Gaussian 09 GINC-KIMIK2025 CBGUSER 000116165 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:10,16,14,6,15,12,11,5,9,7,8,3,4,13,2,1/CRV:2.3,3.3,5.3,7.3,14.3,15.1/rA:36OO1CCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4;s1s3;s4;s6;s3;s7;s1s2s4;s10s11;s9;s12s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20486.inp" -scrdir="/scratch/" chk=000116165.chk nprocshared=4 mem=7GB #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 000116165 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 15 15 16 8 13 13 5 8 11 17 7 9 13 18 6 19 20 10 21 22 12 23 24 25 26 15 27 28 14 29 30 14 31 16 32 33 34 16 35 36 1.4148 1.3705 1.2237 1.5396 1.5291 1.5078 1.0981 1.5301 1.5344 1.5023 1.0983 1.5265 1.0968 1.0975 1.5299 1.0976 1.0958 1.5325 1.0968 1.0983 1.0968 1.0973 1.501 1.0973 1.0968 1.4989 1.0958 1.0964 1.3405 1.087 1.4979 1.0964 1.0963 1.0861 1.3395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 8 8 11 7 7 7 9 9 13 3 3 3 6 6 19 5 5 5 10 10 21 4 4 4 12 12 23 1 1 1 3 3 25 4 4 4 15 15 27 6 6 6 14 14 29 3 3 14 7 7 7 16 16 32 1 1 2 10 10 11 9 9 16 12 12 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 8 11 17 11 17 17 9 13 18 13 18 18 6 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 3 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 14 31 31 16 32 33 32 33 33 2 4 4 11 34 34 16 35 35 15 36 36 116.0627 110.048 112.3334 108.3734 110.8852 107.8547 107.1714 112.1103 109.9559 109.4286 110.9581 107.1725 107.0392 111.3284 109.5487 111.2115 109.5919 108.4756 106.5585 111.1534 109.314 110.1451 109.6052 109.6867 106.8369 112.831 110.8824 108.5028 109.1919 108.7012 106.5097 108.4279 109.8526 109.6262 110.0791 110.256 108.5922 114.1453 109.0261 110.3822 107.3934 108.9501 106.6366 113.0183 108.9732 109.7843 109.4257 108.4059 107.0598 123.3045 117.9915 118.7002 113.3504 109.9577 108.7722 108.5102 109.2687 106.772 125.7938 110.1477 124.0586 123.2586 117.5359 119.203 123.4669 117.404 119.1283 123.2077 117.5756 119.2167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 8 8 11 11 11 17 17 17 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 9 9 9 13 13 13 18 18 18 7 7 7 13 13 13 18 18 18 7 7 9 9 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 27 27 28 28 6 6 29 29 30 30 3 3 31 31 7 7 32 32 33 33 9 9 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 8 8 8 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 3 25 26 2 4 6 19 20 6 19 20 6 19 20 1 25 26 1 25 26 1 25 26 14 31 14 31 14 31 12 23 24 12 23 24 12 23 24 15 27 28 15 27 28 15 27 28 1 2 1 2 1 2 10 21 22 10 21 22 10 21 22 14 29 30 14 29 30 14 29 30 16 32 33 16 32 33 16 32 33 16 35 16 35 16 35 11 34 11 34 11 34 10 34 10 34 15 36 15 36 15 36 12 36 12 36 -179.9981 -59.6639 59.5872 -0.007 179.9756 -167.2856 71.3396 -46.1904 -43.2174 -164.5922 77.8778 74.9966 -46.3782 -163.9082 64.4301 -55.7631 -175.5475 -60.4733 179.3335 59.5491 -177.5313 62.2755 -57.5089 13.5663 -167.1502 137.1684 -43.548 -105.3553 73.9283 -53.4516 -176.2967 67.0617 70.4836 -52.3615 -169.0031 -172.2171 64.9378 -51.7038 37.7007 -82.3722 160.8075 -85.673 154.2541 37.4338 157.789 37.7161 -79.1042 87.6643 -92.3528 -147.7332 32.2498 -31.1132 148.8698 58.9543 -62.1666 -179.2629 -179.6961 59.183 -57.9133 -63.728 175.1511 58.0547 -43.3083 -165.1909 77.85 77.6416 -44.241 -161.2 -165.3577 72.7597 -44.1994 41.1669 -80.4784 162.9271 164.9501 43.3048 -73.2898 -79.2328 159.1219 42.5273 -10.8535 168.8297 110.1302 -70.1865 -134.7338 44.9494 13.6418 -165.7786 135.2698 -44.1506 -108.2938 72.2858 1.548 -179.0407 -177.7307 1.6805 -14.0181 165.9355 108.4339 -71.6125 -135.5003 44.4534 -1.4089 178.6382 178.9131 -1.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8437 LenP2D= 27604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.98D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00232 0.00455 0.00513 0.00556 0.00573 0.00775 0.01237 0.01286 0.01308 0.01323 0.01770 0.01814 0.02385 0.03007 0.03046 0.03101 0.03334 0.03822 0.04035 0.04179 0.04257 0.04514 0.04665 0.04838 0.05020 0.05252 0.05337 0.05394 0.05650 0.05765 0.05868 0.05882 0.06070 0.06421 0.07608 0.08011 0.08155 0.08229 0.08450 0.09219 0.09314 0.09420 0.09623 0.09951 0.11303 0.11665 0.12045 0.13353 0.15008 0.15709 0.15980 0.16005 0.16023 0.16114 0.17426 0.18208 0.19510 0.19895 0.21517 0.21942 0.22710 0.23470 0.24909 0.26250 0.27675 0.28135 0.28460 0.28678 0.29026 0.29467 0.30806 0.31032 0.31159 0.32051 0.32897 0.33348 0.33767 0.33776 0.33924 0.33959 0.33998 0.34007 0.34026 0.34051 0.34075 0.34123 0.34136 0.34204 0.34315 0.34547 0.34803 0.34994 0.35226 0.35287 0.35315 0.36212 0.39294 0.51901 0.54997 0.56365 0.89170 RFO step: Lambda=-1.54458858D-08. 