Gaussian 09 GINC-KIMIK2132 CBGUSER 000023446 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:18,19,17,16,6,7,10,11,14,13,5,8,15,9,12,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:40ONNNCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s8;s1s6;s1s7;s3s9;s3s8;s9;s4s14;s12;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3365.inp" -scrdir="/scratch/" chk=000023446.chk nprocshared=8 mem=31GB #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 000023446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 19 19 10 11 5 6 7 12 13 31 15 18 19 8 20 21 10 22 23 11 24 25 9 13 12 14 26 27 28 29 16 30 15 32 17 17 33 34 35 36 37 38 39 40 1.428 1.4281 1.4616 1.4696 1.4694 1.3766 1.3692 1.0107 1.4126 1.4483 1.4484 1.5056 1.098 1.0984 1.526 1.0943 1.0983 1.526 1.0978 1.0961 1.406 1.3593 1.3966 1.409 1.0948 1.0971 1.0969 1.0947 1.3993 1.0809 1.3996 1.085 1.3934 1.3979 1.0848 1.0872 1.0959 1.095 1.0959 1.096 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 12 12 13 15 15 18 2 2 2 8 8 20 2 2 2 10 10 22 2 2 2 11 11 24 5 5 9 8 8 12 1 1 1 6 6 26 1 1 1 7 7 28 3 3 9 3 3 8 9 9 15 4 4 14 12 12 17 15 15 16 4 4 4 35 35 36 4 4 4 38 38 39 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 11 6 7 7 13 31 31 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 9 13 13 12 14 14 6 26 27 26 27 27 7 28 29 28 29 29 9 16 16 8 30 30 15 32 32 14 17 17 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.8169 110.7898 110.7983 110.0367 110.184 124.8653 124.9507 120.3535 120.345 119.2984 111.8707 109.6478 110.974 107.3425 109.8417 106.9785 109.8458 112.6537 110.1251 107.1616 109.1486 107.7999 109.8222 110.3229 110.3016 109.3815 108.904 108.0709 125.5821 124.7766 109.6412 106.1298 135.1057 118.7645 110.3939 107.6257 109.5339 109.9263 111.6298 107.6097 110.3692 109.4971 107.6914 111.6418 109.9131 107.6093 107.1085 130.2303 122.6612 106.9365 120.6168 132.4466 119.2053 119.5433 121.2337 119.5312 119.688 120.7807 117.5542 121.4445 121.0009 121.0341 121.5278 117.4334 111.5301 110.8049 111.1143 109.1679 106.6393 107.4076 111.5702 110.7988 111.0859 109.1356 106.6158 107.4573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 31 31 12 12 31 31 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 2 2 20 20 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 5 5 13 13 5 5 9 9 8 8 14 14 8 8 12 12 3 3 9 9 9 9 32 32 4 4 14 14 12 12 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 6 26 27 7 28 29 8 20 21 8 20 21 10 22 23 10 22 23 11 24 25 11 24 25 9 16 9 16 8 30 8 30 14 17 14 17 35 36 37 35 36 37 38 39 40 38 39 40 9 13 9 13 9 13 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 12 14 12 14 3 30 3 30 3 16 3 16 15 32 15 32 17 33 17 33 4 17 4 17 16 34 16 34 15 34 15 34 -59.725 -179.7005 63.5854 59.7737 -63.5103 179.7591 -59.9977 -178.9688 63.0663 177.5744 58.6033 -59.3616 -179.4821 61.1405 -59.2393 -56.6117 -175.9891 63.6311 179.5248 58.8825 -60.4389 56.6594 -63.9828 176.6957 -0.0002 -179.9941 179.9967 0.0028 0.004 179.9951 -179.9929 -0.0018 -149.9796 29.9983 29.3762 -150.6459 42.1392 -79.6966 160.9764 -137.2233 100.9408 -18.3861 41.7154 -80.1027 160.5306 -138.922 99.2599 -20.1069 -45.0618 135.0093 75.2643 -104.6647 -168.765 11.306 57.9373 176.5178 -64.1469 -179.3776 -60.7972 58.5382 -62.8962 55.6843 175.0196 -58.0379 63.9903 -176.6758 63.1717 -174.8 -55.4662 -178.9206 -56.8924 62.4415 -179.9318 0.0608 0.0062 179.9989 179.9323 -0.0572 -0.0063 -179.9959 -0.0036 179.9909 -179.9977 -0.0032 179.9895 -1.5223 -0.0186 178.4697 -179.9831 -0.1897 0.0238 179.8172 179.997 0.0194 1.5351 -178.4425 -179.9757 0.8351 0.0019 -179.1873 -0.023 179.1983 -179.8173 -0.596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11087 LenP2D= 35753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.28D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00405 0.00755 0.00841 0.01002 0.01028 0.01076 0.01390 0.01555 0.01645 0.01960 0.01994 0.02026 0.02040 0.02072 0.02075 0.02106 0.02125 0.02144 0.02180 0.02289 0.02395 0.03239 0.03332 0.04454 0.04891 0.05016 0.05147 0.05582 0.05691 0.06288 0.06327 0.06573 0.07191 0.07248 0.07384 0.07512 0.08563 0.08880 0.08986 0.09257 0.10069 0.10901 0.11585 0.11676 0.13215 0.13348 0.15035 0.15506 0.15915 0.15961 0.15987 0.16000 0.16002 0.16009 0.16017 0.16027 0.16104 0.16246 0.16394 0.18155 0.21322 0.22163 0.22361 0.23253 0.23654 0.24274 0.24524 0.24929 0.25038 0.25312 0.28425 0.29838 0.30393 0.32091 0.32203 0.33844 0.33862 0.33912 0.33927 0.33998 0.34024 0.34113 0.34127 0.34136 0.34152 0.34193 0.34254 0.34275 0.34305 0.34332 0.34552 0.34694 0.35285 0.35422 0.35468 0.35853 0.36736 0.37443 0.38493 0.39108 0.40165 0.40220 0.41190 0.41730 0.44058 0.44999 0.45781 0.45861 0.45972 0.47480 0.47740 0.50799 0.53081 RFO step: Lambda=-2.67299995D-07. 1 2 3 0.00177348 0.00000172 0.00000000 0.00000129 0.00000071 0.00000071 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 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 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 2.78790 2.78117 2.81521 2.80358 2.80255 2.65636 2.64602 1.92132 2.66222 2.76691 2.76647 2.84687 2.09756 2.11981 2.90214 2.08779 2.11741 2.90620 2.11795 2.09289 2.75163 2.63936 2.71468 2.67858 2.08348 2.10083 2.10182 2.08428 2.66367 2.05801 2.69107 2.06347 2.72675 2.65828 2.07141 2.06617 2.09931 2.09880 2.08266 2.09866 2.09962 2.08269 1.91280 1.97669 1.95618 1.92718 1.90043 2.19147 2.19127 2.10251 2.08503 2.09537 1.97588 1.85465 1.94488 1.92000 1.90373 1.86075 1.91327 1.89816 1.94393 1.91613 1.90677 1.88531 1.91574 1.94880 1.90360 1.90197 1.91051 1.88271 2.22061 2.19849 1.86271 1.87070 2.31814 2.09430 1.94376 1.83900 1.91346 1.94361 1.90754 1.91550 1.94286 1.91396 1.84167 1.90750 1.94253 1.91441 1.87482 2.29113 2.11723 1.91610 2.11424 2.25281 2.08579 2.06903 2.12803 2.10988 2.09619 2.07710 2.06399 2.12570 2.09349 2.12790 2.09062 2.06465 1.95912 1.95673 1.90896 1.87885 1.87903 1.87779 1.95195 1.95466 1.91269 1.87471 1.88301 1.88409 -1.00580 -3.11546 1.10752 1.00261 -1.11040 3.11212 -1.05201 