Gaussian 09 GINC-KIMIK2070 CBGUSER 000191275 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31151.inp" -scrdir="/scratch/" chk=000191275.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191275 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 10 14 10 15 5 6 10 15 26 7 22 23 8 9 11 24 12 25 13 27 13 28 29 16 17 18 19 30 20 31 32 33 34 21 35 21 36 37 1.3947 1.4049 1.2051 1.2124 1.4026 1.5068 1.4278 1.4303 1.0298 1.5087 1.1147 1.1175 1.4014 1.4032 1.3983 1.0882 1.3965 1.0933 1.3983 1.0885 1.3994 1.0888 1.0882 1.3951 1.4034 1.4982 1.399 1.0919 1.3952 1.0861 1.0992 1.0992 1.104 1.3983 1.0904 1.4011 1.0899 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 15 4 4 4 7 7 22 6 6 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 1 16 3 3 5 14 14 19 14 14 20 15 15 15 32 32 33 16 16 21 17 17 21 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 6 10 10 15 26 26 7 22 23 22 23 23 8 9 9 11 24 24 12 25 25 2 4 4 13 27 27 13 28 28 12 29 29 16 17 17 5 18 18 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 21 36 36 20 37 37 121.827 114.8181 118.8631 115.3291 121.6554 111.1936 120.0529 107.6345 110.5263 110.2927 111.9611 110.7358 105.7188 120.2835 119.6822 120.033 119.8084 120.2693 119.922 119.8691 119.7222 120.4063 125.2544 108.3833 125.955 120.1861 119.827 119.9869 120.1412 119.848 120.0108 119.9584 120.0403 120.0013 124.672 112.1511 123.1131 120.9273 125.4614 113.4222 117.6993 121.3071 120.9859 117.8217 120.352 121.826 112.0114 113.0023 109.9033 107.8689 106.8182 106.9236 120.6587 119.3331 120.0082 120.4613 119.6234 119.9149 120.2441 119.944 119.8115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 26 26 4 4 22 22 23 23 6 6 9 9 6 6 8 8 7 7 24 24 7 7 25 25 8 8 27 27 9 9 28 28 1 1 17 17 1 1 16 16 3 3 3 5 5 5 14 14 30 30 14 14 31 31 16 16 35 35 17 17 36 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 10 10 14 14 5 5 5 5 6 6 6 6 6 6 10 10 10 10 15 15 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 4 16 17 15 26 15 26 7 22 23 7 22 23 1 2 1 2 3 18 3 18 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 19 30 19 30 20 31 20 31 32 33 34 32 33 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 3.0881 -169.9341 22.4495 -160.3834 66.0706 -143.4626 -76.406 74.0607 113.6672 -8.8829 -125.4259 -102.5008 134.949 18.4061 -15.7645 171.2749 -158.0569 28.9825 -13.7424 170.9915 -161.6713 23.0626 -104.1204 76.2946 17.5407 -162.0443 135.2511 -44.3339 -178.8625 1.3347 0.721 -179.0818 178.9714 -1.5865 -0.6146 178.8274 -0.3312 179.7751 179.4724 -0.4214 0.117 -179.941 -179.3212 0.6209 -0.1655 179.9518 179.7281 -0.1546 0.2729 -179.8444 -179.6691 0.2137 176.5871 -4.4145 -0.28 178.7184 -176.745 3.4393 0.4735 -179.3423 112.0906 -125.825 -6.4823 -72.8956 49.1888 168.5315 -0.1069 179.845 -179.1087 0.8432 -0.2814 179.9394 179.5315 -0.2477 0.2857 -179.9366 -179.6659 0.1118 -0.0842 -179.8623 179.6943 -0.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10820 LenP2D= 34225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.36D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00043 0.00201 0.00291 0.00561 0.00806 0.01263 0.01418 0.01563 0.01634 0.01812 0.02021 0.02062 0.02081 0.02091 0.02096 0.02105 0.02106 0.02107 0.02111 0.02115 0.02118 0.02129 0.02134 0.02145 0.02165 0.02181 0.02393 0.03956 0.05321 0.06235 0.06615 0.06884 0.07291 0.10234 0.13651 0.14881 0.15453 0.15811 0.15877 0.15966 0.15974 0.16000 0.16001 0.16006 0.16019 0.16043 0.16083 0.16106 0.16403 0.20874 0.21176 0.21961 0.21998 0.22049 0.22353 0.22420 0.23202 0.23769 0.24076 0.24760 0.25003 0.25197 0.25262 0.26019 0.26570 0.31461 0.31931 0.32142 0.33210 0.33312 0.33425 0.33846 0.34148 0.34410 0.34571 0.34770 0.34838 0.34964 0.34984 0.35018 0.35032 0.35062 0.35283 0.38104 0.39769 0.41253 0.41644 0.41743 0.41984 0.42736 0.42911 0.44051 0.45122 0.45396 0.45583 0.45813 0.45985 0.46151 0.46376 0.48327 0.49494 0.64919 0.82974 0.98434 RFO step: Lambda=-6.32965323D-09. 1 2 0.00124080 0.00000095 0.00000088 0.00000029 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 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 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 2.66461 2.70344 2.36790 2.38445 2.64298 2.81157 2.63414 2.64381 1.93137 2.87692 2.08728 2.08490 2.67539 2.68194 2.67347 2.07334 2.66716 2.07322 2.67069 2.07076 2.67581 2.07088 2.07075 2.66969 2.66703 2.87965 2.67235 2.06153 2.66675 2.06745 2.08484 2.08527 2.08526 2.67093 2.07029 2.67379 2.06990 2.06952 2.13318 2.05348 2.11693 2.10405 2.11556 2.04274 2.12099 1.96173 1.87922 1.84052 1.94327 1.94381 1.89054 2.10579 2.10029 2.07711 2.10497 2.08465 2.09357 2.10376 2.08420 2.09518 2.20374 1.91104 2.16769 2.09494 2.09326 2.09499 2.09632 2.09342 2.09342 2.08927 2.09721 2.09670 2.16958 1.98899 2.12267 2.13108 2.15956 1.99230 2.06442 2.10774 2.11073 2.08117 2.07926 2.12276 1.89611 1.98309 1.90640 1.90077 1.87450 1.89999 2.11269 2.07606 2.09443 2.09817 2.08601 2.09900 2.08725 2.09804 2.09789 -0.00880 -3.11111 0.54383 -2.66405 1.32059 -1.91442 -1.68018 1.36800 1.19605 -0.95044 -2.96611 -2.08528 2.05141 0.03574 -0.07338 3.10651 -3.07009 0.10980 -0.05209 3.11255 -3.09606 0.06858 -1.99082 1.15222 0.11928 -3.02087 2.23140 -0.90875 -3.13872 -0.00010 0.00145 3.14007 3.14148 0.00922 0.00131 -3.13095 -0.00352 3.13763 3.14106 -0.00097 -0.00199 -3.13552 3.13021 -0.00333 0.00281 3.14031 -3.13834 -0.00084 -0.00008 -3.13758 3.13345 -0.00405 3.07356 -0.09424 0.00311 3.11850 -3.07770 0.06830 -0.00041 -3.13759 1.00083 3.11936 -1.03886 -2.16424 -0.04571 2.07926 -0.00413 3.13536 -3.11947 0.02001 -0.00134 -3.13939 3.13573 -0.00231 0.00247 3.14124 -3.13699 0.00178 0.00033 -3.13844 3.13834 -0.00043 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 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0.00016 -0.00021 -0.00015 -0.00004 0.00002 0.00001 0.00004 -0.00010 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 -0.00009 -0.00004 -0.00011 -0.00006 0.00010 0.00005 0.00005 0.00000 -0.00008 -0.00009 0.00001 -0.00001 0.00009 0.00005 0.00001 -0.00002 0.00273 0.00272 0.00258 0.00282 0.00281 0.00267 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 2.66464 2.70345 2.36789 2.38445 2.64298 2.81160 2.63411 2.64384 1.93136 2.87694 2.08727 2.08491 2.67536 2.68196 2.67347 2.07334 2.66712 2.07323 2.67068 2.07076 2.67582 2.07088 2.07075 2.66967 2.66702 2.87966 2.67236 2.06154 2.66675 2.06745 2.08484 2.08528 2.08524 2.67094 2.07029 2.67378 2.06990 2.06952 2.13316 2.05343 2.11696 2.10411 2.11555 2.04273 2.12099 1.96171 1.87918 1.84057 1.94329 1.94380 1.89053 2.10582 2.10022 2.07714 2.10495 2.08462 2.09361 2.10374 2.08419 2.09522 2.20373 1.91106 2.16769 2.09493 2.09327 2.09498 2.09632 2.09344 2.09340 2.08929 2.09719 2.09670 2.16956 1.98900 2.12267 2.13104 2.15957 1.99232 2.06442 2.10777 2.11069 2.08116 2.07926 2.12275 1.89622 1.98302 1.90636 1.90073 1.87459 1.89994 2.11269 2.07607 2.09443 2.09817 2.08600 2.09900 2.08725 2.09803 2.09790 -0.00833 -3.11069 0.54381 -2.66415 1.32049 -1.91468 -1.68055 1.36746 1.19628 -0.95019 -2.96586 -2.08478 2.05193 0.03627 -0.07292 3.10691 -3.06991 0.10992 -0.05204 3.11251 -3.09583 0.06872 -1.99224 1.15097 0.11780 -3.02218 2.22993 -0.91005 -3.13850 0.00023 0.00150 3.14023 3.14127 0.00907 0.00127 -3.13094 -0.00350 3.13767 3.14097 -0.00105 -0.00203 -3.13551 3.13012 -0.00337 0.00272 3.14027 -3.13845 -0.00090 0.00002 -3.13753 3.13350 -0.00405 3.07348 -0.09433 0.00311 3.11848 -3.07762 0.06835 -0.00039 -3.13761 1.00356 3.12207 -1.03628 -2.16142 -0.04291 2.08193 -0.00415 3.13535 -3.11948 0.02002 -0.00136 -3.13940 3.13574 -0.00230 0.00248 3.14126 -3.13699 0.00179 0.00033 -3.13845 3.13835 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004680 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.527326e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 10 14 10 15 5 6 10 15 26 7 22 23 8 9 11 24 12 25 13 27 13 28 29 16 17 18 19 30 20 31 32 33 34 21 35 21 36 37 1.41 1.4306 1.253 1.2618 1.3986 1.4878 1.3939 1.399 1.022 1.5224 1.1045 1.1033 1.4158 1.4192 1.4147 1.0972 1.4114 1.0971 1.4133 1.0958 1.416 1.0959 1.0958 1.4127 1.4113 1.5238 1.4141 1.0909 1.4112 1.094 1.1032 1.1035 1.1035 1.4134 1.0955 1.4149 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 4 4 15 4 4 4 7 7 22 6 6 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 1 16 3 3 5 14 14 19 14 14 20 15 15 15 32 32 33 16 16 21 17 17 21 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 6 10 10 15 26 26 7 22 23 22 23 23 8 9 9 11 24 24 12 25 25 2 4 4 13 27 27 13 28 28 12 29 29 16 17 17 5 18 18 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 21 36 36 20 37 37 122.2221 117.6558 121.2913 120.553 121.2125 117.0404 121.5235 112.3986 107.6716 105.4541 111.3411 111.3719 108.3198 120.6526 120.3378 119.0096 120.6056 119.4415 119.9527 120.5366 119.416 120.0452 126.265 109.4947 124.1997 120.031 119.935 120.0339 120.1104 119.9439 119.9441 119.7065 120.1612 120.1319 124.308 113.9607 121.6197 122.1019 123.7336 114.1503 118.2825 120.7645 120.9356 119.242 119.1325 121.625 108.6393 113.6224 109.2287 108.906 107.4007 108.8612 121.0484 118.9495 120.002 120.2164 119.5194 120.2638 119.5905 120.209 120.2003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 26 26 4 4 22 22 23 23 6 6 9 9 6 6 8 8 7 7 24 24 7 7 25 25 8 8 27 27 9 9 28 28 1 1 17 17 1 1 16 16 3 3 3 5 5 5 14 14 30 30 14 14 31 31 16 16 35 35 17 17 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 10 10 14 14 5 5 5 5 6 6 6 6 6 6 10 10 10 10 15 15 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 4 16 17 15 26 15 26 7 22 23 7 22 23 1 2 1 2 3 18 3 18 8 9 8 9 8 9 11 24 11 24 12 25 12 25 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 19 30 19 30 20 31 20 31 32 33 34 32 33 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -0.5044 -178.2533 31.1591 -152.6388 75.6641 -109.6882 -96.2671 78.3806 68.5284 -54.4564 -169.9456 -119.478 117.5372 2.048 -4.2043 177.9902 -175.9035 6.291 -2.9848 178.3357 -177.3915 3.9291 -114.0654 66.0173 6.834 -173.0833 127.8499 -52.0675 -179.8355 -0.0057 0.0829 179.9127 179.9935 0.5284 0.0748 -179.3903 -0.2015 179.7731 179.9696 -0.0558 -0.1142 -179.6523 179.3475 -0.1905 0.1611 179.9266 -179.8135 -0.0479 -0.0044 -179.77 179.5336 -0.232 176.1019 -5.3995 0.1779 178.6766 -176.3395 3.9131 -0.0233 -179.7708 57.3435 178.7259 -59.5224 -124.0016 -2.6192 119.1325 -0.2368 179.6426 -178.7327 1.1466 -0.0769 -179.8735 179.664 -0.1326 0.1416 179.98 -179.7365 0.1019 0.0188 -179.8196 179.8139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310400 0.000000 3.567596 4.238246 0.000000 2.289046 2.347648 2.806487 0.000000 2.570380 3.569239 2.301802 1.402644 0.000000 3.641664 2.865367 3.008505 1.506755 2.451919 0.000000 4.557689 3.477869 4.455090 2.433927 3.416639 1.508747 0.000000 5.614703 4.833940 5.077589 3.393156 3.963125 2.524434 1.401417 0.000000 4.802252 3.232724 5.478704 3.129621 4.358438 2.518335 1.403204 2.429277 0.000000 1.394708 1.205144 3.377852 1.427764 2.437078 2.479827 3.341390 4.543485 3.520046 0.000000 6.677339 5.741449 6.468779 4.579382 5.203885 3.807186 2.422262 1.398275 2.798845 5.598199 