Gaussian 09 GINC-KIMIK2120 CBGUSER 000156672 EM64L-G09RevD.01 31-Aug-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 269.18910319999986 0 1 AuxInfo=1/0/N:19,10,21,8,7,18,12,20,14,15,6,9,17,13,16,11,1,5,4,3,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:43FONN2NCCCC3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s6;s4s9;s5s8;s11;s9;s13;s1s13;s2s14s16;s15;s15;s4s18;s2;s6;s7;s7;s8;s8;s3;s10;s10;s10;s12;s12;s14;s18;s5;s5;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2708.inp" -scrdir="/scratch/" chk=000156672.chk nprocshared=8 mem=21GB #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 000156672 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 19 16 14 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 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 20 21 21 21 16 17 21 6 9 27 11 20 12 35 36 7 10 22 8 23 24 12 25 26 11 14 28 29 30 13 31 32 15 16 17 33 18 19 17 20 34 37 38 39 40 41 42 43 1.3419 1.3601 1.4271 1.448 1.3833 1.0144 1.3464 1.3528 1.4583 1.0193 1.0195 1.5345 1.5253 1.0966 1.5338 1.0972 1.0981 1.5283 1.0973 1.0965 1.4099 1.4138 1.0956 1.0933 1.0964 1.4106 1.0952 1.0952 1.4014 1.4052 1.3893 1.0857 1.3876 1.4964 1.392 1.3801 1.0844 1.095 1.095 1.0962 1.085 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 6 6 9 11 12 12 35 3 3 3 7 7 10 6 6 6 8 8 23 7 7 7 12 12 25 3 3 11 6 6 6 28 28 29 4 4 9 5 5 5 8 8 31 11 11 15 9 9 17 13 13 18 1 1 13 2 2 14 15 15 20 15 15 15 37 37 38 4 4 18 2 2 2 41 41 42 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 21 9 27 27 20 35 36 36 7 10 22 10 22 22 8 23 24 23 24 24 12 25 26 25 26 26 11 14 14 28 29 30 29 30 30 9 13 13 8 31 32 31 32 32 15 16 16 17 33 33 18 19 19 13 17 17 14 16 16 20 34 34 37 38 39 38 39 39 18 40 40 41 42 43 42 43 43 117.1067 123.569 118.6934 117.3555 118.2179 109.6293 109.6223 105.8971 110.2614 108.6001 111.2032 110.9429 105.9036 109.9297 112.5603 109.5118 109.5505 109.4346 108.8088 106.8068 111.0846 109.1822 110.4858 110.0414 108.8852 107.0787 121.3995 119.4292 119.1713 110.4062 113.2421 111.0097 107.3025 107.6146 107.0136 118.874 121.8555 119.2706 110.3362 109.0759 109.0309 110.4332 110.4022 107.4984 118.0814 120.3375 121.5811 121.2484 122.2906 116.4578 120.1984 123.0156 116.786 121.3916 118.2129 120.3955 120.1017 120.3215 119.5768 117.5351 122.3612 120.1036 110.7197 110.7121 111.9201 110.1084 106.6085 106.6169 124.1117 115.0454 120.8429 110.5 110.4889 108.2653 110.1284 108.7028 108.6953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 9 9 9 27 27 27 6 6 27 27 20 20 11 11 35 35 35 36 36 36 3 3 3 10 10 10 22 22 22 3 3 3 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 14 14 3 3 11 11 4 4 9 9 11 11 16 16 11 11 15 15 9 9 33 33 13 13 19 19 13 13 13 18 18 18 1 1 13 13 15 15 34 34 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 21 21 21 6 6 6 6 6 6 9 9 9 9 11 11 20 20 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 14 16 41 42 43 7 10 22 7 10 22 11 14 11 14 9 13 18 40 8 31 32 8 31 32 8 23 24 8 23 24 8 23 24 28 29 30 28 29 30 28 29 30 12 25 26 12 25 26 12 25 26 5 31 32 5 31 32 5 31 32 4 13 4 13 17 33 17 33 15 16 15 16 18 19 18 19 1 17 1 17 2 16 2 16 20 34 20 34 37 38 39 37 38 39 2 14 2 14 4 40 4 40 90.0345 -89.9988 61.0304 -61.1041 179.971 160.1074 -78.1406 42.9454 -27.1845 94.5674 -144.3466 -179.999 -0.0058 7.2024 -172.8043 -180.0 0.0064 -0.0123 179.9944 57.9833 -63.4915 179.3905 -57.8591 -179.3339 63.5482 -57.4493 -179.4188 63.75 -177.8025 60.2281 -56.6031 62.9521 -59.0174 -175.8486 -179.2646 60.3954 -60.0064 -57.93 -178.27 61.3282 58.869 -61.471 178.1272 177.3647 -61.1008 56.4098 -60.6221 60.9124 178.423 55.7428 177.2773 -65.212 179.1521 -60.1821 58.5629 58.1215 178.7872 -62.4678 -58.9557 61.71 -179.545 -0.006 179.9878 -179.9993 -0.0055 -179.9919 -0.674 0.0015 179.3194 0.0031 179.9935 -179.9905 -0.0001 -0.0074 -179.9222 -179.9977 0.0875 179.9851 0.0098 -0.0248 179.9999 179.975 0.0081 0.6191 -179.3478 0.0022 -179.9736 179.9222 -0.0537 -61.2518 61.1595 179.9566 118.8307 -118.758 0.0392 0.0434 -179.9898 -179.9806 -0.0137 0.0079 -179.9991 179.9844 -0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12543 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.17D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00337 0.00385 0.00421 0.00529 0.00738 0.00914 0.01032 0.01266 0.01582 0.01620 0.01717 0.01940 0.01955 0.01996 0.02046 0.02073 0.02122 0.02160 0.02247 0.02292 0.02305 0.02333 0.02356 0.02449 0.02930 0.03364 0.03498 0.03876 0.04047 0.04756 0.04786 0.04824 0.05383 0.05581 0.05647 0.06061 0.07164 0.07260 0.08347 0.08583 0.09923 0.10213 0.10652 0.12228 0.12387 0.13211 0.15093 0.15778 0.15942 0.15985 0.15995 0.15997 0.16000 0.16001 0.16002 0.16005 0.16021 0.16062 0.16112 0.16156 0.16446 0.17119 0.17854 0.21188 0.21656 0.21994 0.22281 0.22454 0.22900 0.23613 0.24470 0.24700 0.24897 0.25027 0.25068 0.25540 0.29018 0.29227 0.29443 0.30058 0.31440 0.32868 0.33661 0.33920 0.33948 0.33994 0.34034 0.34075 0.34086 0.34158 0.34166 0.34206 0.34220 0.34249 0.34333 0.34413 0.34432 0.34506 0.35349 0.35370 0.35453 0.36110 0.37091 0.38700 0.39803 0.41002 0.41480 0.43835 0.44268 0.44404 0.44462 0.45184 0.45908 0.46664 0.47983 0.48322 0.49512 0.53185 0.53394 0.55003 0.56094 0.64119 RFO step: Lambda=-7.64200917D-08. 