Gaussian 09 GINC-KIMIK2029 CBGUSER 000033847 EM64L-G09RevD.01 2-May-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 260.20869999999985 0 1 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23217.inp" -scrdir="/scratch/" chk=000033847.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 000033847 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 5 6 9 10 11 12 12 17 13 20 7 22 23 8 24 25 8 26 27 28 29 10 30 31 32 33 13 34 35 14 15 16 36 19 37 18 38 18 39 40 21 41 21 42 43 1.4627 1.4626 1.4555 1.4573 1.4574 1.3949 1.3624 1.3519 1.346 1.3519 1.5217 1.0976 1.0946 1.5215 1.0942 1.0976 1.5257 1.0947 1.0964 1.0964 1.0946 1.5216 1.099 1.0954 1.0969 1.0963 1.5056 1.0983 1.0985 1.3958 1.3793 1.3904 1.0826 1.3904 1.0842 1.3905 1.0859 1.3856 1.085 1.0839 1.3905 1.0859 1.3855 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 5 6 10 10 11 12 13 1 1 1 7 7 22 1 1 1 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 10 10 30 2 2 2 9 9 32 2 2 2 13 13 34 2 2 3 4 4 11 12 12 16 13 13 19 14 14 18 3 3 18 16 16 17 15 15 21 4 4 21 19 19 20 1 1 1 2 2 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 11 12 12 17 20 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 3 14 14 11 15 15 16 36 36 19 37 37 18 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 43 43 105.0487 112.44 112.4374 118.105 120.9532 120.9388 117.1811 115.8785 102.961 111.7687 112.1865 109.6939 111.584 108.5813 102.9183 113.0956 111.9825 110.0852 109.7492 108.8687 105.1652 111.5051 110.8241 111.7287 109.7644 107.8696 105.155 110.8595 111.5188 109.7268 111.7329 107.864 111.2229 110.8734 108.6705 109.5425 110.5872 105.8073 110.3304 112.4874 107.7567 112.7347 109.4937 103.6934 111.872 110.7081 110.6172 109.5475 109.5713 104.2503 119.5392 118.0207 122.4401 116.1426 125.0085 118.8489 118.7008 124.9716 116.3269 117.4294 122.309 120.2615 119.7356 120.2056 120.0588 124.0334 115.1592 120.8075 117.9091 121.0089 121.082 119.7367 120.1351 120.1283 124.0352 115.17 120.7948 117.9118 121.0036 121.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 17 17 12 12 20 20 13 13 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 2 2 34 34 35 35 2 2 3 3 4 4 11 11 12 12 36 36 13 13 37 37 14 14 38 38 3 3 39 39 15 15 41 41 4 4 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 13 13 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 10 30 31 10 30 31 9 32 33 9 32 33 13 34 35 13 34 35 3 14 3 14 2 14 18 39 11 15 21 42 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 2 32 33 2 32 33 2 32 33 4 15 4 15 4 15 16 36 16 36 19 37 19 37 18 38 18 38 21 41 21 41 17 40 17 40 16 40 16 40 20 43 20 43 19 43 19 43 42.1434 -75.5193 162.2445 164.7346 47.0719 -75.1643 -42.2703 -161.011 75.5336 -164.8632 76.3961 -47.0593 178.1277 -59.7227 56.1635 -63.5485 58.6011 174.4873 -99.0246 134.1461 20.4688 81.6098 -45.2195 -158.8968 -97.9045 139.6026 24.5539 81.4612 -41.0317 -156.0804 179.343 -0.6555 -0.0046 179.9969 179.9979 -0.0036 -0.0058 179.9737 -179.9948 -0.0059 -0.0087 -179.974 -24.8876 -146.157 93.6627 94.2283 -27.0412 -147.2215 -145.4027 93.3279 -26.8524 25.2218 -93.2962 146.4975 146.0444 27.5264 -92.6798 -94.1446 147.3374 27.1311 -0.2055 119.0712 -121.3411 120.9176 -119.8056 -0.218 -119.4655 -0.1888 119.3988 178.7876 -54.521 60.352 55.8701 -177.4386 -62.5656 -60.3679 66.3235 -178.8036 -90.0067 90.0037 33.1457 -146.844 146.9402 -33.0495 -179.9913 0.3199 0.0102 -179.6786 0.0116 -179.8666 -179.9997 0.122 -0.0076 -179.9327 179.7079 -0.2172 -0.0031 -179.9845 179.8778 -0.1036 -0.001 -179.9674 179.9242 -0.0423 0.0081 179.9745 -179.9703 -0.0038 -0.0098 -179.9977 179.9715 -0.0163 0.0164 -179.9957 179.9799 -0.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 251 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12669 LenP2D= 39893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.29D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00385 0.00464 0.00598 0.00766 0.00939 0.00962 0.01159 0.01703 0.02024 0.02075 0.02134 0.02164 0.02200 0.02216 0.02220 0.02229 0.02248 0.02266 0.02274 0.02303 0.02361 0.02426 0.02473 0.02518 0.02604 0.02786 0.03504 0.04445 0.04577 0.04790 0.05018 0.05178 0.05574 0.05624 0.05688 0.06001 0.06099 0.06245 0.06252 0.06685 0.07084 0.07229 0.08248 0.08392 0.09266 0.09314 0.09454 0.09643 0.09852 0.11508 0.12823 0.12903 0.13464 0.14863 0.15413 0.15821 0.15980 0.15992 0.16006 0.16010 0.16055 0.16333 0.18272 0.20025 0.20688 0.21159 0.21994 0.22148 0.22285 0.22587 0.22786 0.22868 0.24213 0.24894 0.25343 0.28165 0.28333 0.28396 0.30074 0.30456 0.32173 0.33651 0.33812 0.33837 0.33945 0.34035 0.34082 0.34087 0.34142 0.34252 0.34280 0.34292 0.34321 0.34434 0.34546 0.34687 0.35040 0.35277 0.35306 0.35393 0.35414 0.35499 0.35530 0.35649 0.35741 0.36412 0.38018 0.39494 0.42803 0.43079 0.44085 0.44880 0.45195 0.45264 0.47045 0.47576 0.48473 0.49819 0.52260 0.53267 0.53929 0.61664 RFO step: Lambda=-1.17661278D-07. 1 2 3 0.00141999 0.00000185 0.00000000 0.00000055 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.80955 2.81479 2.78473 2.78442 2.80192 2.62996 2.60564 2.57197 2.59263 2.58264 2.92148 2.11855 2.08777 2.94012 2.08584 2.11768 2.96075 2.08600 2.08505 2.08464 2.08623 2.92864 2.12094 2.09050 2.08904 2.08739 2.87893 2.08077 2.08706 2.71433 2.68163 2.65353 2.06502 2.66630 2.06845 2.68088 2.07097 2.66500 2.07326 2.06612 2.67487 2.07013 2.66950 2.07201 2.06889 1.83062 1.99540 2.01301 2.04503 2.13109 2.10652 2.06971 2.05676 1.80026 1.94803 1.93074 1.92365 1.97813 1.88358 1.82096 1.93712 1.93645 1.96626 1.92600 1.87791 1.81952 1.95253 1.91768 1.96608 1.92272 1.88509 1.83270 1.93832 1.93310 1.92944 1.95476 1.87656 1.94642 1.95619 1.88966 1.90039 1.90143 1.86741 1.96639 1.93256 1.87321 1.90036 1.92188 1.86682 1.95925 1.87774 1.89422 1.92426 1.88885 1.91936 2.03980 2.13043 2.11296 2.03122 2.13620 2.11556 2.07395 2.11530 2.09390 2.07722 2.07411 2.13182 2.09793 2.08459 2.10064 2.16499 2.01187 2.10631 2.04672 2.12721 2.10926 2.07644 2.10309 2.10366 2.15339 2.02134 2.10845 2.06629 2.11796 2.09893 0.76255 -1.30237 2.88323 2.98454 0.91962 -1.17797 -0.67126 -2.79348 1.40269 -2.88244 1.27853 -0.80849 2.97920 -1.16817 0.88749 -1.17928 0.95653 3.01219 -1.67265 2.47757 0.44582 1.50428 -0.62868 -2.66043 -1.36778 2.79534 0.71918 1.73899 -0.38107 -2.45723 3.04514 -0.09724 -0.05988 3.08092 3.13178 -0.00903 0.01596 -3.13222 -3.12589 -0.00626 -0.00341 3.14158 -0.54177 -2.67125 1.51830 1.54010 -0.58938 -2.68302 -2.63008 1.52363 -0.57001 0.31211 -1.77378 2.42549 2.41494 0.32905 -1.75486 -1.76894 2.42836 0.34445 0.13940 2.23120 -1.95969 2.25992 -1.93146 0.16082 -1.91722 0.17459 2.26688 -3.03431 -0.88330 1.15831 1.08130 -3.05087 -1.00926 -0.94956 1.20145 -3.04012 1.68324 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0.00003 0.00002 0.00005 -0.00009 0.00011 -0.00006 -0.00002 -0.00010 -0.00004 0.00007 -0.00006 0.00014 0.00000 0.00008 -0.00002 -0.00003 0.00005 0.00013 -0.00022 0.00038 0.00015 -0.00012 -0.00011 -0.00019 -0.00013 -0.00006 0.00011 -0.00005 0.00006 -0.00002 -0.00004 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00000 -0.00005 -0.00001 -0.00010 