0.000000 6.010240 4.480192 6.785898 4.386589 5.508234 3.802292 2.423015 2.800127 1.396498 4.805632 2.422299 0.000000 6.849555 5.598580 7.210388 4.985211 5.866257 4.306622 2.797997 2.424134 2.423007 5.708806 1.398255 1.399362 0.000000 1.404927 2.839569 4.746966 3.623853 3.959731 4.893433 5.724054 6.860986 5.718519 2.446568 7.832380 6.854695 7.832123 0.000000 3.162302 4.307209 1.212440 2.473641 1.430297 3.124442 4.388479 4.889303 5.434270 3.226437 6.230819 6.664128 7.006351 4.432198 0.000000 2.479947 2.800835 5.814642 4.314173 4.977793 5.405247 6.007504 7.242402 5.669267 2.969224 8.055192 6.678829 7.810702 1.395099 5.606191 0.000000 2.330247 4.168217 5.114294 4.597851 4.554539 5.927147 6.882867 7.930515 7.021200 3.622431 8.965559 8.172387 9.075868 1.403362 4.730222 2.460656 0.000000 4.066291 5.634572 2.412943 3.766454 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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 1.13224 0.85943 0.93990 0.88581 1.00335 1.23485 1.23220 0.17113 0.42097 0.43904 1.13242 0.85923 0.96988 0.83857 1.28543 1.06588 1.07254 0.41407 0.25867 0.32541 1.13244 0.85923 0.97258 0.83974 1.03233 1.30605 1.07468 0.36687 0.42705 0.19403 1.15935 0.83086 0.83412 0.73606 0.97061 0.95117 1.09516 0.12440 0.16746 0.25524 1.15928 0.83102 0.83474 0.73410 1.20866 0.88246 0.97130 0.45297 0.10706 0.16663 1.17431 0.81410 0.72883 0.75547 0.80836 0.95511 0.87647 0.09957 0.19691 0.15577 1.17437 0.81392 0.75824 0.35589 0.87905 0.91672 0.80301 -0.10434 -0.23534 0.10421 1.17437 0.81402 0.75297 0.53576 0.88551 0.94105 0.80224 0.10584 0.22105 0.20921 1.17436 0.81400 0.75307 0.55207 0.90944 0.91954 0.80048 0.19595 0.03840 0.22506 1.17445 0.81421 0.80126 0.14185 0.82620 0.86318 0.80637 0.08179 0.06633 0.14292 1.17439 0.81413 0.75619 0.50443 0.89824 0.92327 0.80024 0.16761 -0.03151 0.21990 1.17439 0.81410 0.75591 0.50946 0.88327 0.94541 0.79267 0.02013 0.16256 0.18178 1.17439 0.81415 0.75580 0.51707 0.89243 0.92818 0.80007 0.11135 0.04158 0.20630 1.17443 0.81401 0.77793 0.28150 0.76538 0.93519 0.84768 -0.09706 -0.08672 0.18712 1.17456 0.81414 0.80253 0.20631 0.73633 0.87577 0.87737 0.14671 0.05555 0.04007 1.17431 0.81410 0.75230 0.52127 0.95389 0.90538 0.78757 0.08860 0.09945 0.23013 1.17433 0.81408 0.75216 0.53548 0.91581 0.93460 0.78997 0.05587 0.19604 0.24081 1.17414 0.81430 0.72528 0.71718 0.93157 0.89967 0.92862 0.20613 0.18483 0.21819 1.17439 0.81411 0.75641 0.52247 0.91554 0.93999 0.76237 -0.03736 0.13683 0.23237 1.17439 0.81415 0.75754 0.50215 0.93000 0.92402 0.76544 0.07222 0.02043 0.23519 1.17438 0.81417 0.75490 0.51735 0.93984 0.91084 0.77421 0.13495 0.00112 0.22911 0.50572 0.24595 0.50372 0.23811 0.52030 0.24310 0.51316 0.20834 0.49121 0.19143 0.52003 0.25237 0.51966 0.25091 0.51976 0.24916 0.50711 0.20196 0.51566 0.22930 0.50606 0.24825 0.50623 0.24652 0.50286 0.23501 0.51770 0.24861 0.51850 0.24828 0.51882 0.24768 -0.8952 -1.3742 -3.7411 4.0849 -107.7578 -108.9451 -128.0738 -0.4998 -1.0101 9.4809 7.1678 5.9804 -13.1482 -0.4998 -1.0101 9.4809 -82.4586 -9.6040 6.1617 -18.6979 4.7246 -28.4332 -2.8749 -7.4192 -30.2579 -9.9544 -6668.4213 -2397.0604 -433.3008 -218.2759 -108.8479 -145.2009 85.8241 4.4183 11.0499 -1507.4628 -1380.0121 -562.8679 -24.7093 -30.7277 -53.0621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376678 0.000000 3.797061 4.479655 0.000000 2.289787 2.340223 2.797892 0.000000 2.596022 3.599567 2.329318 1.398607 0.000000 3.697893 2.867820 3.245870 1.487820 2.470107 0.000000 4.654667 3.927686 4.348505 2.501501 3.101933 1.522401 0.000000 5.773953 5.264603 4.654359 3.555894 3.736903 2.553391 1.415757 0.000000 4.871917 4.014974 5.505356 3.146020 3.850478 2.552359 1.419219 2.442819 0.000000 1.410050 1.253040 3.572593 1.393926 2.433986 2.503024 3.576871 4.807333 3.851864 0.000000 6.853662 6.371783 5.971305 4.754421 4.842333 3.855950 2.458726 1.414737 2.824394 5.947854 0.000000 6.107545 5.380545 6.653294 4.451695 4.926328 3.852205 2.457992 2.823005 1.411400 5.200934 2.446568 0.000000 6.998812 6.422758 6.855074 5.120265 5.349915 4.365239 2.842841 2.449509 2.449942 6.113685 1.413270 1.415977 0.000000 1.430601 2.920915 5.004426 3.650992 4.013379 4.968283 5.934702 7.130389 5.977616 2.487173 8.175653 7.186600 8.202205 0.000000 3.363650 4.477409 1.261797 2.437503 1.399045 3.210488 4.018372 4.335856 5.024971 3.357168 5.517545 6.070794 6.284620 4.673587 0.000000 2.514114 2.924065 6.131716 4.375806 5.034702 5.484023 6.358691 7.678913 6.151832 3.045505 8.648184 7.320022 8.493141 1.412740 5.860342 0.000000 2.382937 4.232308 5.343581 4.632365 4.653186 6.029639 7.035370 8.117941 7.189655 3.662289 9.182970 8.367905 9.296311 1.411332 5.009452 2.465433 0.000000 4.335970 5.845929 2.459635 3.773166 2.454366 4.573381 5.086288 5.148489 6.013822 4.648730 6.110530 6.852450 6.898026 5.525225 1.523845 6.816890 5.572802 0.000000 3.772373 4.252118 7.334089 5.769384 6.347812 6.888099 7.767157 9.090339 7.506026 4.438523 10.040225 8.626018 9.835139 2.426699 7.086901 1.414149 2.823061 7.939357 0.000000 3.691834 5.234762 6.697211 5.966775 6.053902 7.327802 8.326149 9.461070 8.371075 4.882285 10.500026 9.523760 10.530083 2.434981 6.409131 2.841506 1.411184 6.911372 2.444316 0.000000 4.237495 5.247969 7.586591 6.449140 6.786130 7.702539 8.650945 9.899123 8.514157 5.200035 10.890994 9.643439 10.777470 2.812710 7.329884 2.461560 2.450133 7.990356 1.413398 1.414909 0.000000 4.245321 3.611421 2.643355 2.105074 2.690480 1.104540 2.182112 2.656268 3.469395 3.182161 4.067327 4.637486 4.878419 5.543422 