Gaussian 09 GINC-KIMIK2019 CBGUSER 000205870 EM64L-G09RevD.01 15-Nov-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 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32190.inp" -scrdir="/scratch/" chk=000205870.chk nprocshared=4 mem=7GB #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 000205870 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 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 9 10 5 6 9 7 8 10 7 19 20 8 21 22 23 24 25 26 11 12 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 43 44 1.2208 1.2208 1.485 1.4898 1.4174 1.4898 1.485 1.4173 1.5453 1.1165 1.1081 1.5453 1.1177 1.1112 1.1112 1.1177 1.1081 1.1165 1.5134 1.5134 1.5348 1.1102 1.1089 1.5348 1.1089 1.1102 1.5332 1.1092 1.1092 1.5332 1.1092 1.1092 1.5268 1.1077 1.1076 1.5268 1.1077 1.1076 1.0957 1.0965 1.0964 1.0957 1.0964 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 7 7 8 3 3 3 7 7 19 3 3 3 8 8 21 4 4 4 5 5 23 4 4 4 6 6 25 1 1 3 2 2 4 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 18 18 37 15 15 15 39 39 40 16 16 16 42 42 43 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 9 9 8 10 10 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 3 11 11 4 12 12 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 112.6056 123.1256 117.2894 112.604 117.2904 123.1289 111.3495 107.7492 111.3068 109.7979 110.4016 106.0564 111.1564 109.2195 108.0511 110.0463 111.0304 107.2258 111.1551 108.0525 109.2195 111.0302 110.0473 107.2249 111.3486 111.3064 107.7495 110.4038 109.798 106.0549 118.6484 123.7953 117.3591 118.6471 123.7957 117.3593 110.6675 110.063 110.0377 109.7468 109.8532 106.3817 110.6681 110.0501 110.0503 109.8527 109.7478 106.3808 111.4975 109.7025 109.6477 110.5089 110.4614 104.8125 111.4975 109.6463 109.7038 110.4614 110.5091 104.8124 111.3573 110.0517 110.0831 109.6331 109.6379 105.9325 111.3573 110.0503 110.0847 109.6331 109.6379 105.9323 111.2431 111.6358 111.6513 107.4195 107.4339 107.2198 111.2431 111.6516 111.6357 107.4345 107.4189 107.2197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 1 11 1 11 5 23 24 5 23 24 6 25 26 6 25 26 2 12 2 12 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 13 27 28 13 27 28 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -54.3718 66.0889 -178.0269 95.4789 -144.0604 -28.1762 54.2669 175.8788 -67.7957 -97.4841 24.1278 140.4533 -160.6585 24.2495 -12.1073 172.8007 -54.2732 67.7893 -175.8855 97.4835 -140.4541 -24.1289 54.3777 178.0348 -66.0829 -95.4781 28.1789 144.0612 12.1253 -172.7897 160.6812 -24.2338 53.5748 -66.7415 174.7027 -65.6727 174.011 55.4553 177.7428 57.4265 -61.1292 -53.5743 -177.7428 65.6731 -174.7024 61.1291 -55.455 66.7413 -57.4272 -174.0113 -2.7577 -124.2375 118.8389 172.0587 50.5789 -66.3447 2.5964 -119.0082 124.0694 -172.2124 66.1829 -50.7394 179.3257 56.5737 -58.0208 -59.0082 178.2398 63.6453 57.6205 -65.1315 -179.726 -179.3864 57.9611 -56.6331 -57.6655 179.6819 65.0877 58.9624 -63.6902 -178.2844 179.9378 58.15 -58.2467 -57.7732 -179.561 64.0423 57.752 -64.0358 179.5675 -179.9826 -58.1957 58.2008 -57.7986 63.9884 -179.6151 57.7265 179.5135 -64.09 179.9871 -60.0309 59.9762 -57.9824 61.9996 -177.9933 57.9137 177.8958 -62.0972 179.97 -60.0183 59.9888 57.9413 177.953 -62.0399 -57.9546 62.0571 -177.9358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 10508 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.20D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00157 0.00306 0.00327 0.00327 0.00404 0.00411 0.00424 0.00497 0.00590 0.00662 0.00891 0.01253 0.01427 0.01717 0.02687 0.03373 0.03442 0.03491 0.03504 0.03529 0.03537 0.03822 0.04171 0.04313 0.04515 0.04580 0.04779 0.04790 0.04831 0.04838 0.05287 0.05375 0.05432 0.05485 0.05485 0.05573 0.05577 0.05631 0.06041 0.06062 0.08144 0.08293 0.08294 0.08329 0.08332 0.08366 0.08910 0.08953 0.09041 0.09089 0.09324 0.09391 0.10137 0.12084 0.12179 0.12196 0.12200 0.12611 0.12974 0.13074 0.15980 0.16000 0.16000 0.16000 0.16000 0.16036 0.16384 0.17353 0.21864 0.21871 0.21893 0.21920 0.21950 0.22751 0.23069 0.23763 0.24999 0.25000 0.25005 0.26268 0.26866 0.27578 0.28931 0.28988 0.29129 0.29242 0.29719 0.29719 0.31015 0.31413 0.31671 0.31803 0.31880 0.31917 0.32177 0.32341 0.32393 0.32452 0.32474 0.32591 0.32596 0.32659 0.32686 0.32689 0.32717 0.32733 0.32757 0.32799 0.32843 0.32846 0.32857 0.32885 0.33587 0.34075 0.34078 0.34083 0.34098 0.34161 0.34167 0.34824 0.37005 0.42864 0.47536 0.83261 0.95010 RFO step: Lambda=-5.24801241D-08. 1 2 0.00097557 0.00000063 0.00000047 0.00000008 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 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.40369 2.40369 2.79179 2.79183 2.64125 2.79183 2.79178 2.64125 2.92373 2.09651 2.07869 2.92374 2.08337 2.09641 2.09641 2.08337 2.07869 2.09651 2.90463 2.90463 2.91360 2.09664 2.09762 2.91360 2.09762 2.09665 2.91904 2.09009 2.09070 2.91904 2.09070 2.09009 2.91796 2.09741 2.09744 2.91796 2.09741 2.09744 2.08905 2.09046 2.09042 2.08905 2.09042 2.09046 1.99109 2.20560 2.08648 1.99109 2.08648 2.20559 1.92653 1.91036 1.92706 1.90025 1.91108 1.88793 1.92824 1.87539 1.90914 1.93835 1.90889 1.90331 1.92824 1.90914 1.87539 1.90889 1.93836 1.90331 1.92653 1.92706 1.91037 1.91108 1.90025 1.88793 2.10810 2.12648 2.04860 2.10810 2.12648 2.04860 1.96015 1.91239 1.91119 1.91319 1.91035 1.85352 1.96015 1.91119 1.91238 1.91035 1.91319 1.85351 1.96025 1.90652 1.90668 1.92161 1.92020 1.84495 1.96025 1.90667 1.90653 1.92020 1.92161 1.84495 1.96380 1.91207 1.91141 1.90912 1.90946 1.85479 1.96380 1.91206 1.91142 1.90912 1.90946 1.85479 1.94692 1.93597 1.93606 1.88264 1.88262 1.87692 1.94693 1.93606 1.93597 1.88262 1.88264 1.87692 -0.95834 1.13292 -3.07385 2.17622 -2.01570 0.06071 0.95925 3.07632 -1.14297 -2.17583 -0.05876 2.00513 -3.11603 0.02872 0.01819 -3.12025 -0.95924 1.14299 -3.07631 2.17589 -2.00507 0.05882 0.95834 3.07384 -1.13292 -2.17627 -0.06077 2.01565 -0.01813 3.12012 3.11613 -0.02880 0.92301 -1.17936 3.00231 -1.17434 3.00647 0.90496 3.04800 0.94562 -1.15589 -0.92303 -3.04800 1.17433 -3.00232 1.15589 -0.90497 1.17935 -0.94563 -3.00648 -0.05094 -2.18156 2.07521 3.08746 0.95684 -1.06958 0.05084 -2.07532 2.18145 -3.08737 1.06965 -0.95676 3.13722 0.99996 -1.01038 -1.01580 3.13013 1.11978 1.01060 -1.12667 -3.13701 -3.13741 1.01020 -1.00015 -1.01077 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0.00001 -0.00003 -0.00012 0.00007 -0.00006 0.00006 0.00008 -0.00013 0.00006 0.00008 -0.00014 0.00002 0.00006 0.00002 -0.00007 0.00002 -0.00005 0.00002 0.00002 0.00005 0.00002 -0.00007 -0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00007 0.00000 -0.00002 -0.00001 0.00000 0.00007 -0.00003 0.00000 -0.00003 -0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00008 0.00024 0.00015 0.00032 0.00047 0.00039 -0.00015 -0.00006 -0.00020 -0.00036 -0.00028 -0.00042 -0.00010 -0.00013 0.00015 0.00012 0.00015 0.00020 0.00007 0.00036 0.00041 0.00028 -0.00009 -0.00015 -0.00024 -0.00032 -0.00039 -0.00047 -0.00015 -0.00009 0.00010 0.00016 -0.00005 -0.00001 0.00003 -0.00014 -0.00010 -0.00006 -0.00004 -0.00001 0.00003 0.00006 0.00005 0.00014 -0.00002 -0.00003 0.00007 0.00002 0.00001 0.00011 0.00049 0.00052 0.00054 0.00052 0.00055 0.00057 -0.00046 -0.00051 -0.00050 -0.00052 -0.00057 -0.00056 0.00095 0.00100 0.00101 0.00098 0.00104 0.00105 0.00090 0.00096 0.00097 -0.00092 -0.00098 -0.00097 -0.00087 -0.00094 -0.00093 -0.00095 -0.00102 -0.00101 0.00029 0.00031 0.00031 0.00025 0.00027 0.00027 0.00027 0.00029 0.00029 -0.00027 -0.00029 -0.00029 -0.00025 -0.00027 -0.00027 -0.00024 -0.00026 -0.00026 -0.00009 -0.00010 -0.00008 -0.00015 -0.00015 -0.00013 -0.00015 -0.00015 -0.00013 0.00010 0.00008 0.00011 0.00015 0.00013 0.00016 0.00015 0.00013 0.00016 -0.00012 -0.00012 -0.00006 -0.00005 -0.00002 -0.00006 -0.00006 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00004 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00011 -0.00011 0.00006 0.00000 0.00002 0.00006 0.00002 0.00000 -0.00006 0.00002 0.00001 -0.00006 0.00001 0.00002 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00017 0.00012 0.00004 -0.00017 0.00004 0.00012 0.00018 -0.00005 0.00007 0.00000 -0.00013 -0.00008 0.00007 0.00001 -0.00007 -0.00004 0.00010 -0.00007 0.00007 -0.00007 0.00001 0.00010 -0.00004 -0.00007 0.00018 0.00007 -0.00005 -0.00012 -0.00001 -0.00008 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00023 0.00004 -0.00012 -0.00007 -0.00009 0.00002 0.00004 0.00022 -0.00007 -0.00012 -0.00009 0.00002 0.00001 -0.00003 -0.00003 0.00009 -0.00006 0.00002 -0.00003 0.00001 0.00009 -0.00003 -0.00006 -0.00003 -0.00004 0.00008 0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00008 0.00002 0.00000 -0.00003 0.00003 0.00005 0.00002 -0.00004 -0.00005 -0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00004 -0.00001 0.00011 0.00019 0.00011 -0.00111 -0.00104 -0.00112 -0.00017 -0.00018 -0.00030 0.00096 0.00096 0.00084 0.00097 0.00096 -0.00032 -0.00033 0.00017 0.00029 0.00017 -0.00097 -0.00084 -0.00096 -0.00012 -0.00010 -0.00019 0.00111 0.00112 0.00104 0.00031 0.00037 -0.00098 -0.00092 0.00003 0.00001 0.00006 -0.00001 -0.00003 0.00002 0.00016 0.00014 0.00019 -0.00003 -0.00015 0.00002 -0.00006 -0.00018 -0.00001 -0.00001 -0.00013 0.00004 -0.00004 -0.00005 -0.00009 -0.00003 -0.00004 -0.00008 0.00007 0.00012 0.00008 0.00000 0.00005 0.00001 0.00142 0.00144 0.00152 0.00163 0.00165 0.00173 0.00141 0.00143 0.00151 -0.00138 -0.00149 -0.00141 -0.00137 -0.00148 -0.00140 -0.00159 -0.00170 -0.00162 0.00051 0.00052 0.00054 0.00051 0.00052 0.00054 0.00047 0.00048 0.00050 -0.00048 -0.00050 -0.00052 -0.00045 -0.00046 -0.00048 -0.00049 -0.00050 -0.00052 -0.00022 -0.00021 -0.00018 -0.00027 -0.00026 -0.00023 -0.00030 -0.00029 -0.00026 0.00022 0.00019 0.00022 0.00027 0.00024 0.00027 0.00030 0.00027 0.00030 2.40358 2.40358 2.79172 2.79178 2.64123 2.79178 2.79172 2.64123 2.92374 2.09653 2.07870 2.92374 2.08341 2.09640 2.09641 2.08341 2.07870 2.09653 2.90452 2.90452 2.91366 2.09664 2.09764 2.91366 2.09764 2.09664 2.91898 2.09011 2.09070 2.91898 2.09070 2.09011 2.91791 2.09741 2.09745 2.91791 2.09741 2.09745 2.08905 2.09045 2.09043 2.08905 2.09043 2.09045 1.99092 2.20571 2.08653 1.99092 2.08652 2.20571 1.92671 1.91032 1.92713 1.90025 1.91096 1.88785 1.92831 1.87540 1.90907 1.93831 1.90898 1.90324 1.92832 1.90907 1.87540 1.90898 1.93831 1.90324 1.92671 1.92713 1.91032 1.91096 1.90024 1.88785 2.10810 2.12653 2.04856 2.10810 2.12652 2.04856 1.96017 1.91261 1.91122 1.91307 1.91028 1.85342 1.96017 1.91123 1.91261 1.91028 1.91307 1.85342 1.96027 1.90653 1.90665 1.92158 1.92029 1.84489 1.96027 1.90664 1.90653 1.92029 1.92158 1.84489 1.96377 1.91203 1.91149 1.90915 1.90945 1.85476 1.96377 1.91202 1.91150 1.90915 1.90945 1.85476 1.94695 1.93602 1.93607 1.88260 1.88257 1.87691 1.94695 1.93607 1.93602 1.88257 1.88260 1.87691 -0.95823 1.13311 -3.07374 2.17511 -2.01674 0.05959 0.95908 3.07615 -1.14327 -2.17487 -0.05780 2.00597 -3.11506 0.02968 0.01786 -3.12058 -0.95907 1.14328 -3.07614 2.17493 -2.00591 0.05786 0.95822 3.07374 -1.13311 -2.17516 -0.05964 2.01669 -0.01783 3.12049 3.11515 -0.02972 0.92305 -1.17935 3.00237 -1.17435 3.00644 0.90498 3.04815 0.94575 -1.15571 -0.92306 -3.04816 1.17435 -3.00238 1.15570 -0.90498 1.17934 -0.94576 -3.00644 -0.05098 -2.18161 2.07512 3.08743 0.95679 -1.06966 0.05091 -2.07520 2.18153 -3.08738 1.06970 -0.95675 3.13864 1.00140 -1.00886 -1.01417 3.13178 1.12151 1.01200 -1.12524 -3.13550 -3.13879 1.00871 -1.00155 -1.01214 3.13536 1.12510 1.01403 -1.12165 -3.13192 3.13914 1.01149 -1.01639 -1.01535 3.14019 1.11231 1.01120 -1.11645 3.13886 -3.13915 -1.01151 1.01637 -1.01122 1.11643 -3.13888 1.01532 -3.14021 -1.11234 3.13911 -1.04488 1.03991 -1.01479 1.08441 -3.11399 1.01030 3.10949 -1.08890 -3.13910 -1.03990 1.04489 1.01481 3.11401 -1.08439 -1.01028 1.08892 -3.10948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.003861 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105255e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 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 9 10 5 6 9 7 8 10 7 19 20 8 21 22 23 24 25 26 11 12 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 43 44 1.272 1.272 1.4773 1.4774 1.3977 1.4774 1.4773 1.3977 1.5472 1.1094 1.1 1.5472 1.1025 1.1094 1.1094 1.1025 1.1 1.1094 1.5371 1.5371 1.5418 1.1095 1.11 1.5418 1.11 1.1095 1.5447 1.106 1.1063 1.5447 1.1063 1.106 1.5441 1.1099 1.1099 1.5441 1.1099 1.1099 1.1055 1.1062 1.1062 1.1055 1.1062 1.1062 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 7 7 8 3 3 3 7 7 19 3 3 3 8 8 21 4 4 4 5 5 23 4 4 4 6 6 25 1 1 3 2 2 4 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 18 18 37 15 15 15 39 39 40 16 16 16 42 42 43 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 9 9 8 10 10 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 3 11 11 4 12 12 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.0808 126.3713 119.5466 114.0811 119.5465 126.3712 110.3821 109.4558 110.4123 108.8763 109.4971 108.1704 110.4799 107.4519 109.3857 111.0595 109.3712 109.0515 110.4801 109.3857 107.4518 109.3712 111.0596 109.0514 110.3819 110.4122 109.4562 109.4971 108.8762 108.1704 120.7853 121.8385 117.3759 120.7853 121.8384 117.376 112.3085 109.5718 109.503 109.6179 109.4549 106.1987 112.3084 109.5034 109.5715 109.4551 109.6178 106.1985 112.3141 109.2356 109.2445 110.1001 110.0195 105.708 112.3141 109.2443 109.2358 110.0195 110.1 105.708 112.5174 109.5533 109.5158 109.3847 109.4039 106.2717 112.5173 109.553 109.5162 109.3847 109.4037 106.2717 111.5506 110.9229 110.9279 107.8672 107.8664 107.5394 111.5506 110.9278 110.923 107.8664 107.8671 107.5394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 1 11 1 11 5 23 24 5 23 24 6 25 26 6 25 26 2 12 2 12 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 13 27 28 13 27 28 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -54.9089 64.9116 -176.1186 124.6883 -115.4913 3.4785 54.9612 176.2603 -65.4874 -124.6659 -3.3668 114.8854 -178.5351 1.6458 1.0421 -178.777 -54.9603 65.4884 -176.2596 124.6694 -114.8819 3.3702 54.9087 176.1183 -64.9117 -124.6912 -3.4817 115.4883 -1.039 