0.00011 -0.00005 -0.00007 0.00012 0.00005 0.00010 0.00002 0.00035 0.00041 0.00033 0.00064 0.00065 0.00065 0.00024 0.00026 0.00025 -0.00095 -0.00113 -0.00111 -0.00050 -0.00068 -0.00066 0.00191 0.00181 0.00210 -0.00005 -0.00015 0.00014 -0.00171 -0.00191 -0.00179 0.00022 0.00001 0.00014 0.00014 0.00063 -0.00188 -0.00139 0.00038 -0.00011 0.00023 -0.00019 0.00018 0.00019 -0.00002 0.00012 -0.00066 -0.00065 -0.00066 -0.00063 -0.00063 -0.00064 -0.00063 -0.00063 -0.00063 -0.00109 -0.00125 -0.00120 -0.00107 -0.00124 -0.00118 -0.00115 -0.00131 -0.00126 0.00107 0.00120 0.00121 0.00108 0.00121 0.00122 0.00114 0.00127 0.00128 -0.00118 -0.00113 -0.00129 -0.00102 -0.00096 -0.00113 -0.00107 -0.00101 -0.00117 0.00116 0.00114 0.00153 0.00152 0.00119 0.00118 -0.00049 -0.00041 0.00003 0.00010 -0.00028 -0.00033 -0.00026 -0.00031 -0.00005 0.00009 -0.00013 0.00001 0.00019 0.00027 0.00024 0.00032 0.00016 0.00014 0.00001 0.00000 -0.00025 -0.00024 0.00019 0.00020 -0.00003 0.00012 -0.00011 0.00004 -0.00006 -0.00020 -0.00021 -0.00035 2.80948 2.81471 2.78459 2.78424 2.80173 2.63008 2.60564 2.57197 2.59251 2.58273 2.92141 2.11855 2.08778 2.94020 2.08587 2.11766 2.96075 2.08600 2.08505 2.08464 2.08623 2.92870 2.12091 2.09054 2.08898 2.08741 2.87898 2.08080 2.08710 2.71433 2.68169 2.65355 2.06501 2.66623 2.06847 2.68087 2.07098 2.66501 2.07325 2.06612 2.67496 2.07015 2.66944 2.07201 2.06888 1.83083 1.99556 2.01303 2.04493 2.13112 2.10665 2.06975 2.05681 1.80011 1.94812 1.93078 1.92363 1.97816 1.88358 1.82100 1.93713 1.93649 1.96622 1.92597 1.87788 1.81949 1.95255 1.91762 1.96609 1.92275 1.88512 1.83271 1.93838 1.93301 1.92955 1.95470 1.87654 1.94633 1.95614 1.88972 1.90033 1.90157 1.86741 1.96647 1.93254 1.87318 1.90041 1.92202 1.86660 1.95963 1.87789 1.89410 1.92415 1.88866 1.91923 2.03974 2.13054 2.11291 2.03128 2.13618 2.11552 2.07398 2.11534 2.09383 2.07721 2.07412 2.13182 2.09793 2.08460 2.10062 2.16499 2.01187 2.10631 2.04670 2.12719 2.10930 2.07649 2.10309 2.10361 2.15338 2.02124 2.10856 2.06624 2.11790 2.09905 0.76260 -1.30227 2.88325 2.98490 0.92003 -1.17764 -0.67063 -2.79283 1.40334 -2.88220 1.27878 -0.80824 2.97825 -1.16930 0.88637 -1.17978 0.95586 3.01153 -1.67075 2.47937 0.44792 1.50423 -0.62883 -2.66028 -1.36949 2.79342 0.71739 1.73921 -0.38106 -2.45709 3.04528 -0.09661 -0.06177 3.07953 3.13216 -0.00914 0.01619 -3.13241 -3.12571 -0.00607 -0.00343 -3.14149 -0.54243 -2.67191 1.51764 1.53947 -0.59001 -2.68365 -2.63071 1.52300 -0.57064 0.31102 -1.77503 2.42430 2.41387 0.32781 -1.75605 -1.77008 2.42705 0.34319 0.14047 2.23241 -1.95849 2.26100 -1.93025 0.16204 -1.91607 0.17586 2.26816 -3.03549 -0.88443 1.15703 1.08028 -3.05184 -1.01038 -0.95062 1.20044 -3.04129 1.68440 -1.43552 -2.50520 0.65807 -0.40565 2.75761 3.13816 -0.01221 -0.00374 3.12907 0.01096 -3.12278 3.12955 -0.00418 0.01027 -3.13931 -3.12265 0.01095 -0.00627 3.13358 3.12719 -0.01614 -0.00405 3.13753 -3.13758 0.00400 -0.00962 3.13199 3.13934 -0.00223 -0.00252 3.13856 3.14082 -0.00129 0.00771 -3.13337 -3.13759 0.00452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.006169 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.882479e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 5 6 9 10 11 12 12 17 13 20 7 22 23 8 24 25 8 26 27 28 29 10 30 31 32 33 13 34 35 14 15 16 36 19 37 18 38 18 39 40 21 41 21 42 43 1.4867 1.4895 1.4736 1.4735 1.4827 1.3917 1.3788 1.361 1.372 1.3667 1.546 1.1211 1.1048 1.5558 1.1038 1.1206 1.5668 1.1039 1.1034 1.1031 1.104 1.5498 1.1224 1.1062 1.1055 1.1046 1.5235 1.1011 1.1044 1.4364 1.4191 1.4042 1.0928 1.4109 1.0946 1.4187 1.0959 1.4103 1.0971 1.0933 1.4155 1.0955 1.4126 1.0965 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 5 6 10 10 11 12 13 1 1 1 7 7 22 1 1 1 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 10 10 30 2 2 2 9 9 32 2 2 2 13 13 34 2 2 3 4 4 11 12 12 16 13 13 19 14 14 18 3 3 18 16 16 17 15 15 21 4 4 21 19 19 20 1 1 1 2 2 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 11 12 12 17 20 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 3 14 14 11 15 15 16 36 36 19 37 37 18 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 43 43 104.8866 114.328 115.3368 117.1714 122.1024 120.6949 118.5858 117.8437 103.1471 111.6139 110.6235 110.2171 113.3386 107.9214 104.3334 110.989 110.9502 112.6584 110.3514 107.5963 104.2507 111.8719 109.8753 112.6483 110.1635 108.0077 105.0058 111.0577 110.7587 110.549 111.9996 107.519 111.5218 112.0812 108.2693 108.8842 108.9437 106.9946 112.6659 110.7276 107.327 108.8827 110.1158 106.961 112.2567 107.5865 108.5308 110.2519 108.2231 109.971 116.8719 122.0644 121.0637 116.3801 122.3953 121.2124 118.8286 121.1977 119.9717 119.0161 118.8377 122.1445 120.2023 119.4383 120.3577 124.0446 115.2718 120.6825 117.2682 121.8801 120.8517 118.9712 120.4981 120.5306 123.3804 115.8143 120.805 118.3899 121.3504 120.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 17 17 12 12 20 20 13 13 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 2 2 34 34 35 35 2 2 3 3 4 4 11 11 12 12 36 36 13 13 37 37 14 14 38 38 3 3 39 39 15 15 41 41 4 4 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 13 13 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 10 30 31 10 30 31 9 32 33 9 32 33 13 34 35 13 34 35 3 14 3 14 2 14 18 39 11 15 21 42 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 2 32 33 2 32 33 2 32 33 4 15 4 15 4 15 16 36 16 36 19 37 19 37 18 38 18 38 21 41 21 41 17 40 17 40 16 40 16 40 20 43 20 43 19 43 19 43.691 -74.6204 165.197 171.0016 52.6902 -67.4924 -38.4606 -160.0547 80.368 -165.1517 73.2542 -46.3231 170.6957 -66.9312 50.8492 -67.5677 54.8054 172.5857 -95.836 141.9541 25.5438 86.1891 -36.0208 -152.4312 -78.3681 160.1609 41.2058 99.637 -21.834 -140.7891 174.4737 -5.5717 -3.4311 176.5235 179.4379 -0.5172 0.9146 -179.4629 -179.1003 -0.3589 -0.1954 -180.0007 -31.0413 -153.0515 86.992 88.2412 -33.769 -153.7254 -150.6925 87.2973 -32.6591 17.8825 -101.6299 138.9706 138.3657 18.8533 -100.5462 -101.3526 139.135 19.7355 7.987 127.8386 -112.2822 129.4836 -110.6648 9.2145 -109.8483 10.0032 129.8825 -173.8533 -50.6095 66.3665 61.9541 -174.8021 -57.8261 -54.4056 68.8382 -174.1858 96.4427 -82.3147 -143.625 37.6176 -23.3106 157.932 179.8315 -0.6761 -0.2157 179.2767 0.6438 -178.9033 179.3254 -0.2217 0.5914 -179.8746 -178.9074 0.6266 -0.3701 179.5254 179.1613 -0.9431 -0.2408 179.759 -179.7705 0.2293 -0.5367 179.4634 179.8602 -0.1396 -0.1426 179.8197 179.9619 -0.0759 0.4454 -179.5173 -179.