2.924846 6.205649 6.450394 4.288114 7.581774 7.783198 8.283171 0.000000 3.873971 2.340335 3.923831 2.075004 3.342064 1.103281 2.181541 3.328250 2.825801 2.494483 4.533902 4.175956 4.875347 4.938141 4.076897 5.210403 6.115649 5.520095 6.575306 7.309501 7.511777 1.789779 0.000000 6.008206 5.615421 4.144786 3.762521 3.776532 2.754093 2.176043 1.097167 3.436904 5.087067 2.180651 3.920172 3.443114 7.404687 4.010665 8.084296 8.282534 4.781736 9.493627 9.661771 10.209478 2.395445 3.591878 0.000000 4.365566 3.303127 5.706174 3.046933 3.977963 2.750470 2.178823 3.436087 1.097100 3.343593 3.921454 2.178587 3.444298 5.291734 5.251903 5.275916 6.587156 6.331572 6.589307 7.671672 7.677730 3.817942 2.716602 4.341632 0.000000 2.814301 4.091566 3.246942 2.073728 1.022035 3.145750 3.385107 3.975010 3.848554 2.916253 4.844535 4.736638 5.177040 4.136484 2.120636 5.128962 4.727668 2.610155 6.395228 6.082002 6.807666 3.535293 4.016493 4.186408 3.976490 0.000000 7.763736 7.373842 6.480735 5.640695 5.575101 4.731406 3.449039 2.179330 3.920185 6.901280 1.095799 3.440917 2.179072 9.121350 6.061262 9.665091 10.063670 6.487062 11.061092 11.407350 11.865873 4.749863 5.450241 2.509360 5.017234 5.579149 0.000000 6.568158 5.805147 7.572387 5.186077 5.707858 4.727608 3.449209 3.918852 2.176475 5.732813 3.439927 1.095862 2.180596 7.500439 6.940960 7.468491 8.713738 7.695975 8.689036 9.770914 9.764802 5.603232 4.916850 5.016016 2.507703 5.416011 4.347178 0.000000 7.990066 7.451213 7.883217 6.183294 6.346269 5.461027 3.938631 3.443480 3.442959 7.153590 2.180432 2.182557 1.095793 9.163002 7.268375 9.416777 10.246431 7.764866 10.727790 11.455899 11.679467 5.954273 5.950380 4.349456 4.349652 6.086814 2.512296 2.513066 0.000000 2.789589 2.353153 6.242692 4.131525 5.026512 5.021530 5.796095 7.175257 5.456614 2.815335 8.090973 6.608762 7.848077 2.182337 5.997722 1.090916 3.453037 7.086123 2.185420 3.932255 3.452355 5.848870 4.609961 7.669171 4.498434 5.148380 9.143219 6.702336 8.757978 0.000000 2.550444 4.678018 4.774451 4.569371 4.296520 5.997687 7.011383 7.951215 7.331876 3.877381 9.038671 8.493566 9.283851 2.166147 4.404268 3.444847 1.094047 4.768635 3.916790 2.192598 3.451692 6.273036 6.248724 8.003609 6.876700 4.383437 9.840022 8.939767 10.237307 4.340825 0.000000 4.520509 6.244997 2.766209 4.420907 3.195616 5.351232 6.038374 6.187090 6.949315 5.058041 7.196147 7.857878 7.971269 5.516365 2.148000 6.888466 5.297268 1.103250 7.880774 6.550146 7.746625 5.033637 6.200562 5.784962 7.164147 3.387954 7.577914 8.671365 8.850055 7.309119 4.358845 0.000000 4.361249 6.032656 3.369868 3.950409 2.552795 4.856425 5.126741 5.213820 5.846205 4.795108 5.993511 6.547636 6.616543 5.514509 2.210738 6.764638 5.573311 1.103476 7.865058 6.877187 7.923558 4.787451 5.833678 5.039238 6.155852 2.255888 6.395139 7.301018 7.407182 7.032889 4.818577 1.795478 0.000000 5.323152 6.601170 2.788417 4.418090 3.171790 4.920333 5.296342 5.065291 6.351344 5.458950 5.954475 7.078687 6.906488 6.563793 2.155769 7.827972 6.650366 1.103474 8.987092 7.992176 9.069049 4.453679 5.923044 4.523333 6.827191 3.375763 6.151990 7.995951 7.721045 8.031373 5.839244 1.778469 1.795159 0.000000 4.671587 4.732590 8.235686 6.490672 7.196601 7.482408 8.292818 9.662288 7.898792 5.138057 10.556243 8.964258 10.245552 3.418201 8.014565 2.167915 3.918598 8.928082 1.095549 3.438539 2.178637 8.238541 7.051964 10.134561 6.905156 7.236637 11.608292 8.921101 11.101592 2.505425 5.012268 8.921396 8.836792 9.960342 0.000000 4.553163 6.241471 7.203381 6.797829 6.727851 8.188958 9.204195 10.272637 9.314930 5.807663 11.320716 10.453646 11.404941 3.426934 6.922263 3.936837 2.171275 7.246101 3.439869 1.095343 2.182635 8.563271 8.235451 10.410114 8.665595 6.735872 12.186367 10.726142 12.324631 5.027557 2.524644 6.737308 7.220323 8.312794 4.348097 0.000000 5.332141 6.261433 8.631268 7.541290 7.873808 8.779905 9.722878 10.982903 9.543128 6.279522 11.960204 10.647296 11.809220 3.907847 8.392349 3.451566 3.442712 9.006649 2.180520 2.181788 1.095142 9.361057 8.553528 11.302387 8.675344 7.875153 12.942304 10.716402 12.692736 4.355566 4.361099 8.708166 8.927095 10.089565 2.512233 2.517825 0.000000 0.5239576 0.1596435 0.1336763 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10731 LenP2D= 33897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -952.786552618690 -952.588424090102 0.198128528588 -953.079237683274 -0.490813593172 -953.124383497416 -0.045145814142 -953.214635500033 -0.090252002617 -953.227469410059 -0.012833910026 -953.228396064137 -0.000926654078 -953.228510106412 -0.000114042276 -953.228526600754 -0.000016494342 -953.228652147396 -0.000125546642 -953.228655134171 -0.000002986775 -953.228653628927 0.000001505244 -953.228656126401 -0.000002497473 -953.228656218107 -0.000000091707 -953.228656221724 -0.000000003617 -953.228656221840 -0.000000000116 -953.228656221869 -0.000000000028 -953.228656222 17 9.495318441510e+02 -5.398059855506e+03 1.908169040714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52207996e-01 -5.40655494e-01 -1.47187858e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 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 0.006483133 -0.009634956 -0.005531855 0.007625485 0.051623345 0.042637584 0.002561171 -0.002657502 0.070005532 -0.008089619 -0.005598118 0.033273054 -0.010145274 -0.005550661 -0.016524986 0.004287366 0.003488534 0.003561042 -0.000546755 -0.008675579 0.009383620 0.001472504 -0.003684748 -0.000422288 -0.006906894 0.005216051 0.003942146 