1 2 3 0.00092762 0.00000154 0.00000000 0.00000071 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.70177 2.64265 2.78813 2.77777 2.60350 1.94139 2.60507 2.54495 2.79108 1.93774 1.93760 2.92671 2.93193 2.09973 2.92009 2.09408 2.10085 2.93541 2.09806 2.09474 2.75865 2.65565 2.08980 2.08692 2.08914 2.74031 2.09396 2.09382 2.74078 2.69821 2.69448 2.06357 2.65407 2.86602 2.65542 2.69040 2.06938 2.08648 2.08645 2.08505 2.07055 2.08242 2.08764 2.08030 2.10803 2.19556 2.09982 1.98513 2.06080 1.98584 1.98747 1.94305 1.90668 1.95082 1.88229 1.94546 1.88286 1.89338 1.99229 1.88790 1.89678 1.91280 1.91632 1.85236 1.96963 1.91010 1.91696 1.90235 1.90504 1.85626 2.03186 2.17781 2.07351 1.93336 1.93857 1.92606 1.88958 1.89082 1.88388 2.02178 2.15665 2.10475 2.01990 1.88376 1.88423 1.90612 1.90949 1.85308 2.04384 2.04843 2.19086 2.11523 2.13322 2.03473 2.05085 2.15124 2.08107 2.07427 2.07336 2.13511 1.97965 2.21447 2.08872 2.11662 2.08692 2.07965 1.94679 1.94725 1.92326 1.85490 1.89473 1.89454 2.13761 2.03869 2.10689 1.94389 1.93823 1.81860 1.91229 1.92646 1.92288 2.79443 -0.37588 1.27514 -0.86137 -2.93117 2.74670 -1.37511 0.70462 -0.47853 1.68284 -2.52062 3.10880 -0.03306 0.04608 -3.09578 3.13926 -0.00179 0.00111 3.14136 1.11852 -1.02260 -3.01876 -1.13340 3.00866 1.01250 -1.13630 3.01279 1.00894 2.98235 0.84826 -1.15559 0.90542 -1.22867 3.05067 3.04000 0.93938 -1.14925 -1.10379 3.07877 0.99015 0.96685 -1.13377 3.06079 3.10944 -1.05219 0.97951 -1.05335 1.06821 3.09991 0.97485 3.09640 -1.15508 -3.14033 -1.01108 1.01032 1.01692 -3.13701 -1.11562 -1.00372 1.12554 -3.13625 -0.02116 3.11991 3.12069 -0.02143 -3.11314 0.03297 0.02818 -3.10890 0.00219 3.13379 -3.13883 -0.00723 -0.00188 -3.13625 -3.13256 0.01625 -3.07843 0.03069 0.05223 -3.12184 3.10934 -0.00582 -0.03652 3.13151 0.00134 -3.13793 3.13601 -0.00325 -1.06369 1.00786 3.11371 2.08524 -2.12639 -0.02055 -0.02703 3.08424 -3.13616 -0.02490 -0.00095 -3.14115 3.13832 -0.00188 -0.00004 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00010 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00007 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00011 0.00011 0.00013 0.00029 0.00030 0.00032 -0.00002 -0.00006 -0.00005 -0.00005 -0.00009 -0.00009 -0.00005 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00017 -0.00016 -0.00018 -0.00012 -0.00010 -0.00013 -0.00012 -0.00010 -0.00013 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00009 -0.00004 -0.00008 -0.00021 -0.00029 -0.00021 -0.00010 -0.00002 0.00012 0.00023 0.00026 0.00037 -0.00016 -0.00015 -0.00028 -0.00028 -0.00050 -0.00023 -0.00038 -0.00010 0.00014 0.00024 0.00007 0.00017 0.00011 0.00003 0.00011 0.00003 0.00102 0.00096 0.00091 0.00103 0.00096 0.00092 0.00032 0.00020 0.00005 -0.00007 0.00000 0.00008 0.00008 0.00016 0.00000 -0.00003 0.00009 0.00006 0.00003 -0.00004 0.00002 0.00001 0.00010 0.00005 0.00006 0.00004 -0.00006 -0.00003 0.00009 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00014 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00000 0.00007 0.00000 0.00004 0.00003 0.00005 0.00001 -0.00001 -0.00004 0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00001 -0.00021 0.00007 -0.00001 -0.00014 -0.00015 -0.00017 -0.00002 0.00002 -0.00001 0.00003 -0.00006 0.00004 -0.00008 0.00003 0.00006 -0.00001 0.00000 0.00002 0.00014 -0.00007 -0.00010 -0.00003 0.00001 0.00004 0.00002 -0.00004 0.00002 0.00006 0.00002 0.00002 -0.00005 -0.00008 0.00003 0.00004 -0.00001 -0.00003 -0.00006 -0.00006 -0.00001 0.00005 0.00006 0.00002 0.00002 0.00007 -0.00009 0.00003 0.00003 -0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00007 -0.00005 -0.00013 0.00019 -0.00005 -0.00001 0.00001 0.00000 0.00010 -0.00003 -0.00001 0.00005 0.00000 -0.00012 0.00001 -0.00005 0.00004 -0.00006 0.00000 -0.00011 0.00009 0.00006 0.00000 0.00290 0.00308 -0.00127 -0.00135 -0.00129 0.00067 0.00070 0.00075 -0.00127 -0.00123 -0.00118 -0.00092 -0.00084 0.00091 0.00099 -0.00011 -0.00007 -0.00023 -0.00030 0.00015 0.00017 0.00018 0.00067 0.00069 0.00070 0.00013 0.00019 0.00012 0.00010 0.00015 0.00009 0.00008 0.00013 0.00006 -0.00042 -0.00041 -0.00046 -0.00041 -0.00039 -0.00045 -0.00044 -0.00043 -0.00048 -0.00016 -0.00015 -0.00020 -0.00019 -0.00018 -0.00023 -0.00018 -0.00017 -0.00021 0.00005 -0.00003 0.00005 0.00006 -0.00001 0.00007 0.00003 -0.00005 0.00003 -0.00032 -0.00035 -0.00039 -0.00043 -0.00008 0.00013 0.00000 0.00021 0.00043 0.00053 0.00047 0.00057 -0.00046 -0.00050 -0.00058 -0.00061 -0.00064 -0.00031 -0.00052 -0.00019 0.00044 0.00027 0.00024 0.00007 0.00019 -0.00003 0.00022 0.00001 0.00204 0.00215 0.00198 0.00200 0.00212 0.00194 0.00004 0.00023 -0.00029 -0.00010 0.00018 0.00024 0.00039 0.00046 2.70178 2.64262 2.78822 2.77784 2.60353 1.94135 2.60509 2.54497 2.79117 1.93779 1.93765 2.92675 2.93187 2.09970 2.92018 2.09407 2.10085 2.93539 2.09806 2.09474 2.75851 2.65566 2.08983 2.08693 2.08915 2.74034 2.09396 2.09382 2.74073 2.69821 2.69454 2.06357 2.65411 2.86606 2.65547 2.69041 2.06938 2.08644 2.08649 2.08508 2.07056 2.08241 2.08765 2.08030 2.10809 2.19557 2.09961 1.98521 2.06079 1.98570 1.98732 1.94288 1.90666 1.95084 1.88228 1.94549 1.88280 1.89342 1.99221 1.88793 1.89684 1.91278 1.91632 1.85238 1.96977 1.91003 1.91686 1.90232 1.90505 1.85630 2.03188 2.17777 2.07353 1.93342 1.93859 1.92608 1.88953 1.89075 1.88391 2.02183 2.15664 2.10472 2.01985 1.88370 1.88422 1.90617 1.90954 1.85310 2.04386 2.04851 2.19077 2.11526 2.13325 2.03467 2.05085 2.15127 2.08105 2.07426 2.07342 2.13506 1.97951 2.21466 2.08867 2.11660 2.08693 2.07965 1.94689 1.94722 1.92325 1.85495 1.89473 1.89443 2.13763 2.03863 2.10693 1.94383 1.93823 1.81849 1.91238 1.92653 1.92288 2.79733 -0.37280 1.27387 -0.86273 -2.93246 2.74737 -1.37440 0.70537 -0.47980 1.68161 -2.52180 3.10788 -0.03390 0.04700 -3.09479 3.13915 -0.00186 0.00087 3.14106 1.11867 -1.02243 -3.01858 -1.13273 3.00935 1.01320 -1.13617 3.01298 1.00907 2.98244 0.84841 -1.15550 0.90550 -1.22854 3.05073 3.03958 0.93897 -1.14971 -1.10420 3.07838 0.98970 0.96641 -1.13420 3.06030 3.10928 -1.05234 0.97931 -1.05354 1.06803 3.09969 0.97467 3.09624 -1.15529 -3.14028 -1.01110 1.01037 1.01698 -3.13702 -1.11555 -1.00369 1.12549 -3.13622 -0.02147 3.11955 3.12030 -0.02186 -3.11322 0.03310 0.02818 -3.10869 0.00262 3.13432 -3.13836 -0.00666 -0.00234 -3.13675 -3.13314 0.01564 -3.07908 0.03037 0.05170 -3.12203 3.10978 -0.00555 -0.03628 3.13158 0.00153 -3.13795 3.13623 -0.00325 -1.06166 1.01002 3.11568 2.08724 -2.12427 -0.01860 -0.02699 3.08446 -3.13646 -0.02500 -0.00078 -3.14091 3.13871 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.004399 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.042227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 20 21 21 21 16 17 21 6 9 27 11 