178.7696 178.5412 -1.6503 52.8849 -67.5726 172.0197 -67.2846 172.258 51.8503 174.6373 54.1799 -66.2279 -52.8856 -174.6378 67.2841 -172.0205 66.2274 -51.8508 67.5717 -54.1805 -172.2586 -2.9188 -124.9944 118.9007 176.8983 54.8227 -61.2823 2.9129 -118.9069 124.9882 -176.8934 61.2867 -54.8182 179.7497 57.2936 -57.8906 -58.2009 179.343 64.1587 57.9029 -64.5532 -179.7375 -179.7603 57.8801 -57.3041 -57.9129 179.7275 64.5433 58.1908 -64.1688 -179.353 179.8302 57.924 -58.2657 -58.2041 179.8897 63.7 57.9106 -63.9956 179.8147 -179.8325 -57.9264 58.2633 -57.913 63.993 -179.8172 58.2016 -179.8923 -63.7026 179.8703 -59.8549 59.593 -58.128 62.1469 -178.4053 57.9027 178.1776 -62.3746 -179.8699 -59.5927 59.8552 58.1287 178.4059 -62.1462 -57.902 62.3753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594429 0.000000 2.271245 4.561532 0.000000 4.561393 2.271223 2.905924 0.000000 3.623338 3.587066 1.484991 2.503805 0.000000 2.709232 4.320320 1.489773 2.502781 2.474949 0.000000 4.320152 2.709252 2.502800 1.489771 1.545304 2.919309 0.000000 3.586929 3.623394 2.503823 1.484989 2.916190 1.545299 2.474923 0.000000 1.220843 5.824760 1.417358 3.985951 2.552354 2.482852 3.430895 3.378166 0.000000 5.824655 1.220845 3.985934 1.417347 3.378144 3.430899 2.482852 2.552382 5.229614 0.000000 2.415801 6.470407 2.504137 4.889799 2.976065 3.861015 3.913090 4.620997 1.513367 6.110859 0.000000 6.470237 2.415807 4.889656 2.504130 4.620876 3.912947 3.861003 2.976063 6.110773 1.513367 7.205266 0.000000 2.767017 7.944630 3.814713 6.220940 4.492919 4.986685 5.331400 5.752862 2.507051 7.511247 1.534761 8.522418 0.000000 7.943759 2.766970 6.219758 3.814883 5.751846 5.330173 4.986703 4.492788 7.510381 2.507059 8.521720 1.534760 9.901840 0.000000 4.290318 8.816943 5.032454 7.300582 5.390947 6.338400 6.203828 7.042110 3.873050 8.548420 2.535914 9.691651 1.533208 11.003079 0.000000 8.816322 4.290330 7.299815 5.032523 7.041494 6.203026 6.338400 5.390844 8.547839 3.873061 9.691198 2.535913 11.003204 1.533207 12.198085 0.000000 5.155528 10.259345 6.319115 8.624453 6.834403 7.512710 7.609874 8.223915 5.034267 9.920708 3.892771 10.995162 2.527242 12.357984 1.526818 13.496303 0.000000 10.258081 5.155492 8.622809 6.319304 8.222551 7.608206 7.512724 6.834211 9.919429 5.034276 10.994061 3.892771 12.357473 2.527242 13.495746 1.526819 14.837600 0.000000 4.368889 3.284227 2.112529 2.808663 1.116541 2.754493 2.191671 3.336884 3.367981 3.234223 3.835732 4.401507 5.344092 5.346176 6.207606 6.631985 7.660444 7.713768 0.000000 3.926109 4.327365 2.151515 3.462667 1.108130 3.442149 2.193123 3.926959 2.720593 4.320822 2.531084 5.652236 4.048158 6.710176 4.677982 8.056405 6.180316 9.179673 1.777366 0.000000 2.264602 5.381601 2.136543 3.464572 3.431750 1.117657 3.918913 2.195710 2.561582 4.411201 4.067393 4.664713 4.900153 6.111416 6.366782 6.797084 7.369965 8.251711 3.768293 4.272812 0.000000 3.601656 4.130357 2.116624 2.833603 2.772080 1.111194 3.363608 2.203436 3.305310 3.322142 4.576152 3.647328 5.770054 4.899377 7.067360 5.720728 8.281897 7.053341 2.584061 3.776157 1.794290 0.000000 4.130094 3.601615 2.833623 2.116638 2.203437 3.363568 1.111192 2.772014 3.322136 3.305323 3.647564 4.576193 4.901373 5.770628 5.722016 7.067679 7.056016 8.282646 3.120818 2.534781 4.172941 4.071190 0.000000 5.381439 2.264605 3.464593 2.136538 2.195726 3.918935 1.117654 3.431731 4.411187 2.561596 4.664829 4.067415 6.112598 4.900363 6.797890 6.366913 8.253418 7.370229 2.505101 2.546760 4.969092 4.173023 1.794276 0.000000 4.327250 3.926183 3.462696 2.151507 3.926982 2.193146 3.442125 1.108127 4.320849 2.720647 5.652345 2.531130 6.711101 4.048141 8.056973 4.677950 9.180965 6.180254 4.167440 4.979350 2.546772 2.534817 3.776074 4.272803 0.000000 3.284018 4.368857 2.808692 2.112535 3.336849 2.191670 2.754417 1.116544 3.234258 3.368005 4.401681 3.835815 5.347852 5.344579 6.632964 6.207897 7.715985 7.661065 4.032186 4.167360 2.505083 3.120822 2.583931 3.768208 1.777350 0.000000 3.151040 6.526714 2.735853 5.245963 2.960805 4.184816 4.187049 5.125281 2.162290 6.307259 1.110176 7.450296 2.176999 8.663294 2.775091 9.872583 4.191727 11.102369 3.566671 2.316170 4.497976 4.663818 4.161622 4.785079 6.149407 5.117691 0.000000 3.122713 6.097296 2.844811 4.616786 2.860837 4.187548 3.451217 4.610086 2.160994 5.847204 1.108883 7.064957 2.177398 8.334766 2.765147 9.588348 4.186370 10.850731 3.850006 2.263454 4.576012 4.952842 2.990329 4.073214 5.697261 4.300199 1.776658 0.000000 6.095550 3.123730 4.615717 2.843796 4.609622 3.449773 4.186915 2.858943 5.845846 2.161143 7.063873 1.108871 8.333748 2.177381 9.587397 2.765491 10.849889 4.186359 4.300332 5.696891 4.071481 2.989464 4.951794 4.575941 2.261114 3.847946 7.266374 7.096145 0.000000 6.528685 3.150094 5.247599 2.736688 5.126276 4.189052 4.185393 2.962763 6.309072 2.162138 7.451933 1.110188 8.666166 2.177020 9.874839 2.774742 11.105763 4.191743 5.118525 6.150250 4.787389 4.163455 4.664473 4.497932 2.318594 3.568572 7.847762 7.268389 1.776648 0.000000 2.654714 8.122009 4.105257 6.216156 4.884468 5.070324 5.461145 5.627184 2.726505 7.583665 2.175677 8.514444 1.109171 9.953142 2.184628 10.995247 2.768653 12.396937 5.839560 4.589351 4.870842 5.991005 4.864795 6.315980 6.527301 5.029901 3.095016 2.546519 8.363292 8.514983 0.000000 2.705995 8.446845 4.037906 6.696625 4.943324 5.078916 5.949193 6.061580 2.737160 7.944146 2.174983 8.840437 1.109184 10.232601 2.184032 11.249139 2.767753 12.622077 5.658846 4.611081 4.813583 5.766733 5.653241 6.789868 6.932673 5.747508 2.534772 3.094509 8.515471 9.017686 1.757727 0.000000 8.446966 2.704140 6.695825 4.038508 6.060410 5.948633 5.079029 4.944198 7.943970 2.736676 8.840258 2.174974 10.233688 1.109198 11.249835 2.184043 12.623916 2.768126 5.745179 6.931476 6.789648 5.651568 5.767905 4.813354 4.612293 5.660720 9.014750 8.516977 3.094492 2.535081 10.253029 10.669989 0.000000 8.119493 2.656401 6.213613 4.105160 5.625434 5.458300 5.070276 4.883247 7.581372 2.727000 8.512556 2.175682 9.951460 1.109155 10.993785 2.184618 12.395650 2.768282 5.027367 6.525816 6.312903 4.860929 5.991515 4.871664 4.588085 5.839041 8.510860 8.363809 2.546219 3.095041 10.124753 10.249659 1.757724 0.000000 4.753398 8.862039 5.160156 7.548607 5.387318 6.550799 6.382367 7.390206 4.177802 8.695201 2.771553 9.882380 2.177705 11.119954 1.107720 12.350934 2.166736 13.591994 6.051413 4.567197 6.661834 7.135757 6.062577 6.881283 8.421633 7.134120 2.548072 3.090998 9.746750 10.183558 3.101843 2.551340 11.392544 10.999625 0.000000 4.725182 8.551996 5.214337 7.124195 5.333902 6.545200 5.928108 7.037214 4.171723 8.366128 2.772755 9.591180 2.178006 10.862852 1.107585 12.119876 2.166696 13.383026 6.222605 4.545804 6.704693 7.320382 5.331082 6.411982 8.090313 6.567264 3.109476 2.539106 9.614418 9.739585 2.552476 3.101595 11.001623 10.883668 1.768436 0.000000 8.863558 4.752471 7.549498 5.160762 7.390531 6.383596 6.551119 5.388742 8.696420 4.177711 9.883430 2.771894 11.122096 2.177687 12.352582 1.107721 13.594679 