Gaussian 09 GINC-KIMIK2020 CBGUSER 000239647 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,7,5,3,6,13,8,4,2,1/E:(3,4)(5,6)/CRV:11.3,15.2/rA:40N2CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4s6;;s8;s8s9;s2;s2;s1s8;s6;s13;s3;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31697.inp" -scrdir="/scratch/" chk=000239647.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 000239647 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 4 13 3 5 11 12 4 16 17 7 18 6 19 20 7 14 21 22 23 9 10 13 24 10 25 26 27 28 29 30 31 32 33 34 15 35 36 37 38 39 40 1.4814 1.2886 1.5484 1.5488 1.5438 1.5404 1.5442 1.1064 1.1076 1.543 1.1226 1.541 1.1064 1.1044 1.5391 1.5337 1.1184 1.1052 1.1071 1.5213 1.5234 1.4999 1.0985 1.5129 1.0865 1.0913 1.0879 1.0868 1.0941 1.0945 1.0945 1.0937 1.0947 1.0952 1.507 1.0956 1.0953 1.0948 1.0986 1.0962 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 11 2 2 2 4 4 16 1 1 1 3 3 7 2 2 2 6 6 19 5 5 5 7 7 14 4 4 4 6 6 22 9 9 10 10 13 8 8 10 10 25 8 8 9 9 27 2 2 2 29 29 30 2 2 2 32 32 33 1 1 8 6 6 6 35 35 36 13 13 13 38 38 39 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 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 5 11 12 11 12 12 4 16 17 16 17 17 3 7 18 7 18 18 6 19 20 19 20 20 7 14 21 14 21 21 6 22 23 22 23 23 13 24 13 24 24 25 26 25 26 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 8 15 15 35 36 37 36 37 37 38 39 40 39 40 40 123.2979 109.8225 108.532 110.4943 108.7321 110.5745 108.6312 112.2678 110.0665 109.4577 109.9834 109.0052 105.8503 110.964 106.691 110.5804 110.5936 109.0964 108.879 112.8101 109.2092 109.764 109.2831 109.7471 105.7827 110.4986 110.4764 108.5413 110.409 108.6501 108.194 110.4883 109.8831 109.7054 110.6982 110.6721 105.2702 121.133 117.9435 119.3871 118.5019 111.4754 119.2783 118.6613 120.1316 119.6238 110.751 119.349 119.2399 119.3077 119.9334 110.7411 111.4912 111.7146 111.3434 107.4028 107.3019 107.3473 111.5445 111.2893 111.5325 107.4303 107.6017 107.2154 118.775 127.0191 114.204 111.7497 111.269 111.4096 107.2538 107.4395 107.4887 110.5918 112.8501 111.3234 106.9882 107.3369 107.4843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 5 5 5 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 2 2 2 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 14 14 14 21 21 21 5 5 5 7 7 7 21 21 21 13 13 24 24 13 13 24 24 9 9 10 10 24 24 25 25 26 26 1 1 1 8 8 8 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 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 4 4 4 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 15 15 15 15 15 15 3 7 18 8 15 4 16 17 4 16 17 4 16 17 6 19 20 6 19 20 6 19 20 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 7 18 1 7 18 1 7 18 6 22 23 6 22 23 6 22 23 7 14 21 7 14 21 7 14 21 4 22 23 4 22 23 4 22 23 35 36 37 35 36 37 35 36 37 25 26 25 26 27 28 27 28 1 15 1 15 1 15 27 28 27 28 38 39 40 38 39 40 72.1824 -167.2788 -49.0223 -179.3775 0.0923 -53.7192 -176.5888 67.4706 -172.4617 64.6687 -51.2719 68.5252 -54.3444 -170.285 53.6829 -68.0466 176.4068 172.302 50.5726 -64.9741 -68.5139 169.7566 54.21 -60.6312 59.5536 179.5659 179.9407 -59.8745 60.1378 59.5476 179.7324 -60.2553 58.7261 178.6915 -61.6241 -179.4719 -59.5065 60.178 -60.2268 59.7386 179.423 174.7094 56.5107 -63.2169 -62.3741 179.4272 59.6996 53.2603 -64.9385 175.334 -178.3644 59.199 -56.0797 -57.5884 179.9749 64.6963 62.2698 -60.1669 -175.4455 -56.0865 -178.5665 62.958 65.6012 -56.8788 -175.3544 -178.8198 58.7001 -59.7754 57.1906 179.1486 -64.5253 179.7101 -58.3319 57.9942 -61.7879 60.1702 176.4963 61.5467 -178.5871 -58.6526 -60.9858 58.8804 178.8149 -179.7661 -59.8999 60.0346 141.8951 1.5962 -1.6721 -141.971 1.9984 -139.2983 143.6191 2.3223 -29.5964 150.8677 -99.8105 80.6537 116.086 -63.4498 -142.3384 0.022 0.9164 143.2768 70.6758 -169.5213 -48.5586 -109.8338 9.9691 130.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48595 LenC2= 9137 LenP2D= 29853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.28D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00170 0.00227 0.00234 0.00317 0.00378 0.00444 0.00480 0.00588 0.01823 0.01852 0.02009 0.02312 0.02369 0.02996 0.03176 0.03451 0.03538 0.03703 0.03841 0.04081 0.04207 0.04582 0.04663 0.04727 0.04763 0.04861 0.04959 0.05287 0.05417 0.05434 0.05436 0.05507 0.05512 0.05561 0.05885 0.06270 0.06535 0.06906 0.07292 0.07594 0.08191 0.08276 0.08554 0.08605 0.09199 0.09497 0.10154 0.10416 0.13138 0.13315 0.14011 0.14408 0.15678 0.15965 0.15979 0.15998 0.15999 0.16004 0.16007 0.16012 0.16019 0.16045 0.16163 0.16359 0.16564 0.16725 0.17160 0.17895 0.19066 0.22907 0.24174 0.25434 0.26277 0.26761 0.27184 0.27998 0.28069 0.28380 0.28449 0.28640 0.28908 0.29335 0.29788 0.30728 0.31623 0.31890 0.32849 0.32925 0.32996 0.33003 0.33117 0.33156 0.33223 0.33488 0.33627 0.34041 0.34135 0.34181 0.34224 0.34263 0.34286 0.34292 0.34327 0.34333 0.34358 0.34420 0.34748 0.34952 0.35162 0.35225 0.37297 0.46178 0.86358 RFO step: Lambda=-7.32105235D-08. 