Gaussian 09 GINC-KIMIK2027 CBGUSER 000200451 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27206.inp" -scrdir="/scratch/" chk=000200451.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 000200451 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 4 6 9 3 4 5 7 6 17 18 19 20 8 21 22 23 24 10 11 12 25 26 27 28 29 13 30 14 31 32 33 34 15 16 15 35 36 37 38 39 1.4974 1.5002 1.493 1.5611 1.5635 1.5476 1.5253 1.5418 1.1036 1.1003 1.1063 1.112 1.5348 1.1076 1.1072 1.111 1.1042 1.4057 1.4014 1.5271 1.1093 1.107 1.1011 1.1006 1.1011 1.4011 1.088 1.3979 1.0913 1.0958 1.0958 1.0959 1.4047 1.4954 1.3949 1.0892 1.0865 1.098 1.0979 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 4 4 5 2 2 2 6 6 17 1 1 1 2 2 19 2 2 2 8 8 21 1 1 1 3 3 23 2 2 10 5 5 5 12 12 25 1 1 1 27 27 28 7 7 13 7 7 14 8 8 8 32 32 33 10 10 15 11 11 15 13 13 14 13 13 13 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 9 9 4 5 7 5 7 7 6 17 18 17 18 18 2 19 20 19 20 20 8 21 22 21 22 22 3 23 24 23 24 24 10 11 11 12 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 32 33 34 33 34 34 15 16 16 15 35 35 14 36 36 37 38 39 38 39 39 104.4171 111.887 111.7395 103.6434 110.5293 109.5111 109.8949 114.0405 109.117 106.5222 111.089 111.7983 110.294 111.1798 106.0254 109.146 111.9509 106.1727 112.8354 110.2984 106.1941 113.1653 109.211 109.6033 109.7719 109.2486 105.5603 108.0527 106.6088 112.0791 110.9324 112.1769 106.8702 118.892 122.3547 118.7504 111.5438 109.7309 110.2408 109.7562 109.689 105.7147 108.8299 114.7833 108.9411 108.4683 107.0322 108.5137 120.8853 119.7129 119.4014 120.5113 120.0619 119.4267 111.635 111.7151 111.0734 107.451 107.3329 107.4019 119.7058 120.0778 120.2129 120.5741 119.6285 119.7974 119.5714 120.2559 120.1726 112.1989 112.4063 110.6264 106.9405 107.2303 107.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 2 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 5 5 5 25 25 25 26 26 26 7 7 30 30 7 7 31 31 10 10 16 16 10 10 10 15 15 15 11 11 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 2 19 20 2 19 20 3 23 24 3 23 24 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 8 21 22 8 21 22 8 21 22 10 11 10 11 10 11 1 23 24 1 23 24 1 23 24 12 25 26 12 25 26 12 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 15 16 15 16 15 35 15 35 14 36 14 36 37 38 39 37 38 39 13 36 13 36 -27.9362 -153.587 90.9478 93.0888 -32.5619 -148.0271 28.2587 -91.0389 152.3587 -92.8643 147.8381 31.2357 64.4325 -57.3093 -179.1942 -178.8845 59.3737 -62.5112 0.957 -119.1848 122.5924 -116.7414 123.1168 4.8941 123.0136 2.8718 -115.351 16.6605 141.7983 -99.6209 134.7997 -100.0625 18.5183 -102.3261 22.8116 141.3925 -179.5258 57.8765 -57.3153 66.6847 -55.9129 -171.1048 -59.045 178.3574 63.1655 57.227 -123.3961 172.8264 -7.7966 -63.8764 115.5005 -18.1449 98.3778 -142.1862 102.5087 -140.9686 -21.5326 -140.1726 -23.6499 95.7861 -178.7498 59.4019 -56.6338 -56.4645 -178.3128 65.6515 58.8419 -63.0064 -179.0421 179.7257 -0.0426 0.326 -179.4422 -179.8222 0.0614 -0.4444 179.4392 -60.1903 60.1559 -179.9466 61.6433 -178.0105 -58.113 177.3762 -62.2776 57.62 0.0401 179.3537 179.809 -0.8773 0.1982 -179.8666 -179.6862 0.249 -0.2918 179.789 -179.6045 0.4763 34.6384 155.2124 -85.0602 -146.0515 -25.4775 94.25 0.1748 -179.9059 -179.7603 0.159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9536 LenP2D= 31383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00297 0.00348 0.00406 0.00429 0.00561 0.00648 0.00803 0.01552 0.01741 0.02036 0.02057 0.02075 0.02091 0.02109 0.02120 0.02140 0.02198 0.02500 0.03444 0.03586 0.04177 0.04626 0.04735 0.04836 0.04962 0.05249 0.05490 0.05548 0.05672 0.05821 0.06183 0.06416 0.06711 0.06972 0.07148 0.07245 0.07275 0.07414 0.08263 0.08452 0.08763 0.08937 0.09471 0.10094 0.12107 0.12577 0.13332 0.14191 0.15376 0.15857 0.15980 0.15999 0.16000 0.16000 0.16002 0.16007 0.16018 0.16022 0.16034 0.16095 0.16223 0.17867 0.18569 0.21396 0.22014 0.22579 0.23256 0.23539 0.23959 0.24961 0.25371 0.27025 0.28275 0.29142 0.29665 0.30214 0.30670 0.31164 0.32019 0.32340 0.32467 0.32552 0.32734 0.32882 0.32926 0.32962 0.33141 0.33302 0.33413 0.33567 0.33591 0.33639 0.33719 0.33833 0.33915 0.33934 0.34129 0.34153 0.34157 0.34207 0.34904 0.35071 0.35214 0.36474 0.41619 0.41978 0.45046 0.45885 0.46002 0.46615 RFO step: Lambda=-1.51762009D-08. 1 2 0.00083644 0.00000034 0.00000037 0.00000032 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 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 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 2.81238 2.81663 2.80669 2.98569 3.00780 2.96593 2.91778 2.94719 2.08659 2.08846 2.08002 2.09289 2.92063 2.09953 2.09645 2.09322 2.08523 2.68697 2.68264 2.91839 2.09094 2.09509 2.08688 2.10870 2.08749 2.67688 2.07473 2.67052 2.06879 2.09123 2.09150 2.08922 2.67962 2.87277 2.66671 2.07176 2.07277 2.08752 2.08675 2.09310 1.78872 1.98267 1.97639 1.77997 1.90857 1.95280 1.91363 2.00954 1.89572 1.82859 1.92830 1.95403 1.91558 1.95617 1.88143 1.89466 1.91901 1.88125 1.99630 1.89109 1.87816 2.01757 1.88291 1.89768 1.90222 1.89613 1.86127 1.84343 1.89110 1.93578 1.92620 1.98000 1.88581 2.07996 2.15205 2.04897 1.95605 1.90957 1.91625 1.91372 1.90749 1.85820 1.90341 2.00140 1.90170 1.88286 1.88036 1.89058 2.14051 2.07868 2.06400 2.10944 2.10372 2.07001 1.93643 1.94007 1.94456 1.87804 1.88035 1.88158 2.06750 2.10645 2.10911 2.10481 2.08673 2.09162 2.09492 2.09061 2.09764 1.94686 1.94573 1.93905 1.88537 1.87087 1.87240 -0.61849 -2.81425 1.42634 1.52006 -0.67570 -2.71830 0.72193 -1.34204 2.87402 -1.42087 2.79835 0.73123 1.10617 -1.00697 -3.12882 3.13742 1.02428 -1.09757 0.16784 -1.89409 2.29189 -1.85720 2.36405 0.26685 2.32494 0.26301 -1.83419 0.27125 2.42118 -1.76728 2.29261 -1.84065 0.25408 -1.84707 0.30285 2.39759 3.04558 0.91181 -1.10034 1.10753 -1.02623 -3.03839 -1.10201 3.04741 1.03525 0.74211 -2.47271 2.76374 -0.45108 -1.36640 1.70196 -0.55579 1.48457 -2.67957 1.51477 -2.72805 -0.60902 -2.67844 -0.63808 1.48096 -3.11281 1.04383 -0.98951 -0.98936 -3.11591 1.13394 1.03229 -1.09426 -3.12760 3.09528 -0.04456 0.02262 -3.11722 -3.09044 0.04426 -0.02086 3.11383 -1.04395 1.04517 -3.13897 1.08023 -3.11384 -1.01480 3.11092 -1.08315 1.01590 -0.01166 3.11340 3.12819 -0.02994 0.00877 -3.14041 -3.12606 0.00795 -0.00149 -3.13778 -3.12652 0.02037 0.59516 2.70451 -1.49116 -2.56336 -0.45402 1.63350 0.00284 3.13911 -3.13115 0.00512 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00001 0.00001 0.00042 0.00051 0.00042 0.00051 0.00046 0.00055 -0.00025 -0.00020 -0.00030 -0.00040 -0.00034 -0.00044 -0.00040 -0.00035 -0.00045 0.00023 0.00022 0.00027 0.00032 0.00030 0.00035 0.00026 0.00024 0.00030 0.00001 0.00001 -0.00007 -0.00008 -0.00002 0.00000 0.00006 0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00009 -0.00007 -0.00009 0.00005 0.00004 0.00005 0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00006 0.00001 -0.00005 0.00038 0.00036 0.00038 0.00037 0.00035 0.00037 -0.00001 0.00005 -0.00004 0.00002 -0.00010 -0.00006 -0.00010 0.00012 0.00005 -0.00008 0.00002 -0.00006 0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00007 -0.00007 0.00007 -0.00009 -0.00005 0.00017 -0.00003 0.00000 -0.00012 0.00010 -0.00004 0.00001 0.00003 -0.00005 0.00004 0.00008 -0.00001 0.00003 -0.00008 -0.00007 0.00008 0.00004 -0.00002 0.00000 -0.00002 -0.00003 0.00007 0.00012 0.00000 -0.00007 -0.00007 -0.00016 0.00016 -0.00001 0.00009 -0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00009 0.00004 0.00009 -0.00009 -0.00006 -0.00008 0.00000 -0.00007 0.00007 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00000 -0.00030 -0.00028 -0.00025 -0.00020 -0.00018 -0.00014 0.00018 0.00017 0.00015 0.00011 0.00009 0.00007 -0.00041 -0.00039 -0.00037 -0.00035 -0.00033 -0.00031 -0.00018 -0.00008 -0.00011 -0.00012 -0.00001 -0.00004 -0.00007 0.00003 0.00000 0.00029 0.00030 0.00020 0.00031 0.00032 0.00022 0.00036 0.00037 0.00027 0.00013 0.00014 0.00011 0.00021 0.00022 0.00018 0.00004 0.00005 0.00002 0.00106 0.00091 0.00101 0.00086 0.00105 0.00090 0.00003 0.00009 -0.00006 -0.00013 -0.00007 -0.00022 -0.00011 -0.00005 -0.00020 0.00029 0.00026 0.00033 0.00033 0.00030 0.00037 0.00030 0.00026 0.00034 -0.00013 -0.00007 0.00000 0.00007 0.00010 0.00017 -0.00005 0.00002 -0.00014 -0.00011 -0.00014 -0.00012 -0.00009 -0.00012 -0.00015 -0.00011 -0.00014 0.00005 0.00007 -0.00001 0.00000 0.00005 0.00007 -0.00002 0.00000 -0.00006 -0.00005 -0.00007 -0.00007 0.00044 0.00042 0.00045 0.00046 0.00044 0.00046 0.00001 0.00000 -0.00001 -0.00002 2.81228 2.81657 2.80659 2.98581 3.00786 2.96585 2.91780 2.94713 2.08661 2.08843 2.07999 2.09294 2.92067 2.09952 2.09647 2.09327 2.08523 2.68702 2.68262 2.91837 2.09093 2.09509 2.08690 2.10874 2.08751 2.67685 2.07471 2.67055 2.06877 2.09121 2.09149 2.08922 2.67964 2.87278 2.66669 2.07176 2.07276 2.08752 2.08674 2.09310 1.78871 1.98271 1.97646 1.77990 1.90864 1.95271 1.91358 2.00972 1.89569 1.82859 1.92819 1.95414 1.91554 1.95618 1.88147 1.89462 1.91905 1.88134 1.99628 1.89111 1.87808 2.01749 1.88299 1.89772 1.90221 1.89613 1.86124 1.84340 1.89117 1.93590 1.92619 1.97994 1.88573 2.07980 2.15221 2.04896 1.95614 1.90954 1.91620 1.91371 1.90750 1.85817 1.90350 2.00144 1.90179 1.88277 1.88031 1.89050 2.14052 2.07861 2.06406 2.10943 2.10376 2.06998 1.93646 1.94009 1.94454 1.87804 1.88034 1.88156 2.06751 2.10647 2.10909 2.10482 2.08673 2.09161 2.09492 2.09059 2.09766 1.94688 1.94577 1.93906 1.88533 1.87085 1.87240 -0.61879 -2.81453 1.42610 1.51986 -0.67588 -2.71844 0.72211 -1.34187 2.87417 -1.42076 2.79844 0.73130 1.10576 -1.00735 -3.12919 3.13707 1.02396 -1.09788 0.16766 -1.89417 2.29178 -1.85732 2.36404 0.26681 2.32487 0.26304 -1.83419 0.27154 2.42147 -1.76708 2.29292 -1.84033 0.25430 -1.84670 0.30323 2.39786 3.04571 0.91195 -1.10023 1.10774 -1.02602 -3.03820 -1.10197 3.04746 1.03527 0.74317 -2.47180 2.76476 -0.45022 -1.36535 1.70285 -0.55576 1.48466 -2.67963 1.51464 -2.72812 -0.60923 -2.67855 -0.63812 1.48077 -3.11252 1.04408 -0.98918 -0.98903 -3.11561 1.13431 1.03258 -1.09400 -3.12726 3.09514 -0.04463 0.02262 -3.11716 -3.09034 0.04443 -0.02092 3.11385 -1.04409 1.04506 -3.13911 1.08010 -3.11393 -1.01491 3.11078 -1.08326 1.01576 -0.01160 3.11347 3.12818 -0.02993 0.00882 -3.14034 -3.12608 0.00795 -0.00155 -3.13784 -3.12659 0.02030 0.59561 2.70493 -1.49072 -2.56290 -0.45358 1.63396 0.00284 3.13911 -3.13116 0.00511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004665 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.911109e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 4 6 9 3 4 5 7 6 17 18 19 20 8 21 22 23 24 10 11 12 25 26 27 28 29 13 30 14 31 32 33 34 15 16 15 35 36 37 38 39 1.4882 1.4905 1.4852 1.58 1.5917 1.5695 1.544 1.5596 1.1042 1.1052 1.1007 1.1075 1.5455 1.111 1.1094 1.1077 1.1035 1.4219 1.4196 1.5443 1.1065 1.1087 1.1043 1.1159 1.1047 1.4165 1.0979 1.4132 1.0948 1.1066 1.1068 1.1056 1.418 1.5202 1.4112 1.0963 1.0969 1.1047 1.1043 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 3 4 4 5 2 2 2 6 6 17 1 1 1 2 2 19 2 2 2 8 8 21 1 1 1 3 3 23 2 2 10 5 5 5 12 12 25 1 1 1 27 27 28 7 7 13 7 7 14 8 8 8 32 32 33 10 10 15 11 11 15 13 13 14 13 13 13 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 9 9 4 5 7 5 7 7 6 17 18 17 18 18 2 19 20 19 20 20 8 21 22 21 22 22 3 23 24 23 24 24 10 11 11 12 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 32 33 34 33 34 34 15 16 16 15 35 35 14 36 36 37 38 39 38 39 39 102.4861 113.5986 113.2385 101.9849 109.353 111.8874 109.6427 115.1383 108.6168 104.7704 110.4837 111.9579 109.7546 112.0804 107.7982 108.5562 109.9509 107.7879 114.3794 108.3513 107.6107 115.598 107.8828 108.7291 108.9894 108.6401 106.6428 105.6207 108.3521 110.912 110.3629 113.4459 108.0487 119.1731 123.3034 117.3972 112.0734 109.4102 109.7931 109.6478 109.2911 106.4668 109.0574 114.6716 108.9593 107.8802 107.7368 108.3223 122.6424 119.0993 118.2582 120.8619 120.5343 118.6026 110.9495 111.158 111.415 107.6035 107.7363 107.8067 118.4593 120.6908 120.843 120.5969 119.5609 119.8407 120.0302 119.7831 120.186 111.547 111.4821 111.0997 108.0238 107.1929 107.2808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 2 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 5 5 5 25 25 25 26 26 26 7 7 30 30 7 7 31 31 10 10 16 16 10 10 10 15 15 15 11 11 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 