3.12183 1.10157 3.03657 0.92722 -1.09304 3.06307 0.96798 -1.10779 -1.01009 -3.10518 1.10224 -3.05283 1.11922 -0.95980 1.00894 -1.10219 3.10198 -0.00330 3.14032 -3.13993 0.00369 0.00574 3.13990 -3.14082 -0.00666 -3.12909 0.01939 -0.01271 3.13578 1.05400 -1.06345 3.13840 -2.06224 2.10350 0.02216 1.04606 -1.05941 3.13338 -2.12063 2.05708 -0.03332 -0.91818 2.28748 1.15376 -1.92376 -3.09425 0.11142 1.01348 3.06067 -1.10329 3.09756 -1.13843 0.98080 -1.12116 0.92603 3.04526 -1.01074 1.10604 -3.06000 1.12840 -3.03800 -0.92086 -3.09957 -0.98278 1.13436 -3.08385 0.06885 0.00360 -3.12688 3.08261 -0.05080 -0.00573 -3.13913 -0.00021 3.13961 3.13198 -0.01140 3.13931 0.02494 0.00997 -3.10440 -3.13988 0.00018 0.00398 -3.13915 -3.13637 -0.00159 -0.02296 3.11182 3.12894 -0.00740 -0.00590 3.14095 0.00466 3.14107 -3.13543 0.00098 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00005 0.00000 -0.00018 0.00005 0.00009 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00013 -0.00001 0.00014 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00008 -0.00010 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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-0.00004 0.00039 0.00026 0.00069 -0.00040 -0.00113 0.00161 0.00088 0.00074 0.00077 0.00064 -0.00127 -0.00124 -0.00137 0.00026 0.00032 0.00044 0.00225 0.00231 0.00243 0.00084 0.00108 0.00076 0.00100 0.00081 0.00104 0.00004 0.00001 0.00007 0.00005 0.00002 0.00009 0.00016 0.00013 0.00020 -0.00025 -0.00024 -0.00016 -0.00025 -0.00024 -0.00016 -0.00016 -0.00016 -0.00008 0.00022 0.00042 0.00001 0.00021 -0.00017 -0.00065 0.00002 -0.00046 -0.00004 0.00020 -0.00021 0.00003 -0.00001 -0.00028 0.00020 -0.00007 -0.00004 0.00041 -0.00034 0.00011 -0.00084 -0.00012 -0.00056 0.00016 0.00051 0.00036 -0.00020 -0.00035 0.00043 0.00057 -0.00001 0.00013 0.00008 0.00010 0.00022 0.00024 0.00007 -0.00002 -0.00012 -0.00002 -0.00044 0.00010 0.00019 -0.00007 -0.00003 -0.00007 -0.00012 0.00001 -0.00013 -0.00005 -0.00013 -0.00003 0.00005 -0.00003 -0.00013 0.00000 0.00000 -0.00008 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00004 0.00004 -0.00006 -0.00011 0.00012 -0.00016 -0.00010 0.00017 -0.00031 0.00011 -0.00010 -0.00003 0.00001 0.00002 -0.00015 0.00000 0.00021 -0.00008 -0.00006 -0.00006 0.00021 0.00002 -0.00002 -0.00007 -0.00011 -0.00015 0.00005 0.00016 0.00013 -0.00024 0.00005 -0.00007 0.00015 0.00004 0.00008 0.00029 -0.00025 -0.00007 0.00000 -0.00015 0.00014 -0.00003 -0.00017 -0.00001 0.00014 0.00003 0.00003 0.00000 -0.00004 -0.00019 -0.00002 0.00015 0.00009 0.00003 0.00010 -0.00013 0.00006 0.00006 -0.00012 -0.00004 -0.00029 0.00034 0.00024 -0.00015 -0.00008 0.00005 0.00010 -0.00014 0.00005 -0.00003 -0.00002 0.00007 -0.00012 0.00000 -0.00010 -0.00019 0.00034 0.00027 -0.00033 0.00001 -0.00007 -0.00014 0.00026 0.00031 0.00026 0.00032 -0.00012 -0.00007 -0.00005 -0.00135 -0.00152 -0.00143 -0.00105 -0.00122 -0.00113 -0.00028 -0.00024 -0.00023 -0.00046 -0.00042 -0.00041 0.00012 0.00006 -0.00003 0.00053 0.00047 0.00038 0.00003 -0.00010 -0.00050 -0.00062 -0.00004 0.00039 0.00049 0.00092 -0.00309 -0.00360 -0.00036 -0.00086 0.00303 0.00320 0.00285 0.00029 0.00045 0.00010 0.00171 0.00184 0.00172 0.00442 0.00455 0.00443 0.00130 0.00187 0.00132 0.00189 0.00142 0.00199 -0.00008 -0.00021 -0.00006 -0.00022 -0.00036 -0.00021 0.00005 -0.00008 0.00007 -0.00022 -0.00028 -0.00008 -0.00022 -0.00028 -0.00008 -0.00001 -0.00007 0.00013 0.00047 0.00087 -0.00002 0.00038 -0.00042 -0.00090 0.00004 -0.00044 0.00000 0.00010 -0.00035 -0.00024 0.00001 -0.00034 0.00045 0.00010 -0.00007 0.00027 -0.00021 0.00013 -0.00073 -0.00023 -0.00038 0.00013 0.00028 0.00031 -0.00022 -0.00019 0.00044 0.00040 0.00011 0.00007 2.78798 2.78127 2.81543 2.80382 2.80262 2.65634 2.64590 1.92131 2.66178 2.76701 2.76666 2.84680 2.09753 2.11974 2.90202 2.08780 2.11728 2.90615 2.11783 2.09286 2.75168 2.63933 2.71456 2.67858 2.08348 2.10076 2.10176 2.08426 2.66370 2.05801 2.69108 2.06347 2.72677 2.65823 2.07141 2.06622 2.09935 2.09874 2.08255 2.09878 2.09946 2.08259 1.91297 1.97637 1.95629 1.92708 1.90040 2.19148 2.19129 2.10236 2.08502 2.09558 1.97580 1.85459 1.94482 1.92021 1.90375 1.86073 1.91320 1.89805 1.94378 1.91618 1.90693 1.88543 1.91549 1.94884 1.90353 1.90212 1.91054 1.88280 2.22090 2.19824 1.86264 1.87070 2.31799 2.09444 1.94373 1.83883 1.91344 1.94375 1.90758 1.91553 1.94286 1.91392 1.84147 1.90749 1.94268 1.91451 1.87485 2.29123 2.11711 1.91616 2.11430 2.25270 2.08576 2.06874 2.12837 2.11012 2.09603 2.07702 2.06404 2.12580 2.09335 2.12795 2.09059 2.06463 1.95919 1.95660 1.90896 1.87875 1.87884 1.87813 1.95223 1.95433 1.91270 1.87464 1.88287 1.88435 -1.00549 -3.11519 1.10784 1.00250 -1.11047 3.11207 -1.05335 3.12031 1.10014 3.03552 0.92600 -1.09417 3.06279 0.96774 -1.10802 -1.01055 -3.10560 1.10183 -3.05272 1.11928 -0.95982 1.00947 -1.10172 3.10236 -0.00327 3.14022 -3.14043 0.00307 0.00570 3.14030 -3.14034 -0.00574 -3.13218 0.01579 -0.01306 3.13491 1.05703 -1.06025 3.14125 -2.06195 2.10396 0.02226 1.04777 -1.05757 3.13510 -2.11621 2.06164 -0.02888 -0.91688 2.28935 1.15507 -1.92187 -3.09282 0.11341 1.01340 3.06045 -1.10335 3.09734 -1.13879 0.98059 -1.12111 0.92595 3.04533 -1.01096 1.10576 -3.06008 1.12818 -3.03828 -0.92094 -3.09958 -0.98285 1.13449 -3.08338 0.06973 0.00358 -3.12650 3.08218 -0.05170 -0.00569 -3.13957 -0.00021 3.13971 3.13163 -0.01163 3.13932 0.02460 0.01043 -3.10429 -3.13994 0.00045 0.00377 -3.13902 -3.13710 -0.00182 -0.02333 3.11195 3.12921 -0.00709 -0.00612 3.14077 0.00510 3.14147 -3.13532 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000025 0.008579 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.973689e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 19 19 10 11 5 6 7 12 13 31 15 18 19 8 20 21 10 22 23 11 24 25 9 13 12 14 26 27 28 29 16 30 15 32 17 17 33 34 35 36 37 38 39 40 1.4753 1.4717 1.4897 1.4836 1.483 1.4057 1.4002 1.0167 1.4088 1.4642 1.464 1.5065 1.11 1.1218 1.5357 1.1048 1.1205 1.5379 1.1208 1.1075 1.4561 1.3967 1.4365 1.4174 