45287 0.45331 0.45790 0.45912 0.46075 0.46402 0.47039 0.47728 0.48630 0.49118 0.50459 0.86664 1.00082 RFO step: Lambda=-1.76156627D-08. 1 2 3 0.00156685 0.00000178 0.00000000 0.00000121 0.00000009 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4.08938 4.05458 4.08312 2.39169 2.65106 1.88369 2.36177 2.82121 2.65527 2.71735 2.90456 2.91263 2.08935 2.09242 2.09713 2.09009 2.91533 2.09366 2.08880 2.88880 2.08603 2.09553 2.68619 2.67911 2.87365 2.97231 2.08924 2.08343 2.69813 2.69553 2.89855 2.88250 2.08101 2.65719 2.66716 2.68115 2.67840 2.06159 2.66855 2.07022 2.67055 2.07310 2.67306 2.07070 2.67110 2.07063 2.07064 1.90323 2.19607 2.02922 2.05308 1.92189 1.89199 1.91705 1.94200 1.91343 1.87682 1.95256 1.89616 1.88318 1.91973 1.92871 1.88160 1.90771 1.91195 1.93536 1.92165 1.91840 1.86856 2.00729 1.95789 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0.00010 0.00012 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00027 -0.00030 -0.00033 -0.00027 -0.00030 -0.00033 -0.00026 -0.00029 -0.00032 0.00032 0.00037 0.00036 0.00041 0.00039 0.00045 0.00015 0.00028 -0.00002 0.00011 -0.00006 -0.00016 0.00011 0.00001 0.00007 0.00005 0.00014 0.00012 0.00015 0.00013 -0.00021 -0.00021 -0.00027 -0.00022 -0.00022 -0.00028 -0.00024 -0.00024 -0.00030 -0.00004 -0.00018 -0.00003 -0.00017 -0.00007 0.00012 -0.00009 0.00011 -0.00019 -0.00025 -0.00006 -0.00012 -0.00012 -0.00018 0.00015 -0.00011 0.00014 -0.00012 0.00020 -0.00006 -0.00016 -0.00017 -0.00007 -0.00008 0.00018 0.00019 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00006 0.00004 0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00003 0.00010 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00001 0.00002 4.08932 4.05455 4.08322 2.39168 2.65108 1.88368 2.36174 2.82124 2.65528 2.71734 2.90456 2.91264 2.08936 2.09242 2.09714 2.09008 2.91532 2.09366 2.08880 2.88880 2.08602 2.09554 2.68620 2.67909 2.87367 2.97241 2.08924 2.08343 2.69811 2.69553 2.89852 2.88253 2.08101 2.65722 2.66714 2.68116 2.67841 2.06159 2.66855 2.07019 2.67055 2.07310 2.67307 2.07070 2.67109 2.07063 2.07064 1.90324 2.19607 2.02909 2.05318 1.92191 1.89198 1.91708 1.94200 1.91341 1.87680 1.95262 1.89612 1.88317 1.91972 1.92872 1.88159 1.90767 1.91198 1.93535 1.92166 1.91840 1.86857 2.00725 1.95793 1.91963 1.85909 1.85568 1.85528 2.10907 2.12529 2.04826 2.11792 2.11457 2.05066 1.99913 1.91689 1.92288 1.85710 1.88819 1.87472 2.12880 2.13989 2.01428 1.91745 1.93381 1.89934 1.94795 1.89622 1.86747 2.02136 2.09924 2.16122 2.10908 2.06044 2.11341 2.14090 2.00283 2.13876 2.12209 2.08165 2.07867 2.08619 2.09731 2.09965 2.12429 1.93732 2.22158 2.09888 2.08751 2.09654 2.10501 2.08569 2.09247 2.10122 2.08847 2.09349 2.09525 2.09149 2.09644 2.08732 2.09818 2.09768 -0.00791 3.13504 0.34668 -1.77595 2.47181 -2.90360 1.25695 -0.77847 3.08784 -0.08932 0.05628 -3.12088 1.54571 -1.58698 -1.69532 1.45517 -0.83684 1.27215 -2.93558 -2.96506 -0.85607 1.21939 1.27208 -2.90212 -0.82665 1.09232 -1.01459 -3.07324 -3.09259 1.08368 -0.97497 -1.01880 -3.12571 1.09883 -0.83677 -2.96497 1.25722 1.26423 -0.86396 -2.92496 -2.96463 1.19036 -0.87064 -2.83856 0.33895 -0.65778 2.51973 1.31570 -1.78997 0.08516 -3.11248 -3.06501 0.02054 -0.00556 -3.12241 -3.13859 0.02775 -1.27464 1.88990 0.81363 -2.30502 2.87531 -0.24335 3.02806 -1.09466 0.95400 0.90671 3.06718 -1.16735 -1.10313 1.05734 3.10599 -0.09641 3.10360 3.02378 -0.05939 0.07413 -3.10960 -3.04591 0.05354 1.22699 -1.87192 -0.92520 2.25908 -2.98021 0.20406 2.06394 -1.07621 -2.07638 1.06666 -0.00415 3.13889 3.13261 -0.01872 -0.03306 3.09879 3.09267 -0.03916 -0.00986 3.14149 -3.09739 0.06821 0.00159 -3.11600 3.09631 -0.04329 -0.00367 3.13992 0.00238 -3.13697 3.11984 -0.01950 0.00178 3.14105 3.14137 -0.00254 -0.00428 3.14007 3.13506 -0.00378 0.00220 3.14104 -3.13706 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.007283 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.102978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 14 15 15 16 16 16 18 19 20 20 21 23 23 24 24 25 25 26 26 27 17 18 19 12 22 45 22 9 12 13 9 10 28 29 30 31 11 32 33 12 34 35 17 18 15 16 36 37 17 19 20 22 38 21 21 23 24 39 25 40 26 41 27 42 27 43 44 2.164 2.1456 2.1607 1.2656 1.4029 0.9968 1.2498 1.4929 1.4051 1.438 1.537 1.5413 1.1056 1.1073 1.1098 1.106 1.5427 1.1079 1.1053 1.5287 1.1039 1.1089 1.4215 1.4177 1.5207 1.5729 1.1056 1.1025 1.4278 1.4264 1.5338 1.5254 1.1012 1.4061 1.4114 1.4188 1.4174 1.0909 1.4121 1.0955 1.4132 1.097 1.4145 1.0958 1.4135 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 9 9 12 9 9 9 10 10 28 7 7 7 8 8 30 8 8 8 11 11 32 10 10 10 12 12 34 4 4 7 7 7 17 15 15 15 16 16 36 14 14 17 14 14 14 20 20 22 1 1 13 2 2 13 3 3 15 16 16 23 18 18 19 5 5 6 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 45 12 13 13 10 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 7 11 11 17 18 18 16 36 37 36 37 37 17 19 19 20 22 38 22 38 38 13 15 15 13 21 21 15 21 21 23 24 24 19 39 39 6 16 16 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 109.0472 125.8253 116.2656 117.6326 110.1163 108.4033 109.8387 111.2685 109.6316 107.5337 111.8736 108.6417 107.8981 109.9924 110.5071 107.8075 109.3035 109.5469 110.8879 110.1026 109.9162 107.0604 115.0093 112.1786 109.9899 106.5169 106.3224 106.2982 120.8401 121.7672 117.3604 121.3503 121.1542 117.4937 114.5363 109.8342 110.1714 106.4045 108.1888 107.412 121.9758 122.6007 115.4115 109.8571 110.816 108.8314 111.5932 108.643 106.998 115.8161 120.2773 123.8281 120.8377 118.0572 121.0902 122.6649 114.755 122.5396 121.5829 119.2717 119.1009 119.531 120.1662 120.3005 121.7121 111.0027 127.2852 120.2563 119.6051 120.1244 120.6072 119.5016 119.8911 120.3907 119.661 119.9482 120.0491 119.8333 120.1174 119.5951 120.2163 120.1885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 45 45 12 12 12 13 13 13 9 9 13 13 9 9 12 12 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 10 10 34 34 35 35 7 7 18 18 7 7 17 17 16 16 36 36 37 37 15 15 15 36 36 36 37 37 37 14 14 19 19 14 14 17 17 14 14 22 22 38 38 14 14 20 20 38 38 2 2 13 13 3 3 15 15 16 16 24 24 16 16 23 23 20 20 40 40 20 20 41 41 23 23 42 42 24 24 43 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 22 22 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 16 8 30 31 8 30 31 4 11 4 11 17 18 17 18 7 30 31 7 30 31 7 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 4 7 4 7 4 7 1 15 1 15 2 21 2 21 17 19 17 19 17 19 20 22 38 20 22 38 20 22 38 1 13 1 13 3 21 3 21 23 24 23 24 23 24 5 6 5 6 5 6 19 39 19 39 18 39 18 39 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 -0.4788 179.5953 19.8595 -101.7583 141.6189 -166.3533 72.0289 -44.5939 176.9408 -5.0901 3.2297 -178.8012 88.5609 -90.9416 -97.1232 83.3744 -47.9591 72.8778 -168.2061 -169.8964 -49.0596 69.8565 72.8727 -166.2905 -47.3744 62.5883 -58.1291 -176.0798 -177.1892 62.0933 -55.8573 -58.3675 -179.085 62.9644 -47.921 -169.8557 72.0592 72.457 -49.4777 -167.5628 -169.8398 68.2256 -49.8596 -162.6665 19.3845 -37.7198 144.3312 75.3497 -102.5993 4.8675 -178.354 -175.6125 1.166 -0.3072 -178.8776 -179.8282 1.6014 -73.0185 108.2965 46.6305 -132.0545 164.756 -13.929 173.5475 -62.6794 54.714 52.0004 175.7734 -66.8332 -63.1552 60.6179 178.0113 -5.536 177.8222 173.2375 -3.4043 4.2835 -178.1534 -174.4816 3.0816 70.3524 -107.1988 -52.9659 129.4829 -170.6982 11.7506 118.454 -61.4668 -118.774 61.3052 -0.0564 180.0228 179.4969 -1.0633 -1.8941 177.5457 177.163 -2.276 -0.5781 179.9829 -177.4622 3.9055 0.093 -178.5392 177.3985 -2.4864 -0.2141 179.9011 0.1375 -179.735 178.7626 -1.1099 0.1048 179.9725 179.9892 -0.1431 -0.2476 179.9106 179.6245 -0.2172 0.1267 179.9685 -179.