Gaussian 09 GINC-KIMIK2081 CBGUSER 000154758 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:19,22,15,12,14,20,16,18,23,11,21,10,7,5,13,17,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2/rA:40OOON2C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s2s6;s8;s10;s5;s11;s7;s10s12;s9s14;s4s13;s13;s11;s17;s18;s20s21;s3s21;s6;s9;s12;s14;s15;s16;s18;s19;s19;s19;s20;s1;s22;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20948.inp" -scrdir="/scratch/" chk=000154758.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154758 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 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 23 6 35 9 37 23 40 8 17 6 7 12 9 24 8 14 10 16 25 11 15 13 19 15 26 17 18 16 27 28 29 20 21 30 31 32 33 22 34 22 23 36 38 39 1.4282 0.9724 1.4263 0.9724 1.4226 0.9724 1.3532 1.3467 1.5121 1.4129 1.396 1.5379 1.0973 1.4081 1.4743 1.407 1.4982 1.0965 1.3991 1.4021 1.3969 1.5043 1.3893 1.0868 1.402 1.4061 1.3394 1.0846 1.0845 1.0864 1.3923 1.3916 1.0846 1.0946 1.0925 1.0935 1.397 1.0886 1.3891 1.4906 1.0868 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 23 8 6 6 7 1 1 1 5 5 9 5 5 8 4 4 7 2 2 2 6 6 16 8 8 11 10 10 13 5 5 15 11 11 17 7 7 16 10 10 12 9 9 14 4 4 13 13 13 21 11 11 11 31 31 32 17 17 22 18 18 22 20 20 21 3 3 3 21 21 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 35 37 40 17 7 12 12 5 9 24 9 24 24 8 14 14 7 10 10 6 16 25 16 25 25 11 15 15 13 19 19 15 26 26 17 18 18 16 27 27 12 28 28 14 29 29 13 20 20 21 30 30 31 32 33 32 33 33 22 34 34 22 23 23 21 36 36 21 38 39 38 39 39 107.5046 107.5307 107.0013 121.0823 120.9434 119.4224 119.5717 106.8685 109.2691 107.9074 113.6065 109.2174 109.7871 121.1118 118.461 120.4271 121.6153 120.415 117.9692 109.9842 107.4681 107.5017 113.3517 109.9369 108.4012 118.4261 120.8779 120.696 120.7542 119.8451 119.4007 119.963 120.5747 119.458 117.5625 121.938 120.4994 121.2223 119.1451 119.584 120.5045 123.6093 115.8518 123.1024 117.7569 119.1396 121.7598 120.1548 118.0855 120.3475 122.8479 116.7776 110.254 113.6612 112.8525 109.0046 109.2286 101.4536 121.6453 119.7603 118.5944 119.4858 120.3068 120.2074 119.9365 119.2499 120.8135 107.279 109.1641 109.2108 111.4672 111.5797 108.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 37 37 37 40 40 40 17 17 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 1 1 1 5 5 5 24 24 24 5 5 14 14 5 5 8 8 4 4 7 7 2 2 6 6 25 25 8 8 15 15 8 8 11 11 10 10 19 19 10 10 10 13 13 13 5 5 26 26 11 11 18 18 11 11 17 17 7 7 27 27 4 4 13 13 13 13 30 30 17 17 34 34 18 18 23 23 18 18 18 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 6 6 6 9 9 9 23 23 23 8 8 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 16 16 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 19 19 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 5 9 24 6 16 25 21 38 39 7 10 13 20 1 9 24 1 9 24 8 14 8 14 15 26 15 26 2 16 25 2 16 25 2 16 25 4 10 4 10 16 27 16 27 11 15 11 15 14 29 14 29 14 29 13 19 13 19 12 28 12 28 17 18 17 18 31 32 33 31 32 33 10 28 10 28 4 20 4 20 21 30 21 30 9 29 9 29 22 34 22 34 22 23 22 23 21 36 21 36 20 36 20 36 3 38 39 3 38 39 175.0171 -61.6642 57.6658 -60.7816 175.3974 58.8958 179.9606 59.0394 -58.9563 179.8377 0.1041 -0.0633 179.9488 94.282 -26.3054 -149.2331 -82.83 156.5826 33.6549 -177.202 2.6808 -0.0942 179.7886 177.5956 -1.6447 0.4434 -178.7968 154.8271 -84.8476 36.6427 -85.9474 34.378 155.8683 36.6669 156.9923 -81.5174 -179.9784 -0.2385 0.1411 179.881 12.9698 -169.5747 -167.1465 10.309 -0.0855 179.9726 -179.8287 0.2295 99.9169 -79.6938 -21.8262 158.5631 -144.1736 36.2157 0.0279 -179.9761 179.9699 -0.0342 0.1146 177.8902 -179.8259 -2.0503 0.0115 -179.9923 -179.9845 0.0118 87.7941 -149.4784 -34.6486 -92.2099 30.5176 145.3475 -0.456 -178.3975 178.7927 0.8513 0.0048 179.9929 -179.9916 -0.0034 179.9947 1.9429 -0.0091 -178.061 -2.4342 177.1714 -179.8787 -0.2731 -179.9988 -0.0306 0.0129 179.9811 0.0123 179.9569 178.1791 -1.8763 -0.0098 179.8932 -179.9784 -0.0753 -0.0031 -179.9046 -179.9477 0.1508 90.0521 -150.4926 -29.5255 -90.0037 29.4516 150.4187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12515 LenP2D= 40116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.74D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00104 0.00216 0.00353 0.01066 0.01204 0.01362 0.01370 0.01588 0.01593 0.01676 0.01759 0.01837 0.01919 0.02046 0.02057 0.02066 0.02087 0.02119 0.02138 0.02142 0.02159 0.02167 0.02172 0.02188 0.02193 0.02206 0.02269 0.02339 0.04278 0.04519 0.05442 0.06255 0.06880 0.06932 0.07262 0.07397 0.07875 0.08233 0.11069 0.14037 0.14176 0.14903 0.15785 0.15830 0.15975 0.15995 0.15996 0.16003 0.16006 0.16054 0.16074 0.16215 0.16234 0.16534 0.16681 0.19563 0.21550 0.22428 0.22517 0.22680 0.23461 0.23776 0.24487 0.24774 0.24935 0.24966 0.25051 0.25295 0.26889 0.27790 0.30223 0.30941 0.32036 0.32257 0.33042 0.33999 0.34071 0.34181 0.34273 0.34329 0.34573 0.34793 0.34984 0.35025 0.35172 0.35193 0.35361 0.35466 0.35583 0.35746 0.36142 0.39964 0.40590 0.41365 0.41525 0.42070 0.43003 0.43816 0.44567 0.44873 0.45423 0.45741 0.46575 0.46893 0.47576 0.49834 0.51447 0.52884 0.52897 0.52978 0.53283 0.54485 0.55521 RFO step: Lambda=-4.26738733D-08. 1 2 3 0.00059422 0.00000104 0.00000000 0.00000092 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 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 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 2.80703 1.87787 2.80882 1.87765 2.78518 1.87076 2.58419 2.58287 2.86372 2.65224 2.70110 2.94040 2.10681 2.74703 2.77419 2.75648 2.84941 2.10831 2.70612 2.71927 2.70054 2.86728 2.63025 2.07150 2.76591 2.72500 2.57483 2.06644 2.06722 2.06925 2.72077 2.63191 2.07003 2.08997 2.07672 2.09104 2.62101 2.06781 2.72313 2.86322 2.06776 2.10445 2.09788 1.89611 1.89737 1.90942 2.06465 2.09495 2.08700 2.09998 1.83706 1.93783 1.90592 2.00198 1.90647 1.87333 2.08786 2.09922 2.09606 2.05463 2.13895 2.08960 1.94230 1.84976 1.90430 1.98686 1.86981 1.91001 2.07990 2.06358 2.13971 2.06581 2.08013 2.13724 2.11635 2.07197 2.09476 2.06237 2.16759 2.05322 2.12660 2.03293 2.12303 2.10895 2.08922 2.08501 2.12289 2.04269 2.11560 2.15463 2.04876 2.07979 2.12747 2.08591 2.06980 1.93498 1.96980 1.93681 1.87362 1.86850 1.87568 2.11403 2.03979 2.12937 2.09125 2.11003 2.08119 2.10039 2.11691 2.06552 1.88930 1.91774 1.94094 1.90987 1.91973 1.88624 3.07625 -1.03087 1.03136 -1.18677 2.92786 0.87282 2.95622 0.87146 -1.21621 