1 2 0.00056189 0.00000080 0.00000035 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.82023 2.63931 2.36869 2.92963 2.90364 2.87864 2.10729 2.93403 2.93030 2.90015 2.09980 2.92192 2.09343 2.09151 2.92533 2.09511 2.09114 2.92182 2.08474 2.09310 2.09080 2.08944 2.87095 2.09697 2.09066 2.87062 2.09481 2.09968 2.56695 2.07929 2.86893 2.09772 2.09436 2.07742 2.56907 2.07640 2.07709 2.03015 1.96388 1.94234 1.88843 1.95174 1.82559 1.88536 1.93541 1.98297 1.88986 1.92721 1.89494 1.82821 1.93716 1.91664 1.89700 1.92799 1.91188 1.87175 1.93689 1.90642 1.92523 1.90587 1.92161 1.86632 1.94924 1.92708 1.87409 1.92142 1.90702 1.88313 1.88528 1.88704 1.89140 1.94903 1.95790 1.89115 1.96097 1.90797 1.90584 1.91470 1.91285 1.85867 1.95357 1.92274 1.91954 1.91473 1.90493 1.84515 2.15844 2.03667 2.08806 1.95419 1.91429 1.91262 1.92068 1.91482 1.84402 2.13502 1.94900 2.19802 2.15386 2.04637 2.08295 2.16094 2.03457 2.08761 2.15098 2.04755 2.08465 2.96061 -1.21074 0.83556 0.00953 3.10247 -2.99955 1.14677 -0.89586 -0.79330 -2.93016 1.31039 1.27548 -0.86139 -2.90402 1.08082 -0.99197 -3.11893 -1.12037 3.09003 0.96307 3.12667 1.05388 -1.07307 0.26909 -2.87724 2.48200 -0.66433 -1.80153 1.33533 -1.04126 3.09786 1.04905 1.14150 -1.00256 -3.05137 -3.11856 1.02056 -1.02825 0.74161 -1.38836 2.86774 -1.47225 2.68096 0.65388 2.81585 0.68588 -1.34121 0.56911 -2.62326 2.75626 -0.43611 -1.48998 1.60084 1.07252 -1.02965 -3.07617 -3.08040 1.10062 -0.94590 -1.02233 -3.12451 1.11216 -0.77196 -2.90738 1.34871 1.33054 -0.80488 -2.83198 -2.90856 1.23921 -0.78789 0.77540 -1.36207 2.90424 2.92270 0.78522 -1.23166 -1.29540 2.85031 0.83343 -0.22564 2.90403 1.90051 -1.25301 -2.34777 0.78189 0.24678 -2.89962 2.38676 -0.75964 -1.88228 1.25451 0.00876 -3.12794 -3.12797 0.01852 -0.25151 2.89427 1.88232 -1.25509 -2.37908 0.76670 -0.02858 3.10875 3.12529 -0.02057 0.00001 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00005 -0.00004 0.00001 0.00008 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 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0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00039 -0.00041 -0.00039 0.00006 0.00005 -0.00015 -0.00017 -0.00012 -0.00015 -0.00016 -0.00012 -0.00020 -0.00021 -0.00016 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 -0.00010 -0.00009 -0.00011 0.00021 0.00023 0.00022 0.00024 0.00027 0.00030 -0.00007 -0.00007 -0.00004 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00003 0.00006 0.00004 0.00003 0.00011 0.00009 0.00008 -0.00001 -0.00003 -0.00004 0.00042 0.00041 0.00034 0.00033 0.00046 0.00045 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 -0.00003 0.00019 0.00021 0.00022 0.00018 0.00020 0.00022 0.00013 0.00015 0.00017 0.00004 0.00003 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00004 -0.00005 0.00005 -0.00005 0.00005 -0.00004 0.00006 -0.00014 -0.00025 -0.00018 -0.00029 -0.00020 -0.00031 -0.00007 0.00004 -0.00009 0.00001 0.00004 0.00004 0.00007 0.00007 0.00010 0.00010 -0.00001 -0.00001 -0.00011 -0.00011 0.00002 0.00016 -0.00006 0.00002 -0.00002 0.00002 -0.00001 0.00006 -0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00004 0.00000 0.00007 -0.00004 -0.00007 -0.00007 -0.00009 0.00006 0.00013 0.00006 -0.00003 -0.00003 -0.00002 0.00004 0.00006 -0.00001 0.00002 -0.00003 0.00007 0.00000 -0.00003 -0.00003 0.00002 -0.00004 -0.00005 0.00009 -0.00002 -0.00002 0.00006 -0.00009 0.00003 -0.00004 0.00000 0.00004 -0.00006 0.00001 0.00008 0.00002 -0.00008 0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00008 0.00003 0.00001 0.00006 -0.00003 0.00002 0.00001 -0.00008 0.00008 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00201 -0.00208 -0.00206 0.00006 0.00020 -0.00019 -0.00020 -0.00015 -0.00018 -0.00019 -0.00015 -0.00027 -0.00028 -0.00023 -0.00026 -0.00017 -0.00019 -0.00026 -0.00016 -0.00019 -0.00025 -0.00016 -0.00018 0.00021 0.00021 0.00024 0.00024 0.00030 0.00030 -0.00019 -0.00030 -0.00023 -0.00023 -0.00034 -0.00027 -0.00026 -0.00036 -0.00030 0.00009 0.00009 0.00000 0.00019 0.00020 0.00010 0.00001 0.00002 -0.00007 0.00175 0.00188 0.00164 0.00178 0.00186 0.00199 0.00002 0.00004 0.00005 -0.00001 0.00001 0.00002 0.00004 0.00005 0.00006 0.00012 0.00009 0.00011 0.00009 0.00006 0.00008 0.00003 0.00000 0.00003 0.00008 0.00004 -0.00001 0.00011 0.00007 0.00002 0.00013 0.00009 0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00012 -0.00015 -0.00011 -0.00015 -0.00011 -0.00015 -0.00006 -0.00002 -0.00006 -0.00003 0.00009 0.00005 0.00011 0.00007 0.00016 0.00011 -0.00015 -0.00010 -0.00010 -0.00005 2.82025 2.63947 2.36863 2.92964 2.90362 2.87866 2.10728 2.93409 2.93026 2.90009 2.09978 2.92188 2.09343 2.09151 2.92534 2.09511 2.09114 2.92180 2.08472 2.09311 2.09080 2.08942 2.87097 2.09695 2.09065 2.87059 2.09479 2.09968 2.56695 2.07927 2.86896 2.09772 2.09434 2.07741 2.56905 2.07640 2.07707 2.03018 1.96393 1.94231 1.88839 1.95174 1.82566 1.88533 1.93534 1.98290 1.88977 1.92727 1.89508 1.82827 1.93713 1.91661 1.89697 1.92803 1.91194 1.87174 1.93691 1.90640 1.92530 1.90587 1.92158 1.86628 1.94925 1.92705 1.87405 1.92151 1.90700 1.88311 1.88534 1.88695 1.89143 1.94900 1.95790 1.89119 1.96091 1.90798 1.90592 1.91472 1.91277 1.85871 1.95359 1.92272 1.91953 1.91476 1.90492 1.84515 2.15842 2.03670 2.08806 1.95411 1.91432 1.91263 1.92074 1.91479 1.84405 2.13503 1.94892 2.19810 2.15388 2.04638 2.08292 2.16100 2.03454 2.08758 2.15097 2.04753 2.08468 2.95859 -1.21281 0.83350 0.00959 3.10266 -2.99973 1.14657 -0.89601 -0.79348 -2.93036 1.31025 1.27521 -0.86167 -2.90425 1.08055 -0.99214 -3.11912 -1.12063 3.08987 0.96288 3.12642 1.05373 -1.07325 0.26929 -2.87703 2.48224 -0.66408 -1.80124 1.33563 -1.04146 3.09756 1.04881 1.14127 -1.00290 -3.05164 -3.11882 1.02020 -1.02855 0.74169 -1.38827 2.86773 -1.47206 2.68116 0.65398 2.81586 0.68590 -1.34129 0.57086 -2.62138 2.75790 -0.43433 -1.48812 1.60283 1.07254 -1.02962 -3.07612 -3.08040 1.10062 -0.94588 -1.02230 -3.12446 1.11223 -0.77184 -2.90729 1.34882 1.33063 -0.80482 -2.83190 -2.90853 1.23921 -0.78787 0.77548 -1.36203 2.90423 2.92280 0.78529 -1.23163 -1.29527 2.85041 0.83348 -0.22560 2.90401 1.90053 -1.25304 -2.34774 0.78188 0.24666 -2.89977 2.38664 -0.75979 -1.88239 1.25436 0.00870 -3.12796 -3.12803 0.01849 -0.25141 2.89431 1.88243 -1.25503 -2.37892 0.76680 -0.02872 3.10866 3.12519 -0.02062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000007 0.004486 0.000562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940132e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 15 15 16 8 13 13 5 8 11 17 7 9 13 18 6 19 20 10 21 22 12 23 24 25 26 15 27 28 14 29 30 14 31 16 32 33 34 16 35 36 1.4924 1.3967 1.2535 1.5503 1.5365 1.5233 1.1151 1.5526 1.5506 1.5347 1.1112 1.5462 1.1078 1.1068 1.548 1.1087 1.1066 1.5462 1.1032 1.1076 1.1064 1.1057 1.5192 1.1097 1.1063 1.5191 1.1085 1.1111 1.3584 1.1003 1.5182 1.1101 1.1083 1.0993 1.3595 1.0988 1.0991 -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 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 8 5 5 5 8 8 11 7 7 7 9 9 13 3 3 3 6 6 19 5 5 5 10 10 21 4 4 4 12 12 23 1 1 1 3 3 25 4 4 4 15 15 27 6 6 6 14 14 29 3 3 14 7 7 7 16 16 32 1 1 2 10 10 11 9 9 16 12 12 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 8 11 17 11 17 17 9 13 18 13 18 18 6 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 3 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 14 31 31 16 32 33 32 33 33 2 4 4 11 34 34 16 35 35 15 36 36 116.3188 112.5222 111.288 108.1993 111.8266 104.5984 108.0234 110.891 113.6158 108.2812 110.421 108.5723 104.7488 110.9913 109.8154 108.6899 110.4656 109.5425 107.2433 110.9756 109.23 110.3076 109.1984 110.1002 106.9321 111.6829 110.4138 107.3776 110.0891 109.2641 107.8952 108.0187 108.1196 108.3692 111.6714 112.1795 108.355 112.3556 109.3187 109.1966 109.704 109.5982 106.4939 111.9311 110.1649 109.9815 109.7062 109.1443 105.7196 123.6698 116.6926 119.6371 111.9668 109.6809 109.5848 110.0471 109.7112 105.6548 122.3276 111.6695 125.9371 123.4072 117.2482 119.344 123.8128 116.5724 119.6113 123.242 117.3159 119.4417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 8 8 8 11 11 11 17 17 17 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 9 9 9 13 13 13 18 18 18 7 7 7 13 13 13 18 18 18 7 7 9 9 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 27 27 28 28 6 6 29 29 30 30 3 3 31 31 7 7 32 32 33 33 9 9 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 8 8 8 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 25 26 2 4 6 19 20 6 19 20 6 19 20 1 25 26 1 25 26 1 25 26 14 31 14 31 14 31 12 23 24 12 23 24 12 23 24 15 27 28 15 27 28 15 27 28 1 2 1 2 1 2 10 21 22 10 21 22 10 21 22 14 29 30 14 29 30 14 29 30 16 32 33 16 32 33 16 32 33 16 35 16 35 16 35 11 34 11 34 11 34 10 34 10 34 15 36 15 36 15 36 12 36 12 169.6302 -69.3702 47.874 0.5458 177.7582 -171.8613 65.7051 -51.329 -45.4525 -167.8861 75.0799 73.0797 -49.3539 -166.3879 61.9263 -56.8357 -178.7015 -64.1925 177.0455 55.1797 179.1452 60.3831 -61.4826 15.4175 -164.8537 142.2081 -38.0631 -103.2202 76.5086 -59.6599 177.4943 60.1059 65.4034 -57.4424 -174.8308 -178.6804 58.4737 -58.9146 42.491 -79.5473 164.3092 -84.3538 153.6079 37.4643 161.3361 39.2978 -76.8458 32.6075 -150.3019 157.9221 -24.9873 -85.3694 91.7213 61.4508 -58.9948 -176.2515 -176.4936 63.0608 -54.1959 -58.5754 -179.021 63.7223 -44.2299 -166.5804 77.2752 76.2344 -46.1161 -162.2605 -166.6481 71.0014 -45.143 44.4273 -78.0407 166.4005 167.4581 44.99 -70.5687 -74.221 163.3109 47.7521 -12.928 166.3884 108.8912 -71.7924 -134.5172 44.7992 14.1392 -166.136 136.751 -43.5241 -107.8467 71.8781 0.5017 -179.2177 -179.2195 1.0611 -14.4103 165.8292 107.849 -71.9115 -136.3111 43.9284 -1.6372 178.1184 179.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13229 0.85932 0.94728 0.87711 1.03307 1.22578 1.20413 0.16711 0.40785 0.37440 1.13248 0.85919 0.97444 0.84087 1.25114 1.05481 1.09477 0.39592 0.29830 0.30450 1.17426 0.81406 0.72513 0.59059 0.86983 0.88769 0.89578 0.03731 0.04782 0.07407 1.17422 0.81404 0.72309 0.61223 0.90086 0.87479 0.89108 0.08413 0.03084 0.11735 1.17424 0.81423 0.72198 0.62832 0.89351 0.91084 0.87657 0.10586 0.20173 0.11781 1.17425 0.81424 0.72372 0.61452 0.88818 0.86421 0.92474 0.13487 0.07520 0.22542 1.17425 0.81421 0.72457 0.63137 0.90772 0.86890 0.90078 0.17290 0.12477 0.14136 1.17431 0.81414 0.74583 0.60872 0.85271 0.90973 0.86612 0.03370 0.17260 0.13605 1.17422 0.81420 0.72527 0.64813 0.86729 0.91962 0.90945 0.05328 0.17726 0.17281 1.17423 0.81424 0.72743 0.62061 0.91475 0.88018 0.90122 0.18310 0.08153 0.13632 1.17440 0.81410 0.75109 0.49885 0.83187 0.88926 0.88521 0.18404 0.00833 0.16830 1.17422 0.81423 0.72589 0.62755 0.88148 0.91260 0.90443 0.07772 0.17122 0.15723 1.17456 0.81383 0.80673 0.22477 0.81719 0.81365 0.84364 0.05790 0.12169 0.10440 1.17442 0.81415 0.75202 0.50935 0.81585 0.93295 0.85252 0.16665 0.11257 0.08275 1.17441 0.81418 0.75166 0.49335 0.88528 0.85971 0.85775 0.09813 0.15850 0.09058 1.17441 0.81418 0.75113 0.49636 0.89211 0.84711 0.86626 0.10301 0.12046 0.12766 0.51705 0.26930 0.51701 0.24057 0.52006 0.27623 0.51569 0.25686 0.51891 0.27474 0.51971 0.26833 0.51747 0.25264 0.51768 0.25853 0.51782 0.25877 0.51869 0.25537 0.51625 0.26387 0.51441 0.26152 0.51746 0.26962 0.51567 0.26862 0.52154 0.27091 0.51533 0.25479 0.51685 0.27080 0.52195 0.27088 0.52154 0.27452 0.52185 0.27210 -1.7991 -1.0052 1.0769 2.3253 -94.9413 -95.4079 -93.7901 -5.1418 2.3598 3.0518 -0.2282 -0.6948 0.9230 -5.1418 2.3598 3.0518 2.6554 -1.7164 -4.1149 -6.1016 -0.5635 7.2369 2.6639 -1.0461 1.0203 15.0869 -5349.7475 -747.7727 -548.6266 46.1765 -52.3450 10.5976 3.7203 20.0403 -8.9156 -1008.0722 -997.1369 -224.7241 20.6937 21.6307 -6.1799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,6,15,12,11,5,9,7,8,3,4,13,2,1/CRV:2.3,3.3,5.3,7.3,14.3,15.1/rA:36OO1CCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4;s1s3;s4;s6;s3;s7;s1s2s4;s10s11;s9;s12s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322537 0.000000 2.450892 4.237039 0.000000 2.426703 2.486851 4.860083 0.000000 2.978342 5.041104 1.550292 5.160013 0.000000 4.317168 6.476763 2.551778 6.410876 1.546212 0.000000 2.781960 3.731959 4.861445 1.552621 5.025387 5.985683 0.000000 1.492400 2.742839 1.536541 3.811454 2.566952 3.925057 4.244548 0.000000 3.742711 2.893458 6.146919 1.550648 6.628021 7.884157 2.555813 4.963741 0.000000 4.498781 6.743571 3.039302 6.365730 2.549663 1.548019 5.616606 4.386952 7.758659 0.000000 2.973775 4.807312 1.523312 5.094087 2.537450 2.878319 4.719735 2.534152 6.270122 2.534751 0.000000 3.279379 4.083466 4.999914 2.564204 5.508113 6.302015 1.546160 4.500623 3.037373 5.650559 4.438435 0.000000 1.396661 1.253457 3.740743 1.534692 4.331774 5.708041 2.583605 2.454832 2.533863 5.852504 4.188471 3.140084 0.000000 3.897752 5.949272 2.541659 5.785226 2.877052 2.541751 5.077067 3.737715 7.020499 1.519068 1.358371 4.771362 5.155264 0.000000 4.296282 3.593514 6.473383 2.550427 7.159234 8.266180 2.875146 5.428355 1.519241 7.889780 6.255447 2.532959 3.277476 6.941220 0.000000 4.118566 4.070069 6.007974 2.895920 6.716980 7.631024 2.539998 5.236471 2.540675 7.039998 5.501956 1.518171 3.499735 6.021070 1.359495 0.000000 3.381758 4.797681 1.115132 5.804055 2.174120 2.886282 5.926210 2.113811 7.014735 3.584333 2.148295 5.998678 4.543623 3.134120 7.327633 6.903293 0.000000 2.838739 2.961270 5.199188 1.111168 5.220417 6.517012 2.174320 4.171884 2.176414 6.653343 5.663125 3.510186 2.111457 6.303594 3.471340 3.934038 6.130035 0.000000 3.456915 5.220261 2.189747 5.579120 1.107797 2.194492 5.686110 2.864550 7.033710 3.514233 3.484004 6.328850 4.670101 3.940140 7.735192 7.453458 2.437547 5.473210 0.000000 2.548899 4.751761 2.174404 4.392323 1.106782 2.181888 4.150308 2.733443 5.916856 2.776487 2.896426 4.828489 3.841171 3.117405 6.519811 6.103534 3.075282 4.370602 1.782998 0.000000 4.951934 6.945961 2.777512 7.205881 2.179260 1.108684 6.881288 4.246395 8.633149 2.180435 3.134834 7.084064 6.330676 2.920613 8.970941 8.336396 2.669458 7.358751 2.544136 3.093998 0.000000 4.996374 7.174698 3.513993 6.908840 2.191566 1.106586 6.451900 4.747115 8.432544 2.190501 3.937624 6.945781 6.348212 3.484754 8.926673 8.332009 3.847939 6.860840 2.503046 2.549262 1.779979 0.000000 2.493054 4.076206 4.236105 2.196029 4.150755 5.018289 1.103195 3.893436 3.516026 4.684093 4.151505 2.186186 2.827595 4.357890 3.933787 3.481185 5.341094 2.503400 4.849944 3.202573 5.973361 5.409472 0.000000 3.823437 4.588014 5.898942 2.159792 5.911116 6.800451 1.107620 5.306043 2.761451 6.385221 5.745806 2.178866 3.506647 5.969745 3.104385 2.902215 6.979153 2.461840 6.538856 4.948153 7.759218 7.148689 1.787399 0.000000 2.116232 2.830386 2.200153 4.160638 2.818375 4.290006 4.851683 1.106403 5.291564 5.059866 3.502651 5.343411 2.788532 4.642268 5.992009 6.004991 2.465947 4.276639 2.672701 3.033228 4.547441 4.960785 4.496282 5.839118 0.000000 2.118920 2.551347 2.205950 4.097017 3.538635 4.749128 4.614926 1.105682 4.969781 5.046019 2.783257 4.571654 2.637801 4.117854 5.222519 5.046372 2.480541 4.651858 3.863948 3.772934 4.930508 5.667610 4.480821 5.703896 1.793634 0.000000 4.582844 3.858154 7.021672 2.185034 7.331347 8.562697 2.959286 5.884680 1.109671 8.433903 7.168829 3.654494 3.446991 7.816198 2.162469 3.186445 7.932233 2.378935 7.702962 6.517269 9.383881 9.007350 3.912437 2.738565 6.139520 5.994975 0.000000 3.978653 2.463162 6.321751 2.180974 6.905880 8.267992 3.493606 4.968916 1.106331 8.294878 6.611627 3.930294 2.603211 7.520796 2.158612 3.319463 7.066727 2.616392 7.182952 6.306349 8.928763 8.849719 4.341111 3.813665 5.135205 4.857161 1.775510 0.000000 5.581119 7.794701 3.948435 7.442142 3.501194 2.192782 6.625412 5.377896 8.809429 1.108525 3.327529 6.553138 6.931119 2.161487 8.860804 7.934650 4.291975 7.748002 4.354854 3.834505 2.436055 2.607070 5.703988 7.355309 6.040918 5.962426 9.484752 9.361723 0.000000 4.537986 6.846702 3.647144 6.061887 2.943977 2.192355 5.138079 4.773157 7.469361 1.111103 3.168779 5.297112 5.815018 2.156192 7.632898 6.771293 4.393132 6.281047 3.902662 2.743801 3.086078 2.442613 4.143198 5.761612 5.438756 5.513349 8.026404 8.117357 1.769400 0.000000 3.170017 4.572962 2.244327 5.077126 3.528875 3.971243 4.776692 2.737729 6.034325 3.528355 1.100312 4.200020 4.118448 2.129334 5.812371 5.028514 2.680739 5.815530 4.393206 3.817717 4.135321 5.037205 4.447061 5.831535 3.791287 2.545880 7.011318 6.323221 4.217697 4.104276 0.000000 2.790241 3.855043 4.123219 2.960981 4.821980 5.569536 2.186075 3.758852 3.644098 4.905911 3.425392 1.110067 2.976520 3.856411 3.177664 2.166216 5.067089 3.926963 5.697895 4.319334 6.249424 6.332459 2.432959 3.082645 4.722759 3.752345 4.448165 4.340567 5.791502 4.737086 3.102335 0.000000 4.158507 5.182203 5.606764 3.508126 5.985151 6.551396 2.183507 5.348543 3.947377 5.681825 4.844389 1.108285 4.193206 4.879859 3.324449 2.160585 6.625529 4.328003 6.892790 5.272554 7.374692 7.134321 2.591957 2.434741 6.237066 5.474193 4.375018 4.919976 6.474802 5.198627 4.665259 1.767626 0.000000 4.623004 6.548121 3.531510 6.254461 3.967819 3.536280 5.378894 4.585274 7.357316 2.246159 2.125383 4.794587 5.751102 1.099321 7.059916 5.987543 4.071541 