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 682.9323100000005 AuxInfo=1/0/N:27,25,26,10,8,23,24,11,9,14,21,20,16,15,19,18,12,17,13,22,3,2,1,7,4,5,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,27.1/rA:45IIIO1OO1NCCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s14;s14;s1s13s15;s2s13;s3s15;s16;s18s19;s5s6s16;s20;s20;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s21;s23;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.141272 0.000000 6.144145 5.911815 0.000000 3.997735 4.016694 6.791329 0.000000 5.324031 6.920506 3.704364 7.685702 0.000000 6.096645 8.342215 3.516239 8.564080 2.238533 0.000000 3.222954 3.335234 6.340406 2.271226 6.268433 7.630191 0.000000 4.288911 5.018077 8.544886 4.114876 7.621685 9.253550 2.488663 0.000000 3.802715 3.805441 7.116280 3.659619 6.354624 8.031724 1.492763 1.532109 0.000000 5.128232 4.969016 9.188735 3.693973 8.787105 10.308660 2.863298 1.530798 2.509630 0.000000 4.591831 4.816815 8.629155 2.396306 8.703001 9.953294 2.511115 2.510257 2.984588 1.527745 0.000000 3.739376 3.835434 7.139980 1.218002 7.487935 8.637095 1.411458 2.905043 2.572358 2.567322 1.512591 0.000000 3.059616 3.109471 4.897545 2.722046 5.129438 6.367748 1.443284 3.783575 2.488157 4.301432 3.840003 2.464172 0.000000 3.279608 6.431265 3.349927 5.560332 3.315326 3.214100 5.008405 6.866267 5.775537 7.694280 7.075917 5.753079 3.834350 0.000000 3.067626 4.929766 3.098029 4.463200 3.496289 4.108665 3.771528 5.850335 4.612417 6.584561 6.006133 4.603151 2.454587 1.502220 0.000000 3.655727 7.172933 4.030410 6.635266 2.356905 2.486539 5.632128 7.087470 6.040294 8.157527 7.787102 6.588947 4.575938 1.542618 2.527416 0.000000 2.119687 4.414754 4.394028 3.417937 4.340575 5.303992 2.474887 4.500468 3.365255 5.218987 4.669312 3.340572 1.407860 2.534458 1.405522 3.310285 0.000000 4.383645 2.108139 4.317742 3.380589 5.185306 6.437885 2.474022 4.733148 3.312034 5.096843 4.699045 3.326373 1.405754 4.326155 2.824009 5.121325 2.424386 0.000000 4.376993 4.326696 2.108678 4.857001 3.605102 4.260187 4.235068 6.468534 5.067421 7.089435 6.549437 5.078294 2.791787 2.531598 1.403951 3.444224 2.403110 2.408123 0.000000 4.081374 8.554948 5.262525 7.519142 3.522270 3.024701 6.666600 7.898649 7.058665 8.990446 8.577184 7.494636 5.768836 2.513548 3.799560 1.513273 4.410993 6.482639 4.841764 0.000000 4.913299 2.999032 2.987527 4.416975 4.507151 5.506962 3.750478 6.015787 4.554713 6.470114 6.012359 4.574219 2.428923 3.822469 2.446652 4.663710 2.793715 1.393291 1.393956 6.096471 0.000000 5.064154 7.484628 3.469849 7.652331 1.377494 1.206265 6.554579 8.077401 6.878317 9.172587 8.885981 7.618423 5.357564 2.506035 3.245135 1.519665 4.295084 5.551203 3.592777 2.489985 4.795137 0.000000 5.232582 9.531070 5.471253 8.440057 4.271120 2.966105 7.827578 9.212238 8.344380 10.234171 9.706582 8.565542 6.837204 3.173181 4.637226 2.536736 5.461827 7.434318 5.514033 1.402809 6.867203 2.995736 0.000000 3.853794 9.034088 6.498095 7.695123 4.368831 4.295958 6.726832 7.546304 6.944857 8.709940 8.402468 7.521161 6.096153 3.499562 4.564637 2.517077 4.785003 7.027337 5.767710 1.402330 6.891720 3.631119 2.426981 0.000000 6.015817 10.802679 6.826222 9.402761 5.540376 4.209701 8.872820 10.085461 9.362806 11.111651 10.568327 9.527327 7.996064 4.435062 5.903974 3.817152 6.596653 8.700285 6.860049 2.424380 8.204707 4.322735 1.396703 2.798168 0.000000 4.867781 10.368677 7.672381 8.742263 5.616731 5.230713 7.921800 8.595221 8.144272 9.730135 9.388237 8.603368 7.374633 4.673859 5.847756 3.804657 6.050100 8.356735 7.065634 2.424214 8.225843 4.784592 2.797242 1.397822 2.420625 0.000000 5.862016 11.183661 7.816036 9.540636 6.114501 5.199009 8.916166 9.811136 9.276325 10.884368 10.424605 9.545501 8.233142 5.057096 6.420719 4.314303 6.850186 9.111074 7.539714 2.801306 8.809283 5.066941 2.423261 2.424086 1.398847 1.398231 0.000000 5.114049 5.566963 9.217282 5.187699 7.975788 9.760663 3.440793 1.106456 2.170012 2.183257 3.478334 3.971721 4.627000 7.617314 6.623360 7.662985 5.335377 5.458213 7.192907 8.466724 6.707416 8.565323 9.824800 8.039295 10.683055 9.073213 10.347385 0.000000 3.681569 5.815436 8.671550 4.257568 7.569517 9.061759 2.829936 1.109249 2.178956 2.178104 2.752662 3.145020 4.018188 6.590280 5.775758 6.754739 4.407963 5.186503 6.609619 7.379271 6.379076 7.886239 8.687781 6.882055 9.447076 7.823695 9.063300 1.770772 0.000000 4.813523 3.188080 7.239766 4.145019 6.624497 8.426969 2.130517 2.188889 1.116210 2.840739 3.502576 3.126268 2.906127 6.394698 5.106305 6.658390 4.015133 3.259742 5.276268 7.805024 4.512041 7.304205 9.071398 7.796503 10.165354 9.049718 10.157883 2.476740 3.103432 0.000000 3.442566 4.369124 6.753867 4.375494 5.486691 7.251261 2.134520 2.184163 1.113606 3.479090 3.939753 3.401662 2.609616 5.248031 4.229966 5.265207 3.103014 3.492269 4.794137 6.261990 4.508537 6.067732 7.593960 6.107000 8.605475 7.330991 8.493010 2.553685 2.467443 1.798566 0.000000 5.902844 4.447362 9.277675 4.022051 9.041657 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4.804853 7.225390 4.082154 7.448817 1.402879 1.249795 6.096811 7.522641 6.235574 8.657412 8.493792 7.258100 5.006006 2.550654 3.111090 1.525353 3.978214 5.289502 3.640323 2.530107 4.723353 0.000000 5.791562 9.584935 5.216322 8.849502 4.283642 3.101330 8.079702 9.609788 8.505595 10.663404 10.190586 8.941920 7.011146 3.217102 4.665150 2.577832 5.665071 7.471098 5.416388 1.418805 6.793597 3.076244 0.000000 4.466752 9.547253 6.638837 8.210231 4.319783 4.441571 7.292657 8.338757 7.538611 9.487957 9.097928 8.101785 6.592610 3.524572 4.812543 2.547063 5.222259 7.470443 6.019705 1.417350 7.239491 3.680260 2.444981 0.000000 6.770127 10.946955 6.453188 9.971229 5.538292 4.399017 9.303270 10.746145 9.731011 11.809992 11.297821 10.097702 8.295380 4.481010 5.976712 3.871187 6.913600 8.819120 6.765511 2.454827 8.156327 4.423242 1.412133 2.819725 0.000000 5.680538 10.915349 7.650127 9.409397 5.569834 5.430564 8.630272 9.628420 8.900342 10.762209 10.324349 9.363158 7.946473 4.708700 6.094245 3.854218 6.557530 8.820064 7.258999 2.458788 8.532677 4.866015 2.827013 1.413192 2.444115 0.000000 6.728031 11.558039 7.573348 10.228546 6.090010 5.417155 9.552528 10.760088 9.911677 