3.13675 -0.00556 -0.00248 3.13507 1.70762 -0.42757 -2.53105 -1.38013 2.76787 0.66439 -3.07689 0.07359 0.01045 -3.12225 3.08151 -0.04478 -0.00608 -3.13237 2.67423 -1.52006 0.59394 -1.52930 0.55959 2.67360 0.59237 2.68126 -1.48792 3.13247 -0.00843 -0.01800 3.12428 0.14849 -3.03056 -2.98417 0.11997 0.00530 -3.13888 -3.13702 0.00199 1.76205 -1.31247 -0.37847 2.83019 -2.46990 0.73876 0.00307 -3.13955 -3.13582 0.00475 0.00245 -3.14068 3.14137 -0.00177 -0.01035 3.13464 3.13230 -0.00589 1.00261 3.10520 -1.07145 -2.14005 -0.03746 2.06908 -0.00054 -3.14059 3.12555 -0.01451 0.01060 -3.12688 -3.13416 0.01153 -3.13950 0.00317 0.00548 -3.13504 0.02250 3.09424 -3.07971 -0.00797 3.12969 -0.01224 -0.01577 3.12549 -0.01848 3.08240 3.12204 -0.06026 0.00291 3.11527 -3.13833 -0.02598 0.01432 -3.09888 -3.08724 0.08274 2.45973 -1.73374 0.33587 -0.72234 1.36738 -2.84620 0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00004 -0.00012 -0.00004 -0.00012 0.00036 0.00025 0.00026 0.00036 0.00026 0.00027 0.00031 0.00020 0.00021 0.00015 0.00007 0.00023 0.00015 0.00013 0.00013 0.00006 0.00006 -0.00018 -0.00020 -0.00010 -0.00012 -0.00026 -0.00032 -0.00021 -0.00027 -0.00023 -0.00029 0.00020 0.00020 0.00022 0.00023 0.00009 0.00024 0.00007 0.00021 -0.00008 -0.00010 -0.00009 -0.00010 -0.00096 -0.00101 -0.00105 -0.00096 -0.00101 -0.00104 -0.00001 -0.00015 0.00007 -0.00007 -0.00007 0.00000 -0.00005 0.00001 0.00006 -0.00007 0.00005 -0.00008 0.00003 0.00008 0.00002 0.00008 0.00001 0.00004 -0.00005 -0.00003 -0.00007 -0.00029 0.00006 -0.00016 0.00003 -0.00013 0.00000 -0.00016 0.00003 0.00018 0.00024 0.00039 -0.00170 -0.00169 -0.00166 -0.00191 -0.00190 -0.00188 0.00008 -0.00002 0.00009 0.00000 0.00009 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00008 -0.00001 0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00009 -0.00007 -0.00001 -0.00009 0.00010 -0.00001 0.00009 -0.00011 0.00002 -0.00007 0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00006 0.00007 -0.00009 0.00004 0.00012 -0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00011 0.00012 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00010 -0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00005 0.00009 0.00003 -0.00008 0.00005 0.00006 -0.00001 -0.00019 0.00009 0.00001 0.00004 -0.00395 -0.00405 -0.00404 0.00003 0.00022 0.00008 -0.00270 -0.00283 -0.00276 0.00003 0.00014 -0.00002 0.00000 -0.00050 -0.00038 -0.00042 -0.00051 -0.00039 -0.00043 -0.00002 -0.00014 -0.00001 -0.00013 0.00007 -0.00002 0.00006 -0.00002 0.00100 0.00081 0.00093 0.00098 0.00079 0.00091 0.00100 0.00081 0.00093 0.00008 -0.00003 0.00020 0.00009 0.00026 0.00030 0.00014 0.00018 -0.00008 -0.00010 0.00003 0.00001 -0.00088 -0.00089 -0.00069 -0.00071 -0.00077 -0.00079 -0.00011 -0.00017 -0.00009 -0.00016 0.00004 0.00008 0.00002 0.00006 0.00022 0.00029 0.00029 0.00036 0.00042 0.00043 0.00035 0.00036 0.00036 0.00029 -0.00008 -0.00012 0.00001 -0.00003 -0.00016 -0.00019 -0.00023 -0.00025 0.00010 0.00007 0.00017 0.00014 0.00019 0.00021 0.00015 0.00017 0.00012 0.00015 0.00014 0.00017 0.00004 0.00013 0.00006 0.00016 0.00007 0.00008 0.00004 0.00005 -0.00016 -0.00017 -0.00025 -0.00026 -0.00056 -0.00048 -0.00037 -0.00047 -0.00039 -0.00028 2.80711 1.87785 2.80892 1.87766 2.78527 1.87076 2.58417 2.58289 2.86368 2.65225 2.70110 2.94035 2.10680 2.74706 2.77421 2.75649 2.84940 2.10824 2.70611 2.71929 2.70059 2.86728 2.63023 2.07151 2.76590 2.72499 2.57483 2.06644 2.06723 2.06925 2.72073 2.63194 2.07002 2.08996 2.07672 2.09102 2.62103 2.06781 2.72307 2.86323 2.06776 2.10442 2.09786 1.89607 1.89728 1.90935 2.06465 2.09485 2.08710 2.09997 1.83715 1.93772 1.90594 2.00190 1.90649 1.87338 2.08786 2.09923 2.09606 2.05460 2.13898 2.08961 1.94224 1.84970 1.90437 1.98677 1.86985 1.91013 2.07989 2.06356 2.13974 2.06580 2.08019 2.13720 2.11637 2.07196 2.09475 2.06238 2.16760 2.05320 2.12659 2.03291 2.12306 2.10896 2.08920 2.08503 2.12278 2.04282 2.11560 2.15462 2.04876 2.07980 2.12751 2.08590 2.06978 1.93508 1.96976 1.93678 1.87359 1.86852 1.87566 2.11403 2.03981 2.12935 2.09122 2.10998 2.08129 2.10042 2.11684 2.06558 1.88936 1.91774 1.94075 1.90995 1.91974 1.88628 3.07230 -1.03492 1.02732 -1.18674 2.92808 0.87290 2.95353 0.86863 -1.21897 3.13678 -0.00541 -0.00250 3.13507 1.70712 -0.42795 -2.53147 -1.38063 2.76748 0.66397 -3.07691 0.07345 0.01044 -3.12238 3.08157 -0.04479 -0.00602 -3.13239 2.67523 -1.51925 0.59487 -1.52832 0.56038 2.67451 0.59337 2.68207 -1.48699 3.13255 -0.00846 -0.01780 3.12438 0.14875 -3.03025 -2.98403 0.12015 0.00522 -3.13897 -3.13699 0.00200 1.76118 -1.31337 -0.37916 2.82948 -2.47067 0.73797 0.00296 -3.13972 -3.13591 0.00459 0.00249 -3.14060 3.14139 -0.00170 -0.01013 3.13493 3.13258 -0.00554 1.00304 3.10563 -1.07110 -2.13969 -0.03710 2.06936 -0.00061 -3.14071 3.12556 -0.01454 0.01044 -3.12707 -3.13439 0.01128 -3.13940 0.00324 0.00565 -3.13490 0.02269 3.09445 -3.07957 -0.00781 3.12980 -0.01209 -0.01563 3.12566 -0.01845 3.08253 3.12211 -0.06010 0.00298 3.11534 -3.13829 -0.02593 0.01416 -3.09905 -3.08749 0.08249 2.45917 -1.73422 0.33550 -0.72280 1.36699 -2.84647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.004314 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909778e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 23 6 35 9 37 23 40 8 17 6 7 12 9 24 8 14 10 16 25 11 15 13 19 15 26 17 18 16 27 28 29 20 21 30 31 32 33 22 34 22 23 36 38 39 1.4854 0.9937 1.4864 0.9936 1.4739 0.99 1.3675 1.3668 1.5154 1.4035 1.4294 1.556 1.1149 1.4537 1.468 1.4587 1.5078 1.1157 1.432 1.439 1.4291 1.5173 1.3919 1.0962 1.4637 1.442 1.3625 1.0935 1.0939 1.095 1.4398 1.3927 1.0954 1.106 1.099 1.1065 1.387 1.0942 1.441 1.5151 1.0942 1.1136 1.1102 -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 6 9 23 8 6 6 7 1 1 1 5 5 9 5 5 8 4 4 7 2 2 2 6 6 16 8 8 11 10 10 13 5 5 15 11 11 17 7 7 16 10 10 12 9 9 14 4 4 13 13 13 21 11 11 11 31 31 32 17 17 22 18 18 22 20 20 21 3 3 3 21 21 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 35 37 40 17 7 12 12 5 9 24 9 24 24 8 14 14 7 10 10 6 16 25 16 25 25 11 15 15 13 19 19 15 26 26 17 18 18 16 27 27 12 28 28 14 29 29 13 20 20 21 30 30 31 32 33 32 33 33 22 34 34 22 23 23 21 36 36 21 38 39 38 39 39 108.6393 108.7112 109.4015 118.296 120.0316 119.5761 120.3199 105.256 111.0295 109.201 114.7048 109.2327 107.3339 119.6258 120.2766 120.0956 117.7215 122.5529 119.7255 111.2858 105.9833 109.1084 113.8389 107.1322 109.4357 119.1693 118.2343 122.5962 118.3624 119.1826 122.455 121.258 118.7154 120.0207 118.165 124.1937 117.6411 121.8451 116.4783 121.6408 120.834 119.7036 119.4623 121.6329 117.0376 121.2152 123.451 117.3856 119.1631 121.8953 119.5138 118.5909 110.8663 112.8611 110.9711 107.3507 107.0572 107.4686 121.1251 116.8712 122.0038 119.82 120.8959 119.2436 120.3436 121.2902 118.3457 108.2487 109.8786 111.2077 109.4273 109.9926 108.