2 19 20 2 19 20 3 23 24 3 23 24 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 8 21 22 8 21 22 8 21 22 10 11 10 11 10 11 1 23 24 1 23 24 1 23 24 12 25 26 12 25 26 12 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 15 16 15 16 15 35 15 35 14 36 14 36 37 38 39 37 38 39 13 36 13 -35.4368 -161.2446 81.7235 87.0929 -38.7149 -155.7469 41.3635 -76.8931 164.6694 -81.4096 160.3338 41.8963 63.379 -57.6949 -179.268 179.7609 58.687 -62.8861 9.6165 -108.5235 131.3158 -106.4098 135.4502 15.2895 133.2094 15.0694 -105.0913 15.5417 138.7231 -101.2575 131.357 -105.4616 14.5578 -105.8291 17.3523 137.3716 174.4991 52.2431 -63.0448 63.4571 -58.7989 -174.0868 -63.1406 174.6035 59.3156 42.52 -141.6759 158.3508 -25.8451 -78.2892 97.5149 -31.8443 85.0598 -153.5282 86.79 -156.3059 -34.894 -153.4632 -36.5591 84.8528 -178.3509 59.8068 -56.6946 -56.6862 -178.5285 64.9701 59.1457 -62.6966 -179.198 177.3464 -2.5531 1.2958 -178.6037 -177.0689 2.5359 -1.1953 178.4095 -59.8137 59.8838 -179.8498 61.8925 -178.41 -58.1435 178.2426 -62.0599 58.2066 -0.6679 178.3845 179.2323 -1.7152 0.5023 -179.9322 -179.11 0.4555 -0.0854 -179.7818 -179.1364 1.1672 34.1004 154.957 -85.4373 -146.8698 -26.0132 93.5925 0.1625 179.8577 -179.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494516 0.000000 2.461908 1.561061 0.000000 1.497393 1.563546 2.456226 0.000000 3.699070 1.547648 2.554726 2.546919 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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 H 1S|2S|18 H 1S|2S|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 1.15954 0.83071 0.84607 0.74285 1.18028 0.88887 0.90192 0.39043 0.03558 0.07298 1.17434 0.81379 0.72210 0.55476 0.86820 0.87132 0.85256 -0.04928 -0.06462 -0.04524 1.17429 0.81410 0.72357 0.65855 0.88517 0.90243 0.88084 0.13035 0.22436 0.16950 1.17435 0.81404 0.72706 0.70382 0.86158 0.85500 0.91021 0.16405 0.18407 0.17601 1.17432 0.81408 0.72603 0.65590 0.91571 0.85506 0.88331 0.23570 0.07040 0.17503 1.17436 0.81415 0.73283 0.63562 0.89837 0.93889 0.78807 0.15112 0.21389 0.08061 1.17439 0.81378 0.75577 0.40591 0.90379 0.77745 0.90938 -0.13261 0.14744 -0.21413 1.17426 0.81424 0.72263 0.61628 0.92029 0.86518 0.88320 0.18907 0.03969 0.14155 1.17429 0.81428 0.73512 0.69110 0.93407 0.82698 0.91876 0.21072 0.12961 0.21642 1.17431 0.81388 0.74661 0.55580 0.91508 0.81092 0.91942 0.10179 0.24312 0.27347 1.17433 0.81396 0.74898 0.54319 0.92569 0.80252 0.91233 0.12297 0.22013 0.14727 1.17422 0.81432 0.72545 0.68130 0.92170 0.87838 0.91960 0.23111 0.14027 0.22619 1.17438 0.81394 0.75760 0.37679 0.90909 0.78318 0.90111 -0.14737 0.12882 -0.14388 1.17438 0.81405 0.75388 0.52068 0.91604 0.78471 0.92290 -0.00492 0.23276 0.14875 1.17435 0.81403 0.75047 0.55135 0.92829 0.80176 0.90379 0.20047 0.23102 0.07799 1.17416 0.81428 0.72456 0.72473 0.90579 0.92884 0.91553 0.19495 0.23713 0.21598 0.51641 0.24011 0.51760 0.25036 0.51861 0.26741 0.51515 0.25426 0.51500 0.27440 0.51693 0.27717 0.51585 0.26397 0.51612 0.26874 0.51268 0.26145 0.51678 0.27056 0.51591 0.26158 0.51818 0.25728 0.51575 0.25961 0.52155 0.23271 0.52107 0.26566 0.51506 0.27295 0.51518 0.27321 0.51526 0.26455 0.52042 0.25367 0.52079 0.24026 0.51312 0.25993 0.51322 0.26158 0.51028 0.25416 1.4888 0.0869 0.8279 1.7057 -102.9279 -98.9877 -93.7011 2.3524 -0.8357 -1.2772 -4.3890 -0.4488 4.8378 2.3524 -0.8357 -1.2772 109.8505 16.6032 -3.3499 7.1132 5.1380 13.6142 15.6160 9.4595 1.1249 -5.2716 -2912.8879 -1904.8493 -778.4541 45.7055 -53.4210 -63.9193 41.9761 -3.2856 8.5308 -753.2632 -582.2110 -431.1430 4.9621 -6.3720 -6.7356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.501184 0.000000 2.430176 1.579958 0.000000 1.488246 1.591662 2.464560 0.000000 3.695199 1.569502 2.569652 2.583838 0.000000 1.490499 2.486965 1.559586 2.322851 3.459364 0.000000 3.524918 1.544024 2.588259 2.646765 2.528753 3.715393 0.000000 4.565885 2.635920 3.990423 3.163562 1.545529 4.718365 3.113632 0.000000 1.485236 3.259699 3.120644 2.488085 4.723886 2.484838 3.707810 5.534798 0.000000 4.580443 2.558531 2.999089 3.928123 3.240615 4.416661 1.421883 3.984090 4.632911 0.000000 4.064305 2.608880 3.843011 3.066677 3.472681 4.685229 1.419591 3.477800 3.998608 2.427887 0.000000 5.874333 3.995477 5.124453 4.548534 2.562727 5.840037 4.523519 1.544344 6.971212 5.152043 4.934286 0.000000 5.777764 3.884383 4.373099 5.115960 4.499636 5.742910 2.490222 4.959548 5.588831 1.416546 2.840132 6.054376 0.000000 5.361297 3.900950 4.981747 4.467098 4.655981 5.942189 2.463837 4.543359 5.057935 2.799353 1.413179 5.855691 2.450497 0.000000 6.096438 4.401749 5.199372 5.322369 5.079342 6.391109 2.859684 5.186634 5.760887 2.435507 2.453274 6.361088 1.417994 1.411162 0.000000 6.989593 5.105812 5.284857 6.455385 5.587916 6.730848 3.876834 6.160821 6.769107 2.552622 4.360186 7.067750 1.520206 3.849159 2.555793 0.000000 2.901992 2.221814 1.104178 3.129367 3.410036 2.194448 2.592698 4.751444 3.058293 2.654467 3.812659 5.955954 3.870227 4.734061 4.761816 4.655636 0.000000 3.374433 2.241314 1.105164 3.313861 2.575265 2.224753 3.235231 4.117367 4.190114 3.337439 4.598634 4.971197 4.710835 5.670625 5.721616 5.406285 1.785106 0.000000 2.131740 2.278432 3.370310 1.100701 3.256325 3.289157 2.753925 3.412455 2.601752 4.151737 2.622562 4.875988 5.121551 3.955062 5.028676 6.568093 3.822602 4.285072 0.000000 2.109150 2.206799 3.045283 1.107510 2.524448 2.721306 3.458542 2.899197 3.382864 4.710052 3.869647 4.055538 5.940889 5.279494 6.165981 7.259809 3.927107 3.636442 1.782065 0.000000 3.650953 2.183718 2.708401 2.775677 1.111024 3.215918 3.480916 2.177272 4.913526 4.185956 4.442591 2.772637 5.511912 5.698115 6.150000 6.530165 3.738987 2.518735 3.644892 2.369553 0.000000 4.506083 2.193689 2.811615 3.541117 1.109396 4.016989 2.743292 2.171513 5.412343 2.938146 3.854774 2.786188 4.130141 4.816972 4.934731 4.984232 3.470363 2.485418 4.203672 3.602916 1.780774 0.000000 2.118539 2.941338 2.204885 2.682135 3.440572 1.107685 4.384164 4.657255 3.398830 5.120759 5.365146 5.557148 6.506320 6.691226 7.181320 7.483521 3.083650 2.447547 3.734707 2.615536 2.851814 4.048057 0.000000 2.147861 