11.859978 11.363162 10.291573 8.711959 5.102978 6.593492 4.375496 7.302550 9.426499 7.584166 2.842631 8.940708 5.170640 2.452761 2.448579 1.414523 1.413484 0.000000 5.186213 5.489008 9.355858 5.257235 7.042486 8.969326 3.441896 1.105637 2.158217 2.198713 3.491733 3.992519 4.632787 7.680211 6.687179 7.620838 5.385996 5.465206 7.249084 8.845785 6.740341 7.907382 10.153638 8.845162 11.291523 10.133381 11.288261 0.000000 3.834290 5.786798 8.923265 4.343608 6.836143 8.597381 2.872343 1.107263 2.177990 2.179080 2.736264 3.178960 4.110019 6.797298 5.966876 6.851082 4.574869 5.275745 6.782309 7.933882 6.510234 7.465383 9.277711 7.786509 10.320756 9.006098 10.205227 1.784967 0.000000 4.710618 3.280430 7.265155 4.234951 5.769678 7.377732 2.125923 2.181827 1.109754 2.877334 3.554107 3.165639 2.846409 6.281997 5.024151 6.454935 3.917453 3.261749 5.227733 7.888455 4.504209 6.504927 9.023839 8.266543 10.311344 9.657697 10.600362 2.426284 3.088241 0.000000 3.292366 4.542528 6.952819 4.390237 4.650662 6.440808 2.113534 2.185599 1.106026 3.482535 3.901798 3.366901 2.633337 5.191762 4.235376 5.124740 3.061628 3.623422 4.889581 6.443800 4.657220 5.387327 7.690167 6.652452 8.896925 8.019444 9.047080 2.567929 2.447009 1.790416 0.000000 5.920995 4.148653 9.219300 4.037070 8.285166 9.806625 3.126360 2.178476 2.745614 1.107917 2.186872 2.955780 4.419229 8.176310 6.902526 8.581192 5.608274 4.872612 7.136043 9.917544 6.273788 8.900008 11.105022 10.116239 12.319109 11.437449 12.475608 2.548503 3.093829 2.656354 3.802952 0.000000 5.957290 5.785466 10.332727 4.601454 8.984782 10.631879 3.921830 2.193683 3.492113 1.105345 2.182560 3.523560 5.355837 8.760322 7.679409 9.070795 6.276733 6.143939 8.187029 10.250116 7.537850 9.600847 11.533084 10.204148 12.630390 11.431410 12.589285 2.528382 2.549344 3.846155 4.344169 1.779841 0.000000 5.571248 4.722092 9.130744 2.602029 9.083098 10.237788 3.318862 3.490561 3.922760 2.210044 1.103879 2.124839 4.498200 7.959187 6.780886 8.705577 5.499177 5.085517 7.107243 9.891173 6.390723 9.354107 11.014622 10.027368 12.126635 11.238575 12.233484 4.366209 3.795511 4.303626 4.904632 2.494397 2.606439 0.000000 4.390014 5.607614 9.099566 2.827446 8.401996 9.691961 3.074079 2.859968 3.537218 2.186168 1.108906 2.125886 4.329223 7.280908 6.339516 7.854610 4.961825 5.344515 7.008212 8.894964 6.605340 8.680401 10.113461 8.822658 11.124998 9.967340 11.063430 3.841357 2.634113 4.315327 4.251907 3.096448 2.460090 1.770671 0.000000 2.975930 7.008172 4.289864 5.522105 4.375476 4.122455 5.172535 7.017007 5.978777 7.786073 7.052771 5.763619 4.185335 1.105581 2.162318 2.162977 2.801979 4.886481 3.361316 2.666746 4.567638 3.473463 3.424075 3.281317 4.460756 4.353940 4.853571 7.803238 6.694065 6.644238 5.453006 8.272688 8.667463 7.782053 6.961779 0.000000 4.441783 6.994618 2.792262 6.398837 3.997710 2.901236 5.942436 7.974242 6.707047 8.748386 8.103968 6.684159 4.670289 1.102502 2.164299 2.184502 3.466383 4.891433 2.688213 2.785249 4.095058 2.776982 2.938219 3.977651 4.181991 4.969297 5.055818 8.680781 7.849374 7.129029 6.172018 9.047542 9.726921 8.772833 8.211426 1.779695 0.000000 2.953837 7.104176 5.194386 6.359301 2.364054 3.312860 5.044640 6.228611 5.198746 7.402156 7.162858 6.082865 4.272820 2.191990 2.808367 1.101223 3.036250 5.102483 4.012662 2.155295 5.013534 2.126382 3.456898 2.596531 4.608301 4.007278 4.832480 6.713723 5.918222 5.797816 4.302699 7.874295 8.238721 8.106268 7.133368 2.522213 3.087014 0.000000 6.048618 3.112238 3.043205 5.080178 5.633026 5.437069 4.654754 6.889254 5.441729 7.139231 6.711881 5.314375 3.445089 4.760684 3.470773 5.702186 3.891542 2.170035 2.176221 7.067061 1.090945 5.402955 7.476050 8.153636 8.835363 9.416862 9.723347 7.498592 7.420545 5.155868 5.554556 6.837492 8.240309 7.010584 7.431577 5.487962 4.777878 5.971129 0.000000 6.199273 9.258353 4.410789 8.880519 4.201869 2.482877 8.131670 9.827104 8.604305 10.830823 10.356613 9.024230 6.937906 3.183805 4.492844 2.786975 5.679439 7.190428 4.967010 2.179194 6.341826 2.865272 1.095514 3.437787 2.178783 3.922360 3.444953 10.371975 9.610936 9.009700 7.839116 11.172728 11.761914 11.131273 10.387805 3.649943 2.604537 3.828099 6.898088 0.000000 3.766212 9.181367 7.023151 7.698079 4.275948 4.916499 6.671270 7.480812 6.811976 8.665230 8.344063 7.470869 6.156663 3.707521 4.751555 2.734981 4.856948 7.180959 6.068917 2.178019 7.157124 3.936979 3.438851 1.097036 3.916761 2.178489 3.441732 7.960695 6.861398 7.606518 5.914217 9.349672 9.320706 9.314701 8.017387 3.393691 4.413112 2.324073 8.141412 4.343741 0.000000 7.757868 11.628732 6.704962 10.777778 6.291252 4.842530 10.187607 11.730180 10.661260 12.765734 12.221399 10.970988 9.106674 5.228222 6.698786 4.749597 7.749103 9.516854 7.330690 3.444930 8.732970 5.114238 2.174010 3.915480 1.095769 3.437959 2.179254 12.283887 11.341271 11.195085 9.847441 13.237261 13.613595 13.016055 12.079332 5.266902 4.734540 5.580236 9.317214 2.504281 5.012513 0.000000 6.001921 11.572615 8.656592 9.835179 6.338909 6.439253 9.070095 9.850930 9.278192 10.992554 10.576490 9.740496 8.532330 5.570199 6.881714 4.722919 7.174606 9.515337 8.124169 3.448582 9.347727 5.783633 3.922730 2.176788 3.439234 1.095730 2.180104 10.330077 9.131679 10.102395 8.398079 11.743225 11.573878 11.508301 10.120399 5.102784 5.933111 4.680750 10.277477 5.018053 2.505007 4.346475 0.000000 7.689825 12.633202 8.534835 11.194753 7.139437 6.419015 10.586819 11.750412 10.950629 12.845034 12.325481 11.283486 9.770823 6.156223 7.655951 5.471126 8.356466 10.498019 8.635604 3.938364 10.002312 6.235989 3.445484 3.442491 2.182102 2.180868 1.095733 12.276354 11.151480 11.662618 10.085499 13.492448 13.542977 13.189279 11.975283 5.848994 6.060902 5.906110 10.772362 4.349903 4.347860 2.512998 2.514278 0.000000 5.783974 7.168093 5.146800 8.156097 0.996804 2.388220 6.382396 7.387874 6.109998 8.630967 8.803384 7.717481 5.475349 4.293416 4.330387 3.282401 4.854163 5.606672 4.571259 4.275055 5.212838 1.968353 4.843419 5.163996 6.072417 6.334448 6.729924 7.511627 7.505134 6.124487 5.213706 8.728463 9.546931 9.693802 9.127847 5.230766 4.607188 3.353689 5.747603 4.602846 5.195335 6.713241 7.129375 7.747321 0.000000 0.1185265 0.0675844 0.0475304 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= 303 303 303 303 304 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19110 NPrTT= 95406 LenC2= 16156 LenP2D= 49695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 4.25D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 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= 302 302 302 302 302 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1085.79020309290 -1085.31815723275 0.472045860152 -1085.90814906366 -0.589991830914 -1086.08489202911 -0.176742965451 -1086.20341055240 -0.118518523293 -1086.24472786462 -0.041317312214 -1086.25029379847 -0.005565933854 -1086.25129342712 -0.000999628645 -1086.25139619439 -0.000102767277 -1086.25141023984 -0.000014045450 -1086.25141344438 -0.000003204541 -1086.25141427662 -0.000000832234 -1086.25141440299 -0.000000126374 -1086.25141442453 -0.000000021535 -1086.25141442733 -0.000000002799 -1086.25141442776 -0.000000000432 -1086.25141442774 0.000000000014 -1086.25141442776 -0.000000000013 -1086.25141443 18 1.058131019676e+03 -7.088671847497e+03 2.658368337663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 308791 IEndB= 308791 NGot= 402653184 MDV= 402456824 LenX= 402456824 LenY= 402360902 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. -4.49044017e-01 6.85427955e-01 -1.65196347e+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 53 53 53 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 1 -0.003365901 0.010187386 -0.000302064 -0.011732278 -0.000179383 -0.001607235 0.007700065 -0.013004157 0.005497771 0.009116766 -0.017821786 0.067228195 -0.021199114 -0.002169686 -0.021832208 0.054034774 -0.029197308 0.032072390 0.000806879 0.002831601 -0.011997893 0.001830039 0.003153195 -0.006088929 0.001873869 -0.002380757 -0.003146319 -0.007858389 0.004463786 -0.005294389 -0.009199361 0.008238361 0.004166100 0.000180721 0.006379314 -0.051072737 -0.018640685 0.013748406 -0.001718457 0.003668077 0.004606950 0.024844424 0.014816434 0.000033481 0.007046972 -0.000924437 0.009056392 -0.012452271 -0.003187233 -0.002349701 -0.000339824 0.000865371 -0.000460460 0.000335027 -0.003689425 -0.003159971 0.000114347 -0.005230864 -0.004197475 -0.004324583 -0.004113567 -0.017107422 0.000068890 -0.039500148 0.024490475 -0.027077363 0.002028487 -0.008573802 0.006430274 -0.003110599 0.002366632 -0.003538869 0.007385094 -0.002258518 0.005794595 -0.000751125 0.009611662 -0.004037388 0.007709844 0.007156127 0.001771871 -0.000099175 -0.002291152 -0.000317161 -0.000022208 -0.001591752 0.001589078 0.002004065 0.003393441 -0.000080253 -0.003258341 -0.000329623 0.003740295 0.001459935 -0.000570503 -0.000697134 0.000225662 -0.000223828 0.000295179 0.005201259 -0.001263418 -0.000735110 0.000651346 -0.003103174 -0.001338141 -0.001153078 -0.004949158 -0.008445846 -0.003607920 0.002012391 -0.006372797 0.010392927 -0.006515993 0.010672978 0.001092173 0.004526135 -0.000280604 0.000306898 -0.000386895 0.000256193 -0.003173699 -0.000071456 -0.002607946 0.003587525 -0.000953452 0.002452233 -0.000248161 0.004644884 -0.002091677 0.003644417 0.003570336 0.000707884 0.003483083 0.000639873 0.002712497 0.067228195 0.012301944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.27066753117 -1086.27110896462 -0.000441433454 -1086.27110921819 -0.000000253573 -1086.27111037304 -0.000001154850 -1086.27111214735 -0.000001774309 -1086.27111229921 -0.000000151861 -1086.27111230578 -0.000000006570 -1086.27111230653 -0.000000000747 -1086.27111230669 -0.000000000156 -1086.27111230666 0.000000000023 -1086.27111231 10 1.057075076763e+03 -7.034127012987e+03 2.631715709373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 308791 IEndB= 308791 NGot= 402653184 MDV= 402456824 LenX= 402456824 LenY= 402360902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818720 -18.774319 -18.729916 -14.044274 -10.044220 -10.001386 -9.981780 -9.981176 -9.978993 -9.978055 -9.958705 -9.948691 -9.942176 -9.938764 -9.926080 -9.925883 -9.913834 -9.911678 -9.911298 -9.910549 -9.910264 -9.909844 -9.909513 -9.906366 -1.024073 -0.949622 -0.943947 -0.874793 -0.820068 -0.788758 -0.759065 -0.748027 -0.726799 -0.715223 -0.687563 -0.678830 -0.675259 -0.655550 -0.651893 -0.645752 -0.618721 -0.603548 -0.577672 -0.568952 -0.554173 -0.552561 -0.541467 -0.522126 -0.500024 -0.479526 -0.469279 -0.463844 -0.451253 -0.440296 -0.429052 -0.424351 -0.418585 -0.409807 -0.408104 -0.403087 -0.396946 -0.395651 -0.391948 -0.387810 -0.377630 -0.374987 -0.370591 -0.363472 -0.354690 -0.349152 -0.345767 -0.335802 -0.332538 -0.327984 -0.321743 -0.316115 -0.311735 -0.306424 -0.305687 -0.304482 -0.300071 -0.289733 -0.283901 -0.281745 -0.252433 -0.248270 -0.245368 -0.243281 -0.236350 -0.230110 -0.228189 -0.224814 -0.222487 -0.214643 -0.199527 -0.108454 -0.076022 -0.075455 -0.066205 -0.065456 -0.063120 -0.042408 -0.037708 -0.027290 0.017148 0.021846 0.026264 0.032906 0.037363 0.039744 0.043989 0.047918 0.051643 0.057774 0.063187 0.082802 0.090837 0.095198 0.104985 0.111118 0.115529 0.118549 0.119156 0.122941 0.125966 0.134737 0.137475 0.138642 0.145196 0.146236 0.158417 0.163019 0.164530 0.166645 0.169352 0.175864 0.177454 0.183340 0.187623 0.189016 0.196423 0.202428 0.207806 0.211554 0.214884 0.220839 0.227828 0.234117 0.238646 0.242631 0.249988 0.257662 0.261447 0.271558 0.276217 0.279380 0.284430 0.285520 0.295186 0.301220 0.304813 0.311677 0.317412 0.323848 0.326374 0.332425 0.333691 0.335263 0.338804 0.347343 0.351820 0.357435 0.360530 0.366722 0.373614 0.379203 0.380428 0.385829 0.395533 0.397498 0.402951 0.405308 0.412516 0.413337 0.415560 0.420443 0.428464 0.432244 0.440923 0.444077 0.449307 0.454127 0.454815 0.460867 0.466257 0.473581 0.478515 0.489572 0.492041 0.497386 0.500790 0.507301 0.519241 0.522589 0.529765 0.547295 0.550714 0.568175 0.581360 0.590387 0.602704 0.618161 0.621661 0.624545 0.634642 0.644550 0.652959 0.671769 0.680968 0.687403 0.693880 0.711632 0.726101 0.737727 0.763035 0.778900 0.795213 0.799052 0.803329 0.805372 0.822096 0.831812 0.848008 0.856198 0.860347 0.870877 0.882064 0.898124 0.899930 0.912910 0.932771 0.946710 0.952094 0.964793 0.972133 0.983383 0.986333 0.992048 1.014406 1.021813 1.030812 1.033961 1.052881 1.062174 1.078230 1.092609 1.100594 1.106333 1.115831 1.124547 1.138862 1.151125 1.167394 1.179575 1.192666 1.238023 1.243708 1.261625 1.271802 1.293484 1.309524 1.334847 1.345461 1.365638 1.373690 1.392760 1.461531 1.511683 1.564332 1.624080 1.720200 1.740986 13.291880 13.864598 14.291471 22.265911 22.342359 22.437148 22.450078 22.511320 22.541636 22.551867 22.555231 22.562944 22.588219 22.632754 22.641765 22.651232 22.660270 22.670946 22.677315 22.681506 22.697673 22.777068 22.792606 31.561565 41.453236 41.541207 41.586861 29.115959 29.116705 29.117031 22.045148 15.956701 15.957890 15.955261 15.955455 15.956520 15.955798 15.955012 15.958390 15.953512 15.955558 15.955738 15.955270 15.957394 15.954692 15.955645 15.956108 15.958070 15.955777 15.955808 15.954231 2.510987 2.360863 2.856684 2.060087 1.516216 1.472518 1.436222 1.407892 1.434342 1.395553 1.591050 1.589611 1.326154 0.596178 1.367327 0.961702 1.429520 1.434208 1.498995 1.635166 1.411083 1.415005 1.440798 1.562586 1.404558 1.237749 1.164856 1.217460 1.445824 1.217261 1.333880 1.279035 1.939495 1.383855 1.455251 1.091471 1.359184 1.204370 1.194564 1.380033 1.251803 1.214621 1.268664 1.462179 1.491527 1.964315 1.487645 1.439641 1.124633 1.211803 1.082288 1.254683 1.506940 1.455774 1.348388 1.359867 1.299901 1.332065 0.995909 2.015314 0.772913 0.839019 0.975820 0.809783 1.370656 1.175360 1.200993 0.975420 1.103351 1.855979 2.357015 