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 37 37 37 40 40 40 17 17 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 1 1 1 5 5 5 24 24 24 5 5 14 14 5 5 8 8 4 4 7 7 2 2 6 6 25 25 8 8 15 15 8 8 11 11 10 10 19 19 10 10 10 13 13 13 5 5 26 26 11 11 18 18 11 11 17 17 7 7 27 27 4 4 13 13 13 13 30 30 17 17 34 34 18 18 23 23 18 18 18 22 22 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 6 6 6 9 9 9 23 23 23 8 8 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 16 16 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 19 19 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 5 9 24 6 16 25 21 38 39 7 10 13 20 1 9 24 1 9 24 8 14 8 14 15 26 15 26 2 16 25 2 16 25 2 16 25 4 10 4 10 16 27 16 27 11 15 11 15 14 29 14 29 14 29 13 19 13 19 12 28 12 28 17 18 17 18 31 32 33 31 32 33 10 28 10 28 4 20 4 20 21 30 21 30 9 29 9 29 22 34 22 34 22 23 22 23 21 36 21 36 20 36 20 36 3 38 39 3 38 176.2563 -59.0646 59.0925 -67.9967 167.7542 50.0087 169.3791 49.9311 -69.6835 179.7225 -0.3183 -0.1422 179.6264 97.8394 -24.4981 -145.0183 -79.0755 158.587 38.0668 -176.2929 4.2165 0.5988 -178.8918 176.5572 -2.5656 -0.3486 -179.4714 153.2221 -87.093 34.0305 -87.6226 32.0623 153.1857 33.9401 153.625 -85.2516 179.4771 -0.4833 -1.0313 179.0083 8.5078 -173.638 -170.9805 6.8737 0.3038 -179.8444 -179.7378 0.114 100.9582 -75.1993 -21.6848 162.1577 -141.5148 42.3277 0.1758 -179.8828 -179.6692 0.2722 0.1406 -179.9476 179.987 -0.1012 -0.5931 179.6018 179.4675 -0.3376 57.4454 177.9146 -61.3895 -122.6156 -2.1465 118.5494 -0.0307 -179.9428 179.0808 -0.8312 0.6075 -179.1572 -179.5744 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13232 0.85944 0.94665 0.90413 1.05638 1.35031 1.05120 0.26985 0.52683 0.30823 1.13232 0.85945 0.94726 0.90153 1.18967 1.23121 1.03749 0.37858 0.42586 0.29187 1.13234 0.85948 0.94737 0.90168 1.03659 1.34833 1.07057 0.26748 0.51778 0.34651 1.15959 0.83039 0.87342 0.74615 0.95810 1.15481 0.85674 -0.12748 0.26112 0.27638 1.17431 0.81374 0.75547 0.40489 0.90023 0.93251 0.78060 -0.23904 -0.21184 0.19464 1.17436 0.81387 0.73712 0.66408 0.91808 0.92166 0.74766 0.20066 0.14930 0.06468 1.17430 0.81367 0.75333 0.49587 0.93034 0.92103 0.77166 -0.15924 -0.11619 0.19999 1.17424 0.81359 0.76526 0.35072 0.93642 0.90810 0.79403 -0.01685 0.29250 0.22376 1.17437 0.81397 0.74285 0.61060 0.93771 0.90946 0.74030 0.22251 0.04752 0.03344 1.17421 0.81366 0.75552 0.39377 0.94164 0.93854 0.79590 -0.12813 -0.18070 0.20125 1.17434 0.81364 0.75620 0.40290 0.94261 0.91771 0.73753 -0.09957 -0.06962 0.18772 1.17433 0.81391 0.75113 0.56926 0.94480 0.93813 0.75687 0.19587 0.11010 0.24801 1.17421 0.81364 0.75634 0.38849 0.94240 0.93877 0.79589 -0.14325 -0.13091 0.20956 1.17437 0.81392 0.75767 0.52863 0.95427 0.92082 0.74891 0.06846 0.16066 0.21960 1.17430 0.81392 0.74820 0.56560 0.93229 0.94533 0.76817 0.08204 0.15197 0.24922 1.17436 0.81403 0.75318 0.49885 0.92079 0.91807 0.77589 -0.01588 0.09997 0.23291 1.17425 0.81370 0.77031 0.31955 0.89884 0.95266 0.79219 0.08367 0.06793 0.20608 1.17431 0.81383 0.74970 0.58078 0.92944 0.94638 0.76579 0.14192 0.19618 0.24788 1.17411 0.81426 0.72173 0.72302 0.94128 0.89103 0.93168 0.22245 0.17223 0.23910 1.17435 0.81393 0.75496 0.53448 0.93059 0.95027 0.75196 0.00579 0.19451 0.22728 1.17432 0.81385 0.75877 0.36343 0.91624 0.93372 0.77191 -0.17521 -0.28233 0.20139 1.17436 0.81397 0.75435 0.55887 0.93991 0.93746 0.75413 0.13570 0.10210 0.24200 1.17428 0.81413 0.74181 0.68436 0.90742 0.97004 0.76616 0.16387 0.25520 0.06114 0.52404 0.26272 0.52332 0.28224 0.52089 0.23576 0.51530 0.20522 0.52156 0.24690 0.51989 0.25434 0.52121 0.24370 0.50982 0.23741 0.51662 0.24511 0.51544 0.24712 0.51631 0.22008 0.50068 0.16439 0.51951 0.23554 0.50203 0.16859 0.52335 0.28045 0.52407 0.27985 0.50032 0.15315 -0.3780 -3.1651 -1.6982 3.6117 -75.7472 -122.7323 -145.0309 -4.3428 9.9745 6.0580 38.7562 -8.2288 -30.5274 -4.3428 9.9745 6.0580 -2.8146 2.9657 -0.6003 -15.1264 -28.4340 -33.1190 0.4316 -3.7981 3.1774 22.9336 -6208.1651 -1622.8732 -430.7283 -173.2964 251.3164 -40.7248 17.4941 -8.7643 -1.7874 -1883.0489 -1858.2481 -393.8799 83.4977 22.0764 -17.8280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:19,22,15,12,14,20,16,18,23,11,21,10,7,5,13,17,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2/rA:40OOON2C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s2s6;s8;s10;s5;s11;s7;s10s12;s9s14;s4s13;s13;s11;s17;s18;s20s21;s3s21;s6;s9;s12;s14;s15;s16;s18;s19;s19;s19;s20;s1;s22;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765460 0.000000 11.540220 11.985132 0.000000 5.540646 5.702763 6.354542 0.000000 2.384866 3.332020 9.763353 3.695384 0.000000 1.485418 2.511884 11.161447 4.942908 1.515416 0.000000 3.287927 3.672811 8.684388 2.415077 1.403506 2.528882 0.000000 4.498726 4.976632 7.322045 1.367493 2.469834 3.863193 1.453665 0.000000 2.507268 1.486364 11.487121 5.134452 2.586233 1.555993 2.928306 4.371557 0.000000 4.939822 5.790874 7.261257 2.478784 2.871137 4.384906 2.518658 1.458665 5.262359 0.000000 6.317874 7.126713 6.111306 2.894094 4.302829 5.816581 3.820153 2.492896 6.650733 1.432015 0.000000 3.121728 4.433045 9.707901 4.210473 1.429361 2.545156 2.457313 2.843868 3.880647 2.461927 3.783703 0.000000 7.119269 7.659397 4.828059 2.493166 5.119593 6.601211 4.275521 2.821878 7.184190 2.457073 1.429065 4.917897 0.000000 3.611747 3.308153 9.105936 2.826645 2.490498 2.903974 1.468040 2.531498 2.507021 3.862792 5.024317 3.803586 5.167281 0.000000 4.338257 5.526877 8.582150 3.758372 2.458664 3.832860 2.860212 2.486828 5.026290 1.438973 2.518234 1.391869 3.798623 4.328121 0.000000 3.303362 2.391051 10.446028 4.181802 2.900404 2.567333 2.474353 3.781437 1.507841 4.987954 6.250103 4.326777 6.496249 1.362539 5.171359 0.000000 6.726640 6.980649 5.043848 1.366796 4.816587 6.173568 3.666907 2.347373 6.472107 2.800396 2.481751 5.034785 1.463655 4.192926 4.235963 5.546497 0.000000 8.529141 9.054504 3.637448 3.764988 6.551876 8.039601 5.711119 4.258361 8.615049 3.813307 