0.011678125 -0.050695531 -0.042908775 0.008706204 -0.003428847 -0.006061385 -0.002406049 0.009504729 0.000065343 0.007236037 0.006634732 -0.004128636 0.000524338 -0.011094669 -0.001962393 0.004476400 0.018654976 -0.061863173 0.007356004 0.011031159 0.002130592 -0.001520322 0.002391150 0.000310024 -0.004007390 -0.018024563 -0.005186126 -0.002924357 0.008582815 0.001330914 -0.009438217 -0.007209006 -0.002406667 -0.010470924 0.004345157 -0.000216303 -0.006926411 0.006336211 -0.006200849 -0.002414387 -0.001352304 -0.009505857 0.000649028 -0.005731252 0.000778469 -0.000596612 -0.000285985 0.001601344 0.004073680 -0.006875830 0.003191099 0.004521423 -0.001400456 -0.002395963 -0.000579549 0.004851133 0.000389799 0.003740015 0.003392713 -0.001933671 -0.001877771 -0.001052823 -0.000616365 0.002308220 -0.004331097 -0.000706661 -0.003583828 0.002784913 -0.002225907 0.002513704 0.002700272 -0.002932919 0.000403623 0.003016723 0.001523100 -0.000455472 0.003254057 0.000604580 -0.003105111 -0.002246397 -0.000832246 -0.004621520 0.001721654 -0.000165216 0.070005532 0.014148847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.250243326407 -953.250324918934 -0.000081592527 -953.250324952031 -0.000000033097 -953.250266465655 0.000058486376 -953.250268585168 -0.000002119513 -953.250267190584 0.000001394584 -953.250270290351 -0.000003099767 -953.250270333527 -0.000000043175 -953.250270334266 -0.000000000739 -953.250270334622 -0.000000000357 -953.250270334615 0.000000000007 -953.250270335 11 9.486077802620e+02 -5.351418584352e+03 1.885327660569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.820589 -18.759200 -18.744795 -14.078789 -14.070405 -10.060492 -10.017013 -9.975994 -9.942603 -9.922438 -9.914295 -9.914212 -9.913933 -9.913729 -9.913486 -9.913135 -9.912905 -9.912899 -9.911687 -9.910592 -9.909687 -1.028986 -0.972492 -0.949040 -0.923137 -0.798446 -0.784665 -0.777810 -0.713325 -0.690319 -0.683677 -0.681348 -0.677793 -0.640523 -0.591744 -0.572875 -0.556754 -0.554446 -0.544614 -0.533707 -0.508346 -0.472028 -0.458502 -0.453129 -0.438222 -0.423767 -0.421672 -0.414619 -0.413986 -0.406612 -0.397864 -0.393024 -0.382400 -0.380511 -0.378630 -0.373592 -0.361437 -0.353133 -0.350242 -0.332722 -0.331564 -0.326687 -0.320203 -0.313209 -0.309773 -0.305300 -0.286981 -0.257315 -0.241080 -0.235621 -0.233533 -0.230853 -0.222949 -0.215704 -0.210539 -0.050697 -0.047114 -0.043347 -0.043056 -0.034528 -0.013507 0.037450 0.051645 0.076783 0.085334 0.092911 0.095439 0.104545 0.105767 0.112697 0.124594 0.127177 0.130011 0.134204 0.137057 0.140428 0.141154 0.145759 0.154025 0.157520 0.160514 0.163063 0.169888 0.176892 0.184500 0.205898 0.209832 0.216288 0.222802 0.224545 0.238830 0.242572 0.254751 0.262359 0.265679 0.266477 0.270245 0.276585 0.285166 0.287675 0.295023 0.302520 0.311968 0.316641 0.326294 0.327278 0.337409 0.345665 0.349025 0.350589 0.352023 0.358484 0.360810 0.366000 0.369874 0.376998 0.379881 0.383386 0.388143 0.395372 0.399497 0.402504 0.408137 0.412885 0.417818 0.425612 0.428730 0.432205 0.450229 0.461340 0.469893 0.476057 0.479478 0.481718 0.491433 0.509421 0.515759 0.527326 0.549573 0.563422 0.589429 0.594845 0.602539 0.613089 0.616390 0.619692 0.626265 0.639343 0.639880 0.653810 0.660053 0.696226 0.705996 0.710113 0.723033 0.723988 0.749713 0.771010 0.783557 0.812588 0.836053 0.846369 0.868097 0.876888 0.890390 0.897559 0.902903 0.906126 0.911062 0.919764 0.936345 0.954973 0.964692 0.977849 0.993975 1.005873 1.026154 1.035465 1.042399 1.066614 1.073553 1.105531 1.107200 1.115418 1.143707 1.159434 1.164975 1.185563 1.224693 1.242363 1.252537 1.291568 1.305421 1.374319 1.437032 1.464217 1.474477 1.494541 1.662454 1.686445 1.745602 22.269545 22.309332 22.365231 22.381140 22.514776 22.524999 22.549093 22.549971 22.596099 22.616148 22.623332 22.659709 22.663758 22.672204 22.762055 22.770426 31.436485 31.475704 41.514419 41.534239 41.556148 29.115269 29.117086 29.117491 22.047242 22.046376 15.958900 15.958947 15.957603 15.956576 15.955426 15.955292 15.956147 15.956212 15.955348 15.956441 15.954621 15.955085 15.956166 15.954823 15.954653 15.956249 2.384711 2.308445 2.744364 2.463699 1.914987 1.548145 1.635585 1.607717 1.672197 1.607917 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13229 0.85940 0.94234 0.89451 0.99947 1.25180 1.19598 0.19888 0.44137 0.40568 1.13252 0.85917 0.97340 0.85659 1.26980 1.05638 1.05882 0.42546 0.31966 0.30930 1.13253 0.85918 0.97536 0.85407 1.02533 1.28539 1.06614 0.37951 0.43356 0.23281 1.15916 0.83115 0.81906 0.69371 0.98031 1.05401 1.03444 0.11626 0.23671 0.19893 1.15918 0.83114 0.82848 0.70145 1.23245 0.91881 0.93783 0.47687 0.10597 0.15670 1.17428 0.81410 0.72861 0.73967 0.79958 0.97641 0.87796 0.07661 0.24721 0.12488 1.17441 0.81401 0.75691 0.38048 0.88534 0.89379 0.80285 -0.13554 -0.20111 0.10907 1.17441 0.81405 0.75302 0.55706 0.89208 0.91189 0.80465 0.08398 0.22018 0.21613 1.17439 0.81404 0.75208 0.55995 0.91021 0.89714 0.80444 0.18448 0.10116 0.17871 1.17450 0.81431 0.80025 0.13329 0.82544 0.83303 0.81304 0.09677 0.09428 0.12850 1.17442 0.81415 0.75597 0.52071 0.90622 0.89767 0.79917 0.14620 0.03876 0.16980 1.17442 0.81414 0.75568 0.52393 0.88712 0.91462 0.80155 -0.00127 0.16402 0.19415 1.17443 0.81417 0.75601 0.53309 0.90127 0.89301 0.80605 0.11190 0.03626 0.21229 1.17448 0.81404 0.77621 0.30591 0.74072 0.92801 0.85426 -0.09850 -0.06624 0.16698 1.17462 0.81420 0.80097 0.21629 0.72032 0.84679 0.89367 0.15801 0.05736 0.03983 1.17436 0.81412 0.75371 0.52871 