20 12 35 36 7 10 22 8 23 24 12 25 26 11 14 28 29 30 13 31 32 15 16 17 33 18 19 17 20 34 37 38 39 40 41 42 43 1.4297 1.3984 1.4754 1.4699 1.3777 1.0273 1.3785 1.3467 1.477 1.0254 1.0253 1.5487 1.5515 1.1111 1.5452 1.1081 1.1117 1.5534 1.1102 1.1085 1.4598 1.4053 1.1059 1.1043 1.1055 1.4501 1.1081 1.108 1.4504 1.4278 1.4259 1.092 1.4045 1.5166 1.4052 1.4237 1.0951 1.1041 1.1041 1.1034 1.0957 1.102 1.1047 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 6 6 9 11 12 12 35 3 3 3 7 7 10 6 6 6 8 8 23 7 7 7 12 12 25 3 3 11 6 6 6 28 28 29 4 4 9 5 5 5 8 8 31 11 11 15 9 9 17 13 13 18 1 1 13 2 2 14 15 15 20 15 15 15 37 37 38 4 4 18 2 2 2 41 41 42 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 21 9 27 27 20 35 36 36 7 10 22 10 22 22 8 23 24 23 24 24 12 25 26 25 26 26 11 14 14 28 29 30 29 30 30 9 13 13 8 31 32 31 32 32 15 16 16 17 33 33 18 19 19 13 17 17 14 16 16 20 34 34 37 38 39 38 39 39 18 40 40 41 42 43 42 43 43 120.781 125.796 120.311 113.7397 118.0753 113.78 113.8735 111.3286 109.2445 111.7736 107.8472 111.4665 107.8797 108.4827 114.1499 108.1689 108.6775 109.5953 109.7969 106.1327 112.8516 109.4408 109.8335 108.9966 109.1509 106.3557 116.4172 124.7794 118.8034 110.7731 111.0719 110.3549 108.2648 108.3363 107.9384 115.8396 123.5671 120.5933 115.732 107.9314 107.9583 109.2126 109.4055 106.1738 117.1034 117.3666 125.5272 121.1935 122.2245 116.5815 117.5048 123.2572 119.2367 118.847 118.7947 122.3327 113.4255 126.8798 119.6747 121.2731 119.5718 119.155 111.5431 111.569 110.1947 106.2778 108.5602 108.5492 122.4761 116.8082 120.7156 111.3766 111.0523 104.1983 109.566 110.3782 110.1727 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 9 9 9 27 27 27 6 6 27 27 20 20 11 11 35 35 35 36 36 36 3 3 3 10 10 10 22 22 22 3 3 3 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 14 14 3 3 11 11 4 4 9 9 11 11 16 16 11 11 15 15 9 9 33 33 13 13 19 19 13 13 13 18 18 18 1 1 13 13 15 15 34 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 17 17 21 21 21 6 6 6 6 6 6 9 9 9 9 11 11 20 20 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 14 16 41 42 43 7 10 22 7 10 22 11 14 11 14 9 13 18 40 8 31 32 8 31 32 8 23 24 8 23 24 8 23 24 28 29 30 28 29 30 28 29 30 12 25 26 12 25 26 12 25 26 5 31 32 5 31 32 5 31 32 4 13 4 13 17 33 17 33 15 16 15 16 18 19 18 19 1 17 1 17 2 16 2 16 20 34 20 34 37 38 39 37 38 39 2 14 2 14 4 40 4 160.1092 -21.5362 73.06 -49.353 -167.9434 157.3745 -78.7877 40.3716 -27.418 96.4198 -144.4209 178.1212 -1.8943 2.6405 -177.375 179.8664 -0.1023 0.0635 179.9866 64.0865 -58.5908 -172.9622 -64.939 172.3836 58.0122 -65.1054 172.6201 57.8082 170.8759 48.6014 -66.2105 51.8769 -70.3975 174.7906 174.179 53.8226 -65.847 -63.2428 176.4008 56.7312 55.3962 -64.9602 175.3702 178.1575 -60.2862 56.1219 -60.3524 61.2039 177.612 55.8545 177.4108 -66.1811 -179.9278 -57.9304 57.8871 58.2651 -179.7375 -63.9201 -57.5089 64.4885 -179.694 -1.2122 178.7575 178.8023 -1.228 -178.3695 1.8891 1.6147 -178.1268 0.1257 179.553 -179.8416 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18910319999986 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4.459332 6.008126 1.476973 3.978696 2.581664 1.553355 5.641699 5.139883 6.375547 0.000000 2.460208 3.801904 3.749747 2.492745 8.277340 5.056035 6.172670 6.339284 2.527570 5.670144 1.450108 7.701076 0.000000 3.747334 2.360954 2.466126 3.688648 7.263415 3.039579 4.475986 4.915632 1.405311 3.530959 2.466332 6.458466 2.875091 0.000000 2.961971 5.064147 4.885067 2.876632 9.036603 6.286645 7.258072 7.330751 3.825597 6.913572 2.474420 8.566612 1.450358 4.323273 0.000000 1.429718 2.507744 4.224729 3.750941 8.849449 5.266699 6.571457 6.786876 2.849453 5.759251 2.458671 8.258563 1.427830 2.447750 2.559091 0.000000 2.440088 1.398433 3.756393 4.224057 8.426238 4.464154 5.880916 6.205652 2.466493 4.865366 2.847989 7.742497 2.481814 1.425856 3.839117 1.405187 0.000000 4.359577 6.239406 4.956129 2.428916 8.675761 6.423488 7.154388 7.178567 4.218878 7.108315 2.760013 8.236415 2.440808 5.078131 1.404474 3.791344 4.918305 0.000000 2.762025 5.486927 6.301578 4.391589 10.403752 7.653967 8.699491 8.743097 5.135210 8.219508 3.899833 10.002075 2.610805 5.353693 1.516635 3.113649 4.518347 2.520608 0.000000 5.159286 6.443084 4.019820 1.346732 7.533895 5.472023 6.009903 6.060692 3.643596 6.211792 2.336995 7.019543 2.814213 4.800840 2.464848 4.235718 5.049406 1.423700 3.843446 0.000000 2.757693 1.475416 6.167957 6.598756 10.669829 6.637667 8.113199 8.474309 4.936568 6.753512 5.230196 10.024103 4.448416 3.719907 5.454534 3.033206 2.498851 6.771037 5.484614 7.234593 0.000000 6.461332 4.687069 2.096774 4.684120 5.239371 1.111130 2.165618 2.761570 2.722410 2.175967 4.121504 4.229998 5.175142 2.777993 6.502377 5.134099 4.147894 6.821646 7.770372 6.017905 6.149223 0.000000 8.793811 7.193570 3.404601 5.817343 4.215055 2.167232 1.108137 2.182727 4.642110 2.691565 5.806712 2.830453 7.124499 5.147295 8.271086 7.399128 6.566780 8.220811 9.689961 7.089270 8.637272 2.544968 0.000000 8.331204 7.293810 2.680740 4.546382 4.194181 2.176537 1.111722 2.188002 4.058225 2.842657 4.885428 2.799637 6.313713 4.995295 7.258849 6.903607 6.372695 6.970646 8.748447 5.712538 8.688561 3.080535 1.774406 0.000000 8.050476 6.682964 3.475970 5.483633 2.817103 2.849710 2.182299 1.110243 4.370281 4.220097 5.373139 2.183645 6.528466 4.819223 7.617531 6.767372 6.049054 7.641414 8.945727 6.659686 8.147056 2.559738 2.522035 3.102948 0.000000 7.465410 6.718243 2.715296 4.056088 2.813289 2.823026 2.186059 1.108490 3.675204 4.301039 4.292963 2.184356 5.560368 4.586169 6.436919 6.145793 5.763281 6.219177 7.846771 5.120101 8.128879 3.045656 3.100029 2.565283 1.776096 0.000000 6.098687 5.674481 1.027341 2.162611 5.248720 2.177254 2.620456 3.099966 2.023148 3.118034 2.468737 4.273755 3.916163 3.332952 4.805968 4.693660 4.488879 4.584824 6.298254 3.440216 6.953320 2.975762 3.668270 2.452969 3.781370 2.575367 0.000000 7.944662 5.984307 3.454844 5.975952 6.617388 2.201638 2.847324 4.231183 