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0.10433 0.22253 1.17428 0.81427 0.72418 0.60090 0.86563 0.88363 0.91337 0.04740 0.14491 0.17775 1.17428 0.81427 0.72418 0.60091 0.86566 0.88367 0.91331 0.04749 0.14495 0.17763 1.17422 0.81434 0.72641 0.67443 0.88378 0.91452 0.92111 0.15471 0.21285 0.22972 1.17422 0.81434 0.72641 0.67443 0.88383 0.91456 0.92103 0.15481 0.21291 0.22957 0.50907 0.24785 0.51340 0.25346 0.49916 0.24052 0.51180 0.26459 0.51180 0.26458 0.49916 0.24051 0.51341 0.25343 0.50907 0.24782 0.50809 0.25641 0.51023 0.26705 0.51025 0.26707 0.50807 0.25637 0.51056 0.27538 0.51080 0.27544 0.51078 0.27534 0.51058 0.27551 0.51504 0.29388 0.51507 0.29517 0.51503 0.29386 0.51508 0.29519 0.51557 0.26637 0.51443 0.26949 0.51451 0.26964 0.51557 0.26637 0.51451 0.26965 0.51442 0.26948 -0.0001 -0.0002 -0.0004 0.0005 -114.2942 -119.7471 -109.8555 -19.4020 2.0404 0.5480 0.3381 -5.1148 4.7768 -19.4020 2.0404 0.5480 -0.0425 -0.0732 -0.2989 -0.0362 -0.0306 -0.0842 -0.0148 -0.0192 -0.1163 -0.0379 -11866.0272 -843.1168 -316.8091 -29.0838 89.5098 22.1504 6.9104 12.9134 -10.0699 -2205.9597 -1996.8450 -181.9106 14.7023 20.1066 36.8951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.081985 0.000000 2.321923 4.875538 0.000000 4.875491 2.321924 2.858222 0.000000 3.709786 3.948251 1.477349 2.485129 0.000000 2.784003 4.646841 1.477374 2.483632 2.479173 0.000000 4.646800 2.784001 2.483635 1.477374 1.547173 2.921079 0.000000 3.948192 3.709785 2.485127 1.477349 2.923596 1.547174 2.479178 0.000000 1.271979 6.219961 1.397688 4.166477 2.566144 2.484493 3.649934 3.594016 0.000000 6.219935 1.271979 4.166497 1.397688 3.594041 3.649949 2.484493 2.566142 5.518773 0.000000 2.458300 6.863352 2.508350 5.085686 2.985942 3.879249 4.158017 4.840367 1.537064 6.398224 0.000000 6.863355 2.458299 5.085743 2.508352 4.840430 4.158083 3.879249 2.985942 6.398254 1.537064 7.492877 0.000000 2.815365 8.380197 3.841367 6.511914 4.516050 5.039461 5.652135 6.079094 2.557133 7.859136 1.541813 8.875310 0.000000 8.380216 2.815356 6.511985 3.841364 6.079173 5.652215 5.039452 4.516047 7.859180 2.557130 8.875326 1.541813 10.303092 0.000000 4.352166 9.232914 5.068132 7.583481 5.413684 6.394254 6.518462 7.353648 3.934725 8.880142 2.563549 10.030483 1.544690 11.393053 0.000000 9.232979 4.352163 7.583608 5.068129 7.353782 6.518609 6.394245 5.413680 8.880235 3.934724 10.030544 2.563549 11.393097 1.544690 12.578663 0.000000 5.238942 10.724449 6.385229 8.983108 6.884746 7.607385 7.986036 8.617229 5.125637 10.312084 3.942638 11.397817 2.568510 12.800889 1.544118 13.932363 0.000000 10.724513 5.238933 8.983228 6.385224 8.617355 7.986172 7.607371 6.884741 10.312173 5.125635 11.397877 3.942638 12.800933 2.568510 13.932366 1.544118 15.322122 0.000000 4.311371 3.831025 2.122553 2.786817 1.109426 2.778120 2.176056 3.351079 3.245560 3.589129 3.678201 4.767607 5.163568 5.882396 6.021297 7.144571 7.483089 8.341281 0.000000 3.955745 4.650808 2.127467 3.429148 1.099994 3.424474 2.177101 3.906938 2.692303 4.492269 2.495286 5.834884 4.015357 7.011036 4.654647 8.345473 6.177626 9.561485 1.789397 0.000000 2.259721 5.665756 2.091657 3.440840 3.401228 1.102472 3.896233 2.198875 2.503530 4.592440 4.035414 4.890498 4.911112 6.409989 6.383921 7.105456 7.431847 8.618706 3.766948 4.209308 0.000000 3.492192 4.594507 2.121642 2.794721 2.781682 1.109372 3.356001 2.182444 3.173316 3.658660 4.468817 4.040935 5.646327 5.424416 6.957961 6.239230 8.182784 7.658720 2.620684 3.783978 1.801278 0.000000 4.594442 3.492135 2.794731 2.121642 2.182443 3.356015 1.109372 2.781695 3.658637 3.173293 4.040812 4.468764 5.424262 5.646245 6.238943 6.957832 7.658457 8.182652 3.089651 2.471648 4.136707 4.056388 0.000000 5.665726 2.259720 3.440843 2.091656 2.198875 3.896227 1.102473 3.401229 4.592432 2.503528 4.890451 4.035413 6.409929 4.911104 7.105336 6.383916 8.618595 7.431836 2.475197 2.571360 4.925383 4.136682 1.801277 0.000000 4.650759 3.955744 3.429147 2.127465 3.906938 2.177102 3.424476 1.099994 4.492249 2.692299 5.834834 2.495291 7.010974 4.015362 8.345366 4.654658 9.561383 6.177637 4.145523 4.939726 2.571356 2.471653 3.783989 4.209305 0.000000 3.830912 4.311340 2.786809 2.122557 3.351078 2.176056 2.778132 1.109427 3.589078 3.245546 4.767487 3.678143 5.882238 5.163493 7.144310 6.021160 8.341029 7.482964 4.046443 4.145521 2.475199 3.089652 2.620707 3.766961 1.789397 0.000000 3.195505 6.785108 2.765519 5.254304 2.872179 4.169845 4.248510 5.214918 2.176258 6.454738 1.109496 7.616590 2.181020 8.915844 2.795435 10.122769 4.233664 11.429506 3.279923 2.244166 4.497214 4.513677 4.361759 4.803736 6.191546 5.347895 0.000000 3.163037 6.551709 2.809187 4.903637 2.938845 4.211441 3.792442 4.846582 2.175759 6.192493 1.110015 7.395390 2.179302 8.728095 2.790727 9.958666 4.231300 11.284124 3.820338 2.255786 4.495378 4.917824 3.448861 4.446780 5.913065 4.630799 1.774893 0.000000 6.551820 3.163074 4.903781 2.809226 4.846729 3.792577 4.211506 2.938882 6.192624 2.175763 7.395520 1.110014 8.728226 2.179304 9.958791 2.790810 11.284252 4.231344 4.630998 5.913205 4.446887 3.449061 4.917845 4.495430 2.255783 3.820320 7.475016 7.463683 0.000000 6.785013 3.195470 5.254289 2.765487 5.214908 4.248529 4.169786 2.872144 6.454679 2.176256 7.616472 1.109497 8.915694 2.181019 10.122534 2.795355 11.429269 4.233622 5.347947 6.191515 4.803741 4.361846 4.513558 4.497166 2.244182 3.279808 7.895685 7.474762 1.774892 0.000000 2.700384 8.646206 4.112757 6.643916 4.957934 5.151280 5.890876 6.055102 2.776020 8.030804 2.173503 8.962089 1.106028 10.431920 2.187153 11.458571 2.807688 12.902387 5.738545 4.567457 4.863911 5.910294 5.501580 6.741209 6.950573 5.676930 3.091576 2.535048 8.854356 8.864730 0.000000 2.744449 8.826509 4.087602 6.909239 4.921668 5.123161 6.195238 6.357062 2.780986 8.237483 2.173855 9.149212 1.106349 10.593178 2.186359 11.605821 2.804263 13.033956 5.398943 4.562907 4.872009 5.586325 6.114048 6.982454 7.193170 6.276903 2.534826 3.090939 8.869204 9.225320 1.763485 0.000000 8.826412 2.744254 6.909184 4.087512 6.356978 6.195237 5.123008 4.921626 8.237395 2.780897 9.149047 2.173852 10.592993 1.106348 11.605539 2.186360 13.033677 2.804283 6.276886 7.193051 6.982459 6.114104 5.586110 4.871832 4.562928 5.398845 9.225266 8.868890 3.090938 2.534890 10.687401 10.987321 0.000000 8.646313 2.700556 6.644076 4.112840 6.055304 5.890987 5.151411 4.957972 8.030951 2.776103 8.962258 2.173506 10.432082 1.106029 11.458743 2.187152 12.902554 2.807666 5.677197 6.950783 6.741284 5.501732 5.910367 4.864065 4.567443 5.738541 8.865036 8.854405 2.534986 3.091579 10.674557 10.687708 1.763484 0.000000 4.809046 9.174876 5.201173 7.698043 5.351883 6.576133 6.576335 7.606470 4.226713 8.921375 2.793159 10.124129 2.183013 11.425404 1.109901 12.653431 2.180331 13.959224 5.787018 4.524289 6.687338 6.988634 6.450853 7.045327 8.599918 7.544834 2.565456 3.114040 10.019273 10.335180 3.101317 2.547092 11.666119 11.383581 0.000000 4.784472 9.004492 5.223834 7.462642 5.389253 6.600571 6.292346 7.356929 4.225259 8.733292 2.795282 9.957542 