0.93907 0.89241 0.79440 0.08164 0.11985 0.22601 1.17436 0.81411 0.75196 0.54947 0.90943 0.91920 0.79521 0.05187 0.19201 0.23579 1.17419 0.81435 0.72740 0.70925 0.94174 0.91488 0.88342 0.24018 0.19939 0.15281 1.17442 0.81414 0.75646 0.52852 0.90590 0.92168 0.77364 -0.02724 0.13623 0.22468 1.17442 0.81418 0.75716 0.51373 0.91768 0.90837 0.77646 0.05797 0.04747 0.22867 1.17441 0.81419 0.75485 0.52943 0.93394 0.89351 0.77873 0.13964 0.01553 0.21309 0.50974 0.22420 0.50464 0.23185 0.51541 0.24691 0.51476 0.23666 0.49021 0.18288 0.51587 0.25616 0.51584 0.25588 0.51568 0.25353 0.50879 0.20686 0.51186 0.23408 0.50296 0.23808 0.51017 0.27242 0.50329 0.23992 0.51532 0.25564 0.51558 0.25387 0.51545 0.25418 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 O O O N N 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 -0.321729 -0.261106 -0.243866 -0.123730 -0.348893 -0.559313 0.519795 -0.427437 -0.376616 0.286596 -0.223058 -0.228340 -0.238490 0.404139 0.277933 -0.324291 -0.393424 -0.757597 -0.208435 -0.196114 -0.247327 0.266055 0.263508 0.237683 0.248580 0.326917 0.227973 0.228277 0.230785 0.284354 0.254057 0.258960 0.217408 0.256790 0.229044 0.230544 0.230369 0.00000 3.80766650e-01 8.04740217e-02 -1.87060702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9678 0.2045 -4.7546 4.8564 -102.6901 -117.4693 -127.0862 -1.8226 -1.2283 7.7024 13.0584 -1.7208 -11.3377 -1.8226 -1.2283 7.7024 -50.7310 23.5388 -15.0615 -11.1183 1.3565 -33.8716 11.0455 -8.0487 -43.5390 -18.4192 -7159.4479 -2103.8977 -614.8946 -42.7501 8.7889 56.8832 30.0357 115.8520 -79.7820 -1564.8271 -1536.3840 -482.5490 -46.6791 -29.6772 47.7877 0 -953.2502703 7.609E-9 5.831E-6 9.708615,-1.2793409,-8.4292741,-1.3550427,-0.9131754,5.7265694 C01 [X(C16H16N2O3)] 0.3807667 0.080474 -1.870607 @ -0.000004407 -0.000004787 0.000008002 0.000002683 -0.000013966 -0.000007614 0.000001493 -0.000003010 -0.000008944 -0.000011765 -0.000005171 0.000006692 0.000009373 0.000010348 0.000002551 -0.000005663 0.000005497 0.000006019 0.000015278 -0.000014959 -0.000013895 -0.000001505 0.000011945 0.000004889 -0.000001698 0.000009335 -0.000002329 0.000004699 0.000013200 -0.000003670 -0.000005210 0.000007531 0.000003223 -0.000005536 0.000000483 0.000010702 0.000000305 0.000002446 -0.000002317 -0.000005087 0.000004379 -0.000001267 0.000002900 -0.000007117 -0.000013614 0.000007171 -0.000011645 0.000001157 0.000000582 -0.000002931 -0.000000716 -0.000000281 0.000016057 0.000007012 -0.000001795 -0.000000521 0.000003458 0.000001079 0.000000214 -0.000000452 0.000001185 -0.000004232 0.000002402 -0.000009179 -0.000004720 -0.000003244 0.000007863 -0.000004743 0.000007530 -0.000001206 -0.000000448 -0.000004588 -0.000002996 -0.000000796 0.000000606 -0.000005198 0.000002131 -0.000000023 0.000000493 0.000002640 -0.000001494 -0.000000234 0.000003035 0.000003754 -0.000000052 0.000002156 0.000003768 -0.000000622 0.000000150 0.000005040 0.000000896 0.000000003 -0.000001719 0.000000217 -0.000000266 -0.000005178 0.000004513 -0.000003691 -0.000004976 0.000002674 -0.000001567 -0.000006934 -0.000001893 -0.000003562 0.000004093 0.000000919 -0.000001622 -0.000000461 0.000000004 -0.000001800 0.000002538 268.1827999999999 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000191275 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-306.inp" -scrdir="/scratch/" chk=000191275-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191275 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000036 0.125469 0.028437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.544190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.2329063489 242 568 242 75 75 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 37 37 37 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 0 268.1827999999999 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376678 0.000000 3.797061 4.479655 0.000000 2.289787 2.340223 2.797892 0.000000 2.596021 3.599567 2.329318 1.398607 0.000000 3.697893 2.867820 3.245870 1.487820 2.470107 0.000000 4.654666 3.927686 4.348505 2.501500 3.101932 1.522400 0.000000 5.773952 5.264603 4.654358 3.555894 3.736903 2.553391 1.415757 0.000000 4.871916 4.014975 5.505355 3.146020 3.850477 2.552358 1.419220 2.442819 0.000000 1.410050 1.253039 3.572594 1.393926 2.433986 2.503023 3.576870 4.807332 3.851864 0.000000 6.853662 6.371783 5.971304 4.754421 4.842333 3.855950 2.458726 1.414738 2.824393 5.947854 0.000000 6.107545 5.380545 6.653293 4.451694 4.926327 3.852204 2.457992 2.823005 1.411400 5.200933 2.446568 0.000000 6.998811 6.422758 6.855074 5.120264 5.349915 4.365238 2.842841 2.449509 2.449941 6.113684 1.413269 1.415977 0.000000 1.430600 2.920915 5.004426 3.650992 4.013378 4.968283 5.934702 7.130388 5.977615 2.487173 8.175653 7.186600 8.202204 0.000000 3.363649 4.477408 1.261796 2.437503 1.399045 3.210488 4.018372 4.335856 5.024971 3.357167 5.517546 6.070794 6.284620 4.673586 0.000000 2.514114 2.924065 6.131716 4.375806 5.034702 5.484023 6.358691 7.678913 6.151833 3.045505 8.648184 7.320023 8.493141 1.412741 5.860341 0.000000 2.382937 4.232308 5.343582 4.632366 4.653186 6.029639 7.035369 8.117941 7.189655 3.662290 9.182970 8.367905 9.296310 1.411332 5.009451 2.465433 0.000000 4.335971 5.845929 2.459635 3.773167 2.454366 4.573382 5.086288 5.148489 6.013822 4.648731 6.110530 6.852450 6.898026 5.525225 1.523846 6.816891 5.572802 0.000000 3.772374 4.252117 7.334089 5.769384 6.347811 6.888099 7.767157 9.090339 7.506026 4.438524 10.040225 8.626018 9.835138 2.426700 7.086900 1.414148 