4.249249 1.105875 5.576603 5.276204 6.665420 4.289657 7.953220 6.631047 5.601462 8.187673 9.231165 7.288274 7.279556 2.492704 2.526489 3.277464 4.342585 4.810479 4.089146 0.000000 6.385069 4.657340 2.735651 4.888299 7.343016 2.204279 3.525756 4.787364 3.049162 1.104349 4.280604 6.091379 5.195744 2.981671 6.482892 5.107259 4.160956 6.851277 7.676535 6.141111 5.857987 2.558702 3.739595 3.822728 4.948802 4.983024 3.478092 1.791106 0.000000 7.617808 6.265929 2.817222 4.859834 6.663996 2.196042 2.788694 4.281723 3.734995 1.105523 4.753636 5.270475 5.958130 4.250864 7.060028 6.251048 5.539490 7.075546 8.414977 6.074628 7.500964 3.098155 2.961283 2.620165 4.785609 4.578073 3.094108 1.792865 1.787126 0.000000 9.858884 9.035016 4.560155 5.814786 2.101674 4.249107 2.807325 2.184851 5.814506 5.277638 6.395695 1.108077 7.780698 6.802998 8.531413 8.492990 8.093836 8.041510 10.007951 6.732452 10.467745 4.750220 3.160911 2.567492 3.096676 2.540367 4.147468 5.519459 6.255939 5.177527 0.000000 10.308034 9.009825 5.051861 6.885761 2.101965 4.271032 2.809989 2.187297 6.277722 5.217830 7.164970 1.108001 8.498449 6.963501 9.452032 8.952524 8.300244 9.183416 10.888742 7.964206 10.482689 4.457965 2.605545 3.109991 2.537941 3.098246 4.987665 5.124207 6.233882 5.368057 1.771859 0.000000 4.587872 2.489736 2.781455 4.592006 7.219403 2.786308 4.257108 4.807220 2.191793 3.104615 3.477518 6.347355 3.965245 1.091995 5.414255 3.411994 2.149178 6.150014 6.411331 5.785158 3.920009 2.263213 4.717972 4.931782 4.562061 4.719676 3.781036 3.630374 2.549794 4.022535 6.797265 6.691153 0.000000 5.055423 7.200620 6.004635 3.400359 9.436079 7.474135 8.133081 8.106972 5.311948 8.148692 3.854005 9.072918 3.442264 6.159730 2.165589 4.708902 5.920575 1.095071 2.711166 2.178339 7.612028 7.896900 9.210852 7.884760 8.604622 7.113686 5.559929 9.235695 7.900877 8.055312 8.814841 10.053806 7.236464 0.000000 9.744845 9.173226 5.407799 6.211471 1.025408 5.388449 4.291522 2.875659 6.315231 6.774988 6.700831 2.110517 7.864023 7.198347 8.492859 8.536918 8.268693 8.054832 9.830607 6.945365 10.560363 5.509442 4.800192 4.464323 3.221933 2.710932 5.086340 7.081782 7.584582 6.945021 2.437392 2.989443 7.303765 8.746885 0.000000 10.187882 9.158224 5.816887 7.188083 1.025333 5.410943 4.297478 2.883031 6.733117 6.735614 7.414640 2.111530 8.552249 7.351616 9.385483 8.982759 8.470453 9.153920 10.695455 8.101271 10.583316 5.277884 4.473236 4.785505 2.722714 3.224373 5.768029 6.796520 7.572984 7.085962 2.989446 2.435541 7.217471 9.948314 1.693392 0.000000 2.498236 5.301306 6.616372 4.925233 10.432807 7.909003 8.957028 8.864091 5.396937 8.587734 4.292926 10.142352 2.949631 5.449861 2.179231 3.130240 4.484684 3.255330 1.104119 4.498085 5.227933 7.879211 9.932537 9.124664 8.944683 7.963402 6.706968 9.546736 8.048861 8.904693 10.253482 11.030260 6.463186 3.474978 9.849802 10.629613 0.000000 2.518720 5.259932 6.606265 4.921618 11.095382 7.886989 9.057927 9.258694 5.375700 8.263280 4.278338 10.585086 2.929682 5.411727 2.179540 3.101022 4.442131 3.269251 1.104100 4.506058 5.039065 7.996666 9.992755 9.115937 9.440857 8.439156 6.695679 9.253398 7.597056 8.461259 10.599085 11.411245 6.416169 3.499233 10.590231 11.375920 1.766778 0.000000 3.847307 6.588055 7.041646 4.847803 10.912894 8.448133 9.394563 9.396256 5.976881 9.031532 4.634037 10.563834 3.507964 6.341860 2.161699 4.188956 5.589490 2.590581 1.103363 4.013542 6.566366 8.643377 10.421106 9.349821 9.676092 8.446346 6.903301 10.074951 8.541035 9.134225 10.486725 11.497651 7.416585 2.310080 10.269950 11.263782 1.792211 1.792073 0.000000 6.240275 7.501669 4.597947 2.084520 7.501300 5.980532 6.280011 6.284140 4.489742 6.722522 3.318622 7.031697 3.909811 5.744622 3.456464 5.330146 6.104181 2.195679 4.715794 1.095688 8.322969 6.633550 7.356561 5.823619 7.008734 5.340765 3.826965 7.782609 6.782834 6.445661 6.594363 8.002841 6.674027 2.516884 6.859982 8.172183 5.394250 5.407276 4.688845 0.000000 2.405836 2.139258 6.655658 6.798664 10.895690 7.248093 8.659949 8.852152 5.363860 7.544324 5.457006 10.381141 4.487439 4.258530 5.311351 3.085162 2.915528 6.680978 5.125703 7.296292 1.101967 6.731927 9.254910 9.243348 8.498329 8.408815 7.377803 8.114819 6.715240 8.288201 10.842906 10.912398 4.596917 7.439611 10.705533 10.781838 4.674116 4.754801 6.179379 8.391035 0.000000 2.670095 2.137358 6.297554 6.504702 11.150870 6.862383 8.376119 8.870737 5.045556 6.816898 5.188071 10.418552 4.329560 3.968337 5.214365 3.021485 2.754991 6.520454 5.169173 7.049669 1.104732 6.535171 8.929206 8.832635 8.665696 8.496968 7.008561 7.416887 5.843759 7.438908 10.761074 10.895889 4.285257 7.311401 11.019742 11.154139 5.094654 4.541633 6.209729 8.125304 1.802817 0.000000 3.847417 2.045847 6.807859 7.529690 11.163804 7.072812 8.549000 8.952462 5.679437 7.077758 6.155247 10.497249 5.487932 4.355684 6.543272 4.082205 3.338742 7.844044 6.579273 8.245993 1.100850 6.486992 8.952997 9.197735 8.534076 8.720743 7.668902 7.455131 6.165003 7.895441 11.006874 10.860945 4.294152 8.702368 11.136353 11.007354 6.296731 6.105264 7.656532 9.326557 1.808603 1.808613 0.000000 0.4081187 0.1619093 0.1312047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12405 LenP2D= 38680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -960.582287907480 -960.717828063570 -0.135540156090 -960.909031575284 -0.191203511714 -960.889993868409 0.019037706875 -960.943061188365 -0.053067319957 -960.948273209994 -0.005212021629 -960.948810945620 -0.000537735626 -960.948886602919 -0.000075657299 -960.948892894249 -0.000006291330 -960.948896950229 -0.000004055979 -960.948897336062 -0.000000385834 -960.948897387935 -0.000000051873 -960.948897733284 -0.000000345349 -960.948897775545 -0.000000042261 -960.948897778518 -0.000000002972 -960.948897778618 -0.000000000100 -960.948897778687 -0.000000000069 -960.948897778708 -0.000000000020 -960.948897779 18 9.578512091111e+02 -5.633073504687e+03 2.019154102729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97359407e-01 -4.03566441e-01 7.58906808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 8 7 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 1 1 1 1 1 1 -0.050955223 -0.010597345 -0.014346932 -0.002060682 -0.020671723 -0.033421445 -0.010196617 0.011575593 -0.008712634 0.014148881 0.026064092 0.010147552 0.009488223 0.009442150 -0.008964825 0.007463334 -0.001505498 0.010989514 -0.005730719 0.005746638 -0.003673332 0.002457203 -0.008743666 0.013834442 0.026317590 -0.035137784 -0.001040597 0.004786873 -0.012599588 0.006463435 -0.000050157 0.000608864 0.000863702 -0.005179763 -0.002542572 -0.002855981 -0.017012365 -0.009023488 -0.007072229 0.015838813 0.004590572 0.004429985 -0.029151175 0.025218662 -0.002070849 0.042223957 -0.006474522 0.008362371 -0.006806798 0.020893817 0.006357677 -0.010571859 -0.002038658 -0.002947230 -0.008962721 0.003651029 -0.001575815 0.039863478 0.003746927 0.011000566 -0.007060406 -0.009060520 0.009597562 -0.005794736 -0.002496654 -0.007204540 0.002521657 -0.005663590 0.000753902 0.001329660 0.002907946 0.007833776 -0.000478398 -0.002742197 -0.007405793 -0.005061453 0.004816467 -0.000659947 -0.000911295 0.008505063 0.000380657 0.004486592 -0.006751347 0.001361886 -0.006941493 -0.001223712 -0.001329288 0.001707615 0.004475242 0.003669597 0.001626764 0.003216029 0.006233261 0.005521533 -0.004968506 0.000849127 0.003388840 -0.002103515 0.000253125 -0.004848651 0.003351143 -0.000487708 -0.002552942 0.012319826 0.001006360 0.004453469 -0.005362571 -0.010171393 -0.004465153 -0.005818815 -0.003362054 -0.004970713 -0.006097092 -0.001712254 0.001227389 0.006430609 0.001786206 0.003393951 0.007077043 0.002472476 -0.006692035 0.002462072 0.006290042 0.004964144 -0.002289326 0.008654298 -0.000754612 -0.003187096 -0.004576671 0.050955223 0.011485868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.983593308269 -960.983660565933 -0.000067257663 -960.983660448213 0.000000117720 -960.983722329636 -0.000061881423 -960.983721792501 0.000000537135 -960.983722907326 -0.000001114825 -960.983723065891 -0.000000158565 -960.983723122859 -0.000000056968 -960.983723123786 -0.000000000927 -960.983723123943 -0.000000000157 -960.983723123975 -0.000000000032 -960.983723123979 -0.000000000003 -960.983723124 12 9.562480230033e+02 -5.562197384770e+03 1.984934443370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.266905 -18.792347 -14.002203 -13.999481 -13.965671 -9.972376 -9.971968 -9.948139 -9.943987 -9.940651 -9.940285 -9.933866 -9.932970 -9.930692 -9.914779 -9.909359 -9.898566 -9.897698 -9.892346 -9.887195 -9.884413 -1.091883 -0.964862 -0.876043 -0.845732 -0.791830 -0.771707 -0.745284 -0.718037 -0.691754 -0.671215 -0.651858 -0.647496 -0.626889 -0.598761 -0.583926 -0.565769 -0.542326 -0.527063 -0.526479 -0.490271 -0.479434 -0.463911 -0.452349 -0.445415 -0.438415 -0.424719 -0.412772 -0.412337 -0.406703 -0.391503 -0.390647 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15.952942 15.960072 15.953935 15.957282 15.953079 15.955615 15.957512 15.956261 3.669369 2.566869 1.789507 1.858492 1.760123 1.686401 1.566726 1.553431 1.689319 1.567247 1.683845 1.577320 1.662158 1.495458 1.530747 1.667502 1.550463 1.678233 1.291506 1.728731 1.577641 1.365690 1.815121 1.326596 1.456785 1.452977 1.320483 1.348083 1.432657 1.142786 1.275271 1.182601 1.268016 1.298866 1.760828 1.223240 1.581632 1.317612 1.299245 1.327465 1.947125 1.729628 1.161295 1.458550 1.741907 1.668019 1.333075 1.308336 1.227392 1.330378 2.047685 1.587540 1.383812 1.902199 1.823419 1.686826 1.719794 1.664945 1.522368 1.942331 2.359946 1.736129 2.058073 1.185096 1.133430 1.257292 1.169738 1.215013 1.251994 1.532980 1.259447 1.470852 1.237012 1.112639 1.552223 1.538697 1.313825 1.261186 1.330193 1.664321 1.163592 1.156892 1.470278 1.088669 1.137334 1.144953 1.250140 1.252026 1.692863 1.261510 1.624472 1.470493 1.666469 1.375090 1.262413 1.586007 1.838496 1.410726 1.349029 1.364411 1.539343 1.578051 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57.416458 57.406624 57.391459 57.410807 57.409387 57.411387 57.400356 57.392079 57.398276 57.385663 57.377756 57.398379 57.402116 57.390342 57.381226 80.073424 80.070770 80.069950 105.840987 135.433823 9.562480230033D+02 PT5533.500S 2017-08-31T10:23:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O N 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 H H H H H H -0.157686 -0.265014 -0.422747 -0.030661 -0.487948 -0.008015 -0.466617 -0.383401 0.515478 -0.738744 -0.249701 -0.446017 0.222818 -0.597442 0.359009 -0.059359 0.178415 -0.355623 -0.782715 -0.397959 -0.528278 0.216592 0.212437 0.198600 0.195681 0.213142 0.312290 0.212466 0.248160 0.218441 0.215198 0.213227 0.270536 0.243809 0.252051 0.250035 0.246893 0.241763 0.220318 0.244237 0.226554 0.213159 0.236621 0.00000 -9.97238 -9.97197 -9.94814 -9.94399 -9.94065 -9.94029 -9.93387 -9.93297 -9.93069 -9.91478 -9.90936 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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0.000022951 -0.000013981 0.000004203 -0.000010472 0.000013703 0.000001300 0.000004109 -0.000008634 269.18910319999986 AuxInfo=1/0/N:19,10,21,8,7,18,12,20,14,15,6,9,17,13,16,11,1,5,4,3,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:43FONN2NCCCC3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s6;s4s9;s5s8;s11;s9;s13;s1s13;s2s14s16;s15;s15;s4s18;s2;s6;s7;s7;s8;s8;s3;s10;s10;s10;s12;s12;s14;s18;s5;s5;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000156672 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22FN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.18910319999986 0 1 AuxInfo=1/0/N:19,10,21,8,7,18,12,20,14,15,6,9,17,13,16,11,1,5,4,3,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:43FONN2NCCCC3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s6;s4s9;s5s8;s11;s9;s13;s1s13;s2s14s16;s15;s15;s4s18;s2;s6;s7;s7;s8;s8;s3;s10;s10;s10;s12;s12;s14;s18;s5;s5;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27016.inp" -scrdir="/scratch/" chk=000156672-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156672 