2.182542 11.278643 1.109920 12.520926 2.180593 13.839171 6.111003 4.533107 6.683005 7.254478 5.873200 6.808969 8.399175 7.052459 3.123234 2.562411 10.009176 10.015459 2.545594 3.100548 11.385907 11.374986 1.775990 0.000000 9.174888 4.808940 7.698116 5.201118 7.606519 6.576481 6.576027 5.351868 8.921400 4.226665 10.124076 2.793173 11.425324 2.183009 12.653257 1.109901 13.959049 2.180332 7.545022 8.599918 7.045466 6.451162 6.988386 6.687221 4.524352 5.786837 10.335298 10.019008 3.114196 2.565384 11.383285 11.666314 2.547071 3.101313 12.824010 12.568411 0.000000 9.004647 4.784581 7.462869 5.223886 7.357191 6.292551 6.600665 5.389261 8.733490 4.225310 9.957753 2.795270 11.278845 2.182548 12.521132 1.109920 13.839372 2.180592 7.052867 8.399427 6.809120 5.873571 7.254443 6.683121 4.533072 6.110864 10.015869 10.009201 2.562487 3.123082 11.374932 11.386349 3.100552 2.545616 12.568828 12.561585 1.775990 0.000000 6.284798 11.387242 7.257857 9.772334 7.603478 8.546287 8.678576 9.515834 6.066446 11.068744 4.761951 12.226450 3.533851 13.589684 2.204634 14.776409 1.105477 16.132356 8.178201 6.794696 8.441356 9.102723 8.334143 9.217575 10.493943 9.240890 4.921960 4.917701 12.155754 12.289581 3.824988 3.823182 13.777916 13.654180 2.528299 2.527185 14.829822 14.717498 0.000000 5.248926 11.113165 6.577939 9.316176 7.192807 7.708366 8.415652 8.860751 5.284047 10.643459 4.265081 11.655779 2.833281 13.077703 2.197278 14.151383 1.106224 15.560801 7.681137 6.577083 7.454027 8.185253 8.197841 9.085318 9.742593 8.669633 4.454534 4.796251 11.437994 11.717625 3.166171 2.617108 13.397207 13.150202 2.545144 3.106831 14.203034 13.972310 1.787796 0.000000 5.223926 10.971832 6.594692 9.120741 7.220226 7.727679 8.194058 8.644952 5.281259 10.484747 4.265565 11.509546 2.831294 12.948109 2.197326 14.031243 1.106204 15.451618 7.928785 6.583036 7.448020 8.412918 7.748760 8.902251 9.563328 8.241011 4.798719 4.455768 11.427792 11.433916 2.618746 3.158609 13.151956 13.141954 3.106704 2.547002 13.970191 13.964402 1.787772 1.784651 0.000000 11.387331 6.284792 9.772481 7.257853 9.515987 8.678743 8.546274 7.603474 11.068858 6.066445 12.226535 4.761951 13.589753 3.533851 14.776436 2.204634 16.132381 1.105477 9.241189 10.494068 9.217715 8.334467 9.102572 8.441347 6.794710 8.178049 12.289862 12.155630 4.917772 4.921894 13.654009 13.778247 3.823198 3.824971 14.830050 14.717295 2.528304 2.527179 16.975965 16.336309 16.232310 0.000000 10.971936 5.224003 9.120899 6.594721 8.645142 8.194187 7.727741 7.220225 10.484886 5.281286 11.509700 4.265550 12.948257 2.831289 14.031396 2.197325 15.451768 1.106205 8.241316 9.563518 8.902343 7.748993 8.412879 7.448101 6.583007 7.928688 11.434249 11.427780 4.455751 4.798669 13.141890 13.152304 3.158634 2.618718 13.970518 13.964385 3.106704 2.547003 16.232462 15.664938 15.658531 1.787772 0.000000 11.113163 5.248825 9.316222 6.577898 8.860778 8.415749 7.708274 7.192800 10.643468 5.284012 11.655719 4.265095 13.077620 2.833284 14.151211 2.197279 15.560628 1.106224 8.669770 9.742578 9.085411 8.198049 8.185049 7.453918 6.577130 7.681022 11.717718 11.437745 4.796304 4.454553 13.149942 13.397356 2.617132 3.166143 14.203002 13.971933 2.545142 3.106831 16.336085 15.872987 15.664644 1.787796 1.784651 0.000000 1.5646162 0.1105465 0.1050750 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= 214 215 215 215 215 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 10335 LenP2D= 32316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.09D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 214 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -807.501321399294 -807.424966344744 0.076355054550 -807.815556686396 -0.390590341652 -807.755808214208 0.059748472188 -807.924467250624 -0.168659036416 -807.984591278576 -0.060124027952 -807.985402486306 -0.000811207730 -807.985480154937 -0.000077668631 -807.985481406030 -0.000001251093 -807.985491149724 -0.000009743694 -807.985491266621 -0.000000116897 -807.985491238937 0.000000027683 -807.985491367283 -0.000000128345 -807.985491371074 -0.000000003792 -807.985491371269 -0.000000000195 -807.985491371274 -0.000000000005 -807.985491371293 -0.000000000020 -807.985491371 17 8.043425290236e+02 -4.563148609364e+03 1.610064670837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49675351e-05 -9.30462922e-05 -1.58807702e-04 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 8 8 7 7 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 1 1 1 1 -0.020702135 -0.064208899 0.022343571 0.020706160 0.064211461 -0.022328969 0.002187819 0.005234654 0.010889757 -0.002200701 -0.005240862 -0.010888162 -0.000495062 0.000837515 -0.011622771 -0.005062546 -0.008935921 -0.007640823 0.005062739 0.008933888 0.007642943 0.000496674 -0.000834222 0.011625248 0.030341421 0.047924155 -0.026172712 -0.030339249 -0.047922705 0.026167832 -0.004826745 0.004357432 -0.000169397 0.004838357 -0.004355382 0.000150627 0.000495659 -0.001370195 0.000724483 -0.000495737 0.001376789 -0.000687769 0.000711785 0.000519523 -0.000429691 -0.000707331 -0.000517784 0.000432773 -0.005501350 0.002239164 0.000426439 0.005498924 -0.002242309 -0.000426498 -0.000677535 0.000462743 0.005815246 0.001743764 -0.004403858 0.001840090 0.000820601 0.010350446 0.000207284 0.001013876 0.001817938 0.002806277 -0.001013142 -0.001818350 -0.002805646 -0.000820489 -0.010348763 -0.000210031 -0.001745138 0.004403153 -0.001837578 0.000679532 -0.000460561 -0.005817601 0.001063351 -0.000205084 0.001120808 -0.000628534 0.000341372 0.000218344 0.000624708 -0.000336563 -0.000215944 -0.001064898 0.000197039 -0.001117859 0.000110596 0.001913561 -0.000936465 0.000274568 0.002040759 -0.000028408 -0.000275485 -0.002049522 0.000020976 -0.000107758 -0.001906117 0.000925617 0.000338552 0.000002011 -0.001443546 0.000866188 0.000536403 0.001253626 -0.000340229 0.000004975 0.001443229 -0.000867846 -0.000544677 -0.001251786 -0.005387551 0.004331849 0.000053457 -0.000747647 -0.004429366 -0.004548176 0.001011890 -0.002373170 0.005872598 0.005387770 -0.004330965 -0.000049628 -0.001023227 0.002352634 -0.005881136 0.000755402 0.004445813 0.004529371 0.064211461 0.012192568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.000129345097 -808.000142774428 -0.000013429331 -808.000142720612 0.000000053816 -808.000142808619 -0.000000088007 -808.000142841026 -0.000000032407 -808.000142842754 -0.000000001728 -808.000142842787 -0.000000000033 -808.000142842820 -0.000000000033 -808.000142843 8 8.038717366393e+02 -4.514292786820e+03 1.585857986336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728789 -18.728788 -14.035522 -14.035518 -9.998412 -9.998411 -9.949619 -9.949615 -9.939917 -9.939914 -9.909542 -9.909539 -9.891037 -9.891037 -9.887623 -9.887622 -9.879355 -9.879355 -0.945924 -0.942275 -0.877723 -0.840522 -0.727945 -0.725745 -0.716479 -0.687771 -0.668647 -0.656268 -0.612152 -0.603263 -0.575007 -0.562694 -0.530392 -0.516697 -0.510150 -0.473427 -0.451268 -0.448646 -0.434780 -0.433520 -0.430064 -0.424774 -0.410235 -0.409609 -0.381562 -0.377365 -0.376663 -0.373684 -0.364240 -0.363648 -0.351615 -0.343310 -0.335418 -0.331605 -0.328105 -0.324301 -0.321193 -0.314533 -0.301615 -0.298600 -0.292613 -0.291258 -0.284896 -0.284138 -0.277485 -0.277480 -0.220915 -0.202650 -0.198952 -0.197072 -0.026165 -0.019516 0.065140 0.069243 0.072191 0.079145 0.084378 0.086699 0.093892 0.102130 0.108820 0.108977 0.114690 0.115487 0.119753 0.132121 0.136452 0.136596 0.149931 0.152204 0.152921 0.156999 0.162464 0.163153 0.167948 0.174161 0.177085 0.178055 0.180781 0.180835 0.192466 0.195491 0.196047 0.200561 0.208799 0.212463 0.216109 0.221843 0.232403 0.234606 0.240185 0.240508 0.244730 0.248187 0.255142 0.259132 0.274089 0.274176 0.278579 0.278895 0.288097 0.300539 0.302571 0.303325 0.306122 0.314858 0.326125 0.331353 0.336156 0.338027 0.349182 0.350987 0.351834 0.367371 0.384514 0.397790 0.404862 0.415618 0.419990 0.427105 0.437078 0.450726 0.454451 0.462581 0.469999 0.479751 0.483932 0.497417 0.510921 0.511364 0.514378 0.526365 0.527460 0.548887 0.557458 0.596141 0.604880 0.648827 0.674962 0.689736 0.700643 0.704347 0.733815 0.770297 0.795942 0.830652 0.840164 0.843246 0.868554 0.873055 0.877551 0.895132 0.912426 0.916543 0.929215 0.959907 0.964493 0.965592 0.970715 0.978349 0.997445 1.007459 1.012507 1.030505 1.034871 1.061226 1.064741 1.082886 1.088567 1.098711 1.104588 1.105496 1.113144 1.115979 1.134695 1.144226 1.156066 1.158910 1.164946 1.169346 1.184770 1.207820 1.237138 1.260770 1.267871 1.326031 1.328896 1.392266 1.433078 1.489234 1.491343 1.538474 1.679975 1.687099 22.418542 22.422509 22.489697 22.542274 22.544846 22.550069 22.599954 22.607320 22.611236 22.650040 22.659662 22.664211 22.679475 22.682250 31.490276 31.520459 41.557584 41.562442 29.117670 29.117745 22.046024 22.046550 15.958390 15.958389 15.957413 15.957814 15.957106 15.957437 15.955997 15.956327 15.958925 15.958931 15.957842 15.957877 15.957688 15.957706 2.334287 2.441251 2.017747 2.175901 1.384065 1.397097 1.457107 1.579853 1.459040 1.510245 1.493426 1.583618 1.505215 1.483170 1.350211 1.252797 1.291850 1.432882 1.359415 1.268419 1.215968 1.199830 1.088680 1.009082 1.068900 1.451739 0.999461 1.130045 1.007301 1.094383 1.213597 1.741642 1.774741 1.335062 1.181292 1.307779 1.300658 1.566470 1.281004 1.692399 1.258265 1.387169 1.377398 1.354077 1.294066 1.298013 1.039839 1.038107 2.017273 2.325470 2.375422 1.997304 2.088252 2.090179 1.399532 0.936973 1.662718 1.174373 1.049378 1.090529 1.283858 1.383339 1.124659 1.495974 1.240876 1.152871 0.941069 1.244833 1.199365 1.164166 1.081651 1.088956 1.254934 1.351655 1.497588 1.339410 1.435069 1.210148 1.328618 1.143428 0.855564 0.833162 1.370393 1.203142 1.469063 1.606930 1.340010 1.338037 1.377841 1.256787 1.430393 1.190955 1.595684 1.728269 1.792975 1.573125 1.935199 1.304703 1.294082 1.622774 1.245396 1.261453 1.428073 1.135761 1.979364 1.240267 1.859947 1.800681 1.785464 1.911690 1.352441 1.834466 1.569735 1.371654 1.435357 1.660175 1.700746 2.141824 2.424857 2.627440 2.338600 2.486775 1.675345 2.887626 2.558893 1.496062 2.443463 2.355549 2.476257 1.557893 3.123231 1.866519 2.799220 2.579087 2.036204 2.168900 1.868406 1.970786 1.792149 2.368002 2.193344 2.371123 2.188724 2.189647 2.488818 2.065892 2.672613 2.750333 2.937937 2.730944 2.659390 3.032668 3.024552 2.926285 2.878897 2.991113 2.837300 2.898386 3.030827 3.067067 2.918646 2.823802 2.949244 2.868833 2.552676 2.607211 2.785538 2.758972 2.816511 2.601279 2.649364 2.709339 2.646941 2.701091 2.677143 2.654555 2.722366 2.724680 2.727251 2.655506 2.633768 2.615053 2.649672 2.727244 2.873058 2.754509 2.713551 2.810077 2.767335 3.522098 3.225414 2.973283 2.935314 3.574722 5.172477 5.170109 57.407519 57.407788 57.408215 57.411107 57.412134 57.412844 57.378042 57.401493 57.403214 57.389338 57.384227 57.382742 57.374255 57.375715 80.072198 80.073237 105.845652 105.844883 8.038717366393D+02 PT3639.800S 2017-11-15T13:06:53.000+01:00 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 44 O O N N 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 H H H H -0.235971 -0.235977 -0.133282 -0.133236 -0.412442 -0.403594 -0.403642 -0.412589 0.242680 0.242663 -0.525827 -0.525841 -0.356130 -0.356029 -0.346335 -0.346343 -0.706101 -0.706102 0.243081 0.233133 0.260323 0.223605 0.223620 0.260331 0.233167 0.243107 0.235499 0.222724 0.222685 0.235556 0.214059 0.213759 0.213875 0.213907 0.191084 0.189753 0.191104 0.189732 0.218060 0.216084 0.215855 0.218060 0.215841 0.216097 0.00000 -9.99841 -9.94962 -9.94962 -9.93992 -9.93991 -9.90954 -9.90954 -9.89104 -9.89104 -9.88762 -9.88762 -9.87936 -9.87936 -0.94592 -0.94228 -0.87772 -0.84052 -0.72794 -0.72575 -0.71648 -0.68777 -0.66865 -0.65627 -0.61215 -0.60326 -0.57501 -0.56269 -0.53039 -0.51670 -0.51015 -0.47343 -0.45127 -0.44865 -0.43478 -0.43352 -0.43006 -0.42477 -0.41023 -0.40961 -0.38156 -0.37737 -0.37666 -0.37368 -0.36424 -0.36365 -0.35161 -0.34331 -0.33542 -0.33160 -0.32810 -0.32430 -0.32119 -0.31453 -0.30161 -0.29860 -0.29261 -0.29126 -0.28490 -0.28414 -0.27749 -0.27748 -0.22091 -0.20265 -0.19895 -0.19707 -0.02616 -0.01952 0.06514 0.06924 0.07219 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85921 0.97026 0.86751 1.29214 1.04979 1.03742 0.44883 0.23770 0.38934 1.13251 0.85921 0.97026 0.86751 1.29214 1.04979 1.03742 0.44883 0.23770 0.38934 1.15920 0.83109 0.81881 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AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000205870 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-525.inp" -scrdir="/scratch/" chk=000205870-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205870 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000077 0.000029 0.014852 0.006253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.236233e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.5629269729 232 536 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.081985 0.000000 2.321923 4.875538 0.000000 4.875492 2.321923 2.858223 0.000000 3.709785 3.948252 1.477349 2.485130 0.000000 2.784003 4.646841 1.477374 2.483633 2.479174 0.000000 4.646800 2.784001 2.483635 1.477374 1.547173 2.921079 0.000000 3.948192 3.709785 2.485128 1.477349 2.923596 1.547174 2.479177 0.000000 1.271979 6.219960 1.397687 4.166477 2.566144 2.484493 3.649933 3.594016 0.000000 6.219935 1.271979 4.166497 1.397688 3.594042 3.649949 2.484493 2.566142 5.518773 0.000000 2.458300 6.863352 2.508350 5.085686 2.985942 3.879249 4.158017 4.840367 1.537064 6.398224 0.000000 6.863355 2.458299 5.085744 2.508351 4.840430 4.158084 3.879249 2.985942 6.398254 1.537063 7.492877 0.000000 2.815365 8.380197 3.841366 6.511914 4.516049 5.039461 5.652135 6.079095 2.557133 7.859136 1.541813 8.875310 0.000000 8.380216 2.815357 6.511986 3.841364 6.079174 5.652216 5.039452 4.516047 7.859180 2.557130 8.875326 1.541813 10.303093 0.000000 4.352166 9.232913 5.068132 7.583481 5.413684 6.394254 6.518462 7.353649 3.934725 8.880143 2.563549 10.030483 1.544690 11.393054 0.000000 9.232979 4.352163 7.583608 5.068129 7.353783 6.518610 6.394244 