1.1025 1.1117 1.1122 1.103 1.4096 1.0891 1.4241 1.0919 1.4429 1.4067 1.0961 1.0934 1.1109 1.1106 1.1021 1.1106 1.1111 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 10 5 5 6 12 12 13 15 15 18 2 2 2 8 8 20 2 2 2 10 10 22 2 2 2 11 11 24 5 5 9 8 8 12 1 1 1 6 6 26 1 1 1 7 7 28 3 3 9 3 3 8 9 9 15 4 4 14 12 12 17 15 15 16 4 4 4 35 35 36 4 4 4 38 38 39 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 11 6 7 7 13 31 31 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 9 13 13 12 14 14 6 26 27 26 27 27 7 28 29 28 29 29 9 16 16 8 30 30 15 32 32 14 17 17 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 109.5955 113.2558 112.0806 110.4193 108.8866 125.5619 125.5508 120.4649 119.4634 120.056 113.2095 106.2638 111.4336 110.0081 109.0755 106.6132 109.6222 108.7564 111.3792 109.7861 109.2498 108.0202 109.7637 111.6577 109.0684 108.9746 109.4639 107.8715 127.2314 125.964 106.7255 107.1832 132.8196 119.9944 111.3691 105.3668 109.633 111.3608 109.2942 109.7498 111.3175 109.6619 105.5196 109.2918 111.299 109.6877 107.4191 131.2722 121.3086 109.7846 121.137 129.0768 119.5071 118.5468 121.927 120.8873 120.1027 119.0089 118.258 121.7937 119.9482 121.9194 119.7839 118.296 112.2492 112.1121 109.3751 107.6504 107.6604 107.5894 111.8387 111.9936 109.5892 107.4128 107.8884 107.9503 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 31 31 12 12 31 31 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 2 2 20 20 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 5 5 13 13 5 5 9 9 8 8 14 14 8 8 12 12 3 3 9 9 9 9 32 32 4 4 14 14 12 12 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 6 26 27 7 28 29 8 20 21 8 20 21 10 22 23 10 22 23 11 24 25 11 24 25 9 16 9 16 8 30 8 30 14 17 14 17 35 36 37 35 36 37 38 39 40 38 39 40 9 13 9 13 9 13 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 12 14 12 14 3 30 3 30 3 16 3 16 15 32 15 32 17 33 17 33 4 17 4 17 16 34 16 34 15 34 15 -57.6279 -178.5025 63.456 57.4455 -63.621 178.3115 -60.2755 178.8675 63.1152 173.9826 53.1257 -62.6266 175.501 55.4612 -63.4715 -57.8739 -177.9138 63.1536 -174.9145 64.1267 -54.9922 57.8079 -63.1509 177.7302 -0.1891 179.9269 -179.9045 0.2115 0.3287 179.9031 -179.9559 -0.3814 -179.2837 1.111 -0.728 179.6667 60.3895 -60.931 179.8171 -118.1577 120.5219 1.2699 59.9349 -60.6995 179.5294 -121.5034 117.8622 -1.9088 -52.6081 131.0631 66.1055 -110.2233 -177.2874 6.3838 58.0678 175.3633 -63.2138 177.4772 -65.2273 56.1955 -64.2377 53.0578 174.4806 -57.9112 63.3717 -175.325 64.6524 -174.0647 -52.7614 -177.5921 -56.3092 64.9941 -176.6915 3.945 0.2065 -179.157 176.6204 -2.9104 -0.3281 -179.8589 -0.0118 179.8861 179.4491 -0.653 179.8692 1.429 0.5713 -177.8689 -179.9016 0.0106 0.2279 -179.8599 -179.7008 -0.0913 -1.3152 178.2943 179.2748 -0.424 -0.3379 179.9634 0.2669 179.97 -179.6469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 AuxInfo=1/0/N:18,19,17,16,6,7,10,11,14,13,5,8,15,9,12,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:40ONNNCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s8;s1s6;s1s7;s3s9;s3s8;s9;s4s14;s12;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846251 0.000000 6.958690 4.551079 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2.763908 4.612649 1.399574 0.000000 7.587638 5.407387 2.518220 3.714451 4.987889 5.450396 6.840101 3.585803 2.453096 6.366779 7.563209 1.399292 3.621664 2.830305 2.429796 0.000000 7.470297 5.489351 3.722896 2.426254 5.355662 5.630002 6.847158 4.173368 2.800330 6.282015 7.367407 2.391999 4.597295 2.428249 1.393404 1.397853 0.000000 8.236372 6.700504 6.429185 1.448267 6.942533 7.102239 7.731514 6.216831 4.862954 7.292213 7.891233 5.060960 7.032596 3.703168 2.482042 4.280873 2.905452 0.000000 5.988307 4.983831 6.343506 1.448428 5.674852 5.355800 5.795516 5.395348 4.288903 5.208464 5.648159 5.068897 6.518191 2.902611 2.482076 4.871087 3.701307 2.499697 0.000000 4.807869 2.102595 4.153491 5.697616 1.097987 3.366219 2.647718 2.111375 2.970567 4.551675 4.061428 4.115547 3.120962 3.470057 4.822732 5.325984 5.592489 6.904621 5.741939 0.000000 4.388120 2.119438 3.974958 6.709681 1.098433 2.703713 2.674051 2.143833 3.458948 4.101300 4.082363 4.360156 2.663485 4.326366 5.680348 5.722008 6.256611 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0.000000 7.764103 5.693351 3.779721 2.470994 5.440858 5.961324 7.015494 4.250003 2.822075 6.590232 7.550365 2.417264 4.644788 2.470410 1.442932 1.406704 0.000000 8.389805 6.933139 6.531890 1.464187 7.123871 7.329970 7.945084 6.359983 4.948295 7.439397 8.043043 5.127029 7.146203 3.804949 2.494024 4.281055 2.874980 0.000000 6.369600 5.145252 6.434257 1.463951 5.629033 5.778737 5.852497 5.377995 4.277845 5.723939 5.801400 5.144611 6.538706 2.860417 2.481263 4.972671 3.808182 2.536557 0.000000 4.841609 2.092272 4.292376 5.696057 1.109981 3.404764 2.612901 2.155431 3.018301 4.559280 4.013427 4.214002 3.241325 3.459268 4.833447 5.403201 5.636067 7.102477 5.482022 0.000000 4.586707 2.167720 4.053005 6.819593 1.121755 2.799716 2.774339 2.152313 3.536733 4.223304 4.209298 4.452487 2.697021 4.399979 5.783467 5.821195 6.358807 8.202817 6.747142 1.789519 0.000000 3.436752 2.115594 3.968999 5.517198 2.689737 1.104812 3.388822 2.602822 3.022683 2.174358 3.858699 3.846835 3.296704 3.509792 4.599147 4.866546 5.163722 6.775203 5.572114 3.693308 3.106669 0.000000 2.776699 2.160675 5.083231 7.054433 2.799642 1.120488 2.741555 3.443930 4.378237 2.179140 3.308083 5.280138 4.019274 4.939955 6.191002 6.466219 6.840773 8.394719 6.879612 3.775066 2.650459 1.800560 0.000000 2.774796 2.163894 6.381481 7.511553 2.787666 2.745678 1.120773 4.211746 5.212795 3.308341 2.177640 6.444331 5.134178 5.481377 6.869670 7.662192 7.828248 8.967880 6.946404 3.040139 2.626811 3.755116 2.574201 0.000000 3.434247 2.121130 6.336080 6.429898 2.669618 3.393890 1.107507 4.050774 4.717271 3.857725 2.174111 6.096365 5.253085 4.643471 5.972663 7.167358 7.099089 7.886837 5.705617 2.331062 3.074184 4.218509 3.755563 1.801264 0.000000 2.062555 3.435024 