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 19 16 14 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 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000045 0.043637 0.011186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.317305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.0312128005 254 592 254 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18910319999986 AuxInfo=1/0/N:19,10,21,8,7,18,12,20,14,15,6,9,17,13,16,11,1,5,4,3,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:43FONN2NCCCC3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s6;s4s9;s5s8;s11;s9;s13;s1s13;s2s14s16;s15;s15;s4s18;s2;s6;s7;s7;s8;s8;s3;s10;s10;s10;s12;s12;s14;s18;s5;s5;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936347 0.000000 5.652545 4.826153 0.000000 4.948093 5.612310 2.673743 0.000000 10.103624 9.239663 5.458919 6.666261 0.000000 6.667750 5.218630 1.469935 4.129929 5.161521 0.000000 7.981422 6.671201 2.461714 4.751163 3.923952 1.548747 0.000000 8.134990 7.017457 3.061244 4.912220 2.566422 2.597043 1.545243 0.000000 4.277632 3.676604 1.377712 2.405342 6.474005 2.535315 3.763811 4.176766 0.000000 7.112304 5.455729 2.501968 4.913169 6.461033 1.551511 2.562132 3.955842 3.290647 0.000000 3.767979 4.240126 2.412204 1.378542 7.059288 3.818518 4.816282 5.047346 1.459813 4.544304 0.000000 9.599627 8.567944 4.459331 6.008126 1.476974 3.978696 2.581664 1.553354 5.641699 5.139882 6.375547 0.000000 2.460208 3.801904 3.749748 2.492745 8.277340 5.056035 6.172670 6.339285 2.527569 5.670144 1.450108 7.701076 0.000000 3.747334 2.360954 2.466125 3.688648 7.263415 3.039579 4.475985 4.915633 1.405311 3.530958 2.466333 6.458466 2.875091 0.000000 2.961971 5.064148 4.885067 2.876632 9.036603 6.286646 7.258072 7.330752 3.825596 6.913573 2.474420 8.566612 1.450358 4.323273 0.000000 1.429717 2.507745 4.224729 3.750941 8.849449 5.266699 6.571457 6.786876 2.849452 5.759251 2.458672 8.258563 1.427830 2.447750 2.559092 0.000000 2.440087 1.398433 3.756394 4.224057 8.426238 4.464155 5.880916 6.205652 2.466493 4.865367 2.847990 7.742497 2.481814 1.425857 3.839117 1.405187 0.000000 4.359577 6.239407 4.956130 2.428916 8.675761 6.423488 7.154388 7.178567 4.218878 7.108315 2.760013 8.236415 2.440808 5.078131 1.404474 3.791344 4.918305 0.000000 2.762024 5.486927 6.301578 4.391589 10.403751 7.653967 8.699490 8.743097 5.135209 8.219508 3.899833 10.002075 2.610805 5.353693 1.516635 3.113649 4.518347 2.520608 0.000000 5.159285 6.443084 4.019821 1.346732 7.533895 5.472024 6.009904 6.060693 3.643596 6.211792 2.336996 7.019544 2.814213 4.800841 2.464848 4.235719 5.049406 1.423700 3.843446 0.000000 2.757693 1.475416 6.167956 6.598755 10.669828 6.637667 8.113198 8.474309 4.936567 6.753512 5.230195 10.024102 4.448415 3.719907 5.454533 3.033205 2.498850 6.771036 5.484613 7.234593 0.000000 6.461332 4.687068 2.096773 4.684120 5.239371 1.111130 2.165618 2.761571 2.722411 2.175967 4.121504 4.229998 5.175142 2.777993 6.502378 5.134099 4.147895 6.821646 7.770372 6.017906 6.149222 0.000000 8.793811 7.193571 3.404601 5.817343 4.215054 2.167232 1.108137 2.182726 4.642111 2.691566 5.806712 2.830452 7.124500 5.147295 8.271086 7.399128 6.566781 8.220811 9.689961 7.089270 8.637272 2.544968 0.000000 8.331204 7.293810 2.680740 4.546382 4.194180 2.176537 1.111722 2.188002 4.058226 2.842656 4.885429 2.799636 6.313713 4.995295 7.258849 6.903607 6.372696 6.970647 8.748447 5.712539 8.688561 3.080535 1.774405 0.000000 8.050476 6.682964 3.475970 5.483633 2.817102 2.849710 2.182299 1.110243 4.370281 4.220097 5.373139 2.183644 6.528467 4.819223 7.617531 6.767373 6.049055 7.641414 8.945727 6.659686 8.147056 2.559739 2.522034 3.102948 0.000000 7.465409 6.718244 2.715296 4.056088 2.813288 2.823026 2.186059 1.108490 3.675205 4.301039 4.292964 2.184355 5.560369 4.586169 6.436919 6.145793 5.763282 6.219178 7.846772 5.120102 8.128879 3.045657 3.100028 2.565284 1.776096 0.000000 6.098687 5.674481 1.027341 2.162611 5.248719 2.177255 2.620456 3.099966 2.023148 3.118034 2.468737 4.273755 3.916163 3.332952 4.805968 4.693659 4.488879 4.584824 6.298254 3.440216 6.953319 2.975763 3.668270 2.452970 3.781371 2.575368 0.000000 7.944662 5.984307 3.454843 5.975951 6.617387 2.201637 2.847323 4.231183 4.249249 1.105874 5.576603 5.276203 6.665419 4.289656 7.953220 6.631047 5.601462 8.187673 9.231164 7.288274 7.279555 2.492703 2.526489 3.277463 4.342585 4.810478 4.089145 0.000000 6.385069 4.657340 2.735651 4.888299 7.343016 2.204280 3.525756 4.787364 3.049162 1.104349 4.280603 6.091379 5.195743 2.981671 6.482891 5.107259 4.160956 6.851277 7.676534 6.141111 5.857986 2.558702 3.739595 3.822728 4.948802 4.983024 3.478093 1.791106 0.000000 7.617807 6.265929 2.817222 4.859834 6.663995 2.196042 2.788694 4.281723 3.734995 1.105522 4.753636 5.270475 5.958130 4.250863 7.060027 6.251047 5.539490 7.075546 8.414977 6.074628 7.500963 3.098154 2.961284 2.620166 4.785610 4.578073 3.094108 1.792864 1.787125 0.000000 9.858884 9.035017 4.560156 5.814786 2.101673 4.249107 2.807325 2.184850 5.814506 5.277638 6.395696 1.108077 7.780698 6.802998 8.531414 8.492991 8.093837 8.041510 10.007951 6.732453 10.467745 4.750221 3.160911 2.567492 3.096675 2.540367 4.147469 5.519458 6.255939 5.177527 0.000000 10.308033 9.009825 5.051861 6.885762 2.101965 4.271032 2.809989 2.187297 6.277723 5.217830 7.164971 1.108001 8.498450 6.963501 9.452033 8.952525 8.300245 9.183416 10.888743 7.964207 10.482689 4.457965 2.605544 3.109990 2.537941 3.098246 4.987666 5.124207 6.233882 5.368057 1.771859 0.000000 4.587872 2.489736 2.781454 4.592007 7.219402 2.786308 4.257108 4.807220 2.191794 3.104615 3.477518 6.347354 3.965245 1.091995 5.414256 3.411994 2.149179 6.150014 6.411332 5.785158 3.920009 2.263213 4.717972 4.931782 4.562061 4.719676 3.781036 3.630374 2.549794 4.022535 6.797265 6.691154 0.000000 5.055423 7.200621 6.004636 3.400360 9.436079 7.474136 8.133081 8.106973 