6.885623 5.038183 4.112243 3.849839 4.397800 4.772845 6.205543 5.569888 4.796299 8.145533 7.929609 2.511348 2.667483 2.441269 3.891252 4.712828 0.000000 5.257145 4.203692 7.385728 3.539028 8.162494 9.288315 3.966048 6.275191 2.238052 8.907590 7.154064 3.525431 4.149730 7.887737 1.098782 2.128791 8.172575 4.377890 8.710667 7.567638 9.949733 9.980296 5.031558 4.100382 6.798433 5.938141 2.665197 2.504325 9.860751 8.686736 6.607740 4.114763 4.213922 7.954453 0.000000 4.987264 4.912257 6.631201 3.987190 7.449476 8.247785 3.534137 5.963806 3.529998 7.514650 5.927619 2.245993 4.456397 6.378584 2.127288 1.099149 7.467223 5.032944 8.250226 6.911087 8.894886 9.004625 4.393516 3.833452 6.808320 5.643806 4.121248 4.203455 8.318513 7.288650 5.315425 2.680226 2.513404 6.167810 2.442772 0.000000 0.9880438 0.2904911 0.2575434 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8581 LenP2D= 28173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.95D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.588497552983 -694.613266252253 -0.024768699269 -694.857832878319 -0.244566626066 -694.634633813226 0.223199065093 -694.948226793621 -0.313592980395 -694.970435135812 -0.022208342191 -694.971111456001 -0.000676320190 -694.971144531366 -0.000033075365 -694.971149882198 -0.000005350832 -694.971319446250 -0.000169564052 -694.971319532228 -0.000000085978 -694.971319691829 -0.000000159601 -694.971319773310 -0.000000081481 -694.971319780778 -0.000000007468 -694.971319781097 -0.000000000319 -694.971319781210 -0.000000000112 -694.971319781217 -0.000000000008 -694.971319781 17 6.923933744476e+02 -3.844850710367e+03 1.344610638745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07820323e-01 -3.95461530e-01 4.23688910e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004210915 -0.015730509 0.018591081 0.008162920 0.030887107 -0.032553715 0.004419275 -0.001391774 0.006693165 -0.003457789 0.003755981 0.012870384 -0.002979012 0.001195111 0.000900978 -0.001845326 0.001287954 0.000236882 0.003374782 -0.009773402 -0.000660731 -0.025708583 0.014443983 -0.025416093 0.006547970 -0.000628070 0.000771820 -0.002631144 -0.000669959 0.001608284 0.003100982 0.004097927 -0.003931431 -0.000912416 -0.000107419 -0.001998217 0.008549576 -0.021607620 0.027861433 -0.005570331 -0.005403885 0.002744679 0.000056344 0.006719579 0.004714564 0.004030706 -0.007161428 -0.004910084 -0.002006672 0.007300021 -0.006499591 -0.005254990 -0.003972785 0.001576407 0.000239446 0.007556265 -0.000372854 0.006551204 -0.003163753 0.000771192 -0.005145234 0.001421640 -0.004700187 -0.002847272 0.002476489 0.006166296 -0.006331786 -0.002018036 -0.000438035 0.001923476 -0.002149313 0.005268597 0.002003997 0.007137374 -0.000857158 0.003102116 0.000990555 -0.006809023 -0.000822263 -0.001431146 0.009036211 -0.002404150 0.006037650 0.001409166 -0.006493385 -0.005376855 0.002037278 0.002016531 -0.003562871 0.008627026 0.005822337 -0.001242509 -0.007115549 -0.003032388 0.001114277 -0.008549704 0.002068549 -0.006944784 -0.003205158 -0.001143744 -0.008834660 -0.001263452 0.005578876 0.006040054 0.002591744 0.006826481 -0.001291190 -0.005196206 0.032553715 0.008356635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.985943889182 -694.985977126340 -0.000033237157 -694.985977201920 -0.000000075581 -694.985977271596 -0.000000069676 -694.985977400820 -0.000000129224 -694.985977410445 -0.000000009625 -694.985977410888 -0.000000000442 -694.985977410887 0.000000000001 -694.985977410921 -0.000000000034 -694.985977411 9 6.913505997791e+02 -3.852533265476e+03 1.349129758506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799058 -18.752724 -10.019418 -9.951730 -9.917437 -9.912778 -9.896588 -9.896285 -9.895411 -9.893890 -9.893004 -9.892336 -9.891124 -9.890415 -9.890108 -9.889689 -1.000808 -0.922319 -0.762217 -0.755088 -0.702149 -0.678207 -0.667075 -0.665191 -0.624527 -0.572995 -0.548961 -0.540946 -0.537583 -0.502596 -0.465260 -0.454249 -0.444316 -0.436279 -0.419824 -0.412189 -0.403869 -0.394131 -0.378432 -0.376694 -0.368045 -0.356703 -0.350111 -0.346261 -0.340016 -0.336444 -0.333329 -0.331553 -0.319811 -0.308235 -0.295476 -0.285995 -0.275443 -0.272408 -0.265077 -0.262883 -0.250455 -0.219019 -0.209951 -0.201844 -0.039807 -0.014328 -0.005448 0.052917 0.088745 0.092860 0.104053 0.107376 0.110297 0.114283 0.120936 0.125721 0.132913 0.140483 0.143589 0.147948 0.152370 0.155461 0.161999 0.164625 0.173447 0.177059 0.178631 0.181969 0.185554 0.189860 0.199435 0.202539 0.206597 0.211637 0.214001 0.221481 0.234302 0.244096 0.244267 0.260607 0.265801 0.273083 0.281332 0.288208 0.295305 0.301397 0.305899 0.311763 0.315411 0.325509 0.339814 0.340828 0.348668 0.353470 0.359166 0.370485 0.379607 0.385890 0.391857 0.397713 0.404055 0.410937 0.422506 0.426085 0.433782 0.444173 0.453873 0.456895 0.461758 0.474761 0.486879 0.491459 0.500252 0.513563 0.517443 0.541652 0.551706 0.566983 0.574097 0.588239 0.611733 0.631103 0.634047 0.660835 0.680244 0.703618 0.717712 0.743633 0.760690 0.801181 0.831738 0.845257 0.868965 0.888010 0.897134 0.919976 0.927224 0.938079 0.959841 0.978246 0.989546 1.007478 1.014595 1.020879 1.047750 1.052149 1.087955 1.117189 1.125831 1.133336 1.143516 1.145747 1.154897 1.167130 1.190182 1.203431 1.207433 1.243226 1.266109 1.290763 1.325296 1.335297 1.377422 1.400398 1.514084 1.527319 1.675964 1.780665 22.380080 22.407788 22.458848 22.530807 22.568123 22.592233 22.620955 22.633430 22.656196 