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20869999999985 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734004 0.000000 5.791558 2.382405 0.000000 6.777689 3.204322 3.013055 0.000000 1.462657 4.870721 6.710891 7.975702 0.000000 1.462604 4.265843 6.562301 6.930900 2.321522 0.000000 2.335217 6.038846 8.052708 9.030724 1.521671 2.420023 0.000000 2.334387 5.729771 7.971250 8.444783 2.420285 1.521549 1.525662 0.000000 1.455531 2.445375 4.412361 5.577890 2.425538 2.425458 3.664087 3.663726 0.000000 2.457129 1.457267 3.722885 4.385364 3.774968 2.951003 4.772333 4.373325 1.521646 0.000000 4.615599 1.457441 2.816670 2.421625 5.699339 4.791276 6.785991 6.308018 3.377349 2.499767 0.000000 4.515324 1.394942 1.362381 3.445909 5.510342 5.341138 6.801826 6.711735 3.205822 2.482052 2.482028 0.000000 5.685626 2.454752 3.301236 1.345998 6.919254 5.686121 7.873605 7.195581 4.594802 3.378547 1.505580 3.220279 0.000000 4.328571 2.392357 2.417494 4.701713 5.227138 5.404647 6.498061 6.591464 3.264940 2.800274 3.741814 1.395758 4.450196 0.000000 5.791457 3.264250 4.561272 2.417548 7.114748 5.484082 7.834110 6.918748 4.983520 3.677835 2.484630 4.242053 1.379342 5.288083 0.000000 5.549374 3.660518 2.795160 5.434449 6.289323 6.719245 7.587553 7.824535 4.540795 4.190520 4.878728 2.396946 5.471016 1.390411 6.408240 0.000000 6.696038 3.599228 1.351873 4.040708 7.513473 7.625180 8.899854 8.961265 5.368544 4.798360 4.168392 2.316527 4.550147 2.728742 5.785489 2.378439 0.000000 6.647687 4.145229 2.417470 5.168084 7.381800 7.746660 8.747364 8.951113 5.474376 5.039470 5.063842 2.750437 5.524340 2.405117 6.634251 1.390491 1.385599 0.000000 7.049646 4.477778 5.401194 2.795151 8.415649 6.692488 9.065746 8.066758 6.299851 4.916948 3.749557 5.252911 2.367034 6.248018 1.390432 7.236065 6.488333 7.353050 0.000000 7.826419 4.384402 4.149905 1.351925 9.102218 7.865112 10.063209 9.352320 6.727703 5.413504 3.653936 4.595771 2.286453 5.725649 2.728764 6.365417 4.981095 6.048399 2.378357 0.000000 7.996265 4.952204 5.241122 2.417425 9.348226 7.816018 10.131628 9.238922 7.086776 5.685159 4.220998 5.413421 2.715584 6.451339 2.405139 7.226290 6.149685 7.100858 1.390481 1.385474 0.000000 2.129531 4.956465 6.721881 7.951223 1.097614 2.715535 2.155445 2.950914 2.619755 4.072086 5.575625 5.650042 6.904750 5.571789 7.183762 6.634435 7.574698 7.585226 8.537789 9.139811 9.450667 0.000000 2.132287 5.183938 6.742085 8.374459 1.094590 3.292029 2.176936 3.327202 2.837528 4.195425 6.184898 5.558203 7.430327 5.042285 7.750753 5.918637 7.367589 7.057502 9.037704 9.527921 9.873321 1.780045 0.000000 2.142878 4.149514 6.502754 6.528112 3.294954 1.094168 3.317735 2.157725 2.859278 2.800062 4.633010 5.281476 5.260879 5.390856 4.851970 6.734102 7.596992 7.750541 5.945486 7.320912 7.123900 3.773786 4.156598 0.000000 2.132078 4.273128 6.554450 6.738633 2.718417 1.097593 2.950525 2.156026 2.623024 3.201673 4.494265 5.463523 5.467309 5.765179 5.299734 7.103477 7.704277 7.993871 6.563960 7.714803 7.694732 2.660853 3.771687 1.782889 0.000000 3.247707 6.826332 8.806456 9.777215 2.176019 3.185671 1.094674 2.182324 4.433591 5.642683 7.454641 7.614470 8.606763 7.378775 8.581329 8.447950 9.666338 9.557446 9.840979 10.844467 10.926572 2.342543 2.757199 4.146498 3.419143 0.000000 2.878170 6.585978 8.514073 9.631988 2.168814 3.158417 1.096391 2.158932 4.253998 5.271021 7.484610 7.216888 8.514365 6.714892 8.461562 7.701827 9.256685 8.949328 9.639363 10.628445 10.683151 3.017170 2.362212 3.862648 3.891628 1.771142 0.000000 2.874505 6.159164 8.396412 8.804235 3.155432 2.169160 2.158465 1.096405 4.250867 4.725836 6.832764 7.087377 7.568068 6.845546 7.176398 8.043121 9.341184 9.240586 8.212838 9.612806 9.401655 3.889764 3.869505 2.339229 3.018313 2.904676 2.266488 0.000000 3.248514 6.407980 8.694847 8.942232 3.188850 2.176016 2.182312 1.094589 4.435552 5.125896 6.784472 7.493436 7.646769 7.506420 7.279880 8.774443 9.755259 9.844122 8.406794 9.824340 9.641339 3.423956 4.159949 2.734099 2.343894 2.336231 2.902819 1.771021 0.000000 2.113364 2.662817 4.544188 5.539560 2.695990 2.687241 3.936312 3.933018 1.099008 2.154534 3.160348 3.553564 4.536838 3.928076 4.994594 5.162247 5.593328 5.902285 6.372810 6.755406 7.161463 2.424792 3.257598 3.265658 2.417423 4.484385 4.726615 4.720422 4.483022 0.000000 2.083118 2.712274 4.147626 5.894390 2.633094 3.359779 4.053871 4.392124 1.095431 2.165091 3.846318 2.977626 5.105420 2.726174 5.693796 3.821744 4.881904 4.800181 6.975811 7.092865 7.610371 2.849150 2.607447 3.839726 3.623362 4.797583 4.486171 4.933895 5.235838 1.750335 0.000000 2.717369 2.132979 4.043631 4.783013 4.089824 3.298121 4.949529 4.543067 2.192875 1.096903 3.326542 2.735053 3.892725 2.621157 4.056745 3.932374 4.936037 4.946196 5.110868 5.655269 5.842008 4.630820 4.364483 2.953841 3.841954 5.935352 5.233867 4.650784 5.416360 3.088768 2.583459 0.000000 2.711264 2.073632 4.436383 4.378959 4.084192 2.613411 4.823081 4.096853 2.151889 1.096298 2.523741 3.338735 3.166019 3.832449 3.088264 5.216787 5.620623 5.995393 4.341313 5.280411 5.318368 4.329486 4.727349 2.202112 2.733624 5.649816 5.412517 4.432477 4.692852 2.497985 3.066558 1.724647 0.000000 5.265725 2.112447 2.572111 2.553182 6.168804 5.559642 7.371280 7.046009 3.914645 3.336432 1.098298 2.683534 2.139992 4.029246 3.327013 4.976589 3.857805 4.919132 4.462815 3.874272 4.694439 5.897301 6.578653 5.549543 5.159664 7.954356 8.108247 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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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15941 0.83079 0.83792 0.74110 0.91301 0.92760 1.18347 0.04994 0.04350 0.36061 1.15907 0.83113 0.80959 0.70491 1.02234 0.97829 1.10876 0.15696 0.07065 0.24956 1.15968 0.83034 0.88288 0.74421 0.95564 1.01877 0.97660 0.08330 0.07075 0.29097 1.15979 0.83019 0.89823 0.74263 0.93359 1.08028 0.91284 -0.12273 0.26311 0.24246 1.17429 0.81416 0.73540 0.60011 0.81713 0.93139 0.90869 0.04523 0.18858 0.16898 1.17428 0.81417 0.73427 0.60622 0.90972 0.80909 0.94217 0.10733 0.06619 0.20652 1.17424 0.81422 0.72705 0.59276 0.90280 0.86158 0.92162 0.15019 0.09454 0.21397 1.17424 0.81420 0.72658 0.59929 0.85843 0.89793 0.92972 0.08248 0.14877 0.23975 1.17428 0.81412 0.73518 0.61152 0.82104 0.94268 0.89902 0.00422 0.22674 0.17211 1.17425 0.81413 0.73182 0.67068 0.80875 0.93451 0.92161 0.04703 0.18802 0.18579 1.17421 0.81412 0.72987 0.70840 0.90469 0.88557 0.89074 0.11910 0.15613 0.17363 1.17434 0.81416 0.77494 0.23790 0.87402 0.85757 0.85314 0.04756 0.00540 0.17419 1.17437 0.81391 0.77184 0.31759 0.88750 0.88359 0.81693 -0.10660 0.10650 0.14658 1.17424 0.81410 0.74944 0.47520 0.91054 0.91230 0.85254 0.21197 0.01069 0.20614 1.17431 0.81403 0.75419 0.49527 0.93732 0.89664 0.82095 0.17530 0.09536 0.16801 1.17440 0.81406 0.75725 0.51471 0.88291 0.91619 0.82097 0.06040 0.09591 0.19186 1.17439 0.81414 0.76899 0.48429 0.90788 0.86142 0.83439 0.17785 0.15407 0.20129 1.17430 0.81417 0.75081 0.49037 0.88751 0.92340 0.84761 0.03800 0.15224 0.13082 1.17440 0.81410 0.76034 0.49120 0.92382 0.90003 0.79777 -0.03925 0.17550 0.20052 1.17438 0.81411 0.77154 0.47658 0.92829 0.88637 0.79305 0.16652 0.17865 0.19529 1.17434 0.81413 0.75592 0.49103 0.93294 0.89166 0.81896 0.06074 0.05068 0.19600 0.52173 0.29265 0.52114 0.24581 0.52306 0.25421 0.52127 0.29225 0.51942 0.26636 0.51942 0.24671 0.51944 0.24814 0.51949 0.26652 0.51909 0.28510 0.52166 0.21083 0.51703 0.23901 0.52338 0.23385 0.50954 0.22585 0.51869 0.26890 0.52149 0.22260 0.52039 0.24305 0.52165 0.24458 0.52285 0.23799 0.51901 0.25094 0.52076 0.24136 0.52248 0.23203 0.51836 0.24532 -2.6016 2.6834 -1.1123 