1 2 3 0.00156059 0.00000180 0.00000000 0.00000103 0.00000045 0.00000045 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 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 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 2.79685 2.46828 2.94366 2.94584 2.93036 2.93638 2.93402 2.09609 2.09695 2.92119 2.10523 2.92881 2.10074 2.09698 2.92508 2.91818 2.10023 2.09326 2.09639 2.91999 2.92899 2.84309 2.06983 2.87762 2.06743 2.06637 2.06679 2.06765 2.09191 2.09113 2.09196 2.09169 2.09158 2.08755 2.88891 2.09261 2.09058 2.09096 2.09130 2.09206 2.08132 2.15187 1.90213 1.89744 1.93560 1.90519 1.93137 1.89158 1.98905 1.91528 1.90692 1.91061 1.87393 1.86354 1.90155 1.89046 1.96604 1.92414 1.89304 1.88869 1.99329 1.89376 1.90680 1.88617 1.91741 1.86164 1.91824 1.93945 1.89386 1.94020 1.89030 1.88015 1.96416 1.90904 1.88298 1.92726 1.91462 1.86249 2.08722 2.03656 2.07995 2.03012 2.00472 2.05634 2.00418 2.07572 2.03798 2.02875 2.00738 2.05651 2.04015 2.07812 2.02587 1.93933 1.93810 1.93636 1.88249 1.88215 1.88305 1.93020 1.92770 1.96366 1.88150 1.87999 1.87787 2.05957 2.22904 1.99457 1.93246 1.94236 1.94268 1.87938 1.88057 1.88380 1.92145 1.91263 1.97894 1.86436 1.89471 1.88796 1.66129 -2.52860 -0.44013 3.13923 -0.00328 -0.91830 -3.06786 1.17763 -2.99317 1.14045 -0.89724 1.21200 -0.93756 -2.97525 0.92451 -1.18039 3.07952 2.99453 0.88963 -1.13365 -1.20835 2.96993 0.94666 -1.05819 1.03716 3.13123 -3.13114 -1.03579 1.05828 1.04720 -3.14063 -1.04656 1.03251 3.11385 -1.07064 -3.13752 -1.05619 1.04251 -1.04902 1.03232 3.13101 3.02464 0.95231 -1.11274 -1.10644 3.10441 1.03936 0.91026 -1.16207 3.05606 -3.04373 1.09049 -0.92909 -0.96463 -3.11360 1.15001 1.10309 -1.04588 -3.06545 -0.95762 -3.11265 1.10646 1.15151 -1.00353 -3.06760 -3.10689 1.02126 -1.04281 0.96504 3.10379 -1.13143 3.11964 -1.02480 1.02317 -1.10124 1.03751 3.08548 1.06907 -3.12445 -1.02230 -1.07335 1.01632 3.11846 3.14140 -1.05212 1.05003 2.48656 -0.00323 -0.05717 -2.54696 0.01593 -2.47349 2.53653 0.04711 0.52374 -2.61706 -0.67614 2.46625 3.07782 -0.06298 -2.57573 0.00300 0.00085 2.57958 2.16675 -2.07081 0.04042 -0.97573 1.06989 -3.10207 0.00000 -0.00007 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00005 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0.00002 0.00001 -0.00009 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00018 -0.00028 -0.00007 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 -0.00036 0.00002 -0.00005 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00005 -0.00002 0.00015 -0.00002 -0.00021 0.00001 0.00007 0.00000 0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00010 0.00000 0.00007 0.00005 0.00003 -0.00004 -0.00013 -0.00020 0.00025 0.00009 0.00000 0.00011 0.00007 0.00010 0.00005 -0.00015 0.00004 0.00006 -0.00007 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00014 0.00018 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00009 0.00001 -0.00001 0.00006 -0.00297 -0.00288 -0.00302 0.00020 0.00027 0.00009 0.00013 0.00014 0.00011 0.00015 0.00016 0.00015 0.00019 0.00020 -0.00022 -0.00023 -0.00018 -0.00027 -0.00028 -0.00023 -0.00025 -0.00026 -0.00021 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00012 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00006 -0.00007 -0.00007 -0.00004 -0.00006 -0.00005 0.00024 0.00016 0.00011 0.00023 0.00015 0.00010 0.00021 0.00014 0.00008 -0.00037 -0.00036 -0.00035 -0.00019 -0.00019 -0.00017 -0.00010 -0.00009 -0.00008 0.00013 0.00010 0.00014 0.00012 0.00009 0.00013 0.00008 0.00005 0.00009 0.00005 0.00001 0.00001 0.00007 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00006 -0.00008 -0.00010 -0.00011 -0.00013 -0.00006 -0.00008 -0.00009 -0.00040 -0.00039 0.00018 0.00019 -0.00021 -0.00029 0.00034 0.00026 0.00252 0.00246 0.00245 0.00239 0.00188 0.00182 0.00017 -0.00011 0.00012 -0.00015 -0.00206 -0.00202 -0.00198 -0.00199 -0.00195 -0.00191 2.79696 2.46824 2.94359 2.94586 2.93035 2.93634 2.93400 2.09611 2.09696 2.92110 2.10525 2.92884 2.10072 2.09696 2.92503 2.91814 2.10025 2.09325 2.09637 2.92017 2.92871 2.84302 2.06984 2.87761 2.06741 2.06636 2.06675 2.06764 2.09189 2.09110 2.09193 2.09165 2.09155 2.08752 2.88892 2.09257 2.09054 2.09093 2.09130 2.09202 2.08131 2.15150 1.90215 1.89739 1.93559 1.90518 1.93142 1.89158 1.98903 1.91530 1.90692 1.91057 1.87398 1.86352 1.90169 1.89044 1.96583 1.92416 1.89311 1.88870 1.99333 1.89373 1.90682 1.88617 1.91741 1.86160 1.91829 1.93944 1.89386 1.94021 1.89028 1.88012 1.96406 1.90904 1.88305 1.92731 1.91465 1.86245 2.08709 2.03636 2.08020 2.03021 2.00472 2.05645 2.00426 2.07582 2.03803 2.02860 2.00742 2.05657 2.04008 2.07808 2.02583 1.93935 1.93812 1.93638 1.88247 1.88213 1.88303 1.93020 1.92771 1.96366 1.88148 1.87999 1.87786 2.05954 2.22890 1.99475 1.93249 1.94232 1.94268 1.87937 1.88057 1.88381 1.92144 1.91268 1.97885 1.86438 1.89470 1.88802 1.65832 -2.53148 -0.44315 3.13943 -0.00301 -0.91822 -3.06774 1.17777 -2.99306 1.14060 -0.89708 1.21215 -0.93737 -2.97505 0.92429 -1.18062 3.07934 2.99426 0.88935 -1.13387 -1.20860 2.96967 0.94645 -1.05827 1.03708 3.13115 -3.13121 -1.03586 1.05822 1.04708 -3.14076 -1.04668 1.03240 3.11373 -1.07076 -3.13758 -1.05626 1.04244 -1.04906 1.03226 3.13096 3.02488 0.95247 -1.11263 -1.10621 3.10456 1.03946 0.91047 -1.16194 3.05614 -3.04410 1.09013 -0.92943 -0.96482 -3.11378 1.14984 1.10299 -1.04597 -3.06553 -0.95749 -3.11256 1.10660 1.15163 -1.00344 -3.06747 -3.10681 1.02131 -1.04272 0.96509 3.10380 -1.13142 3.11971 -1.02477 1.02320 -1.10120 1.03750 3.08547 1.06903 -3.12450 -1.02238 -1.07345 1.01621 3.11833 3.14134 -1.05219 1.04993 2.48616 -0.00362 -0.05699 -2.54677 0.01573 -2.47378 2.53687 0.04736 0.52626 -2.61460 -0.67369 2.46864 3.07970 -0.06115 -2.57556 0.00289 0.00097 2.57943 2.16469 -2.07284 0.03844 -0.97772 1.06793 -3.10397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000012 0.009215 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038244e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 4 13 3 5 11 12 4 16 17 7 18 6 19 20 7 14 21 22 23 9 10 13 24 10 25 26 27 28 29 30 31 32 33 34 15 35 36 37 38 39 40 1.48 1.3062 1.5577 1.5589 1.5507 1.5539 1.5526 1.1092 1.1097 1.5458 1.114 1.5499 1.1117 1.1097 1.5479 1.5442 1.1114 1.1077 1.1094 1.5452 1.55 1.5045 1.0953 1.5228 1.094 1.0935 1.0937 1.0942 1.107 1.1066 1.107 1.1069 1.1068 1.1047 1.5287 1.1074 1.1063 1.1065 1.1067 1.1071 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 5 5 11 2 2 2 4 4 16 1 1 1 3 3 7 2 2 2 6 6 19 5 5 5 7 7 14 4 4 4 6 6 22 9 9 10 10 13 8 8 10 10 25 8 8 9 9 27 2 2 2 29 29 30 2 2 2 32 32 33 1 1 8 6 6 6 35 35 36 13 13 13 38 38 39 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 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 5 11 12 11 12 12 4 16 17 16 17 17 3 7 18 7 18 18 6 19 20 19 20 20 7 14 21 14 21 21 6 22 23 22 23 23 13 24 13 24 24 25 26 25 26 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 8 15 15 35 36 37 36 37 37 38 39 40 39 40 40 123.2929 108.9842 108.7151 110.9017 109.1594 110.6596 108.3796 113.9641 109.7372 109.2587 109.4698 107.3681 106.773 108.9507 108.3152 112.646 110.2452 108.4634 108.2142 114.2069 108.5044 109.2518 108.0695 109.8597 106.6641 109.9073 111.1224 108.51 111.1652 108.3062 107.7248 112.538 109.38 107.887 110.4241 109.6996 106.713 119.5889 116.6862 119.1721 116.3176 114.8619 117.8198 114.8313 118.93 116.7675 116.2389 115.0144 117.8291 116.8918 119.0677 116.0735 111.1155 111.045 110.9453 107.8587 107.8394 107.8906 110.5921 110.4488 112.5097 107.8018 107.7153 107.5938 118.0049 127.7145 114.2805 110.7216 111.2889 111.3071 107.6804 107.7485 107.934 110.0908 109.5855 113.3852 106.8202 108.559 108.1722 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 4 4 5 5 5 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 2 2 2 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 14 14 14 21 21 21 5 5 5 7 7 7 21 21 21 13 13 24 24 13 13 24 24 9 9 10 10 24 24 25 25 26 26 1 1 1 8 8 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 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 4 4 4 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 15 15 15 15 15 3 7 18 8 15 4 16 17 4 16 17 4 16 17 6 19 20 6 19 20 6 19 20 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 7 18 1 7 18 1 7 18 6 22 23 6 22 23 6 22 23 7 14 21 7 14 21 7 14 21 4 22 23 4 22 23 4 22 23 35 36 37 35 36 37 35 36 37 25 26 25 26 27 28 27 28 1 15 1 15 1 15 27 28 27 28 38 39 40 38 39 95.1849 -144.8779 -25.2178 179.8646 -0.1881 -52.6149 -175.7756 67.473 -171.4962 65.3431 -51.4083 69.4427 -53.718 -170.4694 52.9706 -67.6315 176.4435 171.574 50.9718 -64.9531 -69.2332 170.1646 54.2396 -60.6299 59.4248 179.4064 -179.4011 -59.3464 60.6351 60.0002 -179.9451 -59.9636 59.1585 178.4103 -61.3433 -179.7669 -60.515 59.7313 -60.1043 59.1475 179.3939 173.2993 54.5634 -63.7553 -63.3946 177.8695 59.5508 52.154 -66.5819 175.0994 -174.3928 62.4803 -53.2327 -55.2692 -178.396 65.891 63.2023 -59.9245 -175.6375 -54.8675 -178.3418 63.3956 65.9765 -57.4978 -175.7604 -178.0118 58.5139 -59.7487 55.2928 177.8338 -64.826 178.7421 -58.7169 58.6233 -63.0962 59.4449 176.7851 61.2533 -179.0175 -58.5736 -61.4985 58.2306 178.6746 179.9891 -60.2818 60.1622 142.4692 -0.1851 -3.2756 -145.9299 0.9129 -141.7207 145.3325 2.699 30.0079 -149.9463 -38.7402 141.3056 176.346 -3.6083 -147.5785 0.1721 0.0487 147.7993 124.1459 -118.6489 2.3158 -55.9052 61.3 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 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2.505086 0.000000 1.288629 4.583806 3.131125 2.439489 5.310409 4.935923 3.657546 1.499904 2.631273 2.610123 5.565464 4.984083 0.000000 4.949561 3.921113 4.382622 3.891504 2.525954 1.533732 2.523384 7.292739 7.336084 8.034189 5.032612 4.515710 6.172960 0.000000 2.503979 4.590016 3.331931 3.009424 5.645747 5.464345 4.485907 2.524691 3.891882 3.356816 5.459567 4.611717 1.506969 6.872270 0.000000 2.770341 2.190195 1.106353 2.185501 3.499084 3.976732 3.499619 4.258690 5.401362 5.520482 2.787593 2.738812 2.929396 5.439788 2.693423 0.000000 2.684424 2.183289 1.107603 2.173809 2.830782 3.392700 2.809370 4.497065 5.273215 5.862022 2.668128 3.489686 3.391195 4.581861 3.878674 1.766402 0.000000 2.150362 2.837230 2.186166 1.122640 3.351586 2.785601 2.182240 4.166589 4.871175 4.897381 4.272323 2.791660 2.730266 4.197774 2.863625 2.517098 3.098325 0.000000 4.496629 2.179573 2.831726 3.392617 1.106450 2.173683 2.811533 6.755153 7.201366 7.918347 2.662743 3.487063 5.567545 2.735507 6.085119 3.841836 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5.858443 