22.662423 22.668383 22.674187 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13240 0.85927 0.94925 0.90431 1.00578 1.20924 1.20186 0.18344 0.41563 0.41194 1.13253 0.85916 0.97580 0.85456 1.27691 1.04397 1.05749 0.43633 0.26992 0.33852 1.17430 0.81408 0.72406 0.60133 0.87082 0.87972 0.88271 0.04126 0.05006 0.06505 1.17431 0.81405 0.72193 0.62796 0.86225 0.87306 0.89347 0.04715 0.04725 0.15635 1.17428 0.81425 0.72146 0.63936 0.88978 0.90169 0.86844 0.11938 0.17175 0.12878 1.17430 0.81426 0.72245 0.63192 0.88200 0.85503 0.91664 0.14448 0.06660 0.21639 1.17429 0.81424 0.72297 0.64324 0.93518 0.84107 0.88137 0.19461 0.08265 0.12520 1.17444 0.81410 0.74714 0.63773 0.80865 0.88049 0.88598 0.04607 0.13803 0.17039 1.17426 0.81423 0.72282 0.66490 0.85612 0.92370 0.89666 0.10039 0.18800 0.11956 1.17428 0.81426 0.72518 0.64281 0.89600 0.88523 0.88801 0.15813 0.13028 0.12073 1.17445 0.81413 0.75173 0.51604 0.83096 0.89228 0.86034 0.18517 -0.02420 0.19106 1.17426 0.81423 0.72339 0.65365 0.89186 0.90859 0.87439 0.12096 0.18515 0.10844 1.17468 0.81387 0.80742 0.26577 0.80769 0.82586 0.78797 0.04534 0.10123 0.12185 1.17446 0.81418 0.75153 0.52776 0.81074 0.92792 0.83939 0.15800 0.09646 0.10677 1.17446 0.81421 0.75124 0.51058 0.89463 0.85351 0.83098 0.14141 0.09763 0.11878 1.17446 0.81421 0.75094 0.51481 0.85905 0.86736 0.85245 0.05400 0.13731 0.17156 0.50998 0.28555 0.51027 0.25093 0.51522 0.28728 0.51119 0.26630 0.51387 0.28477 0.51497 0.27771 0.51287 0.26273 0.51379 0.28152 0.51320 0.26554 0.51186 0.25383 0.51078 0.27518 0.50732 0.24528 0.51237 0.27624 0.50989 0.27796 0.51533 0.28400 0.50941 0.24949 0.51217 0.28097 0.51587 0.28165 0.51568 0.28358 0.51597 0.28199 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273111 -0.245175 -0.103389 -0.217782 -0.429175 -0.424089 -0.414828 -0.303011 -0.460640 -0.434919 -0.191969 -0.454903 0.248314 -0.207212 -0.187436 -0.196155 0.204464 0.238806 0.197497 0.222512 0.201361 0.207322 0.224398 0.204689 0.221256 0.234313 0.214048 0.247397 0.211391 0.212145 0.200673 0.241101 0.206856 0.202481 0.200736 0.202035 0.00000 -7.30476746e-01 -5.32813038e-01 4.36748603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8567 -1.3543 1.1101 2.5522 -92.8281 -99.1125 -93.9265 -4.3327 2.1829 2.6001 2.4609 -3.8235 1.3626 -4.3327 2.1829 2.6001 3.6799 -37.7819 -6.6856 -23.1887 -2.8386 6.1419 8.9732 -5.1354 -1.4510 11.4187 -4370.3255 -1128.0739 -527.7867 -61.8631 -115.5417 -157.3176 -3.3909 -79.9184 -27.2805 -927.6295 -825.1213 -262.6023 6.0891 -14.4633 -45.7640 0 -694.9859774 3.672E-9 1.346E-5 1.8296251,-2.8426559,1.0130308,-3.221261,1.6228985,1.9330941 C01 [X(C14H20O2)] -0.7304767 -0.532813 0.4367486 @ -0.000047794 -0.000009161 0.000002486 -0.000006866 -0.000038498 0.000007703 0.000008920 0.000024565 -0.000004917 -0.000015138 0.000016635 -0.000018421 -0.000016540 -0.000008021 0.000001998 0.000015267 0.000011532 0.000008894 0.000003932 0.000000045 -0.000019278 -0.000008163 -0.000006897 -0.000012739 0.000022706 0.000008471 0.000005939 0.000004645 0.000001571 -0.000004541 0.000001434 -0.000004585 -0.000011472 -0.000025818 -0.000016523 -0.000002617 0.000071746 0.000041281 0.000005306 -0.000011039 0.000001880 0.000016623 -0.000025550 -0.000018922 0.000000527 0.000025814 0.000007127 -0.000007024 -0.000007829 -0.000011644 0.000002373 -0.000000049 -0.000002479 -0.000010674 0.000007329 0.000004510 -0.000002669 0.000004839 0.000006234 -0.000000482 0.000000021 0.000003945 0.000005685 -0.000003596 0.000001670 0.000001187 0.000007098 0.000003622 0.000009000 0.000002828 -0.000000522 0.000002323 0.000003630 -0.000003249 -0.000002137 -0.000003957 -0.000003159 -0.000000105 -0.000002108 0.000001379 -0.000011563 0.000002399 -0.000006044 -0.000007616 -0.000001673 0.000009151 0.000010341 -0.000002446 0.000001727 0.000003902 -0.000004145 -0.000008006 0.000010529 0.000002126 -0.000004141 0.000008623 0.000005088 0.000003383 0.000005252 -0.000000416 0.000000773 0.000008508 0.000002771 -0.000006359 -0.000002949 -0.000009466 -0.000001290 0.000002005 200.14859999999993 AuxInfo=1/0/N:10,16,14,6,15,12,11,5,9,7,8,3,4,13,2,1/CRV:2.3,3.3,5.3,7.3,14.3,15.1/rA:36OO1CCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4;s1s3;s4;s6;s3;s7;s1s2s4;s10s11;s9;s12s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000116165 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:10,16,14,6,15,12,11,5,9,7,8,3,4,13,2,1/CRV:2.3,3.3,5.3,7.3,14.3,15.1/rA:36OO1CCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4;s1s3;s4;s6;s3;s7;s1s2s4;s10s11;s9;s12s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14459.inp" -scrdir="/scratch/" chk=000116165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116165 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000380 0.000107 0.083697 0.028837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.754315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.0669161529 200 464 200 60 60 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 36 36 36 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 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,6,15,12,11,5,9,7,8,3,4,13,2,1/CRV:2.3,3.3,5.3,7.3,14.3,15.1/rA:36OO1CCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4;s1s3;s4;s6;s3;s7;s1s2s4;s10s11;s9;s12s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322537 0.000000 2.450892 4.237039 0.000000 2.426703 2.486851 4.860084 0.000000 2.978343 5.041104 1.550292 5.160014 0.000000 4.317169 6.476763 