3.8995 -116.7245 -112.0874 -127.0870 2.7074 -7.6331 0.3425 1.9085 6.5456 -8.4541 2.7074 -7.6331 0.3425 54.7646 -15.0083 1.9394 36.7266 19.5497 -9.4708 6.3883 1.1388 -27.5105 -15.4773 -6625.3486 -3079.5179 -457.7066 100.7848 -114.7348 18.0628 5.8833 19.7872 6.9225 -1609.8726 -1279.7723 -619.5615 -58.3474 -32.5513 22.0884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20869999999985 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807920 0.000000 5.899651 2.360679 0.000000 5.436855 3.321646 4.840027 0.000000 1.486749 4.988520 6.887636 6.775576 0.000000 1.489525 4.476501 6.773727 5.120376 2.359443 0.000000 2.376144 6.179571 8.206660 7.519335 1.545980 2.477437 0.000000 2.405574 5.944282 8.181226 6.601134 2.457093 1.555847 1.566761 0.000000 1.473615 2.516502 4.557653 4.647136 2.487386 2.503770 3.747378 3.768823 0.000000 2.499789 1.473453 3.735712 3.508073 3.849131 3.096743 4.863680 4.532378 1.549769 0.000000 4.716968 1.482712 2.773202 2.461829 5.867023 5.061285 7.027454 6.606432 3.423285 2.522856 0.000000 4.593838 1.391714 1.378844 4.478638 5.626703 5.527164 6.893908 6.884820 3.332940 2.507483 2.498400 0.000000 5.526649 2.496093 3.549714 1.371961 6.840606 5.578208 7.800027 7.118779 4.462201 3.229250 1.523462 3.414506 0.000000 4.466420 2.474353 2.451162 5.615801 5.349489 5.626208 6.559252 6.774384 3.484208 2.939884 3.831455 1.436360 4.687619 0.000000 6.673669 3.296261 3.475889 2.445837 8.016246 6.821785 8.990388 8.340820 5.588602 4.234599 2.564231 3.732993 1.419056 4.967955 0.000000 5.743732 3.733826 2.825346 6.801669 6.478367 6.972846 7.690444 8.040745 4.809793 4.342068 4.941670 2.445394 5.746836 1.404187 5.765285 0.000000 6.858608 3.606595 1.361026 6.141064 7.738135 7.870519 9.077461 9.199135 5.577644 4.860529 4.132693 2.355728 4.830866 2.771455 4.525107 2.415504 0.000000 6.858629 4.201436 2.447513 7.052458 7.624641 8.022680 8.914979 9.203807 5.746866 5.168679 5.087734 2.810665 5.830486 2.447156 5.598533 1.418659 1.410256 0.000000 7.608892 4.545101 4.790441 2.839515 9.017699 7.562570 9.842737 9.027389 6.681439 5.253615 3.847608 5.013177 2.438618 6.131727 1.410946 6.891979 5.719557 6.729639 0.000000 6.509577 4.506486 5.802150 1.366675 7.894938 6.038152 8.486471 7.421236 5.868055 4.636091 3.720524 5.535765 2.345545 6.615864 2.770581 7.729614 7.016509 7.930106 2.429114 0.000000 7.540849 5.052601 5.832111 2.446995 8.967740 7.219056 9.616276 8.612230 6.807657 5.428973 4.307587 5.806480 2.784897 6.885134 2.434972 7.816419 6.887844 7.838944 1.415481 1.412640 0.000000 2.166834 5.194234 7.066261 6.842886 1.121087 2.751714 2.201088 2.948359 2.734349 4.223978 5.851172 5.916878 6.924499 5.835845 8.177920 6.970528 7.970634 7.991355 9.228738 8.028946 9.166530 0.000000 2.141987 5.158399 6.772886 7.393797 1.104800 3.334760 2.227988 3.411057 2.823873 4.171666 6.200478 5.528684 7.276954 5.019972 8.348892 5.980588 7.454955 7.171863 9.423589 8.546171 9.518325 1.799908 0.000000 2.148214 4.304197 6.622481 4.512294 3.323999 1.103781 3.365760 2.227586 2.893565 2.901335 4.853264 5.396829 5.084894 5.560305 6.248901 6.922710 7.746610 7.941348 6.838858 5.267464 6.407642 3.813652 4.182214 0.000000 2.160592 4.547593 6.857337 4.843356 2.796305 1.120627 3.090047 2.211149 2.701580 3.369018 4.828071 5.731120 5.387528 6.060839 6.734397 7.432951 8.039048 8.354457 7.496830 5.823366 7.101186 2.730716 3.838062 1.794994 0.000000 3.325408 7.070383 9.072566 8.345748 2.209086 3.313243 1.103865 2.237235 4.578711 5.813555 7.831289 7.797162 8.662089 7.488017 9.902825 8.587201 9.940310 9.787871 10.775663 9.332542 10.517203 2.421093 2.777753 4.269412 3.666376 0.000000 2.849446 6.549133 8.463425 8.066250 2.183414 3.148056 1.103362 2.205430 4.241737 5.213571 7.557464 7.111094 8.285528 6.572137 9.377892 7.600127 9.226705 8.909172 10.201589 8.977433 10.020586 3.077393 2.428414 3.817811 3.972891 1.785771 0.000000 3.021328 6.380480 8.595021 6.902074 3.265156 2.207027 2.210206 1.103145 4.412237 4.914557 7.120271 7.267561 7.468126 7.059855 8.597628 8.290607 9.574820 9.506496 9.165013 7.572468 8.695315 3.945620 4.056865 2.401006 3.047038 2.916744 2.341262 0.000000 3.280158 6.651401 8.937295 6.947959 3.166994 2.203863 2.229215 1.103985 4.501957 5.296828 7.126397 7.693453 7.600780 7.706735 8.889151 9.002893 10.018502 10.114080 9.529338 7.725635 9.000877 3.323263 4.186523 2.848889 2.364041 2.410976 3.008781 1.780145 0.000000 2.162104 2.788035 4.785528 4.495451 2.846561 2.774157 4.124524 4.068785 1.122351 2.188009 3.225931 3.767847 4.378903 4.220066 5.630146 5.509881 5.897309 6.265601 6.754966 5.794675 6.830551 2.635346 3.335742 3.288289 2.495506 4.768657 4.835814 4.884094 4.562583 0.000000 2.101761 2.724236 4.280500 5.449732 2.657204 3.429519 4.089970 4.477269 1.106247 2.176858 3.823456 3.078993 5.028069 2.937762 6.004940 4.113033 5.099638 5.094307 7.198956 6.692762 7.507205 2.928368 2.542823 3.882449 3.694698 4.865955 4.439240 5.103877 5.270021 1.791437 0.000000 2.673356 2.132166 4.008669 4.127868 4.037939 3.359687 4.883605 4.599844 2.175493 1.105475 3.379021 2.696214 3.844053 2.669396 4.607399 4.005149 4.944807 5.007461 5.499681 5.057050 5.702696 4.664793 4.223532 3.010391 3.936742 5.925063 5.000270 4.760442 5.504855 3.096885 2.556653 0.000000 2.813768 2.088220 4.403529 2.708868 4.236755 2.838662 5.026218 4.353006 2.190756 1.104598 2.547533 3.341806 2.842619 3.954877 4.002465 5.340111 5.628468 6.079641 4.830866 3.778125 4.742836 4.537520 4.790347 2.385308 2.962635 5.951548 5.471963 4.690604 4.978370 2.507582 3.093311 1.776134 0.000000 5.537406 2.097002 2.308975 3.308110 6.562458 6.022031 7.835218 7.546446 4.138366 3.405876 1.101096 2.565473 2.166717 3.980844 2.742882 4.857687 3.581951 4.719850 4.115050 4.455118 4.823551 6.470381 6.779092 5.897884 5.753102 8.597346 8.363433 8.108770 8.065828 3.870820 4.305062 4.202490 3.608556 0.000000 4.378194 2.111646 3.722672 2.526961 5.418466 4.553740 6.547266 6.080867 3.158054 2.651850 1.104423 3.308068 2.143132 4.510863 3.422731 5.707490 5.062562 5.961700 4.563347 3.880621 4.751449 5.239071 5.887371 4.483248 4.110534 7.253667 7.211117 6.709591 6.467039 2.640295 3.726746 3.692663 2.479983 1.806336 0.000000 3.660315 2.752151 3.441181 5.766693 4.515410 4.881469 5.621575 5.893435 2.964041 2.627360 4.227292 2.209829 5.059754 1.092762 5.526457 2.167718 3.864090 3.437426 6.614668 6.767162 7.183822 5.147003 4.163543 4.857459 5.460425 6.579388 5.549409 6.123188 6.878608 3.899186 2.431155 2.121542 3.671120 4.600465 4.729065 0.000000 6.986327 3.308331 2.735863 3.416993 8.261056 7.346876 9.352148 8.865760 5.786378 4.498565 2.758036 3.340055 2.170300 4.567932 1.094579 5.148940 3.613877 4.768408 2.198244 3.863748 3.444461 8.426924 8.459338 6.863122 7.302994 10.267818 9.694809 9.155097 9.482508 5.869965 6.005680 4.820478 4.525756 2.565454 3.769645 5.306225 0.000000 6.041752 4.631411 3.921240 7.704660 6.637579 7.340400 7.755565 8.243220 5.318407 4.999615 5.930642 3.441177 6.723750 2.164585 6.761680 1.095912 3.419607 2.187493 7.829036 8.608203 8.709392 7.230262 6.005686 7.328126 7.914401 8.636837 7.521469 8.421146 9.256214 