3.448870 2.240400 3.306017 4.488741 1.103458 4.482032 5.798235 2.633161 4.999238 5.450427 6.909002 6.247356 6.606919 6.952770 7.098169 2.450431 2.777657 4.158933 3.764481 4.238605 4.924787 1.789407 0.000000 4.996319 2.884774 4.345447 3.566043 2.179352 5.256437 2.768638 1.106477 5.715330 3.537852 2.854260 2.181376 4.258420 3.686258 4.311244 5.493547 4.893557 4.569245 3.568134 3.587084 3.091809 2.516097 5.394511 6.291243 0.000000 4.230305 2.867975 4.280143 2.789732 2.185926 4.673472 3.481929 1.108672 5.228055 4.615179 3.576874 2.178404 5.593216 4.749271 5.638031 6.916447 5.084280 4.596705 2.857965 2.334557 2.544450 3.092617 4.573422 5.770857 1.774513 0.000000 2.120511 3.809918 4.032433 2.763175 5.213286 3.427577 4.086847 5.749728 1.104331 5.160936 3.994961 7.221480 5.977875 4.983519 5.889161 7.264018 4.018148 5.118413 2.440622 3.589290 5.465983 6.001864 4.211628 3.674852 5.852558 5.277888 0.000000 2.198797 3.055401 2.891479 2.810026 4.619552 2.812034 3.098749 5.483969 1.115877 3.807725 3.442844 6.958405 4.641246 4.330137 4.856732 5.759494 2.489682 3.968235 2.882989 3.862653 5.010201 5.129742 3.866236 2.940536 5.491586 5.361823 1.794834 0.000000 2.119501 4.156651 3.663873 3.428398 5.583273 2.752940 4.678502 6.511327 1.104655 5.451846 5.056987 7.896435 6.397227 6.050619 6.653617 7.450371 3.506250 4.637675 3.649785 4.194272 5.641690 6.221240 3.621715 2.455641 6.755514 6.212199 1.784121 1.800124 0.000000 4.730160 2.736694 2.675261 4.248357 3.229269 4.211185 2.178424 4.276705 4.929462 1.097901 3.425414 5.268924 2.164399 3.897137 3.423904 2.733726 2.320730 2.691558 4.717467 4.934543 3.999153 2.682650 4.834896 4.703698 4.044741 5.012589 5.639305 4.153510 5.613051 0.000000 3.822150 2.845292 4.204014 2.728133 3.656658 4.728169 2.189264 3.413475 3.831179 3.432189 1.094757 4.896118 3.934427 2.162603 3.433065 5.454577 4.351907 5.035708 1.963666 3.414950 4.491101 4.298074 5.315514 5.552387 2.933201 3.169603 3.585332 3.556046 4.928633 4.347382 0.000000 6.441937 4.311979 5.282048 5.179316 2.825844 6.214342 4.681392 2.198120 7.483528 5.003409 5.240942 1.106630 5.819154 6.014190 6.277669 6.633844 6.024363 4.956531 5.578702 4.823191 3.128057 2.593521 5.976288 7.227815 2.546526 3.105465 7.836691 7.338254 8.387966 4.989013 5.418980 0.000000 5.861829 4.299005 5.225320 4.674133 2.829650 5.723543 5.137316 2.200867 7.113949 5.818761 5.669526 1.106773 6.861806 6.722926 7.258882 7.858788 6.178520 4.978850 5.150104 3.973715 2.582425 3.157646 5.239005 6.773550 3.108822 2.546519 7.413163 7.239035 7.951709 5.804261 5.551669 1.786169 0.000000 6.616121 4.828419 6.088826 5.215657 3.528994 6.753914 5.190207 2.203198 7.657119 5.873868 5.335144 1.105570 6.622807 6.133242 6.732114 7.672261 6.886963 6.022215 5.350663 4.696245 3.793739 3.800248 6.488438 7.842565 2.528972 2.524946 7.773233 7.664318 8.629038 6.125425 5.179933 1.786710 1.787627 0.000000 6.003389 4.780620 5.939139 5.095441 5.501467 6.764335 3.451522 5.167169 5.610845 3.895644 2.174330 6.440730 3.443189 1.096329 2.175537 4.729323 5.719272 6.681058 4.388316 5.857908 6.520927 5.755344 7.501677 7.432038 4.267090 5.218567 5.330483 4.971139 6.603556 4.993404 2.478171 6.685449 7.334066 6.556060 0.000000 7.139910 5.498485 6.259792 6.389704 6.131236 7.453808 3.956535 6.151393 6.705182 3.433164 3.446486 7.244514 2.181503 2.179689 1.096865 2.764967 5.757414 6.756041 6.032291 7.234344 7.213415 5.930264 8.265763 7.969994 5.207016 6.607176 6.773473 5.768450 7.561156 4.332083 4.333607 7.104949 8.193172 7.530777 2.508206 0.000000 7.160340 5.129618 5.177759 6.613758 5.376848 6.698082 4.135980 6.052408 7.131370 2.735609 4.874923 6.780494 2.182849 4.591947 3.416263 1.104669 4.651675 5.070817 6.883857 7.312606 6.237091 4.597445 7.337444 7.077229 5.498209 6.923550 7.734558 6.185304 7.785924 2.519576 5.952441 6.213214 7.510099 7.457927 5.540909 3.737691 0.000000 7.915151 5.975616 6.307469 7.283392 6.362947 7.749753 4.647637 6.733363 7.660482 3.437673 4.883301 7.560268 2.181727 4.098651 2.705632 1.104259 5.715742 6.437472 7.288676 8.068736 7.358231 5.753707 8.492270 8.155135 5.942218 7.494321 8.058732 6.646228 8.383168 3.747390 5.952371 7.085983 8.437250 8.044499 4.801141 2.493141 1.787330 0.000000 7.096863 5.514819 5.445479 6.784059 6.209319 6.797913 4.347490 6.936194 6.700818 3.054721 4.860843 7.933706 2.179486 4.367740 3.115866 1.107619 4.633817 5.621348 6.915665 7.673119 7.083815 5.660243 7.639717 6.997944 6.337995 7.625783 7.242503 5.631884 7.250103 3.121285 5.936909 7.545396 8.660433 8.594073 5.216913 3.249067 1.780576 1.781253 0.000000 0.5905052 0.3979113 0.3105083 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9510 LenP2D= 31195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.27D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -638.881744289891 -639.003057902599 -0.121313612709 -639.222668836629 -0.219610934030 -639.220720635945 0.001948200684 -639.225612584952 -0.004891949007 -639.225943798149 -0.000331213197 -639.225960484843 -0.000016686694 -639.226003149282 -0.000042664439 -639.226003386707 -0.000000237424 -639.226003495832 -0.000000109125 -639.226003610470 -0.000000114637 -639.226003622782 -0.000000012312 -639.226003623296 -0.000000000514 -639.226003623327 -0.000000000032 -639.226003623348 -0.000000000020 -639.226003623 15 6.363115132706e+02 -3.770995288308e+03 1.351645356862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85743986e-01 3.41871834e-02 3.25727492e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011746609 0.012082991 -0.002791727 -0.002532079 -0.000427671 0.002140578 0.003111526 0.005006569 0.007500832 -0.013740417 -0.005535513 -0.000959374 0.001137984 -0.002166088 0.000915341 -0.015911070 -0.006198091 -0.000752380 -0.008357424 -0.002138468 -0.000375900 0.002534440 0.000982850 -0.001929312 -0.009498249 -0.002333007 -0.001042854 0.000325994 0.000600659 -0.002593036 -0.003418565 0.000688307 -0.005950254 0.001159946 -0.003692627 -0.003523367 0.005700913 -0.001913632 0.004002324 0.001267347 0.004628583 -0.010751255 0.002664202 0.001026740 -0.001117766 0.008693153 -0.000169964 0.007203196 0.001018581 0.000147106 -0.001634899 -0.000960690 -0.003366276 