5.311948 8.148692 3.854005 9.072919 3.442265 6.159731 2.165589 4.708902 5.920576 1.095072 2.711167 2.178339 7.612028 7.896901 9.210853 7.884761 8.604623 7.113687 5.559929 9.235695 7.900878 8.055313 8.814842 10.053807 7.236465 0.000000 9.744845 9.173226 5.407800 6.211471 1.025408 5.388450 4.291522 2.875659 6.315231 6.774988 6.700831 2.110518 7.864024 7.198348 8.492859 8.536919 8.268694 8.054832 9.830607 6.945366 10.560363 5.509443 4.800192 4.464324 3.221933 2.710931 5.086340 7.081782 7.584582 6.945022 2.437393 2.989444 7.303765 8.746885 0.000000 10.187882 9.158224 5.816887 7.188082 1.025333 5.410943 4.297478 2.883031 6.733117 6.735613 7.414641 2.111530 8.552249 7.351616 9.385483 8.982760 8.470453 9.153920 10.695455 8.101272 10.583316 5.277885 4.473236 4.785505 2.722713 3.224373 5.768029 6.796520 7.572984 7.085962 2.989446 2.435541 7.217471 9.948314 1.693392 0.000000 2.498235 5.301306 6.616372 4.925233 10.432806 7.909003 8.957028 8.864092 5.396936 8.587734 4.292925 10.142352 2.949631 5.449861 2.179231 3.130240 4.484684 3.255330 1.104118 4.498084 5.227932 7.879211 9.932537 9.124664 8.944683 7.963402 6.706967 9.546735 8.048861 8.904693 10.253483 11.030260 6.463186 3.474978 9.849802 10.629613 0.000000 2.518721 5.259933 6.606266 4.921618 11.095382 7.886990 9.057928 9.258695 5.375700 8.263281 4.278338 10.585086 2.929682 5.411727 2.179540 3.101023 4.442131 3.269251 1.104100 4.506058 5.039066 7.996666 9.992756 9.115937 9.440858 8.439157 6.695679 9.253398 7.597057 8.461259 10.599085 11.411246 6.416170 3.499233 10.590231 11.375920 1.766778 0.000000 3.847307 6.588056 7.041646 4.847803 10.912894 8.448134 9.394563 9.396256 5.976881 9.031532 4.634037 10.563834 3.507964 6.341861 2.161699 4.188957 5.589491 2.590581 1.103363 4.013541 6.566365 8.643377 10.421106 9.349821 9.676092 8.446346 6.903300 10.074950 8.541035 9.134224 10.486725 11.497652 7.416585 2.310080 10.269950 11.263782 1.792211 1.792073 0.000000 6.240276 7.501670 4.597948 2.084521 7.501300 5.980533 6.280011 6.284140 4.489743 6.722522 3.318622 7.031697 3.909812 5.744623 3.456465 5.330146 6.104182 2.195680 4.715795 1.095688 8.322969 6.633551 7.356562 5.823620 7.008734 5.340765 3.826965 7.782609 6.782834 6.445661 6.594364 8.002842 6.674028 2.516884 6.859983 8.172184 5.394250 5.407276 4.688845 0.000000 2.405836 2.139258 6.655658 6.798664 10.895690 7.248094 8.659949 8.852153 5.363860 7.544325 5.457006 10.381141 4.487438 4.258531 5.311351 3.085162 2.915527 6.680977 5.125702 7.296292 1.101967 6.731927 9.254911 9.243348 8.498330 8.408816 7.377803 8.114819 6.715240 8.288200 10.842906 10.912399 4.596917 7.439611 10.705533 10.781838 4.674116 4.754801 6.179379 8.391036 0.000000 2.670095 2.137358 6.297554 6.504702 11.150869 6.862383 8.376118 8.870737 5.045556 6.816898 5.188071 10.418552 4.329559 3.968337 5.214365 3.021485 2.754991 6.520454 5.169173 7.049669 1.104732 6.535171 8.929206 8.832634 8.665697 8.496968 7.008560 7.416887 5.843759 7.438907 10.761074 10.895888 4.285257 7.311402 11.019741 11.154139 5.094654 4.541634 6.209729 8.125305 1.802817 0.000000 3.847418 2.045846 6.807858 7.529690 11.163803 7.072811 8.548999 8.952462 5.679436 7.077758 6.155247 10.497248 5.487932 4.355684 6.543271 4.082204 3.338741 7.844044 6.579272 8.245992 1.100850 6.486991 8.952997 9.197735 8.534076 8.720743 7.668901 7.455130 6.165002 7.895440 11.006873 10.860945 4.294151 8.702368 11.136353 11.007354 6.296731 6.105264 7.656531 9.326557 1.808603 1.808612 0.000000 C16H22FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18910319999986 AuxInfo=1/0/N:19,10,21,8,7,18,12,20,14,15,6,9,17,13,16,11,1,5,4,3,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:43FONN2NCCCC3CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s6;s4s9;s5s8;s11;s9;s13;s1s13;s2s14s16;s15;s15;s4s18;s2;s6;s7;s7;s8;s8;s3;s10;s10;s10;s12;s12;s14;s18;s5;s5;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081187 0.1619093 0.1312047 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12405 LenP2D= 38680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -960.646074158449 -960.741043165069 -0.094969006620 -960.941111892779 -0.200068727711 -960.928886676447 0.012225216332 -960.978172164632 -0.049285488185 -960.982907486539 -0.004735321907 -960.983745989544 -0.000838503005 -960.983812311137 -0.000066321592 -960.983818975447 -0.000006664311 -960.983710065607 0.000108909840 -960.983710151970 -0.000000086362 -960.983710495380 -0.000000343411 -960.983710781462 -0.000000286082 -960.983710804741 -0.000000023279 -960.983710805664 -0.000000000923 -960.983710805863 -0.000000000198 -960.983710805875 -0.000000000012 -960.983710805886 -0.000000000011 -960.983710806 18 9.562479970260e+02 -5.562197280046e+03 1.984934359414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713510. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.53D+02 1.57D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.86D+02 3.26D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.98D-01 7.84D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.85D-04 1.01D-03. 75 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.55D-08 2.49D-05. 8 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.11D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.48D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 601 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.600 -5.811 251.346 23.243 10.734 134.484 459.631 -0.973 515.003 69.023 51.092 220.