6.510058 6.850882 4.660824 2.192615 3.849688 5.064342 5.391094 1.102532 3.333455 6.293279 5.821351 5.425448 6.353593 7.115871 7.129621 8.040523 6.523231 5.505263 4.924443 2.565677 2.487727 4.094879 4.890774 0.000000 2.124741 2.738322 6.106410 5.257206 4.100608 2.173173 3.279336 4.468464 4.448964 1.111714 2.684786 5.548634 5.538179 4.084335 4.955177 6.230342 5.962061 6.495045 4.769117 4.712603 4.744962 2.480521 3.097394 3.996237 4.074270 1.811035 0.000000 2.122406 2.743984 7.188416 5.839559 4.095681 3.284900 2.175410 5.065898 5.248275 2.685932 1.112237 6.632114 6.367117 4.707156 5.756793 7.426390 7.039639 7.199201 4.865567 4.172403 4.734438 4.078653 3.998519 3.096866 2.479742 3.671199 2.481091 0.000000 2.061834 3.437511 8.132116 7.590255 4.647123 3.852594 2.194053 5.917652 6.468851 3.335995 1.102952 7.835860 7.082270 6.201712 7.385928 8.810814 8.601738 8.977752 6.638811 4.720729 4.900764 4.891643 4.093976 2.482883 2.562035 4.112967 3.673082 1.811115 0.000000 6.613081 4.172484 2.173396 7.103697 2.991821 4.248728 5.264903 2.248203 3.358340 5.764268 6.543281 3.311472 1.089054 4.738226 5.767110 4.656744 5.706898 8.235256 7.567222 3.659905 2.664951 3.807774 4.104775 5.205603 5.594604 6.178331 6.155444 6.913589 7.382372 0.000000 8.097389 5.654753 1.016720 6.383716 4.674244 5.630185 7.017971 3.264609 3.274238 6.938759 8.095835 2.161492 2.156335 4.560853 4.980476 2.935992 4.298186 7.147966 7.302568 5.222822 4.849170 4.781500 5.837953 7.257286 7.302316 7.270473 6.994498 8.177975 9.083931 2.556656 0.000000 4.861775 2.831561 4.453458 2.739400 3.110590 3.641817 3.824730 2.931088 2.163509 4.114979 4.280176 3.451802 4.213561 1.091943 2.205661 3.968951 3.476495 4.197745 2.533946 3.101760 4.227907 3.466377 4.657895 4.812434 3.796147 5.029782 3.515791 3.715414 5.258569 5.171773 5.435297 0.000000 8.842997 6.583683 2.916986 4.642281 5.987237 6.650267 8.015826 4.521015 3.483361 7.564415 8.779221 2.194644 4.228780 3.973783 3.479905 1.096145 2.172529 4.900402 5.940917 6.342161 6.627898 5.695729 7.274903 8.609536 8.196362 7.945013 7.184685 8.491469 9.848239 5.090323 2.905152 5.065027 0.000000 8.672141 6.733557 4.695891 2.706118 6.529032 6.961401 8.032646 5.340172 3.915440 7.483515 8.481781 3.402808 5.671821 3.461138 2.201103 2.152307 1.093371 2.506234 4.164186 6.695452 7.452173 6.143775 7.860832 8.876739 8.099679 7.973283 6.779421 7.899571 9.527004 6.714167 5.072922 4.387783 2.472238 0.000000 9.195228 7.473810 6.551472 2.147026 7.460455 7.971012 8.511840 6.602912 5.178020 8.242985 8.764979 5.177065 7.274762 4.179769 2.837802 4.203869 2.875527 1.110909 3.278175 7.353816 8.516411 7.384821 8.997179 9.507791 8.367230 8.881467 7.358386 7.956834 9.696472 8.352690 7.085075 4.696704 4.687365 2.319060 0.000000 8.575739 7.256147 6.545110 2.145137 7.488864 7.437523 8.365843 6.608787 5.182603 7.500244 8.414956 5.171948 7.273340 4.186412 2.839196 4.192478 2.865966 1.110637 3.290783 7.619965 8.526495 6.770185 8.479287 9.349952 8.441854 7.963885 6.560125 7.618855 9.395624 8.351169 7.074054 4.697224 4.669834 2.299624 1.793276 0.000000 8.681604 7.475392 7.551824 2.104551 7.801702 7.910852 8.346217 7.188714 5.827584 7.850035 8.287200 6.146886 8.077719 4.568723 3.398923 5.367920 3.961404 1.102095 2.573219 7.715943 8.906229 7.457784 9.008146 9.415174 8.239922 8.465804 6.837265 7.350295 9.149534 9.163954 8.207011 4.746182 6.002394 3.594852 1.786503 1.785474 0.000000 5.383557 4.505728 6.383486 2.141514 5.240745 4.985319 5.174957 5.128702 4.182507 4.742033 4.942422 5.183071 6.347035 2.835942 2.811619 5.196139 4.176030 3.293675 1.110561 5.240418 6.326381 4.852621 6.100474 6.266083 5.186252 5.512072 3.739477 3.998688 5.805236 7.331033 7.290633 2.296878 6.204769 4.661649 4.172001 3.786807 3.362274 0.000000 6.368403 4.897187 6.407123 2.143812 5.245247 5.790905 5.461740 5.155530 4.204155 5.885105 5.569522 5.202307 6.375626 2.858045 2.819446 5.207106 4.179268 3.273761 1.111071 4.895058 6.356276 5.711694 6.841507 6.550755 5.122054 6.803801 5.046331 4.664004 6.333128 7.361029 7.314081 2.348709 6.214360 4.657611 3.744320 4.168250 3.340141 1.790623 0.000000 7.085756 6.139532 7.482145 2.107056 6.695888 6.739682 6.734099 6.479984 5.363652 6.522990 6.520888 6.160595 7.633384 3.948007 3.392991 5.849685 4.577971 2.577269 1.102111 6.512093 7.811315 6.562880 7.849867 7.845733 6.554047 7.278714 5.506445 5.504476 7.275682 8.666587 8.321961 3.620655 6.748530 4.716739 3.351437 3.355194 2.135703 1.788829 1.789945 0.000000 0.4841045 0.2530218 0.1845597 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 61887 LenC2= 11010 LenP2D= 35306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -822.219627130106 -822.303135930971 -0.083508800865 -822.467216820727 -0.164080889756 -822.081057837407 0.386158983320 -822.478344983726 -0.397287146318 -822.522068466241 -0.043723482516 -822.522403739642 -0.000335273400 -822.522423531549 -0.000019791907 -822.522428738577 -0.000005207029 -822.522166667808 0.000262070770 -822.522167064881 -0.000000397074 -822.522166947996 0.000000116886 -822.522167265023 -0.000000317027 -822.522167271425 -0.000000006402 -822.522167272024 -0.000000000599 -822.522167272073 -0.000000000049 -822.522167272097 -0.000000000024 -822.522167272 17 8.198106802516e+02 -4.852411979598e+03 1.741909447735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.20806959e-01 -5.72800142e-01 -1.56532615e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 7 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 -0.029210109 0.008567268 0.015144337 0.005837885 0.005075468 -0.001391027 0.023317840 -0.029650318 0.014111195 -0.000375864 -0.002407792 0.002637651 0.018252146 -0.003219149 -0.003891020 0.003410848 0.011931798 0.006805919 0.005724760 0.010551101 -0.001636579 -0.055013750 0.016622953 -0.021988616 0.006479427 0.026622771 -0.002175206 0.007802898 -0.008962500 0.008540924 -0.004225240 -0.000895943 -0.014309795 0.024926560 -0.008120873 0.011611907 -0.002741647 -0.021217339 0.003547715 -0.012058136 -0.000570145 -0.004282380 -0.010277506 0.031688851 -0.011758570 0.002742598 -0.000859006 -0.000230247 0.023390872 -0.022892922 0.011257781 0.001082294 0.001476426 0.002626529 0.000086739 0.001204188 -0.003580276 -0.003578734 0.005178911 -0.007717831 -0.008950574 -0.011425941 0.000589406 0.007942217 -0.003932662 -0.003414225 -0.009531171 -0.009453032 0.004407115 -0.012137744 -0.008002405 0.000508261 0.003050806 -0.000502207 -0.006844216 -0.004159943 -0.000487811 0.005191591 0.010296680 0.004585329 -0.002839068 0.009652654 0.004964687 -0.004041723 -0.006802057 0.001257920 0.000272959 -0.005333450 -0.001678843 -0.001331092 0.003497708 -0.004393735 0.002061710 -0.004109663 0.002925634 -0.000718061 0.005772223 -0.003950212 0.003163952 0.003580453 0.004588743 0.000737075 0.003948586 -0.005656192 -0.002965250 0.011507190 0.001230190 0.007049299 -0.002188001 0.005110188 -0.001750237 -0.005786016 -0.003607544 0.003534772 -0.010291637 0.004009045 -0.007643329 0.004467856 0.004295098 0.000708648 0.055013750 0.010970899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.545779888627 -822.545837719320 -0.000057830693 -822.545533684464 0.000304034856 -822.545531351404 0.000002333061 -822.545534672598 -0.000003321194 -822.545534634020 0.000000038578 -822.545534723512 -0.000000089492 -822.545534726082 -0.000000002570 -822.545534726229 -0.000000000147 -822.545534726308 -0.000000000079 -822.545534726286 0.000000000022 -822.545534726 11 8.184299028434e+02 -4.791820207749e+03 1.712450073810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85935 0.94981 0.90135 1.10546 1.30837 0.98649 0.34035 0.46131 0.20450 1.15943 0.83086 0.83207 0.75697 1.04428 1.06039 0.89868 0.22649 0.24839 0.03598 1.15911 0.83118 0.82473 0.72035 0.99365 0.98918 1.14067 0.15026 0.16409 0.42810 1.15904 0.83127 0.80236 0.70709 0.95077 0.94362 1.20919 0.06784 0.09944 0.40053 1.17431 0.81412 0.72832 0.68169 0.88971 0.84972 0.90299 0.12771 0.15884 0.17579 1.17431 0.81419 0.73256 0.61651 0.94521 0.89585 0.80011 0.18800 0.11304 0.06103 1.17433 0.81420 0.73351 0.60611 0.84377 0.89191 0.90106 0.12635 0.09831 0.14711 1.17427 0.81397 0.74240 0.38284 0.88798 0.88947 0.84511 -0.17715 -0.14653 0.20928 1.17431 0.81374 0.74589 0.51229 0.88473 0.92417 0.81430 -0.09699 -0.05777 0.16849 1.17442 0.81414 0.74516 0.61320 0.79546 0.88977 0.89911 0.11636 0.11882 0.15860 1.17441 0.81414 0.74383 0.61437 0.95797 0.90656 0.72031 0.19406 0.13505 0.05703 1.17428 0.81397 0.75481 0.31093 0.93859 0.80601 0.86172 -0.06522 0.00420 0.18134 1.17435 0.81415 0.75053 0.52745 0.80959 0.96050 0.82836 0.16050 0.18224 0.24975 1.17425 0.81393 0.73765 0.59667 0.90544 0.91603 0.82663 0.15222 0.16889 0.28503 1.17440 0.81404 0.76124 0.32442 0.92549 0.82437 0.81786 -0.15377 -0.08195 0.16414 1.17432 0.81412 0.74284 0.54341 0.90287 0.92059 0.80907 0.08447 0.12253 0.24944 1.17432 0.81412 0.74449 0.54825 0.90839 0.90225 0.81829 0.14938 0.03302 0.26770 1.17426 0.81439 0.73298 0.70062 0.81549 0.92705 0.94102 0.11244 0.21673 0.21260 1.17426 0.81439 0.73333 0.70089 0.87942 0.87471 0.92949 0.15655 0.18016 0.20588 0.51329 0.26941 0.51155 0.30241 0.51123 0.25017 0.50951 0.30260 0.50926 0.30418 0.51379 0.27972 0.51611 0.27247 0.51179 0.29512 0.51216 0.30137 0.51613 0.27333 0.51564 0.21663 0.49532 0.20685 0.51411 0.21367 0.51607 0.26486 0.51859 0.24848 0.51142 0.26266 0.51158 0.26215 0.51373 0.27355 0.51114 0.25902 0.51108 0.26025 0.51403 0.27435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N 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 -0.249429 -0.093526 -0.401332 -0.171145 -0.503204 -0.340815 -0.336649 0.378357 0.116841 -0.325041 -0.317719 0.219385 -0.457400 -0.576749 0.429743 -0.363660 -0.360203 -0.647576 -0.649076 0.217304 0.186040 0.238601 0.187882 0.186554 0.206485 0.211424 0.193087 0.186463 0.210545 0.267732 0.297830 0.272218 0.219076 0.232933 0.225919 0.226268 0.212721 0.229839 0.228667 0.211611 0.00000 8.82363060e-01 -4.10946557e-01 -2.39340367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2427 -1.0445 -0.6083 2.5477 -115.3234 -93.2137 -115.2158 6.7028 10.3739 -7.1838 -7.4058 14.7039 -7.2981 6.7028 10.3739 -7.1838 108.8546 -63.1449 4.6068 50.5952 -23.3588 -24.2722 -9.9453 -5.2625 3.0892 3.6620 -5129.7618 -2098.3945 -536.9025 109.6864 277.7374 -40.8910 -63.0833 20.7635 23.4052 -1148.8840 -944.8556 -534.3323 -86.0261 65.0512 -15.6759 0 -822.5455347 4.564E-9 3.528E-5 -5.506023,10.9320018,-5.4259788,4.9833713,7.7127156,-5.3409589 C01 [X(C15H21N3O1)] 0.8823631 -0.4109466 -0.2393404 @ -0.000036401 0.000005996 0.000016702 -0.000027686 0.000059291 -0.000034343 -0.000053817 0.000011424 0.000008958 0.000050563 -0.000138523 -0.000093637 0.000015670 -0.000073841 -0.000034419 -0.000041292 -0.000027245 0.000050957 -0.000021912 -0.000016306 0.000002384 -0.000014112 0.000057870 0.000024119 0.000072080 -0.000049128 0.000004597 0.000083374 -0.000022871 0.000023638 0.000031652 0.000023280 -0.000065557 -0.000059007 -0.000021134 -0.000042764 0.000054365 -0.000000441 -0.000035019 -0.000009945 0.000031447 0.000022036 0.000006553 0.000125812 0.000014946 0.000002329 0.000021477 0.000020674 -0.000016682 0.000003273 -0.000030487 0.000041264 0.000002874 0.000117085 -0.000070267 0.000042365 -0.000042423 -0.000013369 -0.000002118 0.000006555 0.000015639 0.000023400 0.000007189 0.000001207 0.000000604 -0.000006019 0.000015473 0.000029365 -0.000015639 0.000020606 0.000026688 0.000002072 0.000000012 0.000000170 0.000008927 -0.000009886 0.000009499 -0.000002052 -0.000020922 -0.000012681 0.000001733 -0.000010082 -0.000012425 0.000014434 0.000000375 0.000006521 0.000019750 -0.000014254 0.000014026 0.000020086 0.000003983 -0.000000200 -0.000024255 -0.000011542 -0.000026126 -0.000000611 0.000004392 0.000011220 -0.000007853 0.000018448 0.000008282 0.000009200 0.000005452 -0.000001743 0.000003374 0.000013274 -0.000029290 -0.000005694 0.000006948 -0.000055264 -0.000019560 -0.000018221 0.000019554 0.000014346 -0.000006726 -0.000009679 0.000036290 -0.000007533 -0.000035422 0.000010278 