0.002036931 -0.006999267 0.001211116 0.003831754 0.004332919 -0.000915379 0.001898878 -0.002157154 0.000295698 -0.000460707 0.001944031 -0.000375538 -0.000034033 0.002510371 0.000138872 0.001749638 -0.001275294 0.001100341 -0.003471097 -0.001208155 -0.000389079 0.001199922 -0.001551131 0.000031857 -0.000047351 0.000367759 -0.000045282 -0.002534595 0.008064860 0.001986150 0.001789396 -0.001249087 0.001638677 0.001068095 -0.000352662 -0.002020760 0.005786385 0.002540011 0.001598289 -0.002123355 0.004433251 -0.000322546 0.005405695 -0.006548339 -0.001964696 0.001975290 0.002067658 -0.004120157 -0.004970027 0.000669997 0.001752997 -0.004624076 0.006383986 0.001807310 -0.001050662 -0.001279157 -0.003175580 0.003147501 0.003430769 0.000828608 -0.002745188 0.000932434 0.003716632 0.003831456 0.015911070 0.004210868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.234320412264 -639.234334644708 -0.000014232444 -639.234334643366 0.000000001342 -639.234334696990 -0.000000053624 -639.234334700732 -0.000000003742 -639.234334701293 -0.000000000561 -639.234334701335 -0.000000000042 -639.234334701341 -0.000000000005 -639.234334701 8 6.357255266359e+02 -3.743105665348e+03 1.338050629091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 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 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 -13.978712 -9.911394 -9.910630 -9.909682 -9.907449 -9.906445 -9.900863 -9.899781 -9.895976 -9.895265 -9.893480 -9.889861 -9.888124 -9.886304 -9.883591 -9.877346 -0.838937 -0.774602 -0.730264 -0.692667 -0.684823 -0.663528 -0.643331 -0.617539 -0.612615 -0.586028 -0.543893 -0.532201 -0.517871 -0.504744 -0.478869 -0.453670 -0.424071 -0.415352 -0.408939 -0.404783 -0.391994 -0.382481 -0.371238 -0.368943 -0.360060 -0.357359 -0.351926 -0.342701 -0.336908 -0.332369 -0.319609 -0.312784 -0.309070 -0.301656 -0.301183 -0.297269 -0.291624 -0.284573 -0.271380 -0.266807 -0.262200 -0.213459 -0.208003 -0.154301 -0.032964 -0.028066 0.070206 0.081403 0.087859 0.095558 0.098860 0.103173 0.105838 0.109104 0.115693 0.122193 0.129260 0.131988 0.140492 0.147193 0.150570 0.152411 0.159814 0.163342 0.167796 0.168723 0.171890 0.176097 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22.590397 22.606174 22.632353 22.639862 22.657789 22.675036 22.682426 22.707948 22.723362 22.746479 22.807236 31.552352 22.049298 15.958965 15.955942 15.957688 15.954899 15.956775 15.957586 15.955475 15.954989 15.954345 15.953415 15.956035 15.957224 15.956696 15.958253 15.957640 1.644790 1.474861 1.425791 1.477861 1.432605 1.540804 1.446105 1.444940 1.487757 1.442249 1.443707 1.389839 1.335931 1.438117 1.357116 0.996730 1.128987 1.059287 1.036169 1.184229 1.086251 1.256791 1.084036 1.017661 1.091408 1.223827 1.130953 1.081713 1.142901 1.055876 1.259697 1.225892 1.290177 1.306065 1.200566 1.198227 1.251811 1.246035 1.257058 1.366645 1.350623 1.174742 1.221394 1.759313 1.369852 1.432807 1.073688 1.171845 1.333854 1.148506 1.165089 1.140599 1.348249 1.274518 1.191529 1.181899 1.113958 1.131522 1.096014 1.172837 1.156881 1.172190 1.224478 1.308273 1.138600 1.116530 1.121543 1.203073 1.103235 0.953749 1.138635 1.306303 1.282156 1.075232 1.142354 1.252023 1.448685 1.164870 1.433855 1.283630 1.404330 1.410206 1.435170 1.300601 1.324021 1.425733 1.524469 1.534920 1.499739 1.444838 1.444365 1.501338 1.452294 1.250005 1.632143 1.492320 1.807262 2.207963 2.235846 2.149674 2.036185 1.935097 1.418990 2.172457 2.211891 2.053381 2.039262 2.024182 2.308122 1.955995 2.282650 2.007018 2.098801 2.183210 1.856690 1.722235 2.023932 2.081947 1.763306 1.904043 2.186750 1.948830 1.753050 2.632037 2.510332 2.600089 2.087676 1.866997 2.202065 2.204535 2.425240 2.298447 2.449664 2.351779 2.296334 2.865147 2.845520 2.705712 2.971230 2.815535 2.969145 2.964842 3.057224 2.919539 2.975286 2.977037 2.944751 2.940428 2.784980 2.602726 2.647906 2.642373 2.739845 2.652498 2.856877 2.711058 2.742855 2.651660 2.654227 2.614996 2.625450 2.685683 2.661683 2.640548 2.903031 2.613530 2.749539 2.854291 2.868955 2.778683 2.978760 3.065921 3.120437 4.057488 57.409159 57.407486 57.404793 57.408543 57.410320 57.404386 57.396493 57.400083 57.392543 57.383827 57.388003 57.395257 57.398468 57.393922 57.384203 80.071389 6.357255266359D+02 PT3444.500S Sun Nov 5 05:10:50 2017 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049221 0.302073 -0.563151 -0.570178 -0.505533 -0.427908 0.458820 -0.366408 -0.651345 -0.554381 -0.411376 -0.712559 0.446329 -0.263230 -0.433516 -0.835943 0.243487 0.232042 0.213978 0.230581 0.210605 0.205896 0.220188 0.215133 0.225874 0.212659 0.222512 0.224540 0.224647 0.245742 0.213273 0.211997 0.211613 0.220193 0.225907 0.238948 0.226951 0.225206 0.235557 0.00000 -9.90645 -9.90086 -9.89978 -9.89598 -9.89527 -9.89348 -9.88986 -9.88812 -9.88630 -9.88359 -9.87735 -0.83894 -0.77460 -0.73026 -0.69267 -0.68482 -0.66353 -0.64333 -0.61754 -0.61261 -0.58603 -0.54389 -0.53220 -0.51787 -0.50474 -0.47887 -0.45367 -0.42407 -0.41535 -0.40894 -0.40478 -0.39199 -0.38248 -0.37124 -0.36894 -0.36006 -0.35736 -0.35193 -0.34270 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1.07550 1.08890 1.09161 1.09760 1.10809 1.12473 1.13853 1.15662 1.16986 1.17830 1.19441 1.21915 1.23481 1.24883 1.26539 1.27946 1.31128 1.33459 1.35672 1.38149 1.47072 1.48892 1.52864 1.56619 22.34903 22.52254 22.54556 22.56581 22.59040 22.60617 22.63235 22.63986 22.65779 22.67504 22.68243 22.70795 22.72336 22.74648 22.80724 31.55235 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 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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 H 1S|2S|18 H 1S|2S|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 1.15948 0.83078 0.84286 0.72725 1.17608 0.88953 0.92234 0.37395 0.01537 0.08801 1.17440 0.81382 0.71926 0.58527 0.85655 0.85913 0.84491 -0.03836 -0.05947 -0.02769 1.17432 0.81413 0.72196 0.66800 0.87333 0.90527 0.87404 0.11832 0.23477 0.17450 1.17436 0.81405 0.72744 0.70804 0.85417 0.86432 0.90483 0.16349 0.17705 0.17267 1.17435 0.81408 0.72582 0.65841 0.91560 0.84488 0.87894 0.22846 0.06395 0.17750 1.17436 0.81413 