2.537287 6.264815 1.442006 6.537532 5.051025 7.879558 2.485963 0.000000 7.132690 8.158263 6.561319 4.410824 5.232581 6.704126 5.062543 3.880987 7.732947 2.543963 1.517298 4.341029 2.582947 6.382317 2.949188 7.530383 3.900960 3.054963 0.000000 7.871204 7.911423 4.191302 2.398210 6.078184 7.338297 4.811946 3.651113 7.429962 4.240112 3.794718 6.429904 2.503798 4.998222 5.675026 6.309061 1.439769 2.834351 5.085893 0.000000 9.417805 9.744946 2.422083 4.224227 7.486328 8.921795 6.468041 5.060508 9.313613 4.932884 3.804904 7.390372 2.478187 7.046128 6.267936 8.396184 2.859211 1.392744 4.447644 2.453493 0.000000 9.115013 9.221856 2.843445 3.677329 7.274814 8.603458 6.079401 4.807739 8.774484 5.101628 4.299344 7.456610 2.871447 6.368379 6.528433 7.687280 2.461932 2.451999 5.305142 1.386981 1.441016 0.000000 10.893947 11.216773 1.473855 5.736893 8.954946 10.407648 7.971313 6.552698 10.820192 6.312416 5.066929 8.772761 3.868807 8.555922 7.579447 9.902963 4.372938 2.530321 5.393390 3.827017 1.515149 2.550577 0.000000 2.130425 2.549321 11.895686 5.754387 2.156964 1.114875 3.370925 4.587078 2.167431 4.874509 6.286077 2.700288 7.205870 3.866960 4.067965 3.450032 6.920282 8.623898 6.998859 8.144872 9.588234 9.367804 11.044319 0.000000 2.540497 2.130660 12.374912 6.054681 3.462997 2.165318 3.875644 5.328017 1.115672 6.213503 7.611857 4.688695 8.148661 3.330285 5.908438 2.153565 7.406128 9.580468 8.672257 8.318027 10.259754 9.678444 11.772923 2.644942 0.000000 3.142265 4.679763 10.694412 5.306144 2.179525 2.727889 3.438221 3.939873 4.205182 3.455951 4.674667 1.096192 5.903318 4.668503 2.160011 4.960516 6.111897 7.200073 4.976579 7.516401 8.381461 8.515975 9.724951 2.496349 4.863360 0.000000 4.585654 4.210575 8.408502 2.432937 3.446448 3.989531 2.186872 2.702248 3.512448 4.154546 5.084388 4.641528 4.920556 1.093515 4.919764 2.148378 3.722388 6.184839 6.545492 4.259129 6.492894 5.646101 7.979751 4.957852 4.246280 5.590468 0.000000 5.105089 6.422103 8.817385 4.663298 3.444589 4.696413 3.953915 3.483001 5.986520 2.197118 2.764383 2.152153 4.180356 5.421721 1.093927 6.236248 4.916828 5.232927 2.584477 6.343607 6.554302 7.030284 7.735354 4.762634 6.831426 2.478397 6.000392 0.000000 4.142710 2.848272 10.900340 4.833246 3.995218 3.544025 3.475644 4.669679 2.230180 5.964569 7.159524 5.421769 7.258892 2.145225 6.241446 1.095002 6.169754 8.590494 8.498232 6.733923 8.968966 8.118342 10.456370 4.359436 2.488027 6.038851 2.503694 7.314053 0.000000 9.034150 9.707749 3.955415 4.676290 7.062743 8.574044 6.391075 4.949256 9.288755 4.210187 2.794149 6.564145 2.199007 7.359865 5.245307 8.679273 3.484410 1.095414 2.719801 3.929461 2.144728 3.439223 2.716945 9.068997 10.259661 7.399182 7.108553 5.196982 9.456095 0.000000 6.846214 8.363726 7.183417 4.901564 5.231348 6.626500 5.246615 4.217266 7.801804 2.837243 2.172735 4.209853 3.322316 6.619047 2.887853 7.706682 4.537701 3.838717 1.105964 5.759369 5.204663 6.032903 6.130895 6.908968 8.654288 4.705402 6.870335 2.330997 8.710845 3.475348 0.000000 8.166718 9.143346 5.865084 4.962276 6.265661 7.753812 5.972824 4.683654 8.727709 3.478744 2.192141 5.430212 2.718321 7.214744 4.038957 8.424278 4.171571 2.623666 1.098952 5.127955 3.961641 5.052872 4.656838 8.079887 9.677230 6.074018 7.253652 3.663156 9.348615 1.944331 1.776448 0.000000 7.275054 7.991342 7.327311 4.908839 5.276060 6.695210 5.276697 4.238457 7.742906 2.865975 2.174483 4.262401 3.300928 6.638265 2.938662 7.689281 4.528981 3.794644 1.106531 5.745372 5.157819 6.002636 6.051916 6.824907 8.716540 4.768621 6.908143 2.391252 8.684076 3.422331 1.779187 1.778248 0.000000 7.842493 7.675251 4.875784 2.574060 6.204521 7.311490 4.843069 3.938889 7.187379 4.830447 4.646062 6.782646 3.477184 4.700099 6.222674 5.923865 2.166669 3.928130 6.029109 1.094238 3.460917 2.174798 4.723104 8.183016 8.012326 7.878586 3.796159 7.009065 6.185674 5.023354 6.657961 6.161157 6.653867 0.000000 0.993726 3.853377 12.495526 6.441617 3.258730 2.034087 4.159411 5.439957 2.676953 5.914820 7.302307 3.986970 8.099612 4.276215 5.264005 3.679583 7.664186 9.514070 8.097009 8.770689 10.384862 10.039808 11.867452 2.384160 2.305888 3.841345 5.250212 5.985177 4.347375 10.025742 7.792314 9.140256 8.200128 8.679233 0.000000 10.004071 10.002736 2.527534 4.564073 8.229987 9.505224 6.978727 5.780448 9.566419 6.170566 5.392978 8.491815 3.964837 7.110388 7.602973 8.388032 3.461916 3.428067 6.368982 2.167362 2.184284 1.094210 2.726081 10.304095 10.438131 9.561475 6.285344 8.122378 8.708872 4.319580 7.087945 6.050554 7.063956 2.535328 10.905007 0.000000 3.896967 0.993611 12.845180 6.564552 3.802258 2.753556 4.414853 5.725498 2.035705 6.387199 7.749350 4.720592 8.402319 4.204386 5.921416 3.253134 7.823745 9.803988 8.662484 8.817815 10.567180 10.112329 12.031997 2.417177 2.330700 4.738499 5.155905 6.718846 3.680082 10.393982 8.802561 9.684277 8.419537 8.625765 3.797304 10.923332 0.000000 11.433095 11.418199 2.128053 6.154715 9.374286 10.819277 8.381863 6.986991 11.159465 6.773926 5.556417 9.208287 4.380964 8.928492 8.030152 10.244636 4.825864 3.114826 5.870246 4.228161 2.158305 2.975905 1.113628 11.404356 12.153409 10.158368 8.345605 8.185903 10.768903 3.272889 6.726125 5.141942 6.363986 5.055661 12.397293 3.020294 12.234534 0.000000 11.103504 11.654190 2.142072 6.244319 9.185186 10.672765 8.328663 6.880201 11.229909 6.412890 5.057466 8.836408 4.077998 9.065375 7.559864 10.419357 4.887890 2.640785 5.073963 4.606388 2.162935 3.454316 1.110150 11.255532 12.183946 9.718968 8.587420 7.562900 11.054617 2.373782 5.730674 4.183847 5.737148 5.583941 12.091468 3.769315 12.419061 1.799916 0.000000 12.516243 12.903503 0.989964 7.307619 10.710210 12.118990 9.640685 8.269052 12.441955 8.165744 6.969602 10.621571 5.719136 10.063251 9.465594 11.399499 5.988249 4.453437 7.309887 5.117285 3.281633 3.745236 2.030182 12.834235 13.340977 11.595037 9.356995 9.650609 11.841209 4.628272 7.943553 6.531880 8.029425 5.765415 13.474362 3.311511 13.762930 2.338396 2.476069 0.000000 0.6584905 0.1211852 0.1070611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12438 LenP2D= 39704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.84D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.91232839320 -1013.04341179320 -0.131083399999 -1013.24565245197 -0.202240658766 -1013.25206060847 -0.006408156504 -1013.26651931600 -0.014458707527 -1013.27508213843 -0.008562822432 -1013.27536676251 -0.000284624076 -1013.27541021466 -0.000043452157 -1013.27541349328 -0.000003278613 -1013.27552695207 -0.000113458794 -1013.27554326322 -0.000016311151 -1013.27553993395 0.000003329274 -1013.27554382570 -0.000003891750 -1013.27554391966 -0.000000093968 -1013.27554392322 -0.000000003558 -1013.27554392343 -0.000000000208 -1013.27554392350 -0.000000000071 -1013.27554392344 0.000000000057 -1013.27554392 18 1.010205754691e+03 -5.999169157947e+03 2.158332451238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48697665e-01 -1.24524539e+00 -6.68134730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 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 -0.010367085 -0.009154041 0.029753627 -0.005870553 0.012806330 -0.031512222 -0.001850879 -0.003169207 0.032929441 0.020490093 0.030391435 0.004057313 0.001281148 0.021093889 0.000480049 -0.011632419 0.010465619 -0.006366822 0.035864215 0.018178396 0.006347227 -0.013340711 0.011247077 0.000632913 -0.008882568 0.001509921 0.006803243 -0.015540936 -0.022860717 -0.003002618 -0.011436604 -0.027706066 -0.007737805 -0.009440102 -0.014797342 -0.002846604 -0.006059949 -0.029670925 -0.002106448 -0.016266042 -0.011088163 -0.001209128 0.026777754 -0.018488717 0.002180298 0.016110608 0.008020615 0.003693812 0.018338434 0.007359381 0.002039238 -0.023872333 0.006799783 0.000447409 -0.000227281 -0.005584644 -0.009304285 -0.026503551 0.035168109 0.002499107 -0.008320887 -0.027285287 -0.009934166 0.024236825 0.028246597 0.003599493 0.004125690 0.000890595 -0.015377596 0.004763172 -0.005054377 -0.012250802 0.009007004 -0.001140257 0.012735686 0.005140928 -0.003643753 -0.000025021 -0.007915969 0.001389130 -0.000431752 -0.007281633 -0.003080493 -0.000997552 0.004975751 0.005267134 -0.000516955 0.001187608 -0.006333032 -0.001049764 -0.001660306 -0.005810465 0.005238452 -0.008874131 0.003878026 0.002226018 0.008794098 -0.003328045 0.002184716 0.005445416 0.002235153 0.000426671 0.017451772 0.001087740 0.007224050 -0.004503625 0.004085368 0.000285229 0.013664566 -0.010555059 -0.008729690 -0.001063628 0.009451073 -0.008619276 0.001559494 -0.007759202 -0.009824095 -0.018303385 -0.003061581 0.006058613 0.035864215 0.013043887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.31040172845 -1013.31038558998 0.000016138469 -1013.31038625969 -0.000000669713 -1013.31038525366 0.000001006035 -1013.31039243156 -0.000007177902 -1013.31038828965 0.000004141909 -1013.31039295048 -0.000004660834 -1013.31039304180 -0.000000091316 -1013.31039304292 -0.000000001118 -1013.31039304305 -0.000000000136 -1013.31039304310 -0.000000000041 -1013.31039304309 0.000000000010 -1013.31039304 12 1.008387465056e+03 -5.931983441988e+03 2.125938214362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765657 -18.764821 -18.763306 -13.988174 -9.961055 -9.960202 -9.956042 -9.939928 -9.939141 -9.933365 -9.923043 -9.919752 -9.919261 -9.914621 -9.914126 -9.910258 -9.908615 -9.907724 -9.904569 -9.902646 -9.901360 -9.898707 -9.896906 -0.935343 -0.931422 -0.922816 -0.863733 -0.785508 -0.773435 -0.752747 -0.722393 -0.701432 -0.679843 -0.670891 -0.658518 -0.643606 -0.618164 -0.585899 -0.577513 -0.553666 -0.540537 -0.523628 -0.501086 -0.479982 -0.469094 -0.465456 -0.456485 -0.453480 -0.446013 -0.427827 -0.421110 -0.409466 -0.397704 -0.393335 -0.391021 -0.386040 -0.381484 -0.367034 -0.361721 -0.359429 -0.355373 -0.347358 -0.339087 -0.327353 -0.326085 -0.314712 -0.307923 -0.301176 -0.292068 -0.285810 -0.282496 -0.276214 -0.274972 -0.251080 -0.235184 -0.228606 -0.219535 -0.215616 -0.210195 -0.199240 -0.179069 -0.102228 -0.058031 -0.049735 -0.019275 0.000065 0.020221 0.036055 0.047994 0.052667 0.074820 0.088322 0.093303 0.105085 0.108614 0.111901 0.117064 0.127679 0.130578 0.134120 0.137725 0.138980 0.150971 0.151527 0.159623 0.165971 0.168403 0.172924 0.179107 0.182374 0.184957 0.194505 0.201482 0.208107 0.216938 0.223237 0.227011 0.236018 0.239116 0.244264 0.253572 0.261680 0.268603 0.271080 0.275512 0.282253 0.290255 0.292937 0.300870 0.304156 0.306555 0.311781 0.318267 0.326174 0.329385 0.334975 0.337674 0.347878 0.350511 0.357993 0.366783 0.370588 0.374509 0.376325 0.379872 0.386118 0.389124 0.393540 0.402207 0.404273 0.408793 0.410737 0.418242 0.421404 0.428968 0.431365 0.440635 0.450627 0.454396 0.460149 0.465782 0.476714 0.489402 0.495591 0.507000 0.518080 0.521973 0.538834 0.540598 0.557433 0.560630 0.563886 0.589394 0.600480 0.611199 0.622504 0.629260 0.636621 0.640359 0.654001 0.661767 0.671608 0.686085 0.697777 0.700123 0.722896 0.728238 0.737489 0.755518 0.764566 0.787011 0.788478 0.802696 0.811897 0.838495 0.843997 0.848676 0.875529 0.887475 0.900493 0.906728 0.918049 0.930788 0.948026 0.961165 0.977500 0.984967 0.993275 0.998399 1.011649 1.023984 1.026780 1.041462 1.048376 1.056151 1.066847 1.076898 1.083930 1.093316 1.121602 1.128641 1.179854 1.194367 1.195179 1.215073 1.219457 1.238014 1.260982 1.268369 1.285324 1.297197 1.346435 1.363269 1.409109 1.445939 1.454346 1.463794 1.543112 1.630556 1.684723 1.738098 22.283020 22.443157 22.502088 22.529866 22.560570 22.581410 22.598014 22.603234 22.625031 22.637146 22.647148 22.680461 22.705179 22.737754 22.743171 22.769753 22.782356 22.802275 22.828326 31.591217 41.467613 41.501259 41.518915 29.119260 29.118322 29.118503 22.044813 15.958363 15.959263 15.958976 15.952256 15.953207 15.954519 15.952974 15.952606 15.954459 15.952127 15.952677 15.953181 15.953579 15.953835 15.954208 15.955217 15.953637 15.954420 15.954171 2.438113 2.541552 2.595043 1.786512 1.534799 1.624827 1.559070 1.577562 1.662948 1.631083 1.710216 1.590471 1.621405 1.655232 1.545813 1.612807 1.565899 1.535268 1.478481 1.509540 1.291189 1.554056 1.527318 1.594050 1.353542 1.486672 1.202205 1.308291 1.474157 1.368175 1.268517 0.969128 1.282663 1.353375 1.514229 1.362795 1.101962 1.440926 1.326824 1.472241 1.783517 1.037192 1.725529 1.647691 1.557869 1.736746 1.725801 1.524767 1.543812 1.739815 1.155057 2.156542 1.951162 1.684960 1.973390 1.417415 1.911270 1.357671 1.498595 1.515150 1.520921 1.484154 1.657070 1.495910 1.460332 1.548500 1.629546 1.196456 1.494996 1.734106 1.295905 1.376786 1.572489 1.363992 1.418092 1.261238 1.257908 1.809025 1.738947 1.496087 1.354735 1.302189 1.428559 1.374797 1.379721 1.517634 1.460873 1.432914 1.491262 1.561888 1.519966 1.431276 1.407094 1.670555 1.568357 1.364652 1.788773 1.209167 1.472170 1.517479 