6.122522 4.540719 4.502558 6.024042 5.912705 6.639822 2.488761 6.179145 0.000000 7.857054 4.441484 2.081106 6.624047 8.731531 8.819323 10.096689 10.188589 6.526191 5.790639 4.679838 3.323915 5.262822 3.867766 4.763123 3.424136 1.097119 2.184382 5.882528 7.420704 7.153918 8.894501 8.466898 8.681411 8.911893 10.938292 10.284973 10.588739 10.970119 6.736424 6.078343 5.946960 6.473866 3.941171 5.613737 4.960193 3.731696 4.349768 0.000000 7.852763 5.293436 3.426159 8.086760 8.546543 9.057547 9.829228 10.191629 6.780537 6.246803 6.137094 3.903355 6.839234 3.448411 6.492155 2.201449 2.183036 1.093343 7.557900 8.916481 8.732234 8.924239 8.012361 8.986906 9.413925 10.684743 9.765304 10.472899 11.121968 7.305196 6.066577 6.035483 7.164294 5.697135 7.018394 4.355749 5.591308 2.550032 2.530786 0.000000 8.552877 5.355808 5.203173 3.934979 9.965167 8.571309 10.806152 10.022643 7.605971 6.149818 4.741741 5.603909 3.438562 6.652596 2.181669 7.231711 5.924028 6.920048 1.095467 3.430583 2.186104 10.211829 10.310143 7.828530 8.553036 11.763077 11.111168 10.117368 10.561551 7.729755 8.042314 6.298185 5.816258 4.852500 5.540704 7.220067 2.549388 8.146478 5.944008 7.631874 0.000000 6.727596 5.293104 6.800197 2.091671 8.073455 6.020267 8.492516 7.281857 6.284186 5.179318 4.553438 6.421630 3.318972 7.433474 3.866435 8.612908 8.040923 8.909074 3.433731 1.096459 2.187285 8.190345 8.828378 5.209258 5.757138 9.287461 9.015354 7.383144 7.462559 6.171629 7.211212 5.589200 4.188791 5.361450 4.509744 7.464421 4.958865 9.446781 8.483594 9.914609 4.354914 0.000000 8.438501 6.113783 6.848455 3.425358 9.877942 8.016364 10.427865 9.338198 7.798833 6.412842 5.401042 6.838649 3.878986 7.862117 3.439036 8.755743 7.842502 8.767262 2.194243 2.180105 1.094810 10.104329 10.459431 7.138651 7.917682 11.329181 10.806032 9.338504 9.687757 7.842091 8.527955 6.610585 5.680029 5.904962 5.812331 8.134530 4.372709 9.615378 8.066106 9.620702 2.541588 2.525860 0.000000 0.3283508 0.2002509 0.1317506 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= 244 245 245 245 246 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 14535 NPrTT= 73660 LenC2= 12623 LenP2D= 39510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.53D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -878.434172259134 -878.536672397722 -0.102500138588 -878.727057003502 -0.190384605779 -878.731298169670 -0.004241166168 -878.759019095941 -0.027720926272 -878.760277842620 -0.001258746679 -878.760347725665 -0.000069883045 -878.760364685154 -0.000016959488 -878.760528166214 -0.000163481060 -878.760527596791 0.000000569423 -878.760528744200 -0.000001147409 -878.760528874555 -0.000000130355 -878.760528896882 -0.000000022326 -878.760528898128 -0.000000001246 -878.760528898244 -0.000000000116 -878.760528898294 -0.000000000050 -878.760528898 16 8.758260206196e+02 -5.284829068031e+03 1.909704402754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02355472e+00 1.05571896e+00 -4.37608194e-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 41 42 43 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010921697 -0.006148794 -0.003538573 0.006721632 -0.002164788 0.002295726 -0.001854069 0.005050406 0.007677681 0.013687593 -0.001394606 0.003354228 -0.008131543 -0.005753391 -0.005931203 -0.005222102 0.007616607 -0.011458380 -0.018334943 -0.005775474 0.000138041 -0.007579244 0.015275539 -0.006138141 -0.003970282 -0.007743481 -0.009641264 0.006490909 0.005459516 0.002209176 0.002851936 -0.001997408 0.016153644 -0.004152317 0.021040915 0.006239554 -0.020184049 -0.019732357 0.021202917 -0.012704517 -0.021014435 -0.019269633 -0.001741139 0.018050336 -0.011284429 -0.008337336 -0.003863740 -0.007977312 0.008946041 0.008680708 0.010841352 0.007351107 -0.018850316 -0.004219280 -0.004071555 0.019547960 -0.011650875 0.012727963 -0.015983014 0.004949272 0.008970194 0.009444275 -0.008546688 0.002364030 0.000015981 0.014236367 0.002656581 -0.006801175 -0.000103779 0.007001455 0.001027362 -0.002335624 0.005485420 0.004581299 0.013335540 -0.005438162 -0.000873653 0.003621172 -0.002922539 -0.003170899 -0.002223735 0.000353763 0.002628772 -0.004039495 -0.001701928 0.006309516 0.001384696 0.003392258 0.005886841 0.013554664 0.001925348 -0.006459247 -0.001466405 -0.002121542 -0.006425296 -0.004257645 0.000505890 0.005282671 0.002142641 0.005513301 -0.006629879 -0.001169806 -0.007567061 0.002482728 -0.003521276 -0.005133615 0.006570600 -0.000004379 -0.006961051 0.001404616 0.001707717 -0.004109712 -0.003404494 -0.004211996 0.007069637 -0.001909036 0.004103763 0.003764223 -0.006041899 -0.000401733 -0.000523853 0.006369765 -0.003291694 0.007919542 -0.003153416 0.000285335 0.006142039 0.002564386 -0.002750138 0.021202917 0.008351351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.795087922834 -878.795264895263 -0.000176972429 -878.795264942742 -0.000000047479 -878.795390114380 -0.000125171638 -878.795387893479 0.000002220901 -878.795391006576 -0.000003113098 -878.795390985612 0.000000020964 -878.795391020895 -0.000000035283 -878.795391021900 -0.000000001005 -878.795391022285 -0.000000000385 -878.795391022316 -0.000000000031 -878.795391022 11 8.743417084126e+02 -5.226291987071e+03 1.881304122576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.019174 -13.997003 -13.983838 -13.983320 -9.968050 -9.940904 -9.935629 -9.927400 -9.923726 -9.922943 -9.922337 -9.916520 -9.915970 -9.913237 -9.912961 -9.911534 -9.910094 -9.902134 -9.896079 -9.891199 -9.890678 -0.886393 -0.862448 -0.843737 -0.827140 -0.728801 -0.721663 -0.711950 -0.707113 -0.679350 -0.654884 -0.648153 -0.618157 -0.579566 -0.567914 -0.562517 -0.549407 -0.523003 -0.515267 -0.504473 -0.475707 -0.460985 -0.446631 -0.438068 -0.436182 -0.429961 -0.422828 -0.413469 -0.406298 -0.392184 -0.389217 -0.380239 -0.374452 -0.365233 -0.357448 -0.350733 -0.346449 -0.343962 -0.337532 -0.330551 -0.326183 -0.322048 -0.314720 -0.312648 -0.303409 -0.297053 -0.288227 -0.274037 -0.259687 -0.256830 -0.243751 -0.235764 -0.204349 -0.198951 -0.168839 -0.160278 -0.060087 -0.050127 -0.047267 -0.021080 0.069550 0.075035 0.085628 0.093970 0.097072 0.099738 0.102353 0.108233 0.111717 0.118305 0.119596 0.126490 0.127706 0.129700 0.130217 0.137288 0.140680 0.143289 0.147549 0.152065 0.157794 0.161901 0.173711 0.174525 0.181422 0.189257 0.195903 0.202682 0.208183 0.209641 0.216431 0.222243 0.226403 0.233725 0.237244 0.238085 0.245652 0.248940 0.259371 0.261147 0.270301 0.273437 0.278321 0.280663 0.284445 0.287959 0.297774 0.300528 0.306067 0.323819 0.325770 0.328214 0.332408 0.334856 0.338846 0.344712 0.351109 0.353103 0.358477 0.361408 0.368092 0.372206 0.376995 0.383214 0.388631 0.391682 0.394069 0.398170 0.402320 0.408929 0.414357 0.417885 0.423915 0.430593 0.435928 0.441062 0.446483 0.453681 0.460422 0.471282 0.485023 0.485842 0.493239 0.508565 0.521093 0.544874 0.554488 0.563639 0.571464 0.579705 0.594248 0.595970 0.605547 0.619098 0.636438 0.642722 0.655586 0.668838 0.672756 0.684374 0.691414 0.707281 0.737888 0.765422 0.770945 0.819208 0.825752 0.854698 0.869028 0.881531 