2.551778 6.410877 1.546212 0.000000 2.781960 3.731959 4.861445 1.552621 5.025387 5.985683 0.000000 1.492400 2.742839 1.536541 3.811454 2.566952 3.925058 4.244548 0.000000 3.742711 2.893458 6.146918 1.550647 6.628021 7.884157 2.555812 4.963741 0.000000 4.498781 6.743571 3.039302 6.365731 2.549663 1.548019 5.616606 4.386953 7.758659 0.000000 2.973775 4.807313 1.523312 5.094088 2.537449 2.878319 4.719735 2.534153 6.270123 2.534750 0.000000 3.279379 4.083467 4.999913 2.564205 5.508113 6.302015 1.546160 4.500623 3.037373 5.650558 4.438435 0.000000 1.396661 1.253458 3.740743 1.534692 4.331775 5.708041 2.583605 2.454832 2.533863 5.852505 4.188471 3.140083 0.000000 3.897752 5.949273 2.541658 5.785227 2.877052 2.541751 5.077068 3.737716 7.020499 1.519068 1.358370 4.771362 5.155264 0.000000 4.296281 3.593514 6.473383 2.550427 7.159234 8.266179 2.875146 5.428355 1.519241 7.889780 6.255447 2.532959 3.277475 6.941220 0.000000 4.118566 4.070070 6.007974 2.895921 6.716980 7.631024 2.539998 5.236472 2.540676 7.039998 5.501956 1.518171 3.499735 6.021070 1.359495 0.000000 3.381758 4.797681 1.115132 5.804055 2.174120 2.886282 5.926211 2.113811 7.014735 3.584332 2.148295 5.998678 4.543624 3.134120 7.327633 6.903293 0.000000 2.838739 2.961270 5.199187 1.111169 5.220417 6.517012 2.174320 4.171884 2.176414 6.653343 5.663125 3.510186 2.111457 6.303594 3.471340 3.934038 6.130034 0.000000 3.456915 5.220261 2.189747 5.579120 1.107797 2.194492 5.686110 2.864550 7.033710 3.514233 3.484004 6.328849 4.670101 3.940140 7.735191 7.453458 2.437547 5.473209 0.000000 2.548900 4.751762 2.174404 4.392324 1.106782 2.181887 4.150309 2.733443 5.916857 2.776488 2.896426 4.828490 3.841171 3.117406 6.519811 6.103535 3.075281 4.370602 1.782997 0.000000 4.951934 6.945961 2.777512 7.205882 2.179259 1.108683 6.881288 4.246395 8.633148 2.180435 3.134834 7.084063 6.330677 2.920613 8.970940 8.336396 2.669458 7.358750 2.544136 3.093997 0.000000 4.996375 7.174699 3.513993 6.908840 2.191565 1.106586 6.451901 4.747115 8.432544 2.190501 3.937623 6.945781 6.348213 3.484754 8.926673 8.332009 3.847939 6.860840 2.503046 2.549262 1.779978 0.000000 2.493054 4.076206 4.236105 2.196029 4.150755 5.018289 1.103195 3.893436 3.516026 4.684093 4.151505 2.186186 2.827595 4.357891 3.933787 3.481185 5.341093 2.503400 4.849943 3.202573 5.973361 5.409472 0.000000 3.823437 4.588015 5.898942 2.159792 5.911117 6.800451 1.107620 5.306044 2.761452 6.385222 5.745806 2.178866 3.506647 5.969746 3.104385 2.902214 6.979153 2.461840 6.538856 4.948154 7.759218 7.148690 1.787400 0.000000 2.116232 2.830386 2.200153 4.160638 2.818375 4.290006 4.851683 1.106403 5.291563 5.059866 3.502650 5.343410 2.788533 4.642268 5.992008 6.004991 2.465947 4.276638 2.672701 3.033228 4.547440 4.960785 4.496281 5.839118 0.000000 2.118920 2.551347 2.205949 4.097018 3.538636 4.749128 4.614926 1.105682 4.969781 5.046019 2.783258 4.571654 2.637802 4.117854 5.222518 5.046372 2.480541 4.651858 3.863948 3.772934 4.930508 5.667610 4.480820 5.703897 1.793634 0.000000 4.582844 3.858153 7.021671 2.185034 7.331347 8.562697 2.959285 5.884680 1.109670 8.433903 7.168829 3.654495 3.446990 7.816198 2.162469 3.186445 7.932232 2.378935 7.702961 6.517269 9.383880 9.007349 3.912436 2.738565 6.139519 5.994974 0.000000 3.978653 2.463162 6.321751 2.180974 6.905881 8.267993 3.493607 4.968916 1.106331 8.294879 6.611628 3.930294 2.603211 7.520797 2.158612 3.319464 7.066728 2.616393 7.182952 6.306350 8.928763 8.849719 4.341111 3.813666 5.135205 4.857161 1.775510 0.000000 5.581119 7.794701 3.948435 7.442143 3.501194 2.192782 6.625413 5.377897 8.809430 1.108525 3.327529 6.553139 6.931120 2.161487 8.860804 7.934651 4.291975 7.748002 4.354854 3.834505 2.436056 2.607069 5.703989 7.355309 6.040918 5.962426 9.484752 9.361724 0.000000 4.537985 6.846702 3.647144 6.061888 2.943977 2.192356 5.138079 4.773157 7.469361 1.111103 3.168778 5.297111 5.815018 2.156192 7.632898 6.771293 4.393132 6.281047 3.902662 2.743801 3.086078 2.442613 4.143197 5.761612 5.438756 5.513348 8.026404 8.117357 1.769401 0.000000 3.170017 4.572963 2.244327 5.077127 3.528875 3.971243 4.776692 2.737730 6.034325 3.528356 1.100313 4.200020 4.118449 2.129334 5.812371 5.028514 2.680739 5.815530 4.393207 3.817717 4.135321 5.037205 4.447062 5.831535 3.791287 2.545880 7.011317 6.323222 4.217698 4.104276 0.000000 2.790240 3.855043 4.123218 2.960981 4.821980 5.569536 2.186075 3.758851 3.644099 4.905911 3.425392 1.110067 2.976520 3.856411 3.177664 2.166216 5.067088 3.926963 5.697895 4.319334 6.249423 6.332459 2.432959 3.082645 4.722758 3.752344 4.448165 4.340567 5.791503 4.737086 3.102335 0.000000 4.158506 5.182203 5.606763 3.508126 5.985151 6.551396 2.183506 5.348543 3.947377 5.681824 4.844388 1.108285 4.193205 4.879859 3.324449 2.160585 6.625528 4.328002 6.892789 5.272553 7.374692 7.134321 2.591957 2.434741 6.237065 5.474192 4.375018 4.919976 6.474802 5.198626 4.665258 1.767626 0.000000 4.623004 6.548121 3.531510 6.254461 3.967819 3.536281 5.378894 4.585275 7.357316 2.246159 2.125383 4.794586 5.751103 1.099321 7.059916 5.987543 4.071541 6.885623 5.038184 4.112244 3.849840 4.397800 4.772845 6.205543 5.569888 4.796299 8.145533 7.929610 2.511348 2.667483 2.441270 3.891252 4.712828 0.000000 5.257144 4.203692 7.385728 3.539028 8.162495 9.288315 3.966048 6.275191 2.238052 8.907590 7.154065 3.525431 4.149729 7.887737 1.098782 2.128791 8.172575 4.377890 8.710666 7.567638 9.949732 9.980296 5.031558 4.100382 