0.73281 0.64424 0.88867 0.93689 0.79659 0.12791 0.25393 0.08938 1.17444 0.81383 0.75475 0.43156 0.89284 0.75931 0.91545 -0.13042 0.18791 -0.24938 1.17428 0.81425 0.72262 0.61891 0.92330 0.85561 0.87978 0.19649 0.03887 0.14076 1.17430 0.81432 0.73466 0.68885 0.92680 0.81283 0.93476 0.20901 0.10887 0.22752 1.17436 0.81390 0.74595 0.58250 0.90395 0.79006 0.92833 0.09094 0.25171 0.27604 1.17437 0.81400 0.74888 0.55950 0.91329 0.78456 0.92148 0.13206 0.23942 0.14404 1.17426 0.81435 0.72388 0.69267 0.91565 0.86937 0.91367 0.22933 0.14072 0.22489 1.17443 0.81397 0.75610 0.40151 0.89793 0.76443 0.90754 -0.14513 0.17886 -0.18508 1.17441 0.81410 0.75393 0.52732 0.90468 0.76605 0.93434 -0.00115 0.23406 0.13393 1.17439 0.81406 0.75033 0.56297 0.91941 0.78330 0.91031 0.19713 0.24866 0.05548 1.17420 0.81431 0.72338 0.73265 0.90244 0.92352 0.90392 0.20266 0.23370 0.21041 0.51589 0.24261 0.51467 0.26286 0.51956 0.26367 0.51679 0.25383 0.51393 0.28738 0.51495 0.27439 0.51666 0.26715 0.51648 0.25359 0.51407 0.25774 0.51592 0.27999 0.51384 0.26022 0.51204 0.27615 0.51385 0.26467 0.51800 0.23805 0.51880 0.25876 0.51078 0.27936 0.51090 0.28179 0.51118 0.27165 0.51679 0.26272 0.51641 0.25225 0.51034 0.26431 0.51047 0.26659 0.50727 0.25860 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.025652 0.272187 -0.558654 -0.560428 -0.481986 -0.458917 0.449722 -0.364877 -0.631918 -0.557740 -0.431600 -0.698805 0.435457 -0.241662 -0.416048 -0.821181 0.241503 0.222469 0.216767 0.229374 0.198691 0.210664 0.216188 0.229936 0.228189 0.204088 0.225942 0.211817 0.221479 0.243953 0.222434 0.209864 0.207316 0.217171 0.220495 0.231342 0.225352 0.222939 0.234130 0.00000 4.86621736e-01 1.62982532e-02 3.35038899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2369 0.0414 0.8516 1.5023 -102.3176 -99.5816 -93.2318 3.0062 -1.4207 0.3275 -3.9406 -1.2046 5.1452 3.0062 -1.4207 0.3275 102.4917 19.1537 -2.5327 3.9538 7.1553 14.7016 16.3142 8.3198 5.0189 -3.5964 -2995.1015 -1930.0259 -813.7222 -7.2910 -28.8087 -132.1521 -28.4092 21.3470 -60.0347 -779.6230 -600.7761 -452.9357 -12.3852 10.8394 -29.9046 0 -639.2343347 5.604E-9 9.01E-6 -2.9297665,-0.8955675,3.825334,2.2350699,-1.0562474,0.2434724 C01 [X(C15H23N1)] 0.4866217 0.0162983 0.3350389 @ 0.000026442 0.000001771 -0.000000946 0.000021350 0.000005862 0.000000097 -0.000022264 -0.000017736 0.000007612 -0.000031408 0.000010103 -0.000001497 -0.000009112 0.000023054 -0.000005189 0.000015683 0.000000925 -0.000008935 -0.000011793 0.000010582 -0.000009238 0.000004452 -0.000018098 -0.000004937 -0.000020063 -0.000032437 0.000002048 0.000019292 0.000002508 0.000020160 -0.000001642 -0.000005099 -0.000002371 0.000003187 0.000009315 -0.000003428 -0.000009350 -0.000004255 0.000003939 0.000005685 0.000003157 0.000003205 0.000003560 0.000002837 -0.000004557 -0.000002917 0.000000265 -0.000005700 -0.000003841 0.000004185 -0.000004044 -0.000003292 0.000007865 0.000000701 -0.000003876 -0.000004227 0.000009932 -0.000003638 -0.000009507 -0.000012189 0.000002354 -0.000009396 -0.000003364 0.000001985 0.000001134 0.000000661 -0.000007034 -0.000008031 0.000006789 -0.000000934 -0.000010873 0.000010080 -0.000000565 0.000000725 -0.000001974 0.000002970 0.000005817 -0.000004454 0.000005949 0.000008362 0.000000621 0.000008029 0.000006048 0.000003021 0.000000577 0.000006990 0.000000841 -0.000005247 -0.000003195 -0.000007171 0.000007887 0.000005747 0.000001820 0.000000374 -0.000001908 -0.000008112 0.000003822 -0.000001566 -0.000007286 0.000002317 0.000001353 -0.000006743 0.000002045 0.000005530 0.000002554 -0.000001806 0.000003533 0.000007426 0.000003816 -0.000002501 0.000002633 -0.000001004 0.000002543 0.000008727 -0.000001988 -0.000001381 0.000009268 194.16719999999992 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200451 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4233.inp" -scrdir="/scratch/" chk=000200451-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 000200451 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000244 0.000062 0.107004 0.027704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.117265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.0951483772 206 476 206 60 60 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 39 39 39 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 0 194.16719999999992 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.501184 0.000000 2.430176 1.579958 0.000000 1.488246 1.591662 2.464560 0.000000 3.695199 1.569502 2.569652 2.583838 0.000000 1.490499 2.486965 1.559586 2.322851 3.459364 0.000000 3.524918 1.544024 2.588259 2.646765 2.528753 3.715393 0.000000 4.565885 2.635920 3.990423 3.163562 1.545529 4.718366 3.113633 0.000000 1.485236 3.259699 3.120645 2.488085 4.723886 2.484839 3.707810 5.534798 0.000000 4.580443 2.558531 2.999089 3.928123 3.240615 4.416662 1.421884 3.984091 4.632912 0.000000 4.064305 2.608880 3.843011 3.066677 3.472680 4.685230 1.419592 3.477799 3.998609 2.427888 0.000000 5.874333 3.995477 5.124453 4.548533 2.562727 5.840037 4.523520 1.544344 6.971212 5.152044 4.934286 0.000000 5.777764 3.884383 4.373099 5.115960 4.499635 5.742910 2.490222 4.959548 5.588831 1.416545 2.840132 6.054376 0.000000 5.361298 3.900951 4.981748 4.467099 4.655982 5.942190 2.463838 4.543359 5.057936 2.799353 1.413179 5.855692 2.450497 0.000000 6.096437 4.401749 5.199371 5.322369 5.079342 6.391109 2.859684 5.186633 5.760887 2.435507 2.453274 6.361088 1.417994 1.411162 0.000000 6.989593 5.105812 5.284856 6.455385 5.587915 6.730848 3.876834 6.160821 6.769107 2.552622 4.360187 7.067751 1.520206 3.849160 2.555793 0.000000 2.901991 2.221814 1.104178 3.129366 3.410036 2.194448 2.592698 4.751444 3.058293 2.654467 3.812659 5.955954 3.870227 4.734061 4.761816 4.655636 0.000000 3.374433 2.241314 1.105164 3.313861 2.575266 2.224752 3.235231 4.117368 4.190114 3.337439 4.598634 4.971197 4.710835 5.670626 5.721615 5.406285 1.785105 0.000000 2.131741 2.278433 3.370311 1.100702 3.256325 3.289158 2.753925 3.412455 2.601753 4.151737 2.622562 4.875988 5.121550 3.955062 5.028675 6.568093 3.822602 4.285072 0.000000 2.109150 2.206799 3.045283 1.107510 2.524449 