0.885583 0.895224 0.897856 0.908450 0.918688 0.928795 0.952391 0.955539 0.964641 0.975856 0.988570 0.994097 1.010383 1.011397 1.025870 1.045452 1.063849 1.066169 1.097148 1.111775 1.124355 1.131526 1.141848 1.149086 1.166169 1.172409 1.182498 1.191508 1.214411 1.230724 1.242918 1.296114 1.303102 1.321867 1.341415 1.403148 1.435221 1.472244 1.481996 1.518423 1.523359 1.574245 1.626478 22.321095 22.362344 22.488091 22.492469 22.506009 22.545837 22.563802 22.566952 22.590862 22.618488 22.627754 22.642339 22.649153 22.677365 22.684279 22.735049 22.746187 31.533918 31.541530 31.551665 31.596956 22.046235 22.045984 22.049039 22.045759 15.957331 15.955321 15.955640 15.956080 15.957179 15.955901 15.956313 15.955487 15.957902 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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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15945 0.83083 0.83584 0.74961 0.90367 0.96851 1.12856 0.07009 0.11461 0.31809 1.15913 0.83110 0.81162 0.72040 1.03723 0.95378 1.09550 0.19721 0.05567 0.26424 1.15966 0.83041 0.87512 0.75422 0.94635 1.05229 0.95148 0.11101 0.15040 0.28380 1.15978 0.83028 0.88921 0.75309 1.12143 0.92498 0.87151 0.31497 -0.00827 0.19051 1.17437 0.81420 0.73421 0.61879 0.79063 0.92855 0.90013 0.05099 0.20881 0.13935 1.17436 0.81422 0.73291 0.62759 0.90060 0.79746 0.92413 0.10973 0.07776 0.19751 1.17431 0.81424 0.72647 0.61745 0.89693 0.86237 0.89314 0.16549 0.12204 0.16867 1.17431 0.81425 0.72541 0.62263 0.84842 0.88486 0.91831 0.09787 0.14764 0.21413 1.17434 0.81418 0.73362 0.62344 0.82369 0.93872 0.86655 0.01599 0.23958 0.15124 1.17429 0.81414 0.72951 0.68113 0.80673 0.95522 0.88269 0.04010 0.21687 0.13953 1.17426 0.81412 0.72935 0.72071 0.91514 0.86810 0.87767 0.17122 0.09957 0.14679 1.17440 0.81421 0.77476 0.27093 0.85536 0.86528 0.83219 0.04342 -0.00775 0.14929 1.17447 0.81397 0.77187 0.36002 0.89677 0.84534 0.80020 0.04642 -0.02041 0.12563 1.17430 0.81416 0.74869 0.50202 0.89928 0.89862 0.84185 0.20436 -0.00630 0.23082 1.17439 0.81404 0.75615 0.53877 0.89444 0.92046 0.80058 0.04812 0.18879 0.16969 1.17445 0.81412 0.75861 0.52318 0.86775 0.92297 0.80242 0.06030 0.08879 0.18207 1.17444 0.81418 0.76852 0.49143 0.88943 0.86613 0.82281 0.17803 0.15205 0.20311 1.17435 0.81423 0.74947 0.51101 0.87361 0.92217 0.83324 0.06169 0.12978 0.14714 1.17444 0.81414 0.76003 0.51166 0.92351 0.88438 0.78760 0.15736 0.00743 0.16686 1.17444 0.81416 0.76977 0.49197 0.89346 0.89881 0.78728 0.16435 0.17147 0.19592 1.17441 0.81418 0.75624 0.51200 0.90318 0.89518 0.81207 0.03554 0.06345 0.21673 0.51220 0.31049 0.51733 0.25613 0.51860 0.25799 0.51212 0.30241 0.51470 0.28026 0.51570 0.25611 0.51626 0.25959 0.51535 0.27194 0.51004 0.30350 0.51678 0.24247 0.51304 0.25922 0.51381 0.21160 0.50597 0.23616 0.51208 0.25715 0.51556 0.23819 0.50951 0.21187 0.51600 0.25427 0.51780 0.25245 0.51398 0.25912 0.51505 0.24846 0.51681 0.24725 0.51372 0.25671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.079250 -0.125895 -0.114745 -0.047497 -0.360034 -0.356271 -0.441115 -0.447844 -0.381364 -0.440204 -0.516927 0.227892 0.185734 -0.307800 -0.305440 -0.194662 -0.360126 -0.216684 -0.187393 -0.361623 -0.182988 0.177318 0.226536 0.223409 0.185465 0.205047 0.228191 0.224151 0.212711 0.186457 0.240752 0.227733 0.274586 0.257871 0.230776 0.246251 0.278618 0.229728 0.229747 0.226891 0.236492 0.235936 0.229569 0.00000 -1.34472807e-01 7.61395443e-02 -4.16600605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3418 0.1935 -1.0589 1.1294 -109.5128 -117.2920 -127.6752 1.6859 -3.5336 -2.9282 8.6472 0.8680 -9.5152 1.6859 -3.5336 -2.9282 85.4166 -58.0676 -22.5812 45.7289 11.7745 -14.1997 21.5410 -2.0752 -36.7562 -19.8136 -6181.3014 -3562.4446 -638.9153 45.7963 -392.4361 25.2506 213.2773 -316.3381 291.6269 -1628.9305 -1212.5647 -765.5445 3.8112 -135.3040 11.3605 0 -878.795391 8.871E-9 2.107E-5 6.428983,0.6453378,-7.0743209,1.2534424,-2.6271792,-2.1770537 C01 [X(C17H22N4)] -0.1344728 0.0761395 -0.4166006 @ 0.000023943 0.000022612 0.000018100 0.000012943 0.000083910 -0.000035247 0.000036702 -0.000047254 -0.000007064 -0.000005830 0.000054894 -0.000023319 -0.000029230 -0.000022197 -0.000006378 0.000012396 0.000002569 0.000023716 0.000016313 -0.000002462 0.000018202 -0.000007497 -0.000005413 -0.000014328 -0.000034901 -0.000016378 0.000007913 0.000020169 0.000014047 0.000050293 -0.000071199 -0.000059628 -0.000030525 -0.000043794 -0.000030317 -0.000003210 0.000020005 -0.000035186 0.000042226 0.000007130 0.000006338 -0.000002398 0.000024346 0.000035528 -0.000020101 0.000010140 -0.000014602 0.000008775 -0.000011464 0.000028253 0.000021236 -0.000005028 -0.000018018 -0.000015818 -0.000016173 -0.000013676 0.000011984 0.000017771 -0.000030739 -0.000010437 0.000000149 0.000052555 -0.000007550 0.000000579 0.000005899 0.000002160 0.000001410 -0.000000026 0.000010699 0.000006338 -0.000005548 -0.000007347 0.000003531 0.000005757 -0.000006027 -0.000004356 -0.000001975 -0.000000632 0.000009644 -0.000002587 0.000007222 -0.000006935 0.000017136 0.000005148 0.000003099 -0.000001638 0.000017067 0.000005228 0.000000196 -0.000008771 -0.000008506 -0.000013831 0.000007927 0.000000362 0.000014149 0.000019479 0.000025485 -0.000003359 -0.000035859 0.000012575 0.000012719 -0.000020727 -0.000019371 0.000012452 -0.000008642 -0.000002306 -0.000003708 0.000012055 0.000001927 -0.000012750 0.000013858 -0.000002737 -0.000001373 -0.000002688 0.000003295 -0.000004777 -0.000005848 0.000002358 0.000000732 -0.000010660 0.000001635 -0.000016261 -0.000009702 -0.000003704 0.000009085 0.000007488 -0.000006442 -0.000015129 -0.000012268 260.20869999999985 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000033847 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20869999999985 0 1 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24775.inp" -scrdir="/scratch/" chk=000033847-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 000033847 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000059 0.075251 0.026376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.179126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.8507510636 254 592 254 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20869999999985 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807920 0.000000 5.899652 2.360680 0.000000 5.436855 3.321646 4.840027 0.000000 1.486749 4.988520 6.887636 6.775576 0.000000 1.489524 4.476500 6.773727 5.120375 2.359443 0.000000 2.376144 6.179570 8.206660 7.519334 1.545980 2.477436 0.000000 2.405574 5.944282 8.181226 6.601133 2.457094 1.555847 1.566761 0.000000 1.473616 2.516502 4.557653 4.647136 2.487386 2.503770 3.747379 3.768823 0.000000 2.499790 1.473453 3.735712 3.508072 3.849132 3.096742 4.863680 4.532378 1.549770 0.000000 4.716969 1.482712 2.773202 2.461829 5.867024 5.061285 7.027455 6.606433 3.423285 2.522856 0.000000 4.593839 1.391714 1.378844 4.478638 5.626703 5.527164 6.893909 6.884821 3.332940 2.507484 2.498400 0.000000 5.526649 2.496093 3.549714 1.371961 6.840607 5.578208 7.800026 7.118779 4.462201 3.229250 