0.000000 3.996164 7.346322 5.797250 5.424929 7.920261 7.682644 6.220580 2.272099 1.094039 2.264409 7.917334 8.153868 3.533851 8.621356 4.626833 5.601983 5.404518 6.041250 7.728151 9.020986 8.164140 6.323769 5.881753 2.548311 0.000000 2.625009 5.751845 4.251174 3.935737 6.176776 5.992376 4.574181 2.236611 1.093477 2.239276 6.354437 6.733531 2.765383 6.889729 4.174512 4.307031 3.729417 4.760838 5.911568 7.281583 6.592945 4.832191 4.116200 3.127785 1.857531 0.000000 2.698886 6.444694 5.083072 3.985537 6.516778 5.728410 4.186503 2.243241 2.240890 1.093697 7.505455 7.165920 2.764704 6.377856 4.113160 5.377607 4.922287 4.530938 6.458006 7.585855 6.147505 3.830328 3.979668 3.128402 3.151305 2.509926 0.000000 4.044237 7.913820 6.447570 5.459744 8.193809 7.470379 5.930943 2.276605 2.266046 1.094153 8.891918 8.521895 3.530518 8.204226 4.566634 6.482424 6.309472 5.853508 8.164220 9.273298 7.795672 5.570904 5.782835 2.546798 2.583590 3.151857 1.856146 0.000000 5.163379 2.206094 2.783458 4.280440 3.511805 4.792372 5.041514 6.923264 7.136830 7.904588 1.106993 2.769275 5.752790 6.049507 5.814852 2.606996 3.012362 4.554100 3.714260 3.817652 5.044486 6.081469 5.208939 7.515677 7.792922 6.403250 7.749540 8.961075 0.000000 5.026998 2.204888 2.772225 4.183197 2.781043 4.190405 4.472023 7.001098 6.924617 7.668954 1.106578 3.497251 5.936143 5.148431 6.417955 3.179839 2.462225 4.797530 2.458146 3.179791 4.800683 5.579367 4.314652 7.790956 7.635285 6.010110 7.351505 8.758726 1.789211 0.000000 5.951028 2.203955 3.504295 4.787077 2.790351 4.284063 5.040725 8.046139 8.243475 8.834051 1.107020 2.766404 6.779538 5.240316 6.932786 3.818670 3.719187 5.043098 3.008077 2.605058 4.555635 6.084856 5.214033 8.759350 9.015349 7.427398 8.474236 9.917992 1.789348 1.789595 0.000000 4.731702 2.202160 2.808874 3.588812 3.526999 4.181111 4.514948 6.498398 7.237228 7.602835 2.763035 1.106874 5.075160 5.630063 4.613697 2.541657 3.773504 3.194125 4.354260 3.773209 3.857992 5.277120 5.197524 6.950823 8.028770 6.777064 7.408895 8.581109 2.552504 3.786262 3.116896 0.000000 5.588615 2.200289 3.527294 4.189313 2.813688 3.598487 4.524760 7.690974 8.335848 8.573463 2.752862 1.106819 6.223013 4.760509 5.970049 3.775167 4.358977 3.871583 3.770910 2.541995 3.207639 5.294034 5.210511 8.287051 9.224195 7.756037 8.173271 9.584986 3.105404 3.777403 2.538219 1.788662 0.000000 4.280584 2.224666 2.854542 2.905726 2.837782 2.888778 3.414937 6.303887 7.140872 7.168032 3.505743 1.104685 4.801300 4.279587 4.475965 3.121112 3.897264 2.275502 3.883068 3.097543 2.253313 3.974109 4.330710 6.870190 8.081646 6.715684 6.764728 8.120610 3.799523 4.384330 3.791426 1.785954 1.784526 0.000000 5.125013 4.268892 4.588105 4.250510 2.818754 2.195678 2.820311 7.372458 7.404138 7.220352 5.171846 5.184853 6.380814 1.107359 7.226341 5.693583 4.498764 4.803083 2.556742 3.157970 3.091806 3.168302 2.596091 8.395252 8.427215 6.639342 6.298411 8.152118 6.185190 5.004015 5.387049 6.192643 5.403453 5.045279 0.000000 5.163080 4.800705 5.051516 4.254964 3.522039 2.202052 2.802360 7.302152 7.642741 7.145278 6.040226 5.264353 6.249115 1.106285 6.892146 6.071583 5.284781 4.452690 3.774612 3.801675 2.513787 2.589661 3.124852 8.236422 8.723909 7.088450 6.175779 7.976180 6.956308 6.143666 6.258254 6.280985 5.510685 4.760599 1.787240 0.000000 5.955985 4.280554 5.051324 4.765878 2.805834 2.202437 3.520991 8.296282 8.593539 8.353418 5.243451 4.716900 7.095705 1.106490 7.613340 6.073860 5.296909 4.952668 3.098598 2.582077 2.513378 3.809132 3.808320 9.228063 9.649739 7.902506 7.467615 9.284567 6.259253 5.396463 5.171522 5.816884 4.636014 4.483142 1.788181 1.789423 0.000000 3.268967 5.909500 4.760656 3.845237 6.684290 6.093859 5.020707 2.784149 4.311074 3.941625 7.048827 5.720398 2.173494 7.352952 1.106668 4.381674 5.382449 3.369678 7.215636 7.553502 5.843856 4.853717 5.631145 2.598354 4.958032 4.772700 4.214541 4.403241 6.876435 7.470944 7.927383 5.477436 6.760314 5.150944 7.823337 7.276491 8.165744 0.000000 3.236165 5.343343 4.118862 3.789778 6.433558 6.256792 5.255484 2.817391 4.048773 4.329625 6.164803 5.267158 2.167328 7.671890 1.107070 3.397094 4.657202 3.535301 6.875394 7.312913 6.145360 5.453819 5.721136 2.619878 4.540028 4.342750 4.769415 4.958114 5.770849 6.555528 7.109316 4.777205 6.335503 5.031877 8.033540 7.844631 8.441586 1.777460 0.000000 2.765308 4.270922 3.324248 2.690429 5.198941 4.842948 4.055911 3.514718 4.788650 4.741550 5.405033 3.955497 2.210589 6.264344 1.101388 2.904154 4.164896 2.022043 5.838848 5.991355 4.541454 4.205013 4.791473 3.715562 5.571140 4.857004 4.781575 5.500205 5.236303 5.956977 6.221425 3.687749 4.998353 3.469346 6.795827 6.396846 6.955271 1.792668 1.788632 0.000000 0.9132191 0.3110908 0.2736194 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= 196 196 196 196 196 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48595 LenC2= 9148 LenP2D= 29827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.33D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -601.931775493510 -602.050741225636 -0.118965732126 -602.312755977122 -0.262014751486 -602.318134040477 -0.005378063354 -602.339635506754 -0.021501466277 -602.340511369776 -0.000875863022 -602.340520242793 -0.000008873017 -602.340522302089 -0.000002059296 -602.340613842947 -0.000091540858 -602.340614274567 -0.000000431621 -602.340614246441 0.000000028127 -602.340614290649 -0.000000044209 -602.340614295374 -0.000000004725 -602.340614295502 -0.000000000128 -602.340614295535 -0.000000000033 -602.340614295537 -0.000000000002 -602.340614296 16 5.995357966781e+02 -3.496068041491e+03 1.244859333459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27081708e-02 -6.29792887e-01 3.73111546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 0.007115252 0.012969942 -0.005123521 0.004386458 -0.005910857 -0.005896684 0.000737618 0.000366208 -0.000863955 -0.007814887 0.004215541 0.001205837 -0.001822429 -0.000314682 0.002080148 0.002844413 0.005996066 0.000527356 0.001459152 -0.004165677 0.005240885 0.006893312 -0.000721810 -0.006955497 0.004853364 0.010284342 -0.008852941 -0.013373134 -0.003237012 0.011271420 -0.000639388 0.000656058 0.001764576 -0.000401159 0.002846983 0.001219699 -0.010711224 -0.003443920 -0.003057502 0.000903035 0.000532714 0.003832297 0.004760149 -0.010848190 0.004528919 0.003940486 -0.000590057 -0.000361634 -0.000224377 0.002955559 -0.000539482 -0.000045914 -0.000033701 -0.004769928 -0.002046720 0.001199566 -0.002665921 0.002824427 -0.001146017 0.001844884 -0.000350058 0.001563567 -0.004377273 -0.001134986 -0.000462362 0.002368921 0.000267732 -0.003097857 -0.001602366 -0.005019356 0.000297496 0.001621161 -0.006286223 -0.003134711 -0.003707785 0.004487591 -0.002249521 0.003777707 0.005931613 0.002506676 0.003645647 -0.005727145 -0.002480950 -0.003813060 -0.003989655 -0.007590661 0.001339331 -0.001466355 0.003307510 -0.007202707 0.007914697 -0.000091449 0.002327350 -0.004072326 -0.007479919 0.000168271 0.007783969 -0.000313732 0.000662662 -0.002184718 0.002665975 0.004954456 -0.001032548 0.000226616 -0.007519209 -0.003386687 0.005395238 0.003805725 0.007662796 -0.000193370 0.002108160 0.001794911 0.001073616 0.006061342 -0.005000974 -0.000123056 -0.001318672 0.000169288 -0.001430159 0.002271382 0.013373134 0.004513065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -602.353899530887 -602.353995055190 -0.000095524302 -602.354189123897 -0.000194068707 -602.354188526106 0.000000597791 -602.354189842415 -0.000001316310 -602.354189853538 -0.000000011123 -602.354189949793 -0.000000096255 -602.354189949952 -0.000000000158 -602.354189949989 -0.000000000037 -602.354189949998 -0.000000000009 -602.354189950 10 5.990266407162e+02 -3.484400152564e+03 1.239376020498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -13.970020 -9.938469 -9.914211 -9.904393 -9.902763 -9.893594 -9.892830 -9.891274 -9.890632 -9.880976 -9.879005 -9.876070 -9.874627 -9.874615 -9.873860 -0.831335 -0.769927 -0.750242 -0.700985 -0.681671 -0.646847 -0.609069 -0.600381 -0.596689 -0.567768 -0.526215 -0.523366 -0.499643 -0.466964 -0.455828 -0.431924 -0.423242 -0.407220 -0.398307 -0.389323 -0.382520 -0.376962 -0.372954 -0.362293 -0.354416 -0.341927 -0.336465 -0.325086 -0.319046 -0.315335 -0.312769 -0.310062 -0.299198 -0.297989 -0.285787 -0.276161 -0.272943 -0.261924 -0.253193 -0.249856 -0.248521 -0.210288 -0.181550 -0.027495 0.071071 0.083333 0.092154 0.098109 0.102305 0.109021 0.110405 0.112402 0.118527 0.121881 0.126474 0.134239 0.139043 0.143969 0.145549 0.147266 0.151000 0.161117 0.167045 0.167374 0.175475 0.181784 0.188769 0.194861 0.197669 0.198454 0.202373 0.207292 0.211532 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22.713041 22.726935 31.588789 22.045733 15.957326 15.958220 15.960524 15.956628 15.955445 15.957745 15.957530 15.959011 15.956566 15.957079 15.956471 15.956301 15.956572 15.956854 1.804312 1.447958 1.388345 1.370849 1.456246 1.477850 1.321366 1.370325 1.396406 1.470336 1.331069 1.451961 1.314058 1.127888 1.313251 1.081287 1.113669 0.973766 1.017362 1.007692 1.236748 1.043699 1.019527 1.079918 1.054505 1.022734 1.069162 1.139063 1.130426 1.077727 1.077601 1.213397 1.187057 1.189749 1.236074 1.221613 1.242426 1.222353 1.292912 1.368571 1.399152 1.529543 1.775363 1.754240 1.103108 1.038468 0.999275 1.098086 1.023985 1.147581 1.164434 1.177107 1.110371 1.102275 1.033735 1.157734 1.088653 1.247747 1.148650 1.002256 1.182325 1.174626 1.144509 0.943022 0.942853 1.301874 1.189465 1.104410 1.238793 1.200089 1.274231 1.201554 1.300789 1.297604 1.323917 1.174583 1.283105 1.444252 1.361008 1.250101 1.388653 1.449101 1.530274 1.397934 1.293117 1.387842 1.591841 1.342559 1.452870 1.224062 1.398371 1.545035 1.484220 1.498338 1.746065 1.585488 1.751117 2.071403 1.504835 1.755758 1.935201 2.052399 2.076291 2.113161 1.960103 2.240974 2.117095 2.062993 2.040684 2.201516 1.836307 2.111642 2.090709 2.012070 2.035256 2.249120 2.027483 2.290915 2.387174 2.891000 1.930943 2.346451 1.961543 1.953728 2.177314 2.023927 1.938588 2.179115 2.441397 2.520465 2.672670 2.891433 2.823246 2.870727 2.966761 2.753366 3.083412 3.167299 2.845453 3.024135 3.013508 2.892990 2.853599 2.688100 2.829370 2.670580 2.661324 2.708838 2.627107 2.674958 2.631515 2.658873 2.684391 2.744944 2.669331 2.666570 2.598382 2.703991 2.789674 