5.413680 8.880234 3.934723 10.030544 2.563549 11.393097 1.544689 12.578663 0.000000 5.238942 10.724449 6.385228 8.983109 6.884745 7.607385 7.986036 8.617229 5.125638 10.312084 3.942638 11.397817 2.568511 12.800889 1.544118 13.932363 0.000000 10.724513 5.238934 8.983229 6.385223 8.617356 7.986172 7.607372 6.884741 10.312172 5.125634 11.397877 3.942638 12.800933 2.568510 13.932366 1.544118 15.322122 0.000000 4.311371 3.831025 2.122552 2.786817 1.109426 2.778120 2.176055 3.351079 3.245559 3.589129 3.678201 4.767607 5.163567 5.882396 6.021297 7.144571 7.483089 8.341281 0.000000 3.955745 4.650807 2.127466 3.429148 1.099993 3.424474 2.177100 3.906938 2.692302 4.492269 2.495287 5.834883 4.015357 7.011035 4.654647 8.345473 6.177627 9.561485 1.789396 0.000000 2.259721 5.665756 2.091657 3.440841 3.401228 1.102472 3.896232 2.198875 2.503530 4.592440 4.035415 4.890498 4.911113 6.409989 6.383922 7.105456 7.431847 8.618706 3.766947 4.209308 0.000000 3.492192 4.594507 2.121642 2.794721 2.781682 1.109371 3.356000 2.182443 3.173316 3.658659 4.468817 4.040935 5.646327 5.424416 6.957961 6.239230 8.182784 7.658720 2.620684 3.783978 1.801277 0.000000 4.594442 3.492134 2.794732 2.121642 2.182443 3.356015 1.109372 2.781695 3.658636 3.173293 4.040813 4.468763 5.424262 5.646245 6.238943 6.957831 7.658458 8.182652 3.089651 2.471647 4.136707 4.056388 0.000000 5.665726 2.259719 3.440843 2.091656 2.198876 3.896228 1.102473 3.401230 4.592432 2.503529 4.890451 4.035413 6.409929 4.911104 7.105337 6.383916 8.618596 7.431836 2.475197 2.571360 4.925384 4.136683 1.801277 0.000000 4.650758 3.955744 3.429147 2.127464 3.906938 2.177101 3.424475 1.099993 4.492248 2.692298 5.834834 2.495291 7.010973 4.015363 8.345365 4.654659 9.561383 6.177637 4.145522 4.939725 2.571356 2.471652 3.783988 4.209305 0.000000 3.830912 4.311339 2.786810 2.122557 3.351078 2.176056 2.778131 1.109427 3.589078 3.245545 4.767487 3.678142 5.882239 5.163493 7.144311 6.021160 8.341030 7.482964 4.046442 4.145521 2.475199 3.089652 2.620707 3.766961 1.789396 0.000000 3.195504 6.785108 2.765518 5.254305 2.872179 4.169845 4.248509 5.214918 2.176258 6.454738 1.109496 7.616591 2.181019 8.915845 2.795435 10.122769 4.233664 11.429506 3.279923 2.244167 4.497214 4.513678 4.361759 4.803737 6.191546 5.347895 0.000000 3.163037 6.551709 2.809187 4.903637 2.938845 4.211442 3.792442 4.846583 2.175759 6.192493 1.110015 7.395390 2.179302 8.728095 2.790727 9.958666 4.231301 11.284124 3.820338 2.255786 4.495379 4.917824 3.448861 4.446780 5.913065 4.630799 1.774893 0.000000 6.551820 3.163075 4.903782 2.809226 4.846729 3.792577 4.211505 2.938882 6.192624 2.175763 7.395520 1.110015 8.728226 2.179304 9.958792 2.790809 11.284253 4.231344 4.630998 5.913205 4.446887 3.449061 4.917845 4.495430 2.255783 3.820320 7.475016 7.463684 0.000000 6.785012 3.195470 5.254290 2.765486 5.214908 4.248529 4.169786 2.872143 6.454678 2.176255 7.616472 1.109497 8.915693 2.181019 10.122534 2.795355 11.429269 4.233623 5.347946 6.191514 4.803741 4.361846 4.513557 4.497166 2.244182 3.279807 7.895685 7.474762 1.774892 0.000000 2.700384 8.646205 4.112756 6.643916 4.957934 5.151280 5.890875 6.055102 2.776020 8.030804 2.173503 8.962089 1.106029 10.431920 2.187153 11.458571 2.807689 12.902387 5.738545 4.567457 4.863912 5.910294 5.501580 6.741209 6.950572 5.676931 3.091576 2.535048 8.854356 8.864729 0.000000 2.744449 8.826508 4.087602 6.909240 4.921668 5.123161 6.195238 6.357062 2.780986 8.237484 2.173855 9.149212 1.106348 10.593179 2.186359 11.605822 2.804263 13.033956 5.398943 4.562907 4.872010 5.586326 6.114048 6.982454 7.193170 6.276904 2.534825 3.090939 8.869204 9.225320 1.763485 0.000000 8.826412 2.744254 6.909185 4.087512 6.356979 6.195237 5.123009 4.921626 8.237395 2.780897 9.149048 2.173852 10.592993 1.106349 11.605540 2.186359 13.033678 2.804283 6.276886 7.193051 6.982459 6.114105 5.586110 4.871832 4.562929 5.398844 9.225266 8.868890 3.090938 2.534890 10.687401 10.987321 0.000000 8.646312 2.700556 6.644076 4.112840 6.055304 5.890987 5.151410 4.957971 8.030950 2.776102 8.962258 2.173506 10.432081 1.106029 11.458743 2.187152 12.902553 2.807667 5.677197 6.950783 6.741283 5.501731 5.910367 4.864064 4.567443 5.738540 8.865036 8.854405 2.534986 3.091579 10.674556 10.687707 1.763485 0.000000 4.809046 9.174875 5.201172 7.698043 5.351882 6.576133 6.576335 7.606470 4.226713 8.921374 2.793158 10.124129 2.183013 11.425403 1.109901 12.653430 2.180332 13.959223 5.787017 4.524289 6.687338 6.988633 6.450853 7.045327 8.599917 7.544834 2.565456 3.114040 10.019272 10.335179 3.101317 2.547092 11.666118 11.383580 0.000000 4.784471 9.004492 5.223833 7.462642 5.389252 6.600570 6.292346 7.356929 4.225259 8.733291 2.795281 9.957542 2.182541 11.278643 1.109919 12.520925 2.180594 13.839171 6.111002 4.533107 6.683005 7.254478 5.873200 6.808969 8.399174 7.052459 3.123233 2.562410 10.009176 10.015458 2.545593 3.100547 11.385907 11.374985 1.775990 0.000000 9.174888 4.808941 7.698116 5.201117 7.606519 6.576481 6.576027 5.351868 8.921399 4.226665 10.124076 2.793173 11.425324 2.183009 12.653257 1.109901 13.959049 2.180332 7.545022 8.599918 7.045465 6.451162 6.988386 6.687221 4.524352 5.786836 10.335298 10.019008 3.114195 2.565384 11.383285 11.666315 2.547071 3.101313 12.824010 12.568410 0.000000 9.004647 4.784581 7.462869 5.223885 7.357191 6.292551 6.600664 5.389261 8.733489 4.225309 9.957753 2.795270 11.278844 2.182547 12.521132 1.109920 13.839372 2.180592 7.052867 8.399427 6.809119 5.873570 7.254442 6.683120 4.533072 6.110863 10.015869 10.009201 2.562487 3.123082 11.374931 11.386349 3.100553 2.545616 12.568827 12.561585 1.775990 0.000000 6.284798 11.387242 7.257857 9.772335 7.603478 8.546287 8.678576 9.515835 6.066447 11.068745 4.761951 12.226451 3.533851 13.589684 2.204634 14.776409 1.105477 16.132357 8.178201 6.794697 8.441356 9.102724 8.334144 9.217576 10.493942 9.240891 4.921961 4.917701 12.155755 12.289581 3.824988 3.823182 13.777916 13.654180 2.528300 2.527185 14.829823 14.717498 0.000000 5.248926 11.113165 6.577938 9.316176 7.192806 7.708366 8.415651 8.860751 5.284047 10.643459 4.265080 11.655779 2.833281 13.077703 2.197278 14.151383 1.106224 15.560801 7.681137 6.577083 7.454027 8.185253 8.197841 9.085319 9.742592 8.669633 4.454533 4.796251 11.437995 11.717624 3.166171 2.617107 13.397207 13.150202 2.545144 3.106831 14.203034 13.972310 1.787796 0.000000 5.223926 10.971832 6.594692 9.120741 7.220226 7.727679 8.194057 8.644952 5.281259 10.484747 4.265565 11.509546 2.831294 12.948109 2.197326 14.031243 1.106205 15.451618 7.928784 6.583037 7.448020 8.412917 7.748760 8.902251 9.563327 8.241012 4.798719 4.455769 11.427792 11.433916 2.618746 3.158608 13.151956 13.141953 3.106705 2.547002 13.970190 13.964401 1.787772 1.784651 0.000000 11.387331 6.284793 9.772482 7.257853 9.515987 8.678743 8.546275 7.603474 11.068858 6.066445 12.226535 4.761951 13.589753 3.533851 14.776437 2.204635 16.132381 1.105477 9.241190 10.494068 9.217715 8.334467 9.102572 8.441348 6.794711 8.178049 12.289862 12.155630 4.917772 4.921894 13.654009 