1.249493 1.595605 1.427996 1.286908 1.342325 2.060094 1.379863 1.625155 2.026474 0.800844 0.387698 0.454089 0.482324 0.763059 0.469908 0.581845 0.498420 0.369702 1.176896 0.683904 1.654430 1.635538 1.109096 1.188850 1.275918 1.575560 1.256186 1.589767 1.215358 1.009790 1.269254 1.206828 1.318072 1.640114 1.284010 1.363147 1.345106 1.385473 1.529374 1.473761 1.430796 1.370925 1.381927 1.562037 1.304859 1.433225 1.166923 1.162747 1.377278 1.320870 1.205064 1.214092 1.558140 1.562050 1.449740 1.360262 1.303173 1.497033 1.357064 1.404765 1.417077 1.521151 1.397288 1.585934 1.769375 1.437433 1.664224 1.972162 1.712055 1.692257 1.771709 1.858336 1.893445 1.694836 1.883677 1.588677 1.729862 1.846574 1.720904 1.607075 1.785885 1.773113 2.196078 1.948795 1.793191 1.855736 2.118750 2.223661 1.867830 2.124957 1.999672 1.810509 2.111152 1.972918 2.099143 1.832750 2.256711 1.841765 2.029572 1.862595 1.970398 2.060938 2.105463 2.668114 1.915597 1.996579 2.152044 2.045638 2.282933 2.008900 2.818175 2.635277 2.098987 2.273118 2.258151 2.257596 2.806427 2.858041 2.656114 2.147551 2.021729 1.991919 2.101627 2.236562 2.118806 2.545645 2.210130 2.367646 2.323451 1.752295 2.496118 2.187427 1.988515 2.154992 1.820373 2.707239 2.482466 2.374945 2.850733 2.599737 2.535854 2.311541 2.684651 2.626830 2.883106 2.644121 2.904156 2.889072 2.713838 2.995498 2.908075 2.864367 2.667204 2.429642 2.593061 2.824413 2.852684 3.018717 2.897042 2.885554 2.688686 2.841046 2.690544 2.631239 2.630374 2.675646 2.583280 2.757722 2.627829 2.836083 2.578233 2.657117 2.454161 2.332601 2.410931 2.635302 2.713351 2.785831 2.800566 2.671429 2.877477 2.696100 3.020813 4.210191 4.768777 5.239181 5.186931 2.881972 2.967581 3.043454 57.405882 57.404917 57.405744 57.400116 57.398906 57.385824 57.391493 57.405510 57.385721 57.402458 57.396463 57.386042 57.378504 57.380407 57.382734 57.369038 57.388505 57.389322 57.382038 57.380094 80.072160 105.853470 105.840011 105.842461 1.057075076763D+03 PT20453.600S 2017-11-20T15:54:18.000+01:00 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 I I I 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 H 0.136398 0.135064 0.148560 -0.211381 -0.412520 -0.185599 -0.319888 -0.399371 -0.392906 -0.403221 -0.495861 0.187302 0.786528 -0.769195 0.831750 -0.300952 -0.712042 -0.541321 -0.655058 0.498068 -0.091150 0.134499 -0.336951 -0.448864 -0.264094 -0.231393 -0.245267 0.214672 0.220572 0.234500 0.240624 0.212290 0.222358 0.249989 0.242522 0.290366 0.282433 0.288589 0.274569 0.267997 0.244302 0.231353 0.229544 0.232990 0.379195 0.00000 -10.00139 -9.98178 -9.98118 -9.97899 -9.97805 -9.95870 -9.94869 -9.94218 -9.93876 -9.92608 -9.92588 -9.91383 -9.91168 -9.91130 -9.91055 -9.91026 -9.90984 -9.90951 -9.90637 -1.02407 -0.94962 -0.94395 -0.87479 -0.82007 -0.78876 -0.75907 -0.74803 -0.72680 -0.71522 -0.68756 -0.67883 -0.67526 -0.65555 -0.65189 -0.64575 -0.61872 -0.60355 -0.57767 -0.56895 -0.55417 -0.55256 -0.54147 -0.52213 -0.50002 -0.47953 -0.46928 -0.46384 -0.45125 -0.44030 -0.42905 -0.42435 -0.41859 -0.40981 -0.40810 -0.40309 -0.39695 -0.39565 -0.39195 -0.38781 -0.37763 -0.37499 -0.37059 -0.36347 -0.35469 -0.34915 -0.34577 -0.33580 -0.33254 -0.32798 -0.32174 -0.31612 -0.31174 -0.30642 -0.30569 -0.30448 -0.30007 -0.28973 -0.28390 -0.28175 -0.25243 -0.24827 -0.24537 -0.24328 -0.23635 -0.23011 -0.22819 -0.22481 -0.22249 -0.21464 -0.19953 -0.10845 -0.07602 -0.07545 -0.06621 -0.06546 -0.06312 -0.04241 -0.03771 -0.02729 0.01715 0.02185 0.02626 0.03291 0.03736 0.03974 0.04399 0.04792 0.05164 0.05777 0.06319 0.08280 0.09084 0.09520 0.10498 0.11112 0.11553 0.11855 0.11916 0.12294 0.12597 0.13474 0.13747 0.13864 0.14520 0.14624 0.15842 0.16302 0.16453 0.16664 0.16935 0.17586 0.17745 0.18334 0.18762 0.18902 0.19642 0.20243 0.20781 0.21155 0.21488 0.22084 0.22783 0.23412 0.23865 0.24263 0.24999 0.25766 0.26145 0.27156 0.27622 0.27938 0.28443 0.28552 0.29519 0.30122 0.30481 0.31168 0.31741 0.32385 0.32637 0.33242 0.33369 0.33526 0.33880 0.34734 0.35182 0.35743 0.36053 0.36672 0.37361 0.37920 0.38043 0.38583 0.39553 0.39750 0.40295 0.40531 0.41252 0.41334 0.41556 0.42044 0.42846 0.43224 0.44092 0.44408 0.44931 0.45413 0.45481 0.46087 0.46626 0.47358 0.47852 0.48957 0.49204 0.49739 0.50079 0.50730 0.51924 0.52259 0.52976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.03807 0.96495 1.07042 0.70106 1.05244 0.81390 0.31778 0.83946 0.04558 0.01586 0.03146 1.03741 0.96607 0.75472 1.01439 1.05710 0.37629 0.74960 0.83690 0.01545 0.03635 0.02939 1.03814 0.96523 0.92829 0.88694 1.01131 0.60890 0.57816 0.76667 0.02310 0.02269 0.02731 1.13252 0.85917 0.97197 0.87055 1.20868 1.12392 1.04518 0.40992 0.38956 0.23098 1.13239 0.85933 0.95633 0.89165 1.22344 1.16296 1.05203 0.47040 0.38586 0.27970 1.13254 0.85913 0.97677 0.85814 1.04445 1.09253 1.23842 0.33583 0.25505 0.43263 1.15918 0.83097 0.81088 0.77032 1.03561 1.09670 0.95136 0.22508 0.33077 0.08671 1.17426 0.81424 0.72239 0.63923 0.87156 0.88452 0.91272 0.07779 0.13496 0.16798 1.17434 0.81419 0.73297 0.63819 0.94851 0.92909 0.74672 0.18992 0.15234 0.07071 1.17427 0.81428 0.72196 0.63350 0.88286 0.92974 0.85127 0.12037 0.21298 0.05698 1.17425 0.81417 0.72501 0.64645 0.89156 0.90445 0.89015 0.18190 0.17137 0.09037 1.17459 0.81407 0.79187 0.26630 0.82705 0.78923 0.84725 0.11761 0.13329 0.04990 1.17433 0.81394 0.75813 0.31410 0.86699 0.87576 0.83605 -0.23361 -0.28164 0.11315 1.17427 0.81404 0.72127 0.71033 0.85492 0.95097 0.86705 0.10003 0.38118 0.12451 1.17438 0.81387 0.75392 0.39735 0.90995 0.87969 0.79270 -0.11849 -0.46889 0.10152 1.17426 0.81392 0.72154 0.68212 0.89356 0.87931 0.87497 0.09032 0.08916 0.09018 1.17456 0.81364 0.73666 0.82173 0.91701 0.76944 0.82210 0.21192 0.10399 0.30129 1.17454 0.81378 0.74108 0.76275 0.80137 0.90105 0.81928 0.10422 0.10788 0.27628 1.17456 0.81378 0.73891 0.79217 0.85399 0.85382 0.80357 0.18505 0.14458 0.26752 1.17440 0.81394 0.75318 0.40819 0.87413 0.90811 0.79689 -0.15937 -0.20525 0.13864 1.17438 0.81399 0.75890 0.50080 0.88384 0.94974 0.78899 -0.13191 0.18981 0.17333 1.17470 0.81381 0.80872 0.27479 0.73713 0.88552 0.79195 0.13935 0.11009 0.10006 1.17437 0.81401 0.75206 0.56054 0.89549 0.94568 0.77575 0.02615 0.20702 0.20937 1.17439 0.81401 0.75253 0.56395 0.91409 0.90824 0.78903 0.15610 0.11015 0.24474 1.17441 0.81412 0.75479 0.53506 0.91264 0.91206 0.77932 0.11975 0.00942 0.23253 1.17441 0.81414 0.75529 0.52411 0.89448 0.93093 0.77936 -0.00514 0.15709 0.20276 1.17442 0.81416 0.75562 0.53754 0.91388 0.90961 0.77790 0.12782 0.02070 0.20865 0.51240 0.27072 0.51267 0.26757 0.51332 0.24696 0.51430 0.23541 0.51306 0.27401 0.51408 0.26409 0.50810 0.23772 0.50711 0.25331 0.50675 0.21032 0.50863 0.22064 0.51150 0.21770 0.51136 0.21154 0.51154 0.21903 0.51576 0.25339 0.51583 0.25629 0.51604 0.25579 0.51571 0.25423 0.47251 0.15001 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 I I I 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 