1.523462 3.414505 0.000000 4.466421 2.474353 2.451162 5.615801 5.349489 5.626207 6.559253 6.774384 3.484208 2.939884 3.831455 1.436360 4.687618 0.000000 6.673669 3.296261 3.475889 2.445837 8.016246 6.821785 8.990388 8.340820 5.588602 4.234598 2.564231 3.732992 1.419056 4.967955 0.000000 5.743733 3.733826 2.825346 6.801669 6.478367 6.972846 7.690444 8.040745 4.809793 4.342068 4.941670 2.445394 5.746836 1.404188 5.765285 0.000000 6.858608 3.606595 1.361026 6.141064 7.738135 7.870518 9.077460 9.199135 5.577643 4.860529 4.132693 2.355728 4.830865 2.771454 4.525106 2.415505 0.000000 6.858630 4.201436 2.447513 7.052458 7.624641 8.022679 8.914979 9.203807 5.746866 5.168680 5.087734 2.810665 5.830486 2.447156 5.598533 1.418659 1.410257 0.000000 7.608892 4.545101 4.790441 2.839516 9.017700 7.562570 9.842736 9.027389 6.681438 5.253615 3.847607 5.013176 2.438618 6.131727 1.410946 6.891979 5.719557 6.729639 0.000000 6.509576 4.506486 5.802150 1.366675 7.894937 6.038152 8.486470 7.421236 5.868055 4.636091 3.720524 5.535765 2.345545 6.615863 2.770581 7.729614 7.016509 7.930106 2.429115 0.000000 7.540850 5.052601 5.832111 2.446996 8.967740 7.219057 9.616276 8.612230 6.807657 5.428973 4.307587 5.806479 2.784897 6.885134 2.434972 7.816419 6.887843 7.838944 1.415480 1.412640 0.000000 2.166833 5.194234 7.066261 6.842885 1.121086 2.751714 2.201088 2.948359 2.734349 4.223978 5.851172 5.916878 6.924498 5.835845 8.177919 6.970527 7.970633 7.991354 9.228738 8.028945 9.166529 0.000000 2.141987 5.158398 6.772885 7.393797 1.104800 3.334759 2.227988 3.411057 2.823873 4.171666 6.200478 5.528684 7.276954 5.019972 8.348891 5.980588 7.454955 7.171862 9.423588 8.546170 9.518324 1.799908 0.000000 2.148214 4.304196 6.622481 4.512293 3.323999 1.103781 3.365761 2.227586 2.893565 2.901334 4.853264 5.396829 5.084894 5.560304 6.248900 6.922709 7.746610 7.941348 6.838858 5.267463 6.407642 3.813652 4.182214 0.000000 2.160592 4.547593 6.857338 4.843356 2.796306 1.120627 3.090047 2.211149 2.701580 3.369018 4.828071 5.731120 5.387528 6.060839 6.734397 7.432952 8.039048 8.354457 7.496830 5.823365 7.101187 2.730717 3.838062 1.794994 0.000000 3.325407 7.070383 9.072565 8.345747 2.209086 3.313243 1.103864 2.237235 4.578711 5.813555 7.831289 7.797162 8.662088 7.488017 9.902824 8.587200 9.940310 9.787871 10.775663 9.332541 10.517203 2.421093 2.777753 4.269411 3.666375 0.000000 2.849445 6.549132 8.463425 8.066249 2.183414 3.148056 1.103362 2.205430 4.241737 5.213570 7.557464 7.111093 8.285528 6.572136 9.377892 7.600126 9.226705 8.909171 10.201589 8.977432 10.020586 3.077393 2.428414 3.817812 3.972891 1.785771 0.000000 3.021328 6.380480 8.595021 6.902074 3.265156 2.207028 2.210205 1.103145 4.412238 4.914557 7.120271 7.267561 7.468126 7.059855 8.597628 8.290607 9.574820 9.506496 9.165013 7.572468 8.695316 3.945620 4.056864 2.401006 3.047038 2.916744 2.341262 0.000000 3.280158 6.651401 8.937295 6.947959 3.166994 2.203863 2.229214 1.103984 4.501957 5.296828 7.126398 7.693453 7.600780 7.706735 8.889151 9.002893 10.018502 10.114080 9.529338 7.725635 9.000878 3.323264 4.186522 2.848889 2.364041 2.410975 3.008781 1.780145 0.000000 2.162105 2.788035 4.785528 4.495451 2.846561 2.774158 4.124525 4.068786 1.122351 2.188009 3.225931 3.767847 4.378902 4.220065 5.630145 5.509881 5.897309 6.265600 6.754965 5.794675 6.830551 2.635346 3.335741 3.288289 2.495507 4.768657 4.835814 4.884094 4.562584 0.000000 2.101761 2.724235 4.280500 5.449731 2.657204 3.429519 4.089970 4.477269 1.106248 2.176858 3.823456 3.078993 5.028069 2.937762 6.004940 4.113032 5.099637 5.094307 7.198956 6.692762 7.507206 2.928368 2.542822 3.882449 3.694698 4.865955 4.439240 5.103877 5.270021 1.791437 0.000000 2.673356 2.132166 4.008669 4.127868 4.037939 3.359687 4.883605 4.599845 2.175493 1.105474 3.379021 2.696214 3.844053 2.669396 4.607399 4.005149 4.944807 5.007461 5.499681 5.057050 5.702696 4.664792 4.223531 3.010391 3.936743 5.925063 5.000270 4.760443 5.504855 3.096884 2.556652 0.000000 2.813768 2.088220 4.403530 2.708868 4.236755 2.838662 5.026217 4.353006 2.190756 1.104597 2.547533 3.341806 2.842619 3.954877 4.002465 5.340111 5.628468 6.079641 4.830866 3.778125 4.742837 4.537519 4.790346 2.385307 2.962635 5.951547 5.471963 4.690604 4.978370 2.507581 3.093311 1.776135 0.000000 5.537406 2.097002 2.308976 3.308110 6.562458 6.022031 7.835218 7.546446 4.138366 3.405876 1.101096 2.565473 2.166716 3.980844 2.742882 4.857687 3.581951 4.719851 4.115050 4.455117 4.823550 6.470381 6.779092 5.897883 5.753102 8.597346 8.363433 8.108771 8.065828 3.870820 4.305063 4.202491 3.608556 0.000000 4.378195 2.111647 3.722672 2.526961 5.418467 4.553740 6.547266 6.080867 3.158055 2.651851 1.104424 3.308069 2.143132 4.510863 3.422731 5.707491 5.062562 5.961700 4.563347 3.880621 4.751449 5.239071 5.887371 4.483247 4.110534 7.253667 7.211117 6.709592 6.467040 2.640295 3.726747 3.692663 2.479983 1.806336 0.000000 3.660315 2.752151 3.441181 5.766693 4.515411 4.881469 5.621576 5.893435 2.964041 2.627361 4.227292 2.209829 5.059754 1.092762 5.526456 2.167718 3.864090 3.437426 6.614668 6.767162 7.183822 5.147003 4.163543 4.857460 5.460425 6.579388 5.549408 6.123188 6.878608 3.899186 2.431155 2.121542 3.671120 4.600465 4.729066 0.000000 6.986327 3.308332 2.735864 3.416993 8.261056 7.346876 9.352148 8.865760 5.786378 4.498565 2.758035 3.340055 2.170300 4.567932 1.094578 5.148941 3.613877 4.768408 2.198244 3.863748 3.444460 8.426923 8.459338 6.863121 7.302994 10.267818 9.694809 9.155097 9.482508 5.869965 6.005680 4.820478 4.525756 2.565454 3.769645 5.306225 0.000000 6.041752 4.631411 3.921240 7.704660 6.637579 7.340399 7.755564 8.243220 5.318407 4.999615 5.930642 3.441177 6.723750 2.164585 6.761679 1.095911 3.419607 2.187492 7.829036 8.608203 8.709392 7.230261 6.005685 7.328125 7.914401 8.636837 7.521467 8.421146 9.256213 6.122521 4.540719 4.502557 6.024042 5.912705 6.639822 2.488760 6.179145 0.000000 7.857054 4.441484 2.081105 6.624047 8.731531 8.819323 10.096689 10.188589 6.526191 5.790639 4.679838 3.323915 5.262822 3.867766 4.763122 3.424136 1.097119 2.184382 5.882528 7.420704 7.153918 8.894500 8.466898 8.681411 8.911893 10.938292 10.284972 10.588739 10.970119 6.736424 6.078342 5.946959 6.473866 3.941172 5.613737 4.960193 3.731696 4.349768 0.000000 7.852765 5.293437 3.426159 8.086761 8.546544 9.057547 9.829229 10.191630 6.780538 6.246804 6.137095 3.903356 6.839235 3.448412 6.492155 2.201450 2.183036 1.093344 7.557900 8.916481 8.732234 8.924239 8.012361 8.986906 9.413926 10.684743 9.765304 10.472900 11.121968 7.305196 6.066577 6.035483 7.164294 5.697136 7.018395 4.355749 5.591308 2.550033 2.530786 0.000000 8.552877 5.355809 5.203173 3.934980 9.965168 8.571309 10.806152 10.022643 7.605971 6.149818 4.741741 5.603909 3.438562 6.652595 2.181669 7.231711 5.924028 6.920048 1.095467 3.430583 2.186103 10.211828 10.310143 7.828530 8.553036 11.763077 11.111168 10.117368 10.561552 7.729755 8.042314 6.298186 5.816259 4.852500 5.540704 7.220068 2.549388 8.146478 5.944009 7.631875 0.000000 6.727596 5.293104 6.800198 2.091671 8.073455 