238.1799999999999 AuxInfo=1/0/N:18,19,17,16,6,7,10,11,14,13,5,8,15,9,12,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:40ONNNCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s8;s1s6;s1s7;s3s9;s3s8;s9;s4s14;s12;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000023446 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:18,19,17,16,6,7,10,11,14,13,5,8,15,9,12,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:40ONNNCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s8;s1s6;s1s7;s3s9;s3s8;s9;s4s14;s12;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4622.inp" -scrdir="/scratch/" chk=000023446-Freq.chk nprocshared=8 mem=31GB #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 000023446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000062 0.053376 0.020060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.685393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.3946623259 232 540 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:18,19,17,16,6,7,10,11,14,13,5,8,15,9,12,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:40ONNNCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s8;s1s6;s1s7;s3s9;s3s8;s9;s4s14;s12;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902093 0.000000 7.209031 4.695211 0.000000 7.057717 5.495660 5.627280 0.000000 4.318147 1.489744 3.744642 5.723808 0.000000 2.487190 1.483592 4.775163 5.984553 2.483083 0.000000 2.485304 1.483047 6.070797 6.488105 2.465727 2.436339 0.000000 5.254181 2.501561 2.288069 5.087649 1.506498 3.004698 3.816393 0.000000 5.735585 3.184186 2.290989 3.749988 2.654089 3.642703 4.562671 1.456099 0.000000 1.475292 2.467757 6.084269 6.155840 3.822148 1.535746 2.867037 4.375466 4.701204 0.000000 1.471732 2.471232 7.138035 6.644789 3.814450 2.870107 1.537893 4.964962 5.440873 2.408081 0.000000 6.944052 4.480020 1.405685 4.245452 3.795305 4.681910 5.899740 2.328052 1.436548 5.777007 6.793958 0.000000 6.282435 3.698179 1.400214 6.024011 2.586825 3.870910 4.960971 1.396688 2.289435 5.325911 6.157664 2.282715 0.000000 5.597164 3.385541 3.630823 2.464214 3.335725 3.980904 4.600483 2.633450 1.417445 4.640861 5.180227 2.471579 3.689434 0.000000 6.712268 4.759551 4.219732 1.408784 4.742415 5.201225 5.951235 3.871309 2.454678 5.677826 6.368260 2.837018 4.679818 1.424054 0.000000 7.878153 5.597683 2.564525 3.767264 5.078565 5.760292 7.009985 3.673134 2.480923 6.647129 7.746779 1.409554 3.668993 2.877750 2.491437 0.000000 7.764104 5.693352 3.779721 2.470993 5.440858 5.961325 7.015494 4.250004 2.822076 6.590232 7.550365 2.417264 4.644789 2.470411 1.442932 1.406704 0.000000 8.389805 6.933139 6.531890 1.464187 7.123871 7.329970 7.945084 6.359983 4.948295 7.439397 8.043043 5.127029 7.146204 3.804949 2.494024 4.281055 2.874980 0.000000 6.369600 5.145253 6.434257 1.463951 5.629034 5.778738 5.852497 5.377996 4.277846 5.723939 5.801400 5.144611 6.538707 2.860418 2.481264 4.972672 3.808182 2.536556 0.000000 4.841610 2.092272 4.292375 5.696057 1.109980 3.404764 2.612902 2.155430 3.018300 4.559279 4.013428 4.214001 3.241325 3.459268 4.833447 5.403201 5.636067 7.102477 5.482022 0.000000 4.586708 2.167720 4.053005 6.819593 1.121755 2.799717 2.774339 2.152313 3.536732 4.223304 4.209298 4.452486 2.697021 4.399978 5.783467 5.821195 6.358807 8.202817 6.747142 1.789518 0.000000 3.436752 2.115595 3.968998 5.517198 2.689737 1.104813 3.388822 2.602822 3.022683 2.174359 3.858700 3.846835 3.296704 3.509792 4.599147 4.866546 5.163722 6.775203 5.572115 3.693308 3.106669 0.000000 2.776700 2.160675 5.083231 7.054432 2.799642 1.120488 2.741555 3.443930 4.378237 2.179140 3.308084 5.280138 4.019273 4.939955 6.191002 6.466219 6.840773 8.394719 6.879613 3.775066 2.650460 1.800560 0.000000 2.774796 2.163894 6.381481 7.511553 2.787666 2.745678 1.120773 4.211745 5.212795 3.308341 2.177640 6.444331 5.134178 5.481377 6.869671 7.662192 7.828249 8.967880 6.946404 3.040139 2.626812 3.755116 2.574202 0.000000 3.434248 2.121130 6.336080 6.429898 2.669618 3.393890 1.107507 4.050773 4.717270 3.857724 2.174112 6.096364 5.253085 4.643470 5.972663 7.167358 7.099089 7.886836 5.705617 2.331062 3.074184 4.218509 3.755564 1.801264 0.000000 2.062555 3.435024 6.510058 6.850882 4.660824 2.192615 3.849688 5.064342 5.391095 1.102533 3.333455 6.293279 5.821351 5.425447 6.353593 7.115872 7.129621 8.040523 6.523231 5.505263 4.924443 2.565678 2.487727 4.094879 4.890774 0.000000 2.124741 2.738321 6.106410 5.257206 4.100607 2.173173 3.279336 4.468463 4.448963 1.111714 2.684786 5.548633 5.538179 4.084334 4.955177 6.230342 5.962061 6.495044 4.769117 4.712603 4.744962 2.480521 3.097394 3.996237 4.074270 1.811035 0.000000 2.122406 2.743984 7.188416 5.839559 4.095680 3.284900 2.175410 5.065898 5.248275 2.685932 1.112236 6.632113 6.367117 4.707156 5.756793 7.426390 7.039639 7.199201 4.865567 4.172404 4.734438 4.078654 3.998520 3.096866 2.479743 3.671199 2.481091 0.000000 2.061835 3.437511 8.132116 7.590255 4.647123 3.852594 2.194053 5.917651 6.468851 3.335994 1.102952 7.835860 7.082270 6.201712 7.385928 8.810814 8.601739 8.977752 6.638812 4.720729 4.900764 4.891644 4.093977 2.482882 2.562035 4.112967 3.673082 1.811116 0.000000 6.613081 4.172484 2.173396 7.103697 2.991822 4.248728 5.264903 2.248203 3.358339 5.764268 6.543281 3.311472 1.089052 4.738226 5.767109 4.656743 5.706898 8.235256 7.567222 3.659904 2.664951 3.807774 4.104775 5.205603 5.594604 6.178331 6.155444 6.913589 7.382372 0.000000 8.097389 5.654753 1.016720 6.383716 4.674244 5.630185 7.017970 3.264609 3.274237 6.938759 8.095835 2.161492 2.156335 4.560852 4.980475 2.935992 4.298185 7.147966 7.302568 5.222822 4.849170 4.781500 5.837952 7.257286 7.302316 7.270473 6.994497 8.177975 9.083930 2.556655 0.000000 4.861775 2.831561 4.453458 2.739400 3.110590 3.641817 3.824730 2.931087 2.163510 4.114979 4.280176 3.451801 4.213562 1.091943 2.205661 3.968952 3.476495 4.197745 2.533947 3.101760 4.227906 3.466377 4.657895 4.812433 3.796147 5.029782 3.515791 3.715414 5.258568 5.171772 5.435296 