6.798432 5.938141 2.665197 2.504324 9.860751 8.686735 6.607740 4.114763 4.213922 7.954453 0.000000 4.987263 4.912257 6.631201 3.987190 7.449476 8.247786 3.534137 5.963806 3.529998 7.514651 5.927620 2.245994 4.456397 6.378584 2.127288 1.099148 7.467223 5.032945 8.250226 6.911088 8.894887 9.004625 4.393517 3.833452 6.808319 5.643806 4.121248 4.203456 8.318514 7.288650 5.315425 2.680226 2.513405 6.167810 2.442772 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,6,15,12,11,5,9,7,8,3,4,13,2,1/CRV:2.3,3.3,5.3,7.3,14.3,15.1/rA:36OO1CCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4;s1s3;s4;s6;s3;s7;s1s2s4;s10s11;s9;s12s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9880438 0.2904911 0.2575433 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= 9316 NPrTT= 46756 LenC2= 8581 LenP2D= 28173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.95D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.627432548331 -694.629741263370 -0.002308715039 -694.858211404385 -0.228470141015 -693.862300109409 0.995911294976 -694.879276922972 -1.016976813563 -694.984212645966 -0.104935722994 -694.985570834572 -0.001358188606 -694.985888017334 -0.000317182762 -694.985908611753 -0.000020594419 -694.985912038309 -0.000003426557 -694.985889688040 0.000022350269 -694.985890118946 -0.000000430906 -694.985889933486 0.000000185461 -694.985890190960 -0.000000257475 -694.985890205645 -0.000000014685 -694.985890206249 -0.000000000604 -694.985890206320 -0.000000000071 -694.985890206300 0.000000000020 -694.985890206 18 6.913509866508e+02 -3.852533798357e+03 1.349130005347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085764. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.74D+02 4.96D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.68D+01 1.84D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 8.49D-02 3.11D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 2.31D-05 4.32D-04. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.93D-09 3.74D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.51D-13 3.28D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 1.44D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.158 15.103 147.159 7.212 0.017 122.271 254.860 50.474 267.849 13.483 14.657 213.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2385.400S 2017-08-29T01:18:19.000+02:00 -18.79906 -18.75272 -10.01942 -9.95173 -9.91743 -9.91279 -9.89661 -9.89629 -9.89543 -9.89387 -9.89300 -9.89233 -9.89112 -9.89039 -9.89010 -9.88966 -1.00081 -0.92232 -0.76221 -0.75507 -0.70215 -0.67820 -0.66708 -0.66519 -0.62453 -0.57299 -0.54896 -0.54095 -0.53758 -0.50260 -0.46526 -0.45425 -0.44427 -0.43628 -0.41981 -0.41218 -0.40387 -0.39413 -0.37843 -0.37669 -0.36805 -0.35670 -0.35011 -0.34626 -0.34002 -0.33644 -0.33333 -0.33156 -0.31981 -0.30823 -0.29548 -0.28599 -0.27544 -0.27241 -0.26508 -0.26288 -0.25045 -0.21901 -0.20997 -0.20184 -0.03981 -0.01435 -0.00544 0.05292 0.08875 0.09286 0.10406 0.10740 0.11030 0.11428 0.12094 0.12573 0.13291 0.14049 0.14360 0.14795 0.15238 0.15546 0.16200 0.16463 0.17345 0.17706 0.17863 0.18197 0.18556 0.18987 0.19943 0.20253 0.20660 0.21164 0.21401 0.22148 0.23431 0.24410 0.24427 0.26061 0.26578 0.27309 0.28133 0.28821 0.29530 0.30138 0.30591 0.31175 0.31542 0.32552 0.33979 0.34083 0.34865 0.35346 0.35915 0.37050 0.37961 0.38588 0.39185 0.39771 0.40406 0.41098 0.42251 0.42609 0.43382 0.44418 0.45388 0.45688 0.46175 0.47477 0.48688 0.49144 0.50029 0.51358 0.51744 0.54164 0.55172 0.56701 0.57410 0.58823 0.61167 0.63110 0.63411 0.66085 0.68023 0.70361 0.71767 0.74364 0.76072 0.80117 0.83174 0.84530 0.86896 0.88800 0.89713 0.91998 0.92721 0.93810 0.95986 0.97825 0.98956 1.00748 1.01459 1.02088 1.04774 1.05213 1.08795 1.11719 1.12586 1.13333 1.14353 1.14574 1.15489 1.16713 1.19017 1.20342 1.20743 1.24322 1.26611 1.29076 1.32530 1.33531 1.37742 1.40042 1.51409 1.52732 1.67598 1.78066 22.38009 22.40778 22.45886 22.53081 22.56813 22.59224 22.62097 22.63343 22.65620 22.66243 22.66840 22.67419 22.72681 22.73093 41.51928 41.56850 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273083 -0.245223 -0.103207 -0.217225 -0.429275 -0.423825 -0.415017 -0.303213 -0.460926 -0.435140 -0.192290 -0.455166 0.248175 -0.207001 -0.187207 -0.195985 0.204446 0.238740 0.197478 0.222524 0.201321 0.207301 0.224457 0.204715 0.221285 0.234354 0.214039 0.247397 0.211415 0.212187 0.200753 0.241199 0.206864 0.202467 0.200675 0.201990 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 O O C C C C C C C C C C C C C C -0.273083 -0.245223 0.101238 0.021515 -0.009273 -0.015202 0.014155 0.152426 0.000510 -0.011538 0.008462 -0.007102 0.248175 -0.004534 0.013469 0.006004 0.00000 7.50943690e-01 4.45056848e-01 4.97048884e-01 1.69158283e+02 1.51031262e+01 1.47159136e+02 7.21240806e+00 1.67697831e-02 1.22270877e+02 -38.0423 -6.2792 -3.3377 0.0008 0.0009 0.0009 13.1783 28.2798 43.1507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.6674 27.3928 43.0706 50.3898 85.9378 98.8977 152.0155 178.4348 203.3383 258.8383 285.9950 302.6934 309.9805 349.5243 385.7209 413.9412 454.1271 466.4806 502.8700 531.1263 545.3948 601.5680 652.9734 674.0832 707.1630 721.0497 780.9969 783.8362 811.2922 844.8112 857.2837 869.9520 884.3519 896.3465 909.3756 921.8914 951.9630 960.2400 970.2985 973.4406 977.7421 981.2227 1042.1631 1050.5230 1067.6394 1081.6962 1089.9607 1102.7018 1107.3339 1125.4315 1137.1815 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