13.778247 3.823198 3.824971 14.830050 14.717294 2.528304 2.527179 16.975965 16.336309 16.232310 0.000000 10.971935 5.224003 9.120899 6.594720 8.645142 8.194187 7.727740 7.220224 10.484886 5.281286 11.509700 4.265549 12.948256 2.831289 14.031396 2.197324 15.451768 1.106204 8.241316 9.563517 8.902342 7.748992 8.412878 7.448100 6.583007 7.928687 11.434249 11.427779 4.455750 4.798668 13.141890 13.152304 3.158633 2.618718 13.970517 13.964384 3.106704 2.547003 16.232462 15.664937 15.658530 1.787772 0.000000 11.113163 5.248826 9.316222 6.577897 8.860778 8.415749 7.708273 7.192799 10.643467 5.284012 11.655719 4.265094 13.077619 2.833283 14.151211 2.197278 15.560628 1.106225 8.669770 9.742577 9.085411 8.198049 8.185049 7.453917 6.577130 7.681021 11.717718 11.437745 4.796304 4.454553 13.149941 13.397356 2.617132 3.166143 14.203001 13.971932 2.545141 3.106831 16.336085 15.872987 15.664643 1.787796 1.784651 0.000000 C14H26N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,17.1,18.1/rA:44O1O1NNCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5646163 0.1105465 0.1050750 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= 12880 NPrTT= 64002 LenC2= 10335 LenP2D= 32316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.09D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -807.507954742376 -807.312400929090 0.195553813287 -807.816238696765 -0.503837767675 -807.843943854392 -0.027705157627 -807.964166252439 -0.120222398048 -807.996769602095 -0.032603349656 -807.999668715980 -0.002899113885 -807.999754343425 -0.000085627445 -808.000132028306 -0.000377684880 -808.000126166782 0.000005861523 -808.000133297192 -0.000007130409 -808.000133338367 -0.000000041176 -808.000133382513 -0.000000044146 -808.000133383082 -0.000000000568 -808.000133383143 -0.000000000061 -808.000133383182 -0.000000000039 -808.000133383172 0.000000000010 -808.000133383 17 8.038717612573e+02 -4.514292892787e+03 1.585858071174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607378. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.23D+02 8.22D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 4.73D+01 1.72D+00. 132 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.42D-02 3.05D-02. 131 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.57D-05 7.22D-04. 57 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.05D-09 5.16D-06. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.60D-13 6.16D-08. 1 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.85D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 589 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.051 -7.232 156.870 5.492 -3.575 124.642 306.407 -38.114 300.061 16.259 -16.222 216.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2930.900S 2017-11-15T13:19:13.000+01:00 -18.72879 -18.72879 -14.03552 -14.03552 -9.99841 -9.99841 -9.94962 -9.94962 -9.93992 -9.93991 -9.90954 -9.90954 -9.89104 -9.89104 -9.88762 -9.88762 -9.87936 -9.87935 -0.94592 -0.94227 -0.87772 -0.84052 -0.72794 -0.72574 -0.71648 -0.68777 -0.66865 -0.65627 -0.61215 -0.60326 -0.57501 -0.56269 -0.53039 -0.51670 -0.51015 -0.47343 -0.45127 -0.44865 -0.43478 -0.43352 -0.43006 -0.42477 -0.41023 -0.40961 -0.38156 -0.37736 -0.37666 -0.37368 -0.36424 -0.36365 -0.35161 -0.34331 -0.33542 -0.33160 -0.32810 -0.32430 -0.32119 -0.31453 -0.30161 -0.29860 -0.29261 -0.29126 -0.28490 -0.28414 -0.27748 -0.27748 -0.22091 -0.20265 -0.19895 -0.19707 -0.02616 -0.01952 0.06514 0.06925 0.07219 0.07915 0.08438 0.08670 0.09389 0.10213 0.10882 0.10898 0.11469 0.11549 0.11976 0.13212 0.13645 0.13660 0.14993 0.15221 0.15292 0.15700 0.16246 0.16316 0.16795 0.17416 0.17709 0.17806 0.18078 0.18084 0.19247 0.19549 0.19605 0.20056 0.20880 0.21247 0.21611 0.22184 0.23240 0.23461 0.24019 0.24051 0.24473 0.24819 0.25514 0.25914 0.27409 0.27418 0.27858 0.27890 0.28810 0.30054 0.30257 0.30333 0.30613 0.31486 0.32613 0.33136 0.33615 0.33803 0.34918 0.35099 0.35183 0.36737 0.38451 0.39780 0.40487 0.41562 0.41999 0.42711 0.43708 0.45073 0.45446 0.46258 0.47001 0.47976 0.48393 0.49742 0.51092 0.51137 0.51438 0.52637 0.52747 0.54889 0.55745 0.59614 0.60488 0.64883 0.67497 0.68973 0.70064 0.70435 0.73382 0.77029 0.79594 0.83065 0.84016 0.84325 0.86856 0.87306 0.87755 0.89513 0.91243 0.91654 0.92921 0.95991 0.96449 0.96559 0.97072 0.97835 0.99745 1.00746 1.01251 1.03051 1.03487 1.06123 1.06474 1.08289 1.08857 1.09871 1.10459 1.10550 1.11314 1.11598 1.13470 1.14423 1.15607 1.15891 1.16495 1.16935 1.18477 1.20782 1.23714 1.26077 1.26787 1.32604 1.32890 1.39227 1.43308 1.48924 1.49134 1.53847 1.67998 1.68710 22.41854 22.42251 22.48970 22.54227 22.54485 22.55007 22.59995 22.60732 22.61124 22.65004 22.65966 22.66421 22.67947 22.68225 31.49028 31.52046 41.55758 41.56244 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 44 O O N N 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 H H H H -0.284734 -0.284735 -0.136989 -0.136989 -0.383615 -0.378454 -0.378451 -0.383612 0.243635 0.243636 -0.521771 -0.521773 -0.351041 -0.351040 -0.343781 -0.343782 -0.693705 -0.693705 0.232426 0.237438 0.267827 0.219709 0.219710 0.267827 0.237438 0.232426 0.226589 0.223048 0.223049 0.226589 0.215104 0.212341 0.212349 0.215095 0.188277 0.187729 0.188278 0.187728 0.214514 0.212671 0.212778 0.214514 0.212777 0.212672 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 O O N N C C C C C C C C C C C C C C -0.284734 -0.284735 -0.136989 -0.136989 0.086249 0.109082 0.109086 0.086253 0.243635 0.243636 -0.072134 -0.072135 0.076404 0.076404 0.032225 0.032224 -0.053742 -0.053742 0.00000 -2.96017893e-06 1.17585069e-06 2.26937864e-05 2.44051130e+02 -7.23207904e+00 1.56870371e+02 5.49233634e+00 -3.57542282e+00 1.24642073e+02 -15.4489 -3.7615 -0.0013 -0.0009 0.0007 5.6311 7.4672 37.7182 41.2573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6305 37.7179 41.1920 42.5218 45.4692 53.4418 74.0638 84.6043 87.8293 105.4619 137.9128 151.8236 154.2706 207.6652 241.6496 241.8080 262.7544 270.6826 285.8342 309.3665 332.9719 354.8617 391.9405 408.2236 454.5469 467.6036 517.1199 523.9895 552.9172 556.6859 605.8563 629.4456 725.4104 725.4722 748.7698 755.5767 799.7664 800.0303 838.4045 899.3360 900.2960 907.8782 917.8063 922.4526 922.5173 979.5007 1010.1763 1026.3871 1040.4275 1041.9881 1048.1592 1082.9297 1084.6715 1090.2754 1096.5691 1098.0625 1108.9567 1120.7621 1156.9859 1197.9333 1200.0092 1206.7488 1206.8236 1213.3721 1231.2910 1252.1568 1258.5504 1275.6532 1276.6472 1277.6453 1285.5903 1285.9478 1318.3069 1321.0621 1331.5076 1341.9715 1351.5347 1352.8428 1356.7794 1357.4233 1391.1271 1391.1398 1410.7321 1413.2711 1444.5893 1445.1241 1460.8114 1463.1163 1464.6699 1464.6955 1467.4258 1470.1161 1475.6078 1475.6141 1478.4693 1478.4719 1487.8635 1487.8819 1581.2773 1582.8427 2957.0810 2957.0819 2959.6953 2959.7842 2966.1439 2968.2948 2974.3997 2974.4503 2978.2874 2981.6417 3001.1806 3001.1951 3002.3130 3002.3217 3008.3658 3008.3712 3061.5159 3061.5351 3073.0998 3073.1017 3073.6062 3073.6525 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