2.747275 2.767388 2.671772 2.869277 2.675537 2.729409 2.772867 3.490045 3.005823 3.084013 3.555923 57.425295 57.417173 57.412472 57.409529 57.413263 57.378443 57.389002 57.395880 57.383764 57.399909 57.396572 57.366866 57.388689 57.391607 80.068317 5.990266407162D+02 PT7768S Sun Feb 4 14:03:40 2018 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 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 0.003318 0.407881 -0.521725 -0.137538 -0.490529 -0.012480 -0.486184 -0.249645 -0.483157 -0.504589 -0.779334 -0.775412 0.095421 -0.772885 -0.787862 0.192796 0.222174 0.212236 0.196773 0.196293 0.206554 0.210698 0.208948 0.243160 0.229440 0.246884 0.228238 0.239247 0.213547 0.218824 0.216001 0.213343 0.216939 0.218461 0.215237 0.218945 0.215075 0.236690 0.246202 0.232014 0.00000 -9.89359 -9.89283 -9.89127 -9.89063 -9.88098 -9.87901 -9.87607 -9.87463 -9.87461 -9.87386 -0.83133 -0.76993 -0.75024 -0.70098 -0.68167 -0.64685 -0.60907 -0.60038 -0.59669 -0.56777 -0.52621 -0.52337 -0.49964 -0.46696 -0.45583 -0.43192 -0.42324 -0.40722 -0.39831 -0.38932 -0.38252 -0.37696 -0.37295 -0.36229 -0.35442 -0.34193 -0.33647 -0.32509 -0.31905 -0.31534 -0.31277 -0.31006 -0.29920 -0.29799 -0.28579 -0.27616 -0.27294 -0.26192 -0.25319 -0.24986 -0.24852 -0.21029 -0.18155 -0.02749 0.07107 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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 -13.97002 -9.93847 -9.91421 -9.90439 -9.90276 -9.89359 -9.89283 -9.89127 -9.89063 -9.88098 -9.87901 -9.87607 -9.87463 -9.87461 -9.87386 -0.83133 -0.76993 -0.75024 -0.70098 -0.68167 -0.64685 -0.60907 -0.60038 -0.59669 -0.56777 -0.52621 -0.52337 -0.49964 -0.46696 -0.45583 -0.43192 -0.42324 -0.40722 -0.39831 -0.38932 -0.38252 -0.37696 -0.37295 -0.36229 -0.35442 -0.34193 -0.33647 -0.32509 -0.31905 -0.31534 -0.31277 -0.31006 -0.29920 -0.29799 -0.28579 -0.27616 -0.27294 -0.26192 -0.25319 -0.24986 -0.24852 -0.21029 -0.18155 -0.02749 0.07107 0.08333 0.09215 0.09811 0.10230 0.10902 0.11041 0.11240 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|40 H 1S|2S 1.15973 0.83034 0.87228 0.80619 0.92299 1.00281 0.99747 -0.04371 0.25486 0.28053 1.17439 0.81401 0.72354 0.49181 0.85178 0.85626 0.85047 -0.01507 -0.05369 -0.08580 1.17433 0.81409 0.72320 0.65455 0.86354 0.89589 0.89063 0.09769 0.22439 0.16699 1.17436 0.81401 0.72980 0.59229 0.79920 0.88910 0.90393 0.00835 0.09849 0.16204 1.17433 0.81412 0.72124 0.66715 0.89416 0.86468 0.89031 0.19023 0.08464 0.17186 1.17433 0.81413 0.72185 0.54952 0.85815 0.86233 0.89183 0.02482 -0.00137 0.12064 1.17431 0.81412 0.72395 0.63806 0.86636 0.86855 0.92061 0.10075 0.13290 0.23150 1.17425 0.81417 0.73244 0.58034 0.89649 0.87453 0.87981 0.13212 0.10831 0.10451 1.17426 0.81438 0.73778 0.58567 0.95672 0.88262 0.83030 0.24182 0.16053 0.09464 1.17427 0.81438 0.73802 0.58705 0.94781 0.83810 0.88027 0.23744 0.11120 0.14818 1.17428 0.81422 0.72464 0.71790 0.90761 0.90444 0.88604 0.22325 0.22155 0.18440 1.17427 0.81426 0.72371 0.71123 0.91248 0.90183 0.88643 0.23820 0.22089 0.17552 1.17452 0.81412 0.77495 0.36829 0.90290 0.81253 0.80434 -0.09282 0.12338 0.10818 1.17426 0.81428 0.72407 0.71371 0.90881 0.87609 0.91582 0.22346 0.16032 0.24331 1.17420 0.81428 0.72446 0.71272 0.93659 0.89482 0.89923 0.25333 0.19205 0.19313 0.51486 0.27829 0.51110 0.27746 0.51923 0.28561 0.51250 0.29998 0.51444 0.29331 0.51813 0.27587 0.51476 0.27877 0.51048 0.28876 0.51765 0.25112 0.51414 0.25367 0.50862 0.23120 0.50933 0.23596 0.51416 0.25194 0.51097 0.27868 0.51144 0.27474 0.51082 0.27956 0.51116 0.28009 0.51099 0.27867 0.51391 0.27079 0.51041 0.27941 0.51121 0.27387 0.51124 0.27676 0.50600 0.25584 0.50540 0.25579 0.51165 0.25233 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 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 -0.083479 0.392301 -0.505286 -0.171564 -0.472722 -0.016218 -0.471118 -0.296966 -0.478722 -0.476708 -0.758316 -0.758826 0.209603 -0.754127 -0.794804 0.206849 0.211434 0.195152 0.187520 0.192249 0.206005 0.206470 0.200762 0.231227 0.232184 0.260186 0.254710 0.233895 0.210357 0.213825 0.209619 0.208753 0.210346 0.215303 0.210182 0.214927 0.212004 0.238158 0.238810 0.236027 0.00000 -8.15869672e-02 -5.15800252e-01 4.15103710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2074 -1.3110 1.0551 1.6956 -89.7043 -95.1900 -94.4575 3.1396 -1.9420 -0.6886 3.4130 -2.0727 -1.3403 3.1396 -1.9420 -0.6886 -52.4833 -0.2628 -19.6131 -12.0720 -8.5571 -0.3670 -8.6562 3.1443 -3.5225 -0.4081 -3990.9300 -1262.1139 -617.8608 0.0394 -4.7077 -22.4935 -25.5115 -11.5514 -32.2372 -932.3552 -818.3479 -321.9562 -8.4623 -15.8057 10.3712 0 -602.3541899 4.53E-9 1.398E-5 2.5374871,-1.5410342,-0.9964529,2.3342119,-1.4438077,-0.5119909 C01 [X(C14H25N1)] -0.081587 -0.5158003 0.4151037 @ -0.000063694 0.000019719 0.000004008 -0.000011634 0.000000305 0.000012943 0.000006364 -0.000009282 0.000000247 0.000062234 -0.000015100 0.000011511 0.000007872 0.000012080 -0.000001418 -0.000008781 0.000008885 -0.000011850 -0.000024539 -0.000004302 -0.000012506 0.000013269 0.000034028 0.000011007 0.000010561 -0.000009675 -0.000001388 0.000005972 -0.000036441 0.000010396 0.000000943 0.000008708 0.000009982 