1.610485 1.320748 1.556375 1.707867 1.520326 1.840895 1.547474 1.554011 1.698589 1.643801 1.708482 1.696312 1.685792 1.625972 1.550383 2.065337 1.837223 1.754415 1.722796 2.027602 1.826494 1.822230 1.802106 1.760321 2.072804 1.830753 1.782503 1.798256 2.360498 2.045366 2.126642 1.846372 1.997264 1.943250 1.952670 2.251906 1.741253 1.970099 2.131448 1.698304 2.119755 1.827717 2.119383 2.268587 1.769659 2.600544 2.315927 2.365373 2.166710 2.273567 2.142877 2.134272 2.282666 2.979530 2.664248 2.542837 2.401524 2.807277 2.817928 2.990784 2.459646 2.661500 2.298885 2.336859 2.327636 2.204420 2.126006 2.588253 2.357356 2.462907 2.390640 2.631624 3.043728 2.554474 3.146302 2.858348 2.509905 2.617956 3.045101 2.710744 2.778030 2.691441 2.865373 2.818059 2.792417 2.843570 2.639282 2.858050 2.866195 2.948057 2.656962 2.809596 2.642670 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13242 0.85937 0.95100 0.92162 1.05205 1.32996 1.03557 0.28537 0.53184 0.32944 1.13243 0.85937 0.95162 0.92006 1.13426 1.26393 1.01839 0.34643 0.47710 0.31427 1.13238 0.85948 0.94583 0.92167 1.01177 1.23164 1.18601 0.25704 0.47121 0.44621 1.15972 0.83025 0.88166 0.77628 0.94963 1.13001 0.85084 -0.07187 0.24392 0.28646 1.17433 0.81377 0.75323 0.43901 0.89771 0.92250 0.78017 -0.23241 -0.19687 0.20278 1.17445 0.81389 0.73505 0.67248 0.91004 0.90263 0.73534 0.19397 0.14054 0.05920 1.17434 0.81369 0.75270 0.50422 0.91774 0.92148 0.76716 -0.14813 -0.12308 0.20616 1.17435 0.81364 0.76011 0.44185 0.91556 0.88810 0.77891 -0.00801 0.25218 0.22975 1.17447 0.81399 0.73943 0.63595 0.92374 0.89577 0.72351 0.21035 0.06270 0.03814 1.17431 0.81377 0.74907 0.47408 0.92155 0.91014 0.78614 -0.14638 -0.19614 0.20509 1.17441 0.81375 0.75320 0.43575 0.92189 0.90311 0.73889 -0.11589 -0.07193 0.21227 1.17437 0.81395 0.75149 0.57095 0.93939 0.92334 0.75368 0.16840 0.09890 0.24266 1.17433 0.81376 0.75024 0.46776 0.92025 0.90906 0.78275 -0.13822 -0.17988 0.21447 1.17439 0.81394 0.75729 0.54013 0.95365 0.91548 0.74114 0.06457 0.14608 0.22289 1.17434 0.81397 0.74719 0.58734 0.92263 0.93184 0.76904 0.06407 0.16333 0.25932 1.17440 0.81406 0.75220 0.52059 0.90920 0.91455 0.76919 -0.01615 0.10491 0.24046 1.17438 0.81376 0.76438 0.41940 0.88171 0.92187 0.77514 0.08519 0.04945 0.21452 1.17433 0.81389 0.74489 0.59498 0.91360 0.93448 0.77723 0.19581 0.21572 0.25811 1.17416 0.81427 0.71970 0.73717 0.93624 0.87976 0.92560 0.25017 0.16683 0.21538 1.17439 0.81395 0.75499 0.54998 0.92862 0.93194 0.74987 0.00239 0.18321 0.23458 1.17439 0.81393 0.75711 0.40194 0.90030 0.91960 0.76556 -0.14651 -0.25476 0.20600 1.17439 0.81400 0.75339 0.57803 0.94029 0.92159 0.74777 0.07975 0.10830 0.22619 1.17438 0.81417 0.73983 0.68021 0.87007 0.87991 0.84688 0.14433 0.19492 0.13706 0.51467 0.28229 0.51389 0.29862 0.51611 0.24814 0.51019 0.20748 0.51828 0.23949 0.51505 0.25819 0.51801 0.26234 0.50691 0.24896 0.51522 0.24610 0.50656 0.25118 0.51261 0.22391 0.49058 0.17845 0.51175 0.22397 0.49155 0.17865 0.51192 0.28128 0.51596 0.27685 0.49008 0.16179 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 O O O N 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 -0.428629 -0.417864 -0.463243 -0.036890 0.445785 -0.337571 0.213724 -0.246425 -0.218042 0.308381 0.234554 -0.437128 0.285472 -0.329561 -0.433065 -0.183410 -0.099788 -0.623045 -0.819288 -0.323923 0.462426 -0.343707 -0.481772 0.203036 0.187497 0.235754 0.282332 0.242238 0.226762 0.219653 0.244134 0.238683 0.242259 0.263485 0.330971 0.264280 0.329798 0.206806 0.207194 0.348130 0.00000 -1.55042217e-01 -1.33769125e+00 -7.11401410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3941 -3.4001 -1.8082 3.8711 -73.8845 -124.2148 -144.5721 0.1634 10.2764 5.5490 40.3393 -9.9910 -30.3483 0.1634 10.2764 5.5490 6.1601 -4.4008 -2.6652 -12.7558 -19.1499 -48.8163 3.3399 -2.7719 2.3705 28.1833 -6184.9554 -1793.5265 -409.8084 -138.0754 344.8348 40.0030 -7.6652 -0.4616 -40.5330 -2004.5208 -1871.3979 -424.6159 33.6666 24.8550 7.8546 0 -1013.310393 3.034E-9 1.815E-5 29.9912848,-7.4280904,-22.5631944,0.1215064,7.6402609,4.1255427 C01 [X(C19H17N1O3)] -0.1550422 -1.3376912 -0.7114014 @ 0.000002077 0.000044252 0.000057884 0.000007936 0.000042376 -0.000054985 -0.000021475 0.000008797 0.000048277 -0.000007585 0.000002398 -0.000003504 0.000016046 -0.000018912 -0.000005323 -0.000014995 0.000012650 -0.000063054 -0.000001753 0.000006177 -0.000003517 -0.000002759 -0.000011710 0.000004503 -0.000010806 -0.000024498 0.000092560 -0.000003467 0.000001543 0.000000048 0.000018573 -0.000011964 0.000003882 -0.000006499 0.000002849 0.000004583 0.000009925 0.000015079 -0.000004962 0.000005946 0.000001488 0.000000274 0.000006948 0.000006718 0.000003992 0.000004127 0.000000526 -0.000016334 -0.000001308 -0.000008230 -0.000002579 -0.000023212 0.000003166 0.000008091 0.000006179 -0.000001803 0.000004322 -0.000003867 -0.000002246 -0.000001351 0.000000512 -0.000014636 0.000008908 0.000005188 0.000010567 -0.000012384 0.000035113 -0.000029670 -0.000054708 0.000008612 0.000004651 0.000006362 -0.000010372 0.000007015 -0.000018132 -0.000000415 0.000000725 -0.000000689 -0.000000318 -0.000001451 -0.000003228 -0.000000938 -0.000001607 -0.000004507 -0.000004908 -0.000001052 0.000006146 0.000001870 0.000006946 0.000005206 -0.000001479 0.000000191 -0.000004762 0.000006331 -0.000000703 0.000000380 -0.000006156 0.000001245 0.000003809 -0.000001342 0.000000175 -0.000003699 0.000006425 -0.000037872 -0.000016595 -0.000004117 -0.000006530 0.000008740 -0.000006967 -0.000024643 0.000001630 -0.000007049 0.000000527 0.000010016 -0.000001859 0.000008902 0.000007989 0.000001838 0.000008568 -0.000013286 290.2081999999998 AuxInfo=1/0/N:19,22,15,12,14,20,16,18,23,11,21,10,7,5,13,17,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2/rA:40OOON2C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s2s6;s8;s10;s5;s11;s7;s10s12;s9s14;s4s13;s13;s11;s17;s18;s20s21;s3s21;s6;s9;s12;s14;s15;s16;s18;s19;s19;s19;s20;s1;s22;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000154758 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:19,22,15,12,14,20,16,18,23,11,21,10,7,5,13,17,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2/rA:40OOON2C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s2s6;s8;s10;s5;s11;s7;s10s12;s9s14;s4s13;s13;s11;s17;s18;s20s21;s3s21;s6;s9;s12;s14;s15;s16;s18;s19;s19;s19;s20;s1;s22;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5619.inp" -scrdir="/scratch/" chk=000154758-Freq.chk