2.823062 7.939357 0.000000 3.691834 5.234762 6.697212 5.966776 6.053902 7.327802 8.326149 9.461070 8.371075 4.882286 10.500026 9.523760 10.530083 2.434982 6.409130 2.841506 1.411184 6.911373 2.444317 0.000000 4.237496 5.247969 7.586592 6.449140 6.786130 7.702539 8.650945 9.899123 8.514157 5.200036 10.890994 9.643440 10.777470 2.812711 7.329884 2.461560 2.450133 7.990357 1.413398 1.414908 0.000000 4.245321 3.611421 2.643355 2.105074 2.690481 1.104540 2.182112 2.656267 3.469395 3.182161 4.067328 4.637486 4.878419 5.543422 2.924846 6.205650 6.450394 4.288115 7.581774 7.783199 8.283172 0.000000 3.873971 2.340335 3.923831 2.075003 3.342064 1.103281 2.181541 3.328249 2.825801 2.494483 4.533902 4.175956 4.875347 4.938141 4.076897 5.210404 6.115649 5.520095 6.575306 7.309502 7.511778 1.789778 0.000000 6.008206 5.615421 4.144785 3.762521 3.776532 2.754093 2.176043 1.097167 3.436904 5.087067 2.180651 3.920171 3.443114 7.404687 4.010665 8.084297 8.282534 4.781737 9.493627 9.661771 10.209479 2.395445 3.591877 0.000000 4.365566 3.303127 5.706174 3.046932 3.977962 2.750470 2.178823 3.436087 1.097100 3.343592 3.921454 2.178587 3.444298 5.291734 5.251903 5.275916 6.587156 6.331573 6.589306 7.671672 7.677730 3.817942 2.716602 4.341633 0.000000 2.814301 4.091566 3.246942 2.073728 1.022035 3.145750 3.385107 3.975010 3.848554 2.916253 4.844535 4.736638 5.177040 4.136483 2.120636 5.128962 4.727668 2.610155 6.395228 6.082002 6.807666 3.535294 4.016493 4.186409 3.976490 0.000000 7.763736 7.373843 6.480735 5.640695 5.575101 4.731406 3.449040 2.179331 3.920185 6.901280 1.095799 3.440917 2.179072 9.121350 6.061263 9.665091 10.063670 6.487063 11.061092 11.407351 11.865874 4.749863 5.450242 2.509360 5.017235 5.579149 0.000000 6.568158 5.805147 7.572387 5.186076 5.707857 4.727607 3.449210 3.918852 2.176475 5.732812 3.439927 1.095863 2.180596 7.500439 6.940960 7.468491 8.713737 7.695975 8.689035 9.770914 9.764802 5.603232 4.916850 5.016016 2.507703 5.416011 4.347178 0.000000 7.990065 7.451214 7.883217 6.183293 6.346268 5.461027 3.938632 3.443480 3.442959 7.153590 2.180432 2.182557 1.095793 9.163002 7.268375 9.416778 10.246431 7.764866 10.727790 11.455899 11.679467 5.954273 5.950380 4.349457 4.349653 6.086815 2.512295 2.513066 0.000000 2.789589 2.353153 6.242692 4.131525 5.026512 5.021530 5.796095 7.175257 5.456614 2.815335 8.090973 6.608762 7.848077 2.182337 5.997721 1.090916 3.453036 7.086123 2.185419 3.932254 3.452355 5.848870 4.609961 7.669172 4.498434 5.148380 9.143219 6.702336 8.757978 0.000000 2.550444 4.678017 4.774451 4.569372 4.296520 5.997687 7.011383 7.951215 7.331876 3.877381 9.038671 8.493566 9.283851 2.166147 4.404268 3.444847 1.094046 4.768636 3.916790 2.192598 3.451692 6.273037 6.248725 8.003610 6.876700 4.383437 9.840023 8.939767 10.237308 4.340825 0.000000 4.520509 6.244996 2.766208 4.420908 3.195616 5.351232 6.038373 6.187089 6.949314 5.058041 7.196146 7.857878 7.971268 5.516365 2.148000 6.888466 5.297268 1.103249 7.880774 6.550146 7.746625 5.033637 6.200562 5.784962 7.164147 3.387953 7.577914 8.671365 8.850055 7.309119 4.358846 0.000000 4.361248 6.032655 3.369868 3.950410 2.552795 4.856425 5.126740 5.213820 5.846205 4.795108 5.993511 6.547636 6.616544 5.514508 2.210738 6.764638 5.573311 1.103475 7.865057 6.877187 7.923558 4.787451 5.833678 5.039238 6.155852 2.255888 6.395140 7.301017 7.407182 7.032889 4.818577 1.795478 0.000000 5.323152 6.601169 2.788416 4.418090 3.171790 4.920333 5.296341 5.065291 6.351343 5.458950 5.954475 7.078687 6.906488 6.563792 2.155769 7.827972 6.650366 1.103474 8.987092 7.992176 9.069049 4.453679 5.923044 4.523333 6.827191 3.375763 6.151990 7.995951 7.721045 8.031372 5.839244 1.778468 1.795159 0.000000 4.671587 4.732590 8.235686 6.490671 7.196601 7.482407 8.292817 9.662288 7.898792 5.138057 10.556243 8.964257 10.245551 3.418202 8.014563 2.167914 3.918598 8.928082 1.095548 3.438538 2.178637 8.238541 7.051963 10.134561 6.905156 7.236636 11.608292 8.921101 11.101592 2.505424 5.012268 8.921396 8.836791 9.960341 0.000000 4.553163 6.241470 7.203381 6.797829 6.727850 8.188958 9.204194 10.272637 9.314930 5.807664 11.320716 10.453645 11.404940 3.426933 6.922262 3.936837 2.171275 7.246100 3.439869 1.095343 2.182635 8.563271 8.235451 10.410114 8.665594 6.735871 12.186367 10.726141 12.324631 5.027556 2.524643 6.737308 7.220322 8.312793 4.348097 0.000000 5.332141 6.261433 8.631269 7.541290 7.873808 8.779905 9.722877 10.982902 9.543128 6.279522 11.960204 10.647296 11.809219 3.907848 8.392349 3.451565 3.442712 9.006649 2.180521 2.181788 1.095142 9.361057 8.553529 11.302387 8.675344 7.875153 12.942304 10.716402 12.692736 4.355566 4.361099 8.708166 8.927095 10.089565 2.512233 2.517825 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:18,13,21,11,12,19,20,8,9,16,17,6,15,7,14,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s7;s1s2s4;s8;s9;s11s12;s1;s3s5;s14;s14;s15;s16;s17;s19s20;s6;s6;s8;s9;s5;s11;s12;s13;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5239577 0.1596435 0.1336763 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= 12561 NPrTT= 64750 LenC2= 10731 LenP2D= 33897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -952.803348947693 -952.415924702214 0.387424245479 -953.092711201359 -0.676786499145 -953.185674699216 -0.092963497857 -953.238115313033 -0.052440613817 -953.249555849798 -0.011440536765 -953.250314010823 -0.000758161025 -953.250405734799 -0.000091723976 -953.250426291102 -0.000020556303 -953.250299317076 0.000126974026 -953.250301333654 -0.000002016578 -953.250300513535 0.000000820119 -953.250303798429 -0.000003284894 -953.250304053382 -0.000000254952 -953.250304057865 -0.000000004483 -953.250304057905 -0.000000000040 -953.250304058031 -0.000000000126 -953.250304058027 0.000000000003 -953.250304058 18 9.486075975180e+02 -5.351418513846e+03 1.885327705921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.06D+02 6.51D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.14D+02 1.71D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D-01 6.04D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.73D-04 9.79D-04. 