0.000005021 -0.000003916 0.000007333 0.000029597 -0.000022643 -0.000012218 -0.000005791 0.000004043 -0.000014273 -0.000001831 -0.000006743 -0.000016800 -0.000002187 -0.000003897 0.000009778 0.000001338 -0.000011215 -0.000001730 -0.000020081 -0.000000215 0.000014593 0.000001644 -0.000004718 0.000001861 -0.000006013 0.000010158 -0.000002337 -0.000002187 0.000011475 0.000003152 -0.000002446 0.000006525 -0.000012412 -0.000003759 0.000004257 -0.000002852 0.000002768 -0.000012991 -0.000006015 0.000013319 -0.000010446 -0.000006561 -0.000015966 -0.000018416 -0.000004347 -0.000017571 -0.000007161 -0.000013622 0.000002713 -0.000012122 -0.000012960 0.000012370 0.000009883 0.000010566 0.000005360 -0.000011808 0.000016011 -0.000010201 0.000002936 0.000006398 0.000011420 0.000020173 0.000014214 -0.000009939 0.000008019 0.000007211 0.000009694 0.000001478 -0.000008015 -0.000003010 0.000001489 0.000000924 -0.000004639 0.000000502 -0.000020228 -0.000021188 0.000009024 -0.000010542 0.000011830 0.000004714 0.000002862 0.000012785 0.000009588 0.000016558 0.000008382 0.000013101 0.000000520 182.15649999999994 AuxInfo=1/0/N:14,15,11,12,9,10,7,5,3,6,13,8,4,2,1/E:(3,4)(5,6)/CRV:11.3,15.2/rA:40N2CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4s6;;s8;s8s9;s2;s2;s1s8;s6;s13;s3;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000239647 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,7,5,3,6,13,8,4,2,1/E:(3,4)(5,6)/CRV:11.3,15.2/rA:40N2CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4s6;;s8;s8s9;s2;s2;s1s8;s6;s13;s3;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-587.inp" -scrdir="/scratch/" chk=000239647-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 000239647 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000064 0.102963 0.027451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.373414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.6433355556 200 460 200 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,11,12,9,10,7,5,3,6,13,8,4,2,1/E:(3,4)(5,6)/CRV:11.3,15.2/rA:40N2CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4s6;;s8;s8s9;s2;s2;s1s8;s6;s13;s3;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.879538 0.000000 2.468525 1.557717 0.000000 1.480027 2.608016 1.552616 0.000000 4.299898 1.558870 2.537013 2.985235 0.000000 3.846860 2.610257 2.992653 2.572896 1.549860 0.000000 2.453152 3.022463 2.541894 1.545826 2.536087 1.547885 0.000000 2.411428 6.090341 4.578343 3.816042 6.690786 6.224900 4.777499 0.000000 2.958135 6.461637 4.920159 4.408297 6.951702 6.629354 5.148607 1.545192 0.000000 2.997108 6.846011 5.376767 4.434379 7.136680 6.485338 4.943499 1.549953 1.522769 0.000000 4.977731 1.550681 2.526103 3.937725 2.534047 3.943109 4.380607 6.999808 7.163391 7.809009 0.000000 4.543358 1.553865 2.562825 3.193142 2.560039 3.190064 3.779455 6.593682 7.269732 7.515483 2.517662 0.000000 1.306159 4.742634 3.306773 2.453327 5.399615 4.952915 3.628202 1.504496 2.635701 2.634229 5.783216 5.127686 0.000000 5.000486 3.965962 4.413905 3.937307 2.551795 1.544232 2.550818 7.298414 7.559467 7.280997 5.076861 4.580479 6.168757 0.000000 2.546779 4.964771 3.756650 3.053877 5.855826 5.459784 4.411884 2.547960 3.921247 3.880916 6.017758 4.892265 1.528744 6.814231 0.000000 2.741569 2.196319 1.109205 2.188375 3.504757 4.001143 3.502351 4.389567 4.846637 5.456306 2.805689 2.754461 3.155939 5.473689 3.300483 0.000000 2.617792 2.190455 1.109660 2.161146 2.827726 3.399551 2.802608 4.599482 4.579985 5.218133 2.682842 3.513518 3.590139 4.595635 4.371792 1.781032 0.000000 2.168239 2.873075 2.178822 1.114038 3.373429 2.826034 2.169612 4.146970 5.050072 4.919135 4.309968 2.869829 2.667135 4.247219 2.703424 2.503293 3.077494 0.000000 4.455578 2.183085 2.819204 3.389355 1.111662 2.169484 2.801326 6.790949 6.801207 7.095453 2.677980 3.506683 5.656264 2.750272 6.345294 3.835759 2.656060 4.053651 0.000000 5.368913 2.191386 3.501380 3.996925 1.109672 2.191337 3.502154 7.757019 8.056631 8.224346 2.804744 2.747142 6.424404 2.785800 6.750315 4.351851 3.840732 4.206275 1.781754 0.000000 4.189349 2.872509 3.377292 2.825947 2.175076 1.111395 2.170675 6.469494 7.105363 6.857897 4.311959 2.864886 5.097651 2.159829 5.309844 4.205947 4.058528 2.622760 3.082267 2.507705 0.000000 2.714131 4.036998 3.501820 2.180136 3.505239 2.195367 1.107706 4.734122 5.229836 4.698610 5.454870 4.561842 3.708206 2.794444 4.477016 4.341626 3.802689 2.493656 3.812179 4.355821 2.508336 0.000000 2.615952 3.409920 2.802690 2.161868 2.814240 2.187302 1.109359 4.817710 4.845486 4.774874 4.500833 4.494931 3.908607 2.783129 4.970564 3.808321 2.605914 3.075148 2.622558 3.827775 3.092224 1.778895 0.000000 3.354499 6.840747 5.352291 4.650602 7.570607 7.123351 5.727191 1.095309 2.259979 2.259950 7.715322 7.181599 2.202013 8.256607 2.625293 4.985011 5.467206 4.799243 7.742432 8.608140 7.260508 5.648898 5.858443 0.000000 3.996164 7.346322 5.797250 5.424929 7.920261 7.682644 6.220580 2.272099 1.094040 2.264409 7.917334 8.153869 3.533851 8.621357 4.626833 5.601983 5.404519 6.041250 7.728151 9.020987 8.164141 6.323770 5.881754 2.548312 0.000000 2.625009 5.751845 4.251175 3.935737 6.176776 