0.000000 8.842998 6.583684 2.916987 4.642281 5.987238 6.650268 8.015827 4.521016 3.483362 7.564416 8.779222 2.194644 4.228781 3.973783 3.479905 1.096145 2.172529 4.900402 5.940917 6.342161 6.627898 5.695729 7.274903 8.609536 8.196363 7.945013 7.184685 8.491469 9.848240 5.090323 2.905152 5.065027 0.000000 8.672141 6.733557 4.695891 2.706118 6.529032 6.961401 8.032646 5.340172 3.915441 7.483516 8.481781 3.402808 5.671821 3.461138 2.201103 2.152307 1.093370 2.506235 4.164186 6.695451 7.452173 6.143775 7.860831 8.876739 8.099678 7.973284 6.779421 7.899571 9.527004 6.714166 5.072921 4.387783 2.472237 0.000000 9.195228 7.473810 6.551472 2.147027 7.460455 7.971012 8.511840 6.602912 5.178020 8.242985 8.764979 5.177065 7.274762 4.179770 2.837802 4.203869 2.875526 1.110909 3.278175 7.353816 8.516411 7.384821 8.997179 9.507791 8.367230 8.881467 7.358386 7.956834 9.696472 8.352689 7.085075 4.696704 4.687365 2.319060 0.000000 8.575739 7.256146 6.545109 2.145137 7.488863 7.437523 8.365842 6.608786 5.182603 7.500244 8.414956 5.171947 7.273340 4.186412 2.839196 4.192478 2.865965 1.110638 3.290783 7.619965 8.526494 6.770184 8.479286 9.349952 8.441853 7.963885 6.560124 7.618854 9.395624 8.351168 7.074053 4.697224 4.669833 2.299624 1.793276 0.000000 8.681604 7.475392 7.551824 2.104551 7.801702 7.910852 8.346217 7.188714 5.827585 7.850036 8.287199 6.146885 8.077720 4.568723 3.398923 5.367920 3.961404 1.102094 2.573218 7.715943 8.906228 7.457783 9.008146 9.415174 8.239922 8.465804 6.837265 7.350295 9.149534 9.163953 8.207010 4.746182 6.002393 3.594852 1.786502 1.785474 0.000000 5.383558 4.505728 6.383486 2.141514 5.240745 4.985319 5.174957 5.128702 4.182507 4.742033 4.942422 5.183071 6.347035 2.835942 2.811619 5.196139 4.176030 3.293675 1.110561 5.240418 6.326381 4.852621 6.100474 6.266083 5.186252 5.512073 3.739476 3.998688 5.805236 7.331032 7.290632 2.296878 6.204770 4.661649 4.172001 3.786807 3.362274 0.000000 6.368403 4.897187 6.407122 2.143812 5.245247 5.790905 5.461740 5.155529 4.204155 5.885104 5.569522 5.202306 6.375626 2.858045 2.819446 5.207106 4.179268 3.273761 1.111071 4.895058 6.356275 5.711694 6.841507 6.550754 5.122054 6.803800 5.046330 4.664003 6.333128 7.361028 7.314080 2.348709 6.214360 4.657611 3.744320 4.168249 3.340141 1.790623 0.000000 7.085756 6.139531 7.482145 2.107056 6.695887 6.739682 6.734098 6.479983 5.363653 6.522990 6.520888 6.160594 7.633384 3.948007 3.392991 5.849685 4.577971 2.577268 1.102110 6.512093 7.811314 6.562880 7.849866 7.845733 6.554046 7.278714 5.506444 5.504476 7.275682 8.666586 8.321961 3.620655 6.748530 4.716739 3.351437 3.355194 2.135704 1.788829 1.789945 0.000000 C15H21N3O 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 0 238.1799999999999 AuxInfo=1/0/N:18,19,17,16,6,7,10,11,14,13,5,8,15,9,12,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:40ONNNCCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s8;s1s6;s1s7;s3s9;s3s8;s9;s4s14;s12;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4841044 0.2530218 0.1845597 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= 12246 NPrTT= 61887 LenC2= 11010 LenP2D= 35306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -822.271803337019 -822.342964233254 -0.071160896235 -822.489317247429 -0.146353014175 -822.073701476134 0.415615771296 -822.497296528223 -0.423595052089 -822.545320993013 -0.048024464790 -822.545733067025 -0.000412074012 -822.545795143055 -0.000062076030 -822.545797331275 -0.000002188220 -822.545561376542 0.000235954733 -822.545561769081 -0.000000392539 -822.545561665467 0.000000103614 -822.545561901051 -0.000000235584 -822.545561914013 -0.000000012962 -822.545561914241 -0.000000000228 -822.545561914342 -0.000000000101 -822.545561914320 0.000000000022 -822.545561914 17 8.184297942386e+02 -4.791819806608e+03 1.712449788129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 4160749568 MDV= 3795295925 LenX= 3795295925 LenY= 3795241660 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606158. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.35D+02 1.22D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.23D+02 1.97D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 9.05D-01 1.12D-01. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.50D-04 1.80D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.72D-08 2.22D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.85D-12 8.44D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 9.59D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.661 17.790 222.316 -20.448 8.250 128.078 374.735 44.281 423.889 -51.160 27.239 217.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2452.900S 2017-04-27T23:53:45.000+02:00 -18.74881 -14.03067 -14.00334 -13.98418 -9.93148 -9.92820 -9.92529 -9.92139 -9.91984 -9.91811 -9.91775 -9.91730 -9.91431 -9.90717 -9.89437 -9.88799 -9.88712 -9.88558 -9.87496 -0.92161 -0.88320 -0.84908 -0.83056 -0.74362 -0.70969 -0.68819 -0.66261 -0.65856 -0.64748 -0.62837 -0.58934 -0.57697 -0.57584 -0.54005 -0.51545 -0.49778 -0.48836 -0.47422 -0.44714 -0.43365 -0.42818 -0.41285 -0.41075 -0.40660 -0.40398 -0.40043 -0.38929 -0.37834 -0.36287 -0.36042 -0.35262 -0.35236 -0.34888 -0.34419 -0.34049 -0.33458 -0.32972 -0.32235 -0.31483 -0.30533 -0.29549 -0.28926 -0.27889 -0.24711 -0.23071 -0.21675 -0.19372 -0.17050 -0.16035 -0.13883 -0.03040 0.01648 0.02908 0.05770 0.06795 0.08163 0.08812 0.09103 0.09809 0.10693 0.11201 0.11312 0.11824 0.13043 0.13444 0.13576 0.13959 0.14063 0.14982 0.15002 0.15260 0.15525 0.16110 0.17203 0.17504 0.17792 0.18436 0.19044 0.19339 0.19439 0.20214 0.20430 0.21115 0.21599 0.22134 0.22869 0.23179 0.23331 0.23933 0.24119 0.25477 0.26636 0.28425 0.29284 0.29774 0.30651 0.31034 0.32193 0.32686 0.32897 0.33496 0.34251 0.34653 0.34904 0.35060 0.35729 0.36100 0.36276 0.37197 0.37757 0.38320 0.39181 0.39483 0.40416 0.41022 0.41219 0.41861 0.42588 0.43366 0.43491 0.44055 0.44725 0.46029 0.47147 0.47687 0.49779 0.51214 0.51975 0.52900 0.53165 0.54660 0.55159 0.58681 0.59586 