H 0.109018 0.126327 0.143272 -0.242438 -0.414092 -0.225507 -0.297589 -0.399653 -0.396963 -0.398208 -0.489666 0.188837 0.762811 -0.698557 0.763998 -0.309338 -0.672324 -0.502225 -0.627939 0.497135 -0.101874 0.163891 -0.360451 -0.427253 -0.244098 -0.227431 -0.240291 0.216875 0.219760 0.239724 0.250293 0.212935 0.221831 0.254180 0.239584 0.282932 0.270727 0.270804 0.277101 0.269427 0.230854 0.227879 0.228171 0.230058 0.377474 0.00000 -2.24276458e-01 7.02244111e-01 -1.78925877e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5701 1.7849 -4.5478 4.9187 -185.8334 -189.9567 -205.7666 1.8076 21.2553 -3.5839 8.0189 3.8955 -11.9144 1.8076 21.2553 -3.5839 169.2669 163.1872 -169.8925 56.0162 100.4515 -74.7901 94.3216 15.6586 -44.8805 10.2745 -13245.8394 -4940.7998 -1720.9008 -156.7185 332.3757 -196.2804 423.7301 -119.3236 544.6255 -3026.1300 -2833.1796 -1113.7988 91.8123 -42.3115 -162.7114 0 -1086.2711123 9.423E-9 8.147E-6 5.9618374,2.8962284,-8.8580658,1.3439092,15.8027883,-2.6645078 C01 [X(C20H18I3N1O3)] -0.2242765 0.7022441 -1.7892588 @ -0.000001494 -0.000004731 -0.000002773 0.000008359 -0.000000037 0.000009266 0.000003515 -0.000005020 0.000004172 0.000001597 0.000003968 -0.000007771 0.000002964 -0.000006629 0.000002024 0.000003636 0.000016062 0.000004160 0.000007231 0.000008824 0.000013813 0.000001330 -0.000011030 0.000004299 0.000000996 -0.000000279 -0.000007820 0.000001775 0.000001502 0.000000194 0.000000722 0.000001609 -0.000006145 -0.000014105 -0.000004740 0.000021040 0.000001100 -0.000005599 -0.000003938 -0.000002651 0.000003460 -0.000026299 -0.000001375 -0.000002295 0.000012155 0.000021048 0.000018590 0.000005305 0.000005959 0.000009825 0.000002844 -0.000018495 0.000014654 0.000003861 -0.000007945 0.000007195 0.000011382 0.000002211 0.000011707 -0.000005515 0.000008494 -0.000009619 0.000005341 -0.000027297 -0.000036567 0.000002860 -0.000000690 0.000000410 0.000002581 -0.000000688 -0.000008614 -0.000009063 0.000002641 -0.000002441 -0.000004848 0.000001846 0.000002158 -0.000009163 -0.000000197 0.000004262 -0.000010917 -0.000002090 -0.000006433 -0.000002365 -0.000001551 -0.000003027 -0.000005082 -0.000001564 -0.000005604 0.000006243 -0.000003407 -0.000005204 0.000002757 -0.000001387 -0.000005194 0.000004636 -0.000001954 -0.000003693 -0.000000635 0.000003185 0.000006266 0.000003388 0.000003332 0.000003504 -0.000008508 -0.000002603 0.000001847 0.000001625 0.000003578 0.000002781 -0.000003525 0.000003137 -0.000002154 0.000000147 0.000000263 0.000004693 0.000020712 0.000002584 0.000003747 0.000000718 -0.000001601 -0.000000239 -0.000007890 0.000001537 0.000003097 -0.000003193 0.000001237 0.000000428 -0.000013964 0.000002460 0.000003245 -0.000011650 -0.000005645 -0.000004681 0.000005544 682.9323100000005 AuxInfo=1/0/N:27,25,26,10,8,23,24,11,9,14,21,20,16,15,19,18,12,17,13,22,3,2,1,7,4,5,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,27.1/rA:45IIIO1OO1NCCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s14;s14;s1s13s15;s2s13;s3s15;s16;s18s19;s5s6s16;s20;s20;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s21;s23;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210847 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 682.9323100000005 0 1 AuxInfo=1/0/N:27,25,26,10,8,23,24,11,9,14,21,20,16,15,19,18,12,17,13,22,3,2,1,7,4,5,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,27.1/rA:45IIIO1OO1NCCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s14;s14;s1s13s15;s2s13;s3s15;s16;s18s19;s5s6s16;s20;s20;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s21;s23;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18070.inp" -scrdir="/scratch/" chk=000210847-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 000210847 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 45 127 127 127 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 1 126.9004000 126.9004000 126.9004000 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 1.0078250 5 5 5 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 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 (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| 0.000829 0.000135 0.080131 0.025584 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.906187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2259.0651384297 309 705 309 95 95 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 45 45 45 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 0 682.9323100000005 AuxInfo=1/0/N:27,25,26,10,8,23,24,11,9,14,21,20,16,15,19,18,12,17,13,22,3,2,1,7,4,5,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,27.1/rA:45IIIO1OO1NCCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s14;s14;s1s13s15;s2s13;s3s15;s16;s18s19;s5s6s16;s20;s20;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s21;s23;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.140740 0.000000 6.280236 6.030082 0.000000 4.026723 3.880403 6.770205 0.000000 4.853691 6.962606 5.000404 7.495725 0.000000 5.892713 7.676613 3.611429 8.208531 2.318042 0.000000 3.196895 3.318366 6.424947 2.323673 5.779443 6.997454 0.000000 4.365737 4.957410 8.703580 4.194482 6.827118 8.581665 2.510194 0.000000 3.744666 3.865412 7.237883 3.720867 5.589460 7.218615 1.492923 1.537028 0.000000 5.217093 4.758876 9.249440 3.753827 8.082330 9.647505 2.865380 1.541300 2.523411 0.000000 4.648207 4.613532 8.669264 2.444562 8.163475 9.442303 2.507105 2.515488 2.987305 1.542727 0.000000 3.746701 3.685882 7.156920 1.265629 7.075104 8.128263 1.405107 2.935336 2.580464 2.590551 1.528690 0.000000 3.063114 3.119628 4.988013 2.728093 4.895172 5.781322 1.437959 3.817376 2.489291 4.287211 3.824014 2.432335 0.000000 3.377494 6.536842 3.455923 5.707844 3.522036 3.134845 5.069066 6.975418 5.768899 7.811209 7.217850 5.860477 3.905071 0.000000 3.136416 5.016652 3.167041 4.548604 3.659848 3.716687 3.822909 5.953165 4.629032 6.663587 6.095849 4.665170 2.513737 1.520669 0.000000 3.665175 7.306617 4.409272 6.725972 2.414269 2.489657 5.622459 7.092384 5.944996 8.177168 7.832786 6.619308 4.623732 1.572878 2.602477 0.000000 2.164006 4.438776 4.462680 3.482684 4.113201 4.829169 2.493027 4.584538 3.352548 5.283602 4.736684 3.376743 1.421471 2.578869 1.427787 3.329634 0.000000 4.401390 2.145594 4.381510 3.323614 5.235282 5.804937 2.487371 4.766733 3.367250 5.040620 4.639544 3.262358 1.417725 4.392189 2.871816 5.225101 2.427181 0.000000 4.442682 4.407005 2.160693 4.852983 4.176844 3.856026 4.272151 6.556559 5.113046 7.109941 6.569049 5.077501 2.834212 2.585427 1.426413 3.637087 2.412699 2.434263 0.000000 4.527870 8.792307 5.324061 7.881969 3.502757 3.125061 6.958439 8.316852 7.295557 9.420628 9.011075 7.848944 6.027080 2.542756 3.922840 1.533848 4.659580 6.683121 4.945660 0.000000 4.959411 3.069014 3.035558 4.358101 4.939585 4.967810 3.777085 6.076480 4.619363 6.435587 5.973063 4.527347 2.458855 3.890144 2.488470 4.838910 2.800840 1.406125 1.411401 6.240908 