nprocshared=12 mem=21GB #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 000154758 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 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.000126 0.000030 0.057741 0.013297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.140780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1784.3473764787 264 620 264 81 81 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 40 40 40 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 0 290.2081999999998 AuxInfo=1/0/N:19,22,15,12,14,20,16,18,23,11,21,10,7,5,13,17,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2/rA:40OOON2C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s2s6;s8;s10;s5;s11;s7;s10s12;s9s14;s4s13;s13;s11;s17;s18;s20s21;s3s21;s6;s9;s12;s14;s15;s16;s18;s19;s19;s19;s20;s1;s22;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765460 0.000000 11.540220 11.985132 0.000000 5.540646 5.702764 6.354542 0.000000 2.384866 3.332021 9.763353 3.695384 0.000000 1.485418 2.511884 11.161448 4.942908 1.515417 0.000000 3.287927 3.672811 8.684388 2.415078 1.403506 2.528883 0.000000 4.498725 4.976632 7.322045 1.367493 2.469834 3.863193 1.453664 0.000000 2.507267 1.486364 11.487122 5.134453 2.586233 1.555993 2.928307 4.371557 0.000000 4.939822 5.790874 7.261258 2.478784 2.871136 4.384906 2.518657 1.458665 5.262359 0.000000 6.317874 7.126713 6.111306 2.894095 4.302829 5.816582 3.820153 2.492896 6.650734 1.432016 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6.704126 5.062543 3.880987 7.732947 2.543963 1.517298 4.341029 2.582947 6.382317 2.949188 7.530383 3.900960 3.054963 0.000000 7.871204 7.911424 4.191302 2.398209 6.078184 7.338297 4.811946 3.651112 7.429962 4.240112 3.794718 6.429904 2.503798 4.998222 5.675025 6.309061 1.439768 2.834350 5.085893 0.000000 9.417805 9.744947 2.422083 4.224226 7.486327 8.921795 6.468040 5.060508 9.313614 4.932884 3.804904 7.390372 2.478187 7.046128 6.267936 8.396184 2.859211 1.392744 4.447644 2.453492 0.000000 9.115013 9.221856 2.843445 3.677329 7.274814 8.603458 6.079401 4.807739 8.774484 5.101629 4.299344 7.456610 2.871447 6.368379 6.528433 7.687280 2.461932 2.451998 5.305142 1.386981 1.441016 0.000000 10.893947 11.216773 1.473854 5.736892 8.954946 10.407648 7.971313 6.552698 10.820193 6.312416 5.066929 8.772761 3.868807 8.555922 7.579447 9.902963 4.372937 2.530321 5.393391 3.827017 1.515149 2.550576 0.000000 2.130425 2.549321 11.895686 5.754387 2.156964 1.114874 3.370925 4.587078 2.167430 4.874508 6.286077 2.700288 7.205870 3.866959 4.067964 3.450032 6.920281 8.623898 6.998858 8.144872 9.588234 9.367804 11.044318 0.000000 2.540497 2.130660 12.374912 6.054682 3.462998 2.165318 3.875645 5.328017 1.115672 6.213503 7.611858 4.688695 8.148662 3.330285 5.908438 2.153566 7.406129 9.580468 8.672257 8.318028 10.259754 9.678444 11.772923 2.644942 0.000000 3.142265 4.679763 10.694412 5.306144 2.179525 2.727890 3.438220 3.939873 4.205182 3.455950 4.674667 1.096192 5.903318 4.668503 2.160010 4.960516 6.111896 7.200073 4.976578 7.516401 8.381460 8.515975 9.724951 2.496349 4.863360 0.000000 4.585653 4.210575 8.408502 2.432937 3.446448 3.989531 2.186872 2.702248 3.512448 4.154546 5.084388 4.641527 4.920556 1.093515 4.919763 2.148378 3.722388 6.184839 6.545492 4.259129 6.492894 5.646101 7.979751 4.957852 4.246280 5.590467 0.000000 5.105089 6.422104 8.817385 4.663299 3.444589 4.696413 3.953915 3.483001 5.986521 2.197119 2.764384 2.152153 4.180356 5.421721 1.093928 6.236249 4.916829 5.232928 2.584477 6.343607 6.554302 7.030284 7.735354 4.762634 6.831427 2.478397 6.000392 0.000000 4.142710 2.848272 10.900341 4.833246 3.995218 3.544024 3.475645 4.669680 2.230180 5.964569 7.159525 5.421769 7.258893 2.145225 6.241445 1.095001 6.169754 8.590494 8.498232 6.733924 8.968966 8.118343 10.456371 4.359435 2.488027 6.038850 2.503694 7.314053 0.000000 9.034150 9.707749 3.955415 4.676290 7.062743 8.574044 6.391075 4.949256 9.288755 4.210187 2.794149 6.564145 2.199007 7.359865 5.245307 8.679274 3.484410 1.095414 2.719802 3.929461 2.144728 3.439223 2.716945 9.068997 10.259662 7.399182 7.108553 5.196982 9.456095 0.000000 6.846214 8.363727 7.183417 4.901564 5.231348 6.626500 5.246615 4.217266 7.801804 2.837243 2.172735 4.209853 3.322316 6.619047 2.887854 7.706683 4.537702 3.838718 1.105964 5.759369 5.204664 6.032903 6.130895 6.908968 8.654289 4.705402 6.870335 2.330997 8.710845 3.475348 0.000000 8.166718 9.143346 5.865084 4.962276 6.265661 7.753812 5.972824 4.683654 8.727709 3.478743 2.192141 5.430212 2.718320 7.214743 4.038958 8.424278 4.171571 2.623666 1.098952 5.127954 3.961641 5.052872 4.656838 8.079887 9.677231 6.074018 7.253652 3.663156 9.348614 1.944331 1.776448 0.000000 7.275054 7.991342 7.327311 4.908839 5.276059 6.695210 5.276697 4.238456 7.742906 2.865974 2.174483 4.262401 3.300928 6.638264 2.938662 7.689280 4.528980 3.794644 1.106531 5.745371 5.157819 6.002636 6.051916 6.824907 8.716540 4.768621 6.908142 2.391252 8.684075 3.422330 1.779187 1.778248 0.000000 7.842493 7.675251 4.875784 2.574059 6.204521 7.311490 4.843069 3.938889 7.187380 4.830447 4.646063 6.782645 3.477185 4.700099 6.222674 5.923865 2.166669 3.928130 6.029110 1.094239 3.460918 2.174799 4.723104 8.183015 8.012326 7.878586 3.796159 7.009066 6.185674 5.023354 6.657961 6.161157 6.653867 0.000000 0.993726 3.853377 12.495526 6.441618 3.258730 2.034087 4.159411 5.439958 2.676953 5.914820 7.302307 3.986970 8.099612 4.276215 5.264005 3.679583 7.664186 9.514071 8.097009 8.770690 10.384862 10.039808 11.867452 2.384160 2.305888 3.841346 5.250212 5.985177 4.347375 10.025743 7.792314 9.140256 8.200128 8.679234 0.000000 10.004070 10.002736 2.527535 4.564072 8.229987 9.505224 6.978727 5.780448 9.566419 6.170566 5.392978 8.491815 3.964837 7.110388 7.602973 8.388031 3.461915 3.428067 6.368982 2.167362 2.184284 1.094210 2.726081 10.304095 10.438131 9.561474 6.285343 8.122379 8.708872 4.319580 7.087946 6.050554 7.063956 2.535327 10.905007 0.000000 3.896967 0.993610 12.845180 6.564552 3.802258 2.753555 4.414853 5.725498 2.035704 6.387199 7.749350 4.720592 8.402319 4.204385 5.921416 3.253134 7.823745 9.803988 8.662484 8.817815 10.567180 10.112329 12.031996 2.417178 2.330700 4.738499 5.155904 6.718846 3.680081 10.393982 8.802561 9.684277 8.419537 8.625765 3.797304 10.923331 0.000000 11.433095 11.418200 2.128052 6.154715 9.374286 10.819278 