0.60338 0.62672 0.63921 0.64852 0.67669 0.69746 0.70584 0.73066 0.73818 0.74938 0.76976 0.77933 0.81750 0.83624 0.84845 0.85633 0.87646 0.89443 0.90151 0.91396 0.92348 0.93386 0.94689 0.95507 0.98064 0.98595 1.00182 1.01347 1.02303 1.03368 1.04617 1.04816 1.06832 1.07344 1.09184 1.11107 1.11753 1.12204 1.12817 1.13939 1.15071 1.15836 1.16821 1.18436 1.19044 1.19687 1.23474 1.24947 1.28695 1.32007 1.34041 1.38033 1.40091 1.44719 1.48731 1.50188 1.56446 1.60345 1.71871 22.33971 22.49382 22.53529 22.54151 22.56424 22.58174 22.60232 22.61060 22.61655 22.64930 22.66526 22.68301 22.75910 22.77233 22.82844 31.50479 31.54501 31.58251 41.53388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N 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 -0.249411 -0.093502 -0.401280 -0.171119 -0.503164 -0.340765 -0.336698 0.378488 0.116878 -0.325083 -0.317739 0.219207 -0.457469 -0.576942 0.429776 -0.363610 -0.360191 -0.647610 -0.649094 0.217292 0.186036 0.238601 0.187872 0.186541 0.206491 0.211435 0.193099 0.186465 0.210556 0.267763 0.297830 0.272299 0.219080 0.232924 0.225916 0.226262 0.212733 0.229840 0.228676 0.211616 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 O N N N C C C C C C C C C C C C C C C -0.249411 -0.093502 -0.103449 -0.171119 -0.099836 0.085708 0.056334 0.378488 0.116878 0.079451 0.079282 0.219207 -0.189706 -0.304643 0.429776 -0.144530 -0.127267 0.017300 0.021038 0.00000 -8.71084929e-01 4.38335593e-01 -2.31781969e-01 2.18661156e+02 1.77904643e+01 2.22315608e+02 -2.04475432e+01 8.25045470e+00 1.28078174e+02 0.0006 0.0007 0.0009 3.9977 7.3382 14.9717 21.7262 45.6304 49.4851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5473 45.5792 49.1288 54.2676 75.2597 113.8471 117.1733 156.2567 183.1762 213.5185 221.2252 242.4694 256.7387 287.9145 304.2835 313.0428 342.2399 374.0822 397.8684 407.3871 432.5638 461.1897 467.1388 480.5486 492.8162 525.1358 587.2555 594.4081 604.5454 646.2148 687.2261 743.1105 758.5105 766.8921 784.0823 796.2928 800.4615 808.1755 843.3644 853.9405 881.3738 899.8756 913.9128 962.2078 978.9316 996.4599 1028.8173 1052.8549 1053.8476 1059.3660 1083.7221 1097.8085 1104.4077 1108.1287 1112.9786 1116.9237 1146.8378 1151.0649 1171.8390 1186.1132 1210.6487 1233.0295 1252.7253 1261.8231 1265.1651 1273.7726 1288.6291 1293.9535 1322.9740 1333.4001 1341.3087 1350.9168 1355.0128 1369.8793 1386.5301 1393.7633 1421.4426 1433.3367 1443.8165 1447.9404 1452.1016 1452.8166 1456.5657 1460.5783 1466.0786 1469.4601 1470.8583 1491.3109 1501.6868 1514.2513 1564.4726 1591.9618 1643.3203 2831.4705 2848.3814 2862.2645 2920.6510 2930.7107 2946.7094 2954.8498 2970.1913 2980.5049 2982.8562 3017.1787 3044.9760 3076.2795 3081.9510 3085.7971 3095.4928 3128.2383 3167.1815 3176.5032 3215.2683 3617.5551 4.5215 2.9047 3.1007 3.3223 2.8327 2.2715 3.6547 2.4772 3.2883 1.5885 1.4528 1.9522 2.7383 3.3178 4.4413 2.4044 3.9215 5.1898 1.8507 3.4876 2.8993 1.9806 2.6262 2.1964 3.2918 3.6866 2.8501 2.9373 2.2116 3.0936 4.6694 3.8771 4.0284 2.5787 1.8378 2.2435 2.9613 3.6033 1.5986 1.6899 4.7422 2.3396 1.3311 2.4503 1.9173 2.7585 2.1136 2.0209 2.3633 1.7105 3.6262 1.6093 2.0396 1.3092 1.2444 2.6026 1.4794 2.5107 1.5484 1.0652 1.3147 1.5812 1.7627 2.0231 1.7156 1.5029 1.3993 1.8888 1.8082 1.5750 1.3717 2.5043 1.4964 1.2722 1.6905 3.9695 1.9816 1.4066 1.0832 1.0832 1.1761 1.3184 1.1086 1.0426 2.3436 1.2023 1.0571 1.4498 1.3911 1.3398 5.8759 5.7407 7.4084 1.0709 1.0708 1.0689 1.0373 1.0401 1.0668 1.0667 1.0863 1.0984 1.1029 1.0890 1.0887 1.0959 1.0973 1.0948 1.0929 1.0892 1.0931 1.0910 1.0980 1.0808 0.0012 0.0036 0.0044 0.0058 0.0095 0.0173 0.0296 0.0356 0.0650 0.0427 0.0419 0.0676 0.1063 0.1620 0.2423 0.1388 0.2706 0.4279 0.1726 0.3410 0.3196 0.2482 0.3377 0.2988 0.4710 0.5990 0.5791 0.6115 0.4762 0.7611 1.2993 1.2614 1.3655 0.8936 0.6657 0.8382 1.1179 1.3866 0.6699 0.7261 2.1705 1.1163 0.6550 1.3366 1.0825 1.6138 1.3181 1.3199 1.5464 1.1310 2.5092 1.1428 1.4657 0.9472 0.9082 1.9130 1.1464 1.9600 1.2528 0.8830 1.1353 1.4164 1.6298 1.8978 1.6179 1.4367 1.3690 1.8632 1.8647 1.6499 1.4540 2.6927 1.6188 1.4066 1.9148 4.5432 2.3590 1.7026 1.3304 1.3380 1.4611 1.6395 1.3858 1.3105 2.9679 1.5296 1.3475 1.8997 1.8483 1.8101 8.4735 8.5720 11.7874 5.0585 5.1186 5.1594 5.2131 5.2635 5.4577 5.4875 5.6465 5.7489 5.7814 5.8408 5.9472 6.1107 6.1410 6.1424 6.1700 6.2797 6.4604 6.4862 6.6876 8.3337 0.4352 1.3013 0.0807 4.6229 2.6633 1.2257 1.7110 3.7756 2.1388 0.6128 1.5246 1.3507 1.0576 2.1012 2.6370 14.1787 0.5861 4.6158 1.7465 8.1084 1.5448 47.8762 8.6166 53.6321 0.2980 0.5933 7.1847 1.2372 11.7799 9.5818 3.5166 2.4546 1.0600 21.0671 54.7551 3.3009 13.0335 35.1135 3.3456 25.6742 1.3305 24.1836 0.8669 24.4794 7.8010 35.9476 12.9197 11.8389 24.8375 21.6188 45.9158 35.4853 1.3544 1.3015 0.1616 57.1653 2.2401 2.1263 11.7633 2.7367 1.5536 7.2212 28.2680 45.4243 15.1937 6.3765 6.8791 23.0124 16.4779 7.0513 19.8041 61.7385 3.9452 1.4459 1.7554 25.3419 0.9489 10.4579 2.3163 0.5545 3.4695 70.0160 5.7518 0.9273 20.5627 15.3651 17.9949 34.8463 1.3207 200.0846 33.2793 60.2608 90.8973 58.1699 59.7471 199.9315 139.4034 82.0875 49.4953 81.4911 27.2908 0.3948 111.0743 48.2744 22.3354 49.4073 42.1094 4.3955 56.2828 15.0886 21.0187 7.3964 1.3205 62.7629 8 7 7 7 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 0.18 0.14 0.03 0.03 -0.04 0.02 0.04 -0.05 0.05 -0.13 0.01 -0.05 -0.04 -0.10 -0.04 0.10 0.08 -0.02 0.01 -0.04 -0.01 -0.01 -0.08 -0.01 -0.03 -0.05 0.01 0.19 0.14 0.05 0.11 0.03 0.07 0.01 -0.03 0.04 0.03 -0.08 0.02 -0.07 -0.04 -0.02 -0.08 -0.01 -0.02 0.00 0.00 0.05 -0.04 0.01 0.02 -0.15 0.05 -0.07 -0.17 -0.01 -0.11 -0.09 -0.17 -0.01 -0.05 -0.09 -0.13 0.11 0.08 0.00 0.07 0.12 -0.12 -0.01 -0.01 -0.10 -0.03 -0.13 0.02 0.24 0.23 0.02 0.22 0.11 0.15 0.13 -0.01 0.17 0.10 0.03 0.04 0.05 -0.09 0.02 0.07 -0.04 0.07 -0.10 -0.06 -0.05 0.03 0.01 0.08 -0.05 0.04 0.03 -0.12 0.10 -0.06 -0.15 0.03 -0.07 -0.19 0.06 -0.10 -0.16 -0.06 -0.14 -0.19 0.02 -0.11 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