2.721306 3.458542 2.899197 3.382864 4.710053 3.869647 4.055538 5.940889 5.279494 6.165980 7.259808 3.927106 3.636442 1.782065 0.000000 3.650952 2.183718 2.708401 2.775676 1.111025 3.215918 3.480917 2.177272 4.913526 4.185957 4.442591 2.772637 5.511912 5.698116 6.150000 6.530165 3.738987 2.518736 3.644892 2.369553 0.000000 4.506083 2.193689 2.811615 3.541117 1.109396 4.016989 2.743292 2.171514 5.412343 2.938146 3.854773 2.786188 4.130141 4.816972 4.934730 4.984232 3.470363 2.485419 4.203672 3.602917 1.780775 0.000000 2.118539 2.941338 2.204884 2.682135 3.440573 1.107684 4.384164 4.657256 3.398829 5.120760 5.365147 5.557149 6.506320 6.691227 7.181319 7.483521 3.083650 2.447547 3.734707 2.615536 2.851815 4.048057 0.000000 2.147861 3.448870 2.240400 3.306017 4.488741 1.103459 4.482031 5.798235 2.633160 4.999238 5.450428 6.909003 6.247355 6.606920 6.952769 7.098169 2.450431 2.777657 4.158933 3.764481 4.238605 4.924787 1.789407 0.000000 4.996319 2.884774 4.345446 3.566042 2.179352 5.256437 2.768638 1.106476 5.715330 3.537852 2.854260 2.181376 4.258420 3.686258 4.311244 5.493547 4.893557 4.569245 3.568133 3.587084 3.091809 2.516097 5.394511 6.291243 0.000000 4.230305 2.867974 4.280143 2.789731 2.185925 4.673472 3.481928 1.108672 5.228055 4.615179 3.576873 2.178404 5.593215 4.749271 5.638030 6.916446 5.084280 4.596705 2.857964 2.334556 2.544449 3.092617 4.573422 5.770857 1.774513 0.000000 2.120511 3.809918 4.032433 2.763175 5.213285 3.427577 4.086847 5.749728 1.104332 5.160936 3.994961 7.221479 5.977875 4.983519 5.889160 7.264018 4.018147 5.118413 2.440622 3.589289 5.465983 6.001863 4.211628 3.674851 5.852557 5.277887 0.000000 2.198798 3.055401 2.891480 2.810026 4.619551 2.812034 3.098748 5.483969 1.115878 3.807725 3.442844 6.958405 4.641245 4.330138 4.856731 5.759493 2.489681 3.968235 2.882990 3.862653 5.010201 5.129742 3.866236 2.940535 5.491586 5.361823 1.794834 0.000000 2.119502 4.156651 3.663874 3.428399 5.583273 2.752940 4.678502 6.511328 1.104655 5.451846 5.056988 7.896436 6.397227 6.050620 6.653617 7.450371 3.506250 4.637675 3.649786 4.194273 5.641690 6.221241 3.621715 2.455641 6.755514 6.212199 1.784121 1.800125 0.000000 4.730159 2.736694 2.675261 4.248357 3.229269 4.211185 2.178424 4.276705 4.929462 1.097901 3.425415 5.268925 2.164399 3.897138 3.423903 2.733725 2.320730 2.691558 4.717467 4.934543 3.999154 2.682651 4.834896 4.703698 4.044741 5.012588 5.639304 4.153510 5.613052 0.000000 3.822149 2.845292 4.204014 2.728133 3.656657 4.728169 2.189264 3.413475 3.831179 3.432190 1.094757 4.896118 3.934427 2.162603 3.433065 5.454577 4.351907 5.035708 1.963665 3.414949 4.491101 4.298074 5.315514 5.552386 2.933201 3.169602 3.585331 3.556046 4.928633 4.347382 0.000000 6.441937 4.311979 5.282047 5.179316 2.825844 6.214342 4.681393 2.198120 7.483528 5.003409 5.240942 1.106630 5.819154 6.014190 6.277670 6.633844 6.024363 4.956531 5.578702 4.823191 3.128057 2.593521 5.976289 7.227815 2.546526 3.105465 7.836691 7.338254 8.387966 4.989013 5.418980 0.000000 5.861829 4.299005 5.225320 4.674133 2.829651 5.723544 5.137317 2.200867 7.113950 5.818762 5.669526 1.106773 6.861807 6.722927 7.258883 7.858789 6.178520 4.978851 5.150104 3.973715 2.582425 3.157646 5.239005 6.773551 3.108823 2.546519 7.413163 7.239035 7.951710 5.804261 5.551668 1.786169 0.000000 6.616121 4.828419 6.088826 5.215657 3.528994 6.753914 5.190208 2.203198 7.657119 5.873869 5.335144 1.105570 6.622808 6.133243 6.732114 7.672261 6.886963 6.022216 5.350663 4.696246 3.793739 3.800248 6.488438 7.842565 2.528972 2.524947 7.773233 7.664319 8.629038 6.125426 5.179933 1.786711 1.787627 0.000000 6.003389 4.780620 5.939139 5.095440 5.501466 6.764335 3.451522 5.167168 5.610845 3.895643 2.174330 6.440730 3.443189 1.096328 2.175537 4.729323 5.719272 6.681057 4.388315 5.857907 6.520927 5.755344 7.501676 7.432037 4.267089 5.218567 5.330482 4.971139 6.603556 4.993404 2.478171 6.685449 7.334066 6.556061 0.000000 7.139909 5.498485 6.259791 6.389704 6.131236 7.453808 3.956534 6.151392 6.705182 3.433163 3.446485 7.244514 2.181503 2.179688 1.096865 2.764967 5.757414 6.756041 6.032291 7.234343 7.213415 5.930263 8.265763 7.969993 5.207015 6.607176 6.773472 5.768449 7.561156 4.332082 4.333607 7.104949 8.193172 7.530777 2.508206 0.000000 7.160340 5.129618 5.177760 6.613758 5.376848 6.698082 4.135980 6.052408 7.131370 2.735609 4.874923 6.780495 2.182850 4.591947 3.416263 1.104668 4.651676 5.070818 6.883857 7.312606 6.237092 4.597446 7.337444 7.077229 5.498209 6.923550 7.734558 6.185304 7.785924 2.519576 5.952442 6.213215 7.510100 7.457928 5.540909 3.737691 0.000000 7.915151 5.975616 6.307470 7.283392 6.362947 7.749754 4.647637 6.733363 7.660483 3.437672 4.883302 7.560268 2.181728 4.098652 2.705632 1.104260 5.715743 6.437472 7.288676 8.068736 7.358232 5.753707 8.492270 8.155135 5.942218 7.494320 8.058732 6.646228 8.383169 3.747390 5.952371 7.085984 8.437251 8.044499 4.801141 2.493141 1.787330 0.000000 7.096863 5.514819 5.445479 6.784059 6.209319 6.797914 4.347490 6.936194 6.700819 3.054721 4.860844 7.933707 2.179486 4.367740 3.115866 1.107619 4.633817 5.621348 6.915665 7.673119 7.083815 5.660243 7.639717 6.997943 6.337995 7.625783 7.242502 5.631883 7.250104 3.121285 5.936910 7.545396 8.660434 8.594073 5.216913 3.249067 1.780576 1.781254 0.000000 C15H23N 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 0 194.16719999999992 AuxInfo=1/0/N:12,16,9,8,14,15,11,5,3,6,10,4,13,7,2,1/CRV:5.3,6.3,7.3,11.3,13.3,14.3/rA:39NCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s1s3;s2;s5;s1;s7;s7;s8;s10;s11;s13s14;s13;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5905052 0.3979113 0.3105083 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= 10153 NPrTT= 50491 LenC2= 9510 LenP2D= 31195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.27D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -638.907811265135 -639.022406376630 -0.114595111495 -639.231948106763 -0.209541730133 -639.231210010167 0.000738096595 -639.234082192364 -0.002872182197 -639.234366857916 -0.000284665552 -639.234388127002 -0.000021269086 -639.234300093952 0.000088033051 -639.234300459892 -0.000000365940 -639.234300483372 -0.000000023481 -639.234300564754 -0.000000081381 -639.234300569071 -0.000000004317 -639.234300569655 -0.000000000585 -639.234300569715 -0.000000000060 -639.234300569727 -0.000000000012 -639.234300570 15 6.357256326762e+02 -3.743105601707e+03 1.338050520084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749229. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.65D+02 8.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 5.21D+01 1.67D+00. 117 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.23D-01 3.27D-02. 117 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.10D-05 4.16D-04. 51 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 2.26D-09 5.93D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.47D-13 2.26D-08. 1 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 2.18D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.093 -4.616 141.506 2.378 1.115 157.291 319.231 -13.804 203.390 2.829 2.948 306.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2995S Sun Nov 5 05:23:45 2017 -13.97872 -9.91138 -9.91064 -9.90968 -9.90744 -9.90644 -9.90087 -9.89979 -9.89599 -9.89526 -9.89347 -9.88986 -9.88812 -9.88630 -9.88359 -9.87734 -0.83894 -0.77461 -0.73026 -0.69267 -0.68482 -0.66353 -0.64333 -0.61754 -0.61262 -0.58603 -0.54389 -0.53220 -0.51787 -0.50474 -0.47887 -0.45368 -0.42408 -0.41535 -0.40893 -0.40478 -0.39199 -0.38248 -0.37124 -0.36894 -0.36006 -0.35736 -0.35192 -0.34270 -0.33691 -0.33237 -0.31961 -0.31278 -0.30907 -0.30166 -0.30118 -0.29727 -0.29162 -0.28457 -0.27138 -0.26681 -0.26220 -0.21346 -0.20800 -0.15430 -0.03297 -0.02807 0.07020 0.08140 0.08786 0.09556 0.09887 0.10317 0.10584 0.10911 0.11570 0.12219 0.12927 0.13199 0.14050 0.14719 0.15057 0.15241 0.15982 0.16334 0.16779 0.16873 0.17189 0.17610 0.17981 0.18606 0.19036 0.19541 0.19937 0.20715 0.21475 0.21953 0.22486 0.22874 0.23510 0.24689 0.25423 0.25622 0.25777 0.26307 0.27023 0.27968 0.28143 0.29305 0.29965 0.30756 0.31052 0.32100 0.32935 0.33318 0.34591 0.36071 0.36370 0.36878 0.37860 0.38238 0.38524 0.39025 0.39515 0.39760 0.41476 0.41746 0.42003 0.43429 0.43735 0.44602 0.45214 0.45554 0.46604 0.47126 0.49992 0.51040 0.51621 0.52553 0.53262 0.54421 0.55690 0.57131 0.59131 0.62570 0.63460 0.65465 0.66189 0.67404 0.69583 0.71644 0.73778 0.76995 0.79461 0.81733 0.83362 0.88129 0.88185 0.88966 0.90406 0.93044 0.94952 0.96106 0.97173 0.98066 1.00037 1.00847 1.02300 1.05168 1.06385 1.06744 1.07550 1.08890 1.09163 1.09761 1.10810 1.12470 1.13854 1.15662 1.16986 1.17829 1.19443 1.21915 1.23480 1.24883 1.26547 1.27948 1.31130 1.33460 1.35673 1.38148 1.47073 1.48891 1.52862 1.56618 22.34903 22.52254 22.54556 22.56580 22.59040 22.60617 22.63235 22.63987 22.65779 22.67503 22.68243 22.70795 22.72336 22.74649 22.80724 31.55235 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.025743 0.272771 -0.558699 -0.560312 -0.482281 -0.459001 0.449766 -0.364783 -0.631884 -0.557884 -0.431743 -0.698744 0.435459 -0.241792 -0.415992 -0.821191 0.241496 0.222453 0.216705 0.229319 0.198688 0.210693 0.216218 0.229931 0.228163 0.204083 0.225935 0.211812 0.221468 0.244045 0.222456 0.209850 0.207302 0.217154 0.220535 0.231319 0.225363 0.222929 0.234134 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 N C C C C C C C C C C C C C C C -0.025743 0.272771 -0.094750 -0.114287 -0.072900 -0.012852 0.449766 0.067463 0.027331 -0.313840 -0.209287 -0.064438 0.435459 -0.021257 -0.184673 -0.138764 0.00000 4.77070773e-01 2.92449697e-02 -3.47674309e-01 1.90093079e+02 -4.61642004e+00 1.41506067e+02 2.37811406e+00 1.11473248e+00 1.57291114e+02 -18.2853 -14.8921 -0.0006 -0.0006 -0.0005 4.3160 9.7225 22.5121 41.1947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.9078 21.2120 41.1546 61.1747 83.2309 103.4422 139.8121 165.7808 185.2148 203.5939 209.2822 225.4293 271.5847 281.7653 307.9051 309.4581 371.2524 395.1310 403.2166 442.6553 454.4388 499.9658 522.8972 586.2763 616.5057 650.6447 700.2890 712.7153 741.5770 778.2016 796.8558 812.1351 858.6570 864.1651 879.7581 896.5896 904.3478 914.9178 941.2255 961.6255 978.1424 986.1516 991.5081 998.1187 1015.9431 1027.7087 1047.6063 1053.4893 1068.4530 1098.2590 1106.5153 1113.8474 1122.8978 1125.1358 1145.3613 1188.7829 1191.7006 1208.8832 1233.8591 1239.6031 1258.9371 1277.3206 1288.6788 1299.7506 1303.3017 1309.4102 1318.5766 1333.8493 1347.1000 1370.8421 1387.1532 1396.1163 1415.7838 1426.2230 1452.2992 1461.2864 1463.5432 1469.7225 1470.2241 1472.7261 1473.3930 1474.7447 1476.3259 1484.4542 1485.4189 1486.2657 1593.1826 1611.9712 2894.2189 2950.2155 2969.8110 2973.4493 2976.2417 2981.0848 2985.0349 3002.9495 3005.2324 3025.9031 3035.4673 3054.2657 3059.6460 3068.1162 3070.6573 3073.6469 3080.2047 3082.7766 3091.8586 3113.0716 3116.1887 3132.6229 3152.6022 1.0214 3.2503 3.1905 2.8642 2.1575 2.3546 2.8050 2.9557 2.1190 1.3565 2.3408 1.2250 2.7090 2.6033 2.7279 3.4203 2.9012 1.8803 2.1793 2.7616 3.3049 2.7539 4.8245 3.6313 2.9075 4.4384 3.8826 1.8681 1.1604 2.4253 1.7534 3.1021 2.2908 1.4475 1.9966 1.3242 2.0937 1.6155 2.2791 1.8713 1.3564 2.5449 3.2942 1.6892 1.7534 2.8249 1.5708 2.5952 2.0168 1.7798 1.8213 1.9439 1.6172 1.8919 1.5261 1.2595 1.4892 1.7068 1.6737 1.8016 1.4697 1.3200 1.3664 1.4530 1.2221 1.3265 1.3977 1.3895 1.5138 6.9766 1.2110 1.2258 2.5542 1.1534 1.0876 1.0792 1.0731 1.2645 1.1661 1.0532 1.0588 1.0930 1.0442 1.1164 1.0798 1.5548 5.7146 6.1372 1.0515 1.0593 1.0356 1.0385 1.0629 1.0654 1.0693 1.0699 1.0875 1.0780 1.1005 1.0951 1.1010 1.1011 1.0992 1.1027 1.1013 1.0996 1.0953 1.0895 1.0864 1.0912 1.0983 0.0002 0.0009 0.0032 0.0063 0.0088 0.0148 0.0323 0.0479 0.0428 0.0331 0.0604 0.0367 0.1177 0.1218 0.1524 0.1930 0.2356 0.1730 0.2088 0.3188 0.4021 0.4056 0.7772 0.7354 0.6511 1.1070 1.1218 0.5591 0.3760 0.8654 0.6560 1.2055 0.9951 0.6369 0.9105 0.6272 1.0089 0.7967 1.1896 1.0196 0.7646 1.4582 1.9080 0.9915 1.0663 1.7579 1.0157 1.6970 1.3565 1.2648 1.3139 1.4210 1.2014 1.4111 1.1795 1.0487 1.2461 1.4696 1.5013 1.6311 1.3724 1.2689 1.3370 1.4462 1.2231 1.3400 1.4318 1.4565 1.6185 7.7245 1.3729 1.4077 3.0165 1.3823 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