8.381863 6.986991 11.159466 6.773927 5.556417 9.208287 4.380964 8.928493 8.030153 10.244637 4.825864 3.114826 5.870247 4.228161 2.158305 2.975905 1.113627 11.404356 12.153409 10.158368 8.345606 8.185904 10.768903 3.272889 6.726126 5.141942 6.363986 5.055661 12.397293 3.020294 12.234534 0.000000 11.103504 11.654191 2.142072 6.244319 9.185186 10.672766 8.328663 6.880201 11.229910 6.412890 5.057466 8.836408 4.077998 9.065375 7.559864 10.419357 4.887890 2.640785 5.073964 4.606388 2.162935 3.454316 1.110151 11.255532 12.183946 9.718967 8.587420 7.562900 11.054618 2.373782 5.730674 4.183847 5.737147 5.583941 12.091469 3.769316 12.419061 1.799916 0.000000 12.516242 12.903503 0.989964 7.307618 10.710210 12.118990 9.640684 8.269052 12.441955 8.165743 6.969602 10.621570 5.719135 10.063251 9.465593 11.399499 5.988249 4.453436 7.309887 5.117285 3.281633 3.745236 2.030181 12.834234 13.340978 11.595036 9.356995 9.650609 11.841209 4.628271 7.943553 6.531879 8.029424 5.765415 13.474362 3.311511 13.762930 2.338395 2.476069 0.000000 C19H17NO3 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 0 290.2081999999998 AuxInfo=1/0/N:19,22,15,12,14,20,16,18,23,11,21,10,7,5,13,17,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2/rA:40OOON2C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s2s6;s8;s10;s5;s11;s7;s10s12;s9s14;s4s13;s13;s11;s17;s18;s20s21;s3s21;s6;s9;s12;s14;s15;s16;s18;s19;s19;s19;s20;s1;s22;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6584906 0.1211852 0.1070611 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= 14878 NPrTT= 76779 LenC2= 12438 LenP2D= 39704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.84D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.97440040241 -1013.09465319678 -0.120252794367 -1013.27481127205 -0.180158075273 -1013.29015980146 -0.015348529407 -1013.30275614106 -0.012596339607 -1013.31017988467 -0.007423743606 -1013.31047560311 -0.000295718438 -1013.31050753558 -0.000031932467 -1013.31051156943 -0.000004033856 -1013.31039770221 0.000113867217 -1013.31039733638 0.000000365835 -1013.31039806499 -0.000000728613 -1013.31039819192 -0.000000126926 -1013.31039820522 -0.000000013300 -1013.31039820635 -0.000000001127 -1013.31039820645 -0.000000000101 -1013.31039820647 -0.000000000027 -1013.31039820649 -0.000000000013 -1013.31039821 18 1.008387457147e+03 -5.931983436678e+03 2.125938204846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621355276. IVT= 232906 IEndB= 232906 NGot= 2818572288 MDV= 2206521693 LenX= 2206521693 LenY= 2206451556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134309. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.25D+03 2.28D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.87D+02 2.77D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.04D+00 8.77D-02. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 7.68D-04 1.69D-03. 95 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.21D-07 2.05D-05. 12 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.28D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.94D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.470 -7.496 238.741 -5.393 -7.157 113.652 795.851 -17.801 569.320 -11.911 -22.434 190.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3451.300S Fri Sep 1 02:30:03 2017 -18.76566 -18.76482 -18.76330 -13.98817 -9.96105 -9.96020 -9.95604 -9.93993 -9.93914 -9.93337 -9.92304 -9.91975 -9.91926 -9.91462 -9.91413 -9.91025 -9.90862 -9.90773 -9.90457 -9.90265 -9.90136 -9.89871 -9.89690 -0.93534 -0.93142 -0.92282 -0.86373 -0.78551 -0.77343 -0.75275 -0.72239 -0.70143 -0.67984 -0.67089 -0.65852 -0.64361 -0.61816 -0.58590 -0.57751 -0.55367 -0.54054 -0.52363 -0.50109 -0.47998 -0.46909 -0.46546 -0.45648 -0.45348 -0.44601 -0.42783 -0.42111 -0.40947 -0.39770 -0.39334 -0.39102 -0.38604 -0.38148 -0.36703 -0.36172 -0.35943 -0.35537 -0.34736 -0.33909 -0.32735 -0.32609 -0.31471 -0.30792 -0.30118 -0.29207 -0.28581 -0.28250 -0.27621 -0.27497 -0.25108 -0.23518 -0.22861 -0.21953 -0.21562 -0.21019 -0.19924 -0.17907 -0.10223 -0.05803 -0.04973 -0.01928 0.00007 0.02022 0.03606 0.04799 0.05267 0.07482 0.08833 0.09330 0.10507 0.10861 0.11190 0.11706 0.12768 0.13057 0.13411 0.13772 0.13898 0.15097 0.15152 0.15962 0.16597 0.16840 0.17292 0.17910 0.18237 0.18495 0.19449 0.20148 0.20810 0.21692 0.22324 0.22701 0.23600 0.23910 0.24427 0.25354 0.26168 0.26859 0.27107 0.27545 0.28224 0.29025 0.29295 0.30087 0.30415 0.30654 0.31177 0.31826 0.32618 0.32938 0.33498 0.33766 0.34788 0.35051 0.35799 0.36678 0.37060 0.37451 0.37632 0.37987 0.38612 0.38913 0.39354 0.40219 0.40427 0.40879 0.41073 0.41825 0.42140 0.42896 0.43136 0.44061 0.45063 0.45441 0.46016 0.46579 0.47672 0.48941 0.49559 0.50702 0.51808 0.52197 0.53883 0.54060 0.55744 0.56063 0.56390 0.58939 0.60048 0.61120 0.62249 0.62926 0.63662 0.64036 0.65400 0.66176 0.67161 0.68609 0.69778 0.70013 0.72289 0.72824 0.73749 0.75551 0.76457 0.78700 0.78848 0.80271 0.81189 0.83850 0.84400 0.84866 0.87553 0.88748 0.90049 0.90673 0.91805 0.93079 0.94802 0.96116 0.97749 0.98494 0.99325 0.99840 1.01164 1.02398 1.02678 1.04145 1.04836 1.05613 1.06684 1.07688 1.08391 1.09331 1.12156 1.12866 1.17986 1.19435 1.19517 1.21505 1.21944 1.23799 1.26095 1.26836 1.28531 1.29718 1.34643 1.36327 1.40911 1.44594 1.45434 1.46379 1.54312 1.63056 1.68472 1.73811 22.28302 22.44316 22.50209 22.52986 22.56057 22.58141 22.59801 22.60324 22.62503 22.63714 22.64715 22.68046 22.70518 22.73776 22.74317 22.76975 22.78236 22.80227 22.82832 31.59122 41.46761 41.50126 41.51891 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 O O O N 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 -0.428657 -0.417880 -0.463246 -0.036825 0.445924 -0.337615 0.213736 -0.246626 -0.217949 0.308463 0.234451 -0.437137 0.285437 -0.329611 -0.433080 -0.183408 -0.099733 -0.623074 -0.819287 -0.323929 0.462503 -0.343705 -0.481785 0.203017 0.187487 0.235757 0.282330 0.242255 0.226762 0.219655 0.244151 0.238684 0.242275 0.263487 0.330976 0.264279 0.329794 0.206805 0.207193 0.348129 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 O O O N C C C C C C C C C C C C C C C C C C C -0.097682 -0.088086 -0.115117 -0.036825 0.445924 -0.134598 0.213736 -0.246626 -0.030463 0.308463 0.234451 -0.201379 0.285437 -0.047281 -0.190825 0.043354 -0.099733 -0.403419 -0.094178 -0.060442 0.462503 -0.079426 -0.067788 0.00000 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