0.000000 4.804852 7.225391 4.082154 7.448817 1.402880 1.249796 6.096811 7.522641 6.235574 8.657411 8.493792 7.258100 5.006006 2.550654 3.111090 1.525352 3.978214 5.289502 3.640323 2.530108 4.723353 0.000000 5.791562 9.584936 5.216322 8.849502 4.283643 3.101330 8.079703 9.609788 8.505596 10.663404 10.190586 8.941920 7.011146 3.217102 4.665150 2.577832 5.665071 7.471098 5.416388 1.418804 6.793597 3.076244 0.000000 4.466751 9.547253 6.638837 8.210231 4.319783 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4.632787 7.680211 6.687179 7.620838 5.385996 5.465206 7.249083 8.845785 6.740341 7.907382 10.153638 8.845162 11.291522 10.133381 11.288261 0.000000 3.834289 5.786798 8.923264 4.343607 6.836142 8.597381 2.872343 1.107263 2.177990 2.179081 2.736264 3.178960 4.110018 6.797298 5.966876 6.851081 4.574868 5.275745 6.782307 7.933882 6.510234 7.465382 9.277711 7.786509 10.320756 9.006098 10.205227 1.784967 0.000000 4.710618 3.280430 7.265155 4.234951 5.769678 7.377732 2.125923 2.181827 1.109754 2.877334 3.554107 3.165639 2.846409 6.281996 5.024151 6.454934 3.917453 3.261749 5.227733 7.888456 4.504210 6.504927 9.023839 8.266543 10.311344 9.657697 10.600363 2.426284 3.088241 0.000000 3.292366 4.542527 6.952819 4.390236 4.650662 6.440809 2.113534 2.185599 1.106026 3.482534 3.901797 3.366900 2.633337 5.191762 4.235376 5.124740 3.061628 3.623422 4.889580 6.443800 4.657221 5.387327 7.690167 6.652452 8.896925 8.019444 9.047081 2.567929 2.447008 1.790415 0.000000 5.920995 4.148653 9.219300 4.037070 8.285166 9.806626 3.126360 2.178476 2.745614 1.107917 2.186872 2.955781 4.419229 8.176310 6.902527 8.581192 5.608274 4.872613 7.136043 9.917545 6.273788 8.900009 11.105022 10.116239 12.319109 11.437449 12.475608 2.548503 3.093829 2.656354 3.802952 0.000000 5.957290 5.785465 10.332726 4.601453 8.984782 10.631878 3.921829 2.193683 3.492113 1.105345 2.182559 3.523560 5.355837 8.760321 7.679408 9.070794 6.276733 6.143939 8.187028 10.250116 7.537850 9.600846 11.533084 10.204147 12.630390 11.431410 12.589284 2.528381 2.549344 3.846154 4.344168 1.779840 0.000000 5.571249 4.722091 9.130744 2.602029 9.083098 10.237788 3.318862 3.490560 3.922760 2.210043 1.103879 2.124839 4.498200 7.959187 6.780886 8.705577 5.499177 5.085518 7.107242 9.891174 6.390723 9.354107 11.014622 10.027367 12.126635 11.238576 12.233485 4.366209 3.795511 4.303626 4.904631 2.494397 2.606438 0.000000 4.390015 5.607614 9.099566 2.827446 8.401996 9.691962 3.074078 2.859967 3.537218 2.186168 1.108906 2.125887 4.329223 7.280908 6.339516 7.854610 4.961826 5.344515 7.008211 8.894965 6.605340 8.680402 10.113462 8.822658 11.124998 9.967341 11.063431 3.841357 2.634114 4.315327 4.251907 3.096448 2.460089 1.770671 0.000000 2.975929 7.008172 4.289864 5.522104 4.375477 4.122456 5.172534 7.017006 5.978776 7.786073 7.052771 5.763618 4.185334 1.105581 2.162318 2.162977 2.801979 4.886480 3.361316 2.666747 4.567638 3.473463 3.424075 3.281317 4.460756 4.353941 4.853572 7.803237 6.694065 6.644238 5.453006 8.272688 8.667462 7.782053 6.961779 0.000000 4.441783 6.994618 2.792262 6.398837 3.997710 2.901236 5.942435 7.974241 6.707046 8.748385 8.103968 6.684158 4.670289 1.102502 2.164298 2.184502 3.466383 4.891433 2.688213 2.785249 4.095058 2.776982 2.938219 3.977651 4.181991 4.969297 5.055818 8.680780 7.849373 7.129029 6.172017 9.047542 9.726920 8.772833 8.211427 1.779695 0.000000 2.953837 7.104176 5.194386 6.359300 2.364054 3.312860 5.044640 6.228612 5.198746 7.402156 7.162858 6.082865 4.272820 2.191989 2.808366 1.101222 3.036249 5.102483 4.012661 2.155295 5.013535 2.126382 3.456898 2.596531 4.608301 4.007278 4.832480 6.713723 5.918222 5.797816 4.302700 7.874295 8.238720 8.106268 7.133368 2.522213 3.087014 0.000000 6.048618 3.112239 3.043204 5.080178 5.633026 5.437069 4.654754 6.889254 5.441729 7.139231 6.711881 5.314375 3.445089 4.760683 3.470772 5.702185 3.891542 2.170035 2.176220 7.067060 1.090944 5.402954 7.476050 8.153635 8.835362 9.416861 9.723347 7.498592 7.420545 5.155868 5.554556 6.837493 8.240308 7.010584 7.431577 5.487961 4.777877 5.971129 0.000000 6.199273 9.258354 4.410790 8.880519 4.201870 2.482878 8.131671 9.827105 8.604305 10.830824 10.356613 9.024230 6.937906 3.183806 4.492844 2.786976 5.679439 7.190428 4.967011 2.179194 6.341826 2.865273 1.095514 3.437786 2.178783 3.922359 3.444953 10.371975 9.610936 9.009700 7.839117 11.172728 11.761914 11.131274 10.387805 3.649943 2.604537 3.828099 6.898088 0.000000 3.766212 9.181368 7.023151 7.698078 4.275949 4.916500 6.671270 7.480812 6.811976 8.665230 8.344062 7.470869 6.156663 3.707521 4.751555 2.734982 4.856948 7.180959 6.068917 2.178019 7.157125 3.936979 3.438851 1.097036 3.916761 2.178490 3.441732 7.960694 6.861398 7.606518 5.914217 9.349672 9.320706 9.314701 8.017387 3.393692 4.413112 2.324074 8.141412 4.343741 0.000000 7.757868 11.628732 6.704962 10.777778 6.291253 4.842530 10.187607 11.730180 10.661261 12.765734 12.221399 10.970988 9.106674 5.228222 6.698786 4.749597 7.749103 9.516854 7.330690 3.444930 8.732970 5.114238 2.174010 3.915480 1.095769 3.437959 2.179254 12.283887 11.341271 11.195085 9.847441 13.237261 13.613594 13.016055 12.079333 5.266903 4.734540 5.580236 9.317213 2.504280 5.012514 0.000000 6.001921 11.572615 8.656592 9.835178 6.338909 6.439253 9.070095 9.850930 9.278192 10.992554 10.576490 9.740496 8.532329 5.570199 6.881713 4.722919 7.174606 9.515337 8.124168 3.448581 9.347727 5.783632 3.922730 2.176788 3.439234 1.095730 2.180104 10.330076 9.131679 10.102395 8.398079 11.743225 11.573877 11.508301 10.120399 5.102783 5.933111 4.680750 10.277476 5.018052 2.505007 4.346476 0.000000 7.689824 12.633203 8.534835 11.194753 7.139437 6.419015 10.586819 11.750413 10.950629 12.845034 12.325481 11.283486 9.770823 6.156223 7.655951 5.471127 8.356466 10.498018 8.635604 3.938363 10.002313 6.235989 3.445484 3.442491 2.182103 2.180868 1.095733 12.276354 11.151480 11.662618 10.085499 13.492448 13.542977 13.189279 11.975283 5.848995 6.060903 5.906110 10.772362 4.349903 4.347859 2.512998 2.514278 0.000000 5.783974 7.168093 5.146800 8.156097 0.996804 2.388219 6.382397 7.387875 6.109999 8.630967 8.803384 7.717481 5.475349 4.293416 4.330386 3.282400 4.854163 5.606671 4.571259 4.275055 5.212838 1.968353 4.843419 5.163996 6.072417 6.334447 6.729924 7.511627 7.505134 6.124487 5.213706 8.728464 9.546931 9.693802 9.127847 5.230766 4.607187 3.353689 5.747602 4.602846 5.195335 6.713240 7.129375 7.747321 0.000000 C20H18I3NO3 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 0 682.9323100000005 AuxInfo=1/0/N:27,25,26,10,8,23,24,11,9,14,21,20,16,15,19,18,12,17,13,22,3,2,1,7,4,5,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,27.1/rA:45IIIO1OO1NCCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s14;s14;s1s13s15;s2s13;s3s15;s16;s18s19;s5s6s16;s20;s20;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s16;s21;s23;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1185265 