84 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.94D-08 2.22D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.44D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.20D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.993 -12.080 196.135 5.644 1.054 125.483 409.157 -34.664 385.673 17.130 5.266 242.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3870.600S 2017-10-20T13:31:20.000+02:00 -18.82059 -18.75921 -18.74479 -14.07878 -14.07041 -10.06049 -10.01702 -9.97600 -9.94261 -9.92244 -9.91430 -9.91421 -9.91393 -9.91372 -9.91348 -9.91314 -9.91290 -9.91290 -9.91168 -9.91059 -9.90969 -1.02899 -0.97249 -0.94904 -0.92314 -0.79845 -0.78467 -0.77781 -0.71333 -0.69032 -0.68368 -0.68135 -0.67779 -0.64052 -0.59174 -0.57288 -0.55675 -0.55445 -0.54461 -0.53371 -0.50835 -0.47202 -0.45850 -0.45314 -0.43822 -0.42377 -0.42167 -0.41462 -0.41399 -0.40661 -0.39786 -0.39302 -0.38240 -0.38052 -0.37863 -0.37359 -0.36144 -0.35313 -0.35024 -0.33272 -0.33156 -0.32668 -0.32020 -0.31321 -0.30977 -0.30530 -0.28698 -0.25732 -0.24108 -0.23562 -0.23353 -0.23085 -0.22295 -0.21570 -0.21054 -0.05069 -0.04711 -0.04335 -0.04305 -0.03453 -0.01350 0.03745 0.05164 0.07678 0.08534 0.09292 0.09544 0.10455 0.10577 0.11270 0.12460 0.12719 0.13001 0.13421 0.13706 0.14043 0.14116 0.14575 0.15402 0.15753 0.16051 0.16307 0.16989 0.17688 0.18450 0.20589 0.20983 0.21630 0.22282 0.22455 0.23885 0.24259 0.25476 0.26236 0.26567 0.26648 0.27026 0.27661 0.28521 0.28770 0.29504 0.30252 0.31195 0.31665 0.32630 0.32728 0.33740 0.34570 0.34902 0.35060 0.35200 0.35849 0.36082 0.36600 0.36988 0.37701 0.37985 0.38339 0.38815 0.39538 0.39950 0.40252 0.40812 0.41284 0.41779 0.42561 0.42872 0.43221 0.45024 0.46132 0.46990 0.47604 0.47947 0.48170 0.49144 0.50942 0.51574 0.52730 0.54956 0.56343 0.58941 0.59485 0.60254 0.61307 0.61639 0.61968 0.62627 0.63933 0.63989 0.65378 0.65999 0.69623 0.70599 0.71012 0.72302 0.72399 0.74972 0.77098 0.78356 0.81258 0.83608 0.84638 0.86810 0.87690 0.89041 0.89756 0.90291 0.90612 0.91106 0.91976 0.93635 0.95499 0.96469 0.97784 0.99399 1.00588 1.02614 1.03546 1.04240 1.06661 1.07356 1.10554 1.10721 1.11543 1.14371 1.15944 1.16498 1.18557 1.22471 1.24237 1.25254 1.29158 1.30542 1.37433 1.43704 1.46422 1.47447 1.49456 1.66245 1.68643 1.74560 22.26954 22.30933 22.36524 22.38114 22.51477 22.52500 22.54910 22.54997 22.59610 22.61615 22.62333 22.65971 22.66376 22.67221 22.76205 22.77043 31.43648 31.47571 41.51442 41.53424 41.55615 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 O O O N N 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 -0.321731 -0.261113 -0.243851 -0.123821 -0.348848 -0.559485 0.519637 -0.427461 -0.376383 0.286745 -0.222982 -0.228378 -0.238458 0.403995 0.277874 -0.324174 -0.393419 -0.757573 -0.208422 -0.196078 -0.247341 0.266129 0.263567 0.237692 0.248460 0.326911 0.227949 0.228291 0.230764 0.284342 0.254046 0.258961 0.217414 0.256788 0.229045 0.230534 0.230377 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 O O O N N C C C C C C C C C C C C C C C C -0.321731 -0.261113 -0.243851 -0.123821 -0.021938 -0.029789 0.519637 -0.189770 -0.127923 0.286745 0.004967 -0.000087 -0.007694 0.403995 0.277874 -0.039832 -0.139373 -0.024410 0.020623 0.034456 -0.016964 0.00000 -4.32747423e-01 9.13934760e-02 -1.85874608e+00 2.57992705e+02 -1.20801277e+01 1.96135219e+02 5.64420255e+00 1.05411069e+00 1.25483281e+02 -7.3444 -6.4985 -0.0002 0.0002 0.0004 6.1664 8.4708 11.7263 21.3183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9086 9.7307 21.0054 22.3709 41.6543 60.4944 65.7285 70.1190 83.1377 126.3554 142.3732 198.0527 221.0294 250.5963 271.7867 332.3601 338.2764 365.7054 400.8282 402.4042 408.3126 446.4527 474.5685 494.1696 516.8644 539.2656 585.2007 595.9860 608.6157 616.8471 653.7133 678.6744 684.6487 691.6610 707.2054 755.3236 758.6957 783.9050 814.4414 831.8959 842.9320 857.4739 909.4114 918.4561 922.4643 960.0901 966.7437 980.2988 986.3417 989.8540 990.6256 992.6349 999.0466 1019.8634 1026.1349 1038.4450 1038.9833 1080.6893 1090.4269 1160.5469 1170.3326 1172.8779 1177.9417 1187.3602 1191.3127 1215.3687 1223.9194 1273.5239 1310.7065 1320.9641 1350.7128 1367.4232 1384.9159 1386.7650 1387.5510 1441.6588 1442.0053 1448.9764 1454.8277 1468.4475 1473.6200 1474.6263 1486.9679 1595.0199 1595.3741 1608.4435 1615.1752 1631.2324 1652.5031 3000.3620 3022.2702 3086.8374 3101.7986 3104.7432 3119.4972 3121.6626 3132.3680 3134.6172 3143.5125 3146.6983 3160.3618 3163.7236 3173.3083 3201.0759 3532.2100 4.6565 3.8480 4.2858 5.0715 4.3210 3.6798 2.2217 2.1310 5.6742 4.4976 6.2454 5.0755 5.2052 4.6421 4.7282 5.0785 5.4573 3.0810 2.7465 2.7988 2.8914 2.2859 2.3902 3.0234 3.1524 5.0228 5.6029 3.2792 6.3618 6.1897 4.4723 8.9679 4.8728 2.3784 1.7171 2.3737 1.7156 4.1522 3.5750 1.2712 5.0325 1.2475 1.4524 2.3778 1.9124 2.2906 1.3747 1.3969 2.7746 1.7988 4.9766 1.7697 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