6.020267 8.492516 7.281857 6.284186 5.179318 4.553438 6.421630 3.318973 7.433474 3.866436 8.612908 8.040923 8.909074 3.433732 1.096459 2.187285 8.190345 8.828377 5.209257 5.757138 9.287460 9.015353 7.383144 7.462559 6.171629 7.211212 5.589200 4.188791 5.361450 4.509744 7.464421 4.958865 9.446781 8.483594 9.914610 4.354914 0.000000 8.438501 6.113783 6.848456 3.425358 9.877943 8.016364 10.427865 9.338198 7.798833 6.412842 5.401041 6.838649 3.878987 7.862117 3.439036 8.755743 7.842502 8.767263 2.194243 2.180105 1.094810 10.104328 10.459431 7.138651 7.917682 11.329180 10.806032 9.338504 9.687757 7.842091 8.527955 6.610585 5.680030 5.904962 5.812331 8.134530 4.372709 9.615378 8.066106 9.620702 2.541588 2.525860 0.000000 C17H22N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20869999999985 AuxInfo=1/0/N:19,16,21,18,7,8,15,14,20,17,5,6,9,10,11,13,12,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,17.3,18.2,19.2/rA:43NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s1;s2s9;s2;s2s3;s4s11;s12;s13;s14;s3;s16s17;s15;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3283509 0.2002509 0.1317506 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= 14535 NPrTT= 73660 LenC2= 12623 LenP2D= 39510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.53D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -878.506718320764 -878.587252121495 -0.080533800731 -878.748567575041 -0.161315453546 -878.740795502824 0.007772072217 -878.792645940265 -0.051850437441 -878.794939486625 -0.002293546359 -878.795067602531 -0.000128115907 -878.795110897463 -0.000043294932 -878.795308578658 -0.000197681195 -878.795307832687 0.000000745971 -878.795309231016 -0.000001398329 -878.795309310150 -0.000000079133 -878.795309343162 -0.000000033013 -878.795309345066 -0.000000001903 -878.795309345223 -0.000000000157 -878.795309345248 -0.000000000025 -878.795309345 16 8.743420889507e+02 -5.226292848285e+03 1.881304698926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713503. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.52D+02 1.03D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.48D+02 1.96D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.99D-01 4.04D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 7.99D-05 5.93D-04. 73 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.15D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.73D-12 8.51D-08. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 6.34D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.855 -16.197 258.712 2.078 -1.077 137.434 389.361 -50.382 457.555 2.447 -12.411 256.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4069.600S Tue May 2 12:40:43 2017 -14.01915 -13.99701 -13.98382 -13.98330 -9.96803 -9.94092 -9.93563 -9.92738 -9.92372 -9.92294 -9.92233 -9.91652 -9.91597 -9.91322 -9.91296 -9.91153 -9.91011 -9.90212 -9.89606 -9.89119 -9.89067 -0.88638 -0.86245 -0.84373 -0.82713 -0.72880 -0.72166 -0.71194 -0.70711 -0.67935 -0.65488 -0.64815 -0.61815 -0.57956 -0.56792 -0.56251 -0.54941 -0.52300 -0.51526 -0.50447 -0.47570 -0.46098 -0.44663 -0.43806 -0.43618 -0.42996 -0.42282 -0.41347 -0.40629 -0.39218 -0.38921 -0.38024 -0.37445 -0.36523 -0.35745 -0.35073 -0.34644 -0.34396 -0.33753 -0.33055 -0.32618 -0.32205 -0.31472 -0.31264 -0.30341 -0.29705 -0.28822 -0.27403 -0.25968 -0.25683 -0.24375 -0.23577 -0.20435 -0.19893 -0.16883 -0.16027 -0.06010 -0.05013 -0.04726 -0.02107 0.06956 0.07503 0.08564 0.09398 0.09708 0.09975 0.10237 0.10825 0.11173 0.11832 0.11960 0.12651 0.12770 0.12971 0.13023 0.13731 0.14068 0.14330 0.14756 0.15206 0.15781 0.16191 0.17372 0.17454 0.18143 0.18926 0.19591 0.20269 0.20819 0.20966 0.21643 0.22225 0.22642 0.23373 0.23724 0.23810 0.24567 0.24894 0.25938 0.26115 0.27029 0.27347 0.27834 0.28069 0.28452 0.28799 0.29779 0.30052 0.30609 0.32382 0.32576 0.32824 0.33244 0.33487 0.33886 0.34473 0.35111 0.35310 0.35845 0.36143 0.36811 0.37223 0.37698 0.38324 0.38860 0.39168 0.39410 0.39828 0.40235 0.40891 0.41437 0.41788 0.42395 0.43060 0.43594 0.44111 0.44649 0.45369 0.46041 0.47131 0.48502 0.48582 0.49323 0.50854 0.52104 0.54485 0.55450 0.56364 0.57144 0.57972 0.59426 0.59595 0.60553 0.61908 0.63644 0.64269 0.65558 0.66880 0.67275 0.68438 0.69142 0.70730 0.73787 0.76546 0.77095 0.81922 0.82579 0.85469 0.86906 0.88154 0.88558 0.89522 0.89785 0.90845 0.91871 0.92879 0.95241 0.95553 0.96468 0.97581 0.98857 0.99411 1.01038 1.01140 1.02587 1.04545 1.06386 1.06619 1.09718 1.11180 1.12438 1.13153 1.14185 1.14910 1.16619 1.17242 1.18250 1.19151 1.21443 1.23074 1.24292 1.29611 1.30309 1.32188 1.34142 1.40315 1.43527 1.47224 1.48201 1.51845 1.52337 1.57430 1.62650 22.32110 22.36235 22.48809 22.49247 22.50602 22.54584 22.56381 22.56696 22.59086 22.61849 22.62775 22.64235 22.64916 22.67737 22.68428 22.73504 22.74620 31.53393 31.54154 31.55167 31.59698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.079149 -0.125981 -0.114963 -0.047548 -0.360101 -0.356543 -0.441211 -0.447633 -0.381383 -0.440118 -0.516938 0.228293 0.185557 -0.307887 -0.305327 -0.194554 -0.360134 -0.216801 -0.187378 -0.361621 -0.182905 0.177345 0.226564 0.223493 0.185455 0.205056 0.228218 0.224113 0.212675 0.186453 0.240767 0.227716 0.274585 0.257876 0.230778 0.246296 0.278606 0.229678 0.229764 0.226925 0.236505 0.235940 0.229521 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 N N N N C C C C C C C C C C C C C C C C C -0.079149 -0.125981 -0.114963 -0.047548 0.043807 0.052405 -0.007938 -0.010846 0.045837 0.062183 -0.028285 0.228293 0.185557 -0.061591 -0.026721 0.035124 -0.130371 0.010124 0.049126 -0.125681 0.046616 0.00000 1.83597140e-01 -1.32409562e-01 -3.82377854e-01 2.31855220e+02 -1.61969893e+01 2.58712218e+02 2.07829861e+00 -1.07662386e+00 1.37434171e+02 -9.1438 -4.0175 -2.0728 -0.0008 0.0003 0.0005 16.9083 20.3985 25.3675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6867 20.3459 25.3552 36.2792 45.4407 49.7095 63.7459 99.1596 109.7756 134.3867 162.8406 204.7998 220.5238 228.0533 307.0047 327.1511 336.0447 389.4681 402.1489 405.0087 418.7100 451.8464 516.1063 533.8917 543.9466 602.7327 619.8552 622.0374 630.1440 646.4506 734.1567 745.0497 756.5892 767.4992 768.5296 784.4006 806.0135 832.0244 848.6380 852.4928 860.8584 899.5885 911.5695 923.7739 942.9018 944.3299 959.2092 962.4266 965.5212 968.1500 978.7703 998.8359 1008.3352 1036.3883 1038.4248 1040.9188 1064.2919 1079.4649 1088.3951 1094.1864 1096.5639 1138.9405 1145.4358 1161.7256 1165.4140 1174.3857 1191.5644 1196.5841 1220.3962 1234.3060 1238.4028 1238.5753 1244.6960 1280.4039 1290.2443 1293.8625 1298.2229 1303.3184 1314.1262 1325.9862 1333.9939 1339.7825 1350.7145 1357.0193 1385.8206 1392.6495 1417.7275 1426.8033 1444.1700 1455.4274 1463.9056 1465.9751 1479.5094 1480.3787 1484.3538 1497.7812 1508.9584 1547.9633 1562.6125 1582.1691 1598.3524 2830.8841 2839.6945 2854.2123 3001.5488 3011.9601 3021.6228 3022.7365 3023.5639 3035.6518 3043.9956 3064.0207 3068.1025 3092.7841 3098.0728 3117.6925 3125.0862 3134.2171 3137.7811 3156.9102 3166.3485 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