0.0675844 0.0475304 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= 19110 NPrTT= 95406 LenC2= 16156 LenP2D= 49695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 4.25D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 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= 302 302 302 302 302 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1085.82489463238 -1085.26392260941 0.560972022969 -1085.92701267198 -0.663090062570 -1086.14226603247 -0.215253360485 -1086.22706236912 -0.084796336652 -1086.26606103757 -0.038998668454 -1086.27018067241 -0.004119634836 -1086.27099393401 -0.000813261601 -1086.27109754513 -0.000103611117 -1086.27110759449 -0.000010049367 -1086.27110985474 -0.000002260252 -1086.27111028306 -0.000000428315 -1086.27111032136 -0.000000038301 -1086.27111033725 -0.000000015893 -1086.27111034019 -0.000000002934 -1086.27111034058 -0.000000000388 -1086.27111034070 -0.000000000122 -1086.27111034075 -0.000000000052 -1086.27111034 18 1.057074691547e+03 -7.034127262837e+03 2.631716322519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 309295 IEndB= 309295 NGot= 402653184 MDV= 402456320 LenX= 402456320 LenY= 402360398 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652421 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= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 6.63D+02 8.55D+00. AX will form 138 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.86D+02 3.36D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 9.63D-01 1.05D-01. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 5.74D-04 1.95D-03. 113 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.25D-07 3.02D-05. 16 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.33D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 3.85D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 675 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.551 3.282 342.892 -31.940 3.406 175.750 642.446 18.207 672.657 -75.965 -1.170 309.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10995.600S 2017-11-20T16:40:21.000+01:00 -18.81872 -18.77433 -18.72991 -14.04427 -10.04423 -10.00138 -9.98177 -9.98117 -9.97899 -9.97805 -9.95870 -9.94869 -9.94218 -9.93876 -9.92607 -9.92588 -9.91384 -9.91168 -9.91130 -9.91055 -9.91026 -9.90985 -9.90951 -9.90637 -1.02407 -0.94962 -0.94395 -0.87479 -0.82007 -0.78876 -0.75906 -0.74803 -0.72680 -0.71522 -0.68755 -0.67883 -0.67526 -0.65555 -0.65189 -0.64575 -0.61872 -0.60354 -0.57767 -0.56895 -0.55417 -0.55256 -0.54146 -0.52212 -0.50002 -0.47952 -0.46928 -0.46384 -0.45125 -0.44030 -0.42905 -0.42435 -0.41859 -0.40980 -0.40810 -0.40308 -0.39695 -0.39565 -0.39194 -0.38780 -0.37763 -0.37498 -0.37059 -0.36347 -0.35469 -0.34914 -0.34576 -0.33580 -0.33253 -0.32798 -0.32174 -0.31611 -0.31173 -0.30642 -0.30568 -0.30448 -0.30007 -0.28973 -0.28391 -0.28174 -0.25241 -0.24826 -0.24537 -0.24328 -0.23635 -0.23011 -0.22819 -0.22481 -0.22249 -0.21464 -0.19952 -0.10844 -0.07602 -0.07545 -0.06619 -0.06545 -0.06311 -0.04241 -0.03771 -0.02728 0.01719 0.02186 0.02625 0.03296 0.03739 0.03978 0.04403 0.04791 0.05164 0.05779 0.06323 0.08281 0.09084 0.09521 0.10499 0.11112 0.11553 0.11855 0.11915 0.12294 0.12596 0.13474 0.13746 0.13864 0.14520 0.14626 0.15842 0.16303 0.16454 0.16665 0.16936 0.17587 0.17745 0.18334 0.18762 0.18903 0.19643 0.20242 0.20780 0.21156 0.21488 0.22085 0.22781 0.23412 0.23865 0.24266 0.24997 0.25766 0.26144 0.27155 0.27622 0.27937 0.28444 0.28552 0.29519 0.30122 0.30482 0.31167 0.31741 0.32385 0.32639 0.33240 0.33370 0.33527 0.33877 0.34733 0.35181 0.35743 0.36054 0.36671 0.37362 0.37921 0.38044 0.38581 0.39549 0.39749 0.40291 0.40532 0.41252 0.41332 0.41555 0.42043 0.42845 0.43225 0.44089 0.44407 0.44930 0.45414 0.45479 0.46085 0.46623 0.47357 0.47853 0.48955 0.49204 0.49737 0.50079 0.50731 0.51922 0.52257 0.52975 0.54729 0.55071 0.56821 0.58136 0.59037 0.60271 0.61816 0.62164 0.62448 0.63462 0.64456 0.65296 0.67175 0.68094 0.68737 0.69387 0.71159 0.72610 0.73773 0.76303 0.77888 0.79522 0.79903 0.80332 0.80532 0.82211 0.83181 0.84798 0.85619 0.86035 0.87086 0.88205 0.89813 0.89995 0.91290 0.93276 0.94672 0.95210 0.96478 0.97214 0.98338 0.98633 0.99202 1.01438 1.02182 1.03081 1.03397 1.05288 1.06219 1.07825 1.09261 1.10061 1.10634 1.11583 1.12453 1.13886 1.15110 1.16740 1.17957 1.19266 1.23802 1.24370 1.26162 1.27178 1.29345 1.30950 1.33485 1.34544 1.36563 1.37367 1.39277 1.46154 1.51169 1.56432 1.62409 1.72020 1.74099 13.29189 13.86461 14.29152 22.26591 22.34236 22.43715 22.45007 22.51132 22.54164 22.55187 22.55523 22.56295 22.58822 22.63276 22.64177 22.65123 22.66027 22.67095 22.67732 22.68151 22.69767 22.77707 22.79261 31.56157 41.45324 41.54120 41.58687 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 I I I 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 H 0.109196 0.126392 0.143407 -0.242478 -0.414098 -0.225460 -0.297706 -0.399651 -0.396734 -0.398425 -0.489427 0.188810 0.762806 -0.698676 0.764365 -0.309345 -0.672787 -0.502079 -0.628382 0.497048 -0.101741 0.163827 -0.360441 -0.427338 -0.244070 -0.227433 -0.240281 0.216869 0.219755 0.239725 0.250212 0.212993 0.221857 0.254140 0.239534 0.282917 0.270806 0.270835 0.277070 0.269486 0.230901 0.227883 0.228179 0.230064 0.377476 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 I I I O O O N C C C C C C C C C C C C C C C C C C C C 0.109196 0.126392 0.143407 -0.242478 -0.036622 -0.225460 -0.297706 0.036972 0.093203 0.036424 0.004247 0.188810 0.762806 -0.144953 0.764365 -0.038510 -0.672787 -0.502079 -0.628382 0.497048 0.175329 0.163827 -0.090955 -0.196436 -0.016187 0.000746 -0.010217 0.00000 -2.55154807e-01 -1.14128606e+00 1.54150406e+00 3.99550811e+02 3.28156537e+00 3.42891590e+02 -3.19395373e+01 3.40621414e+00 1.75750003e+02 -1.4882 -0.0003 -0.0003 -0.0002 5.3355 6.2669 15.0218 17.5725 23.6310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9782 17.3960 23.6118 26.2143 36.1851 46.3346 54.5333 61.2996 66.4984 80.6655 85.9860 98.0638 102.6408 104.3178 143.4386 154.0478 155.9597 159.9395 160.7384 167.5974 233.7578 280.4610 290.1243 311.3688 315.1483 317.6999 347.7426 368.5763 405.3717 407.8045 432.3931 444.2289 477.9337 496.6075 498.5791 524.1829 535.6502 560.8026 595.3219 611.9691 618.2977 630.2627 631.9372 646.8915 666.8504 700.2017 707.3562 713.9789 737.2377 765.2078 796.1492 808.2090 824.8058 856.4117 860.2866 878.5612 883.8566 918.3625 922.7103 929.8986 976.6512 980.9718 983.4302 991.0769 995.2073 1002.1071 1008.3908 1029.6018 1041.8836 1056.1008 1084.6478 1091.7711 1093.9633 1145.8043 1160.1026 1169.1094 1173.3689 1176.3107 1193.1641 1195.6159 1220.1966 1236.7978 1243.5418 1254.8880 1269.7123 1270.2358 1295.3874 1311.8895 1322.2827 1323.5087 1333.0507 1343.0376 1347.5197 1351.2120 1364.0092 1387.4289 1398.9848 1406.9634 1444.2936 1445.0691 1465.0689 1465.2449 1477.4588 1482.3145 1490.6409 1510.7691 1542.2323 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