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2961.700S 2017-08-31T10:29:18.000+02:00 -24.26691 -18.79236 -14.00219 -13.99949 -13.96567 -9.97238 -9.97197 -9.94814 -9.94399 -9.94065 -9.94029 -9.93386 -9.93297 -9.93069 -9.91478 -9.90936 -9.89857 -9.89769 -9.89235 -9.88720 -9.88442 -1.09189 -0.96487 -0.87604 -0.84573 -0.79183 -0.77170 -0.74528 -0.71804 -0.69175 -0.67122 -0.65186 -0.64749 -0.62689 -0.59876 -0.58393 -0.56577 -0.54232 -0.52706 -0.52648 -0.49027 -0.47943 -0.46391 -0.45235 -0.44542 -0.43842 -0.42472 -0.41277 -0.41234 -0.40670 -0.39150 -0.39065 -0.38621 -0.38113 -0.36876 -0.36372 -0.36145 -0.35890 -0.35473 -0.34840 -0.34615 -0.34058 -0.33078 -0.32394 -0.31801 -0.31646 -0.30619 -0.30158 -0.29444 -0.28386 -0.28245 -0.27159 -0.25861 -0.23020 -0.21409 -0.19846 -0.16839 -0.15882 -0.07267 -0.04567 0.00253 0.01934 0.04512 0.06194 0.06500 0.08029 0.09262 0.10053 0.10320 0.10786 0.11176 0.11613 0.12417 0.13009 0.13254 0.13931 0.14064 0.14446 0.15135 0.15762 0.16029 0.16134 0.16497 0.17280 0.17816 0.17965 0.18163 0.18532 0.19062 0.19122 0.19740 0.20745 0.21114 0.21634 0.22669 0.23176 0.23666 0.24275 0.24689 0.24923 0.25214 0.25529 0.26064 0.26336 0.27307 0.27966 0.28339 0.28935 0.29867 0.30649 0.30789 0.31059 0.31850 0.32237 0.32960 0.33966 0.34045 0.34607 0.35416 0.36100 0.36594 0.36867 0.37054 0.38235 0.38406 0.39032 0.40105 0.40553 0.40842 0.41576 0.42610 0.42998 0.43657 0.44758 0.45051 0.46289 0.47319 0.47473 0.48868 0.49643 0.50483 0.50946 0.52771 0.52832 0.55881 0.56601 0.58042 0.58353 0.60205 0.60783 0.61744 0.62954 0.64750 0.66544 0.68556 0.70510 0.70931 0.72670 0.74202 0.75351 0.76418 0.78752 0.79476 0.82682 0.83831 0.85265 0.87163 0.88422 0.89989 0.91271 0.92294 0.93491 0.94772 0.95201 0.96288 0.96849 0.97847 0.98982 0.99940 1.01607 1.03466 1.04177 1.04289 1.05944 1.06728 1.07858 1.08565 1.09463 1.10161 1.11399 1.11872 1.13240 1.13874 1.15193 1.15528 1.17535 1.19221 1.20817 1.21387 1.23002 1.25003 1.25641 1.28824 1.30683 1.36973 1.37685 1.41436 1.42396 1.50610 1.50978 1.60313 1.78306 1.96584 22.27090 22.48932 22.48996 22.51767 22.55463 22.58061 22.59507 22.62855 22.63595 22.64042 22.65276 22.68195 22.69351 22.71380 22.74736 22.79414 31.47597 31.54429 31.58440 41.56014 53.00530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O N 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 H H H H H H -0.217400 -0.273415 -0.427481 -0.056646 -0.545643 -0.007954 -0.438152 -0.355954 0.455807 -0.714769 -0.259763 -0.410601 0.270659 -0.569572 0.350896 -0.028292 0.192595 -0.342887 -0.777690 -0.387107 -0.507767 0.200875 0.200992 0.193888 0.186387 0.209283 0.326903 0.210625 0.239877 0.213782 0.206154 0.204021 0.269614 0.227025 0.263030 0.261078 0.246961 0.243119 0.213665 0.238898 0.240351 0.224036 0.230574 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 F O N N N C C C C C C C C C C C C C C C C -0.217400 -0.273415 -0.100578 -0.056646 -0.021535 0.192921 -0.043272 0.039716 0.455807 -0.050486 -0.259763 -0.000426 0.270659 -0.299958 0.350896 -0.028292 0.192595 -0.115862 -0.073946 -0.148209 0.187193 0.00000 -5.17067591e-01 -2.10454155e-01 1.57998118e-01 2.59600106e+02 -5.81117063e+00 2.51345588e+02 2.32433543e+01 1.07335935e+01 1.34483672e+02 -8.9620 -5.6654 -2.5608 0.0003 0.0004 0.0007 18.9448 22.9465 46.3237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7520 22.8291 46.2588 48.1483 64.3218 79.1278 89.2505 92.0678 125.0759 142.4235 167.7326 185.6705 196.7059 210.0344 215.8725 225.3026 227.0930 248.4626 265.4010 279.4843 299.8426 311.1399 331.7699 359.6310 364.8953 383.1268 428.1550 449.7901 480.7843 490.6091 499.4740 534.2297 564.0919 586.2198 613.8923 632.8090 650.3542 656.7905 662.2187 701.4636 732.3323 791.8270 795.2888 809.4284 831.5908 841.4354 858.7610 887.2735 902.4957 945.5763 946.1645 960.1566 976.6296 1004.7562 1012.7153 1039.5158 1045.5982 1046.0355 1088.0443 1098.8786 1102.5241 1107.6160 1113.0506 1148.3801 1156.1831 1162.4640 1202.5619 1214.5711 1244.5019 1247.0017 1259.0663 1282.1809 1293.4480 1307.1359 1319.4518 1333.1670 1342.1468 1346.0042 1354.0456 1364.5882 1382.6624 1385.4633 1405.3497 1412.1425 1434.8206 1455.4060 1456.7731 1458.7736 1461.7349 1463.1334 1465.5944 1468.7613 1472.8947 1473.4316 1476.2236 1479.8573 1523.9230 1558.1499 1586.1976 1624.3573 1644.0543 2948.2399 2958.9620 2965.3895 2978.0142 2979.1167 2991.2908 2992.4308 3006.3434 3025.1207 3048.1326 3076.9836 3078.7029 3083.7211 3093.3476 3097.7238 3124.8864 3126.5727 3152.7278 3179.4765 3448.7192 3455.8809 3573.9370 4.3616 4.9697 3.0831 1.7920 3.1705 3.9924 4.1248 3.9265 3.6623 2.3220 3.8846 3.0845 1.6255 1.3167 1.0585 2.5615 1.9719 1.1157 4.1951 3.4833 6.1106 3.9104 3.3863 5.0524 5.6638 3.7333 5.3889 3.3442 3.3156 3.9265 2.7665 5.9045 5.2286 4.2146 1.5250 1.4277 6.6685 5.0577 2.3399 6.0036 1.1103 3.1811 3.9170 1.6672 1.9775 1.2233 1.9635 6.8583 2.9386 1.4008 1.9566 1.4238 6.6423 2.7847 1.7150 1.4385 1.6041 2.8921 3.3566 2.1006 2.7867 1.5156 2.0952 2.0730 1.8790 1.7019 2.3626 1.8999 1.7669 1.7631 1.4427 1.3429 1.7651 1.3506 2.4388 1.2149 1.4627 1.4328 1.3934 3.3419 1.2646 2.5753 1.2512 2.0031 2.2635 1.1275 1.9320 1.1169 1.0673 1.0476 1.4127 1.0665 1.2314 1.3725 1.0770 1.1876 4.0397 5.0859 6.6732 7.6399 1.0882 1.0762 1.0671 1.0630 1.0509 1.0447 1.0305 1.0361 1.0966 1.1012 1.1049 1.0998 1.0968 1.0998 1.1009 1.1032 1.1047 1.0880 1.0966 1.0912 1.0446 1.0758 1.0972 0.0009 0.0015 0.0039 0.0024 0.0077 0.0147 0.0194 0.0196 0.0338 0.0278 0.0644 0.0626 0.0371 0.0342 0.0291 0.0766 0.0599 0.0406 0.1741 0.1603 0.3237 0.2230 0.2196 0.3850 0.4443 0.3229 0.5820 0.3986 0.4516 0.5568 0.4066 0.9929 0.9802 0.8533 0.3386 0.3369 1.6618 1.2855 0.6046 1.7405 0.3508 1.1752 1.4596 0.6436 0.8057 0.5103 0.8532 3.1811 1.4102 0.7380 1.0320 0.7733 3.7327 1.6563 1.0363 0.9159 1.0333 1.8645 2.3412 1.4945 1.9958 1.0955 1.5293 1.6107 1.4799 1.3550 2.0130 1.6513 1.6123 1.6153 1.3475 1.3007 1.7398 1.3596 2.5016 1.2722 1.5524 1.5295 1.5052 3.6665 1.4245 2.9125 1.4559 2.3535 2.7456 1.4071 2.4157 1.4003 1.3437 1.3214 1.7878 1.3555 1.5740 1.7556 1.3828 1.5323 5.5275 7.2751 9.8924 11.8769 1.7329 5.5115 5.5047 5.5072 5.4911 5.4628 5.4328 5.4666 5.8393 5.9373 6.0486 6.1353 6.1252 6.1621 6.2065 6.2371 6.3557 6.2664 6.4219 6.4995 7.3197 7.5703 8.2573 0.1941 0.0424 6.3323 3.4603 5.2482 0.0782 0.7271 3.0329 1.5814 0.2003 0.0728 0.1199 0.1067 1.7457 1.1677 6.7056 1.4850 46.7437 3.8676 6.7489 4.3585 2.1121 5.9082 3.8277 1.7364 1.5097 6.8512 2.9488 11.7629 1.2041 15.7857 7.2196 2.5136 6.3628 417.4694 24.7520 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