5.992376 4.574181 2.236610 1.093477 2.239276 6.354436 6.733532 2.765384 6.889730 4.174512 4.307031 3.729417 4.760839 5.911568 7.281584 6.592946 4.832191 4.116201 3.127786 1.857532 0.000000 2.698886 6.444693 5.083072 3.985537 6.516777 5.728410 4.186503 2.243240 2.240890 1.093698 7.505454 7.165920 2.764703 6.377856 4.113160 5.377606 4.922286 4.530938 6.458005 7.585855 6.147505 3.830327 3.979668 3.128402 3.151306 2.509927 0.000000 4.044238 7.913820 6.447571 5.459744 8.193809 7.470380 5.930944 2.276606 2.266046 1.094154 8.891918 8.521896 3.530518 8.204226 4.566635 6.482424 6.309473 5.853509 8.164220 9.273299 7.795673 5.570904 5.782836 2.546799 2.583590 3.151857 1.856147 0.000000 5.163379 2.206095 2.783458 4.280440 3.511805 4.792372 5.041513 6.923264 7.136830 7.904587 1.106994 2.769275 5.752790 6.049507 5.814852 2.606996 3.012363 4.554100 3.714260 3.817652 5.044487 6.081469 5.208939 7.515676 7.792922 6.403250 7.749539 8.961075 0.000000 5.026998 2.204888 2.772224 4.183197 2.781043 4.190405 4.472023 7.001098 6.924618 7.668953 1.106578 3.497251 5.936143 5.148432 6.417955 3.179838 2.462225 4.797530 2.458146 3.179791 4.800683 5.579368 4.314652 7.790956 7.635285 6.010110 7.351505 8.758727 1.789210 0.000000 5.951029 2.203956 3.504295 4.787077 2.790352 4.284064 5.040725 8.046139 8.243476 8.834051 1.107020 2.766404 6.779539 5.240317 6.932786 3.818670 3.719188 5.043098 3.008077 2.605059 4.555636 6.084857 5.214034 8.759350 9.015350 7.427399 8.474236 9.917993 1.789348 1.789595 0.000000 4.731702 2.202160 2.808873 3.588812 3.526999 4.181111 4.514948 6.498397 7.237228 7.602834 2.763035 1.106874 5.075160 5.630063 4.613697 2.541657 3.773504 3.194125 4.354260 3.773209 3.857992 5.277120 5.197523 6.950822 8.028770 6.777064 7.408894 8.581109 2.552504 3.786262 3.116895 0.000000 5.588615 2.200289 3.527294 4.189313 2.813688 3.598487 4.524760 7.690974 8.335848 8.573463 2.752862 1.106819 6.223014 4.760509 5.970049 3.775167 4.358977 3.871583 3.770909 2.541994 3.207639 5.294034 5.210510 8.287051 9.224195 7.756037 8.173270 9.584986 3.105404 3.777402 2.538219 1.788663 0.000000 4.280585 2.224665 2.854542 2.905726 2.837782 2.888779 3.414937 6.303887 7.140872 7.168032 3.505742 1.104685 4.801301 4.279587 4.475966 3.121113 3.897264 2.275502 3.883067 3.097543 2.253313 3.974110 4.330710 6.870190 8.081647 6.715685 6.764728 8.120611 3.799523 4.384329 3.791426 1.785954 1.784526 0.000000 5.125012 4.268892 4.588104 4.250510 2.818753 2.195677 2.820311 7.372457 7.404138 7.220352 5.171845 5.184852 6.380813 1.107359 7.226341 5.693582 4.498763 4.803083 2.556742 3.157970 3.091806 3.168302 2.596091 8.395252 8.427215 6.639342 6.298410 8.152118 6.185189 5.004015 5.387049 6.192642 5.403452 5.045278 0.000000 5.163080 4.800705 5.051516 4.254964 3.522039 2.202052 2.802360 7.302152 7.642741 7.145278 6.040225 5.264353 6.249115 1.106285 6.892146 6.071582 5.284780 4.452690 3.774611 3.801675 2.513787 2.589662 3.124851 8.236422 8.723909 7.088450 6.175779 7.976180 6.956308 6.143666 6.258254 6.280985 5.510685 4.760599 1.787239 0.000000 5.955984 4.280554 5.051323 4.765878 2.805833 2.202436 3.520991 8.296281 8.593539 8.353418 5.243450 4.716900 7.095705 1.106490 7.613340 6.073859 5.296909 4.952668 3.098598 2.582077 2.513377 3.809132 3.808320 9.228063 9.649739 7.902507 7.467614 9.284567 6.259253 5.396463 5.171522 5.816883 4.636014 4.483142 1.788181 1.789423 0.000000 3.268968 5.909499 4.760656 3.845237 6.684290 6.093859 5.020707 2.784150 4.311075 3.941625 7.048826 5.720398 2.173494 7.352952 1.106668 4.381674 5.382449 3.369677 7.215636 7.553502 5.843856 4.853716 5.631145 2.598355 4.958033 4.772701 4.214541 4.403242 6.876435 7.470944 7.927383 5.477435 6.760314 5.150944 7.823337 7.276491 8.165744 0.000000 3.236165 5.343342 4.118862 3.789778 6.433557 6.256792 5.255484 2.817391 4.048773 4.329624 6.164802 5.267158 2.167328 7.671889 1.107070 3.397094 4.657201 3.535301 6.875394 7.312914 6.145360 5.453819 5.721136 2.619877 4.540028 4.342749 4.769414 4.958114 5.770849 6.555527 7.109317 4.777205 6.335503 5.031877 8.033540 7.844631 8.441585 1.777460 0.000000 2.765308 4.270921 3.324247 2.690429 5.198941 4.842947 4.055910 3.514718 4.788650 4.741549 5.405032 3.955497 2.210589 6.264344 1.101388 2.904154 4.164896 2.022043 5.838848 5.991355 4.541454 4.205012 4.791473 3.715561 5.571140 4.857004 4.781574 5.500206 5.236303 5.956977 6.221425 3.687749 4.998353 3.469346 6.795827 6.396846 6.955271 1.792668 1.788633 0.000000 C14H25N 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,11,12,9,10,7,5,3,6,13,8,4,2,1/E:(3,4)(5,6)/CRV:11.3,15.2/rA:40N2CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4s6;;s8;s8s9;s2;s2;s1s8;s6;s13;s3;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9132191 0.3110908 0.2736194 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= 9870 NPrTT= 48595 LenC2= 9148 LenP2D= 29827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.33D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -601.962934917240 -602.070725041270 -0.107790124030 -602.319420467301 -0.248695426031 -602.315720871913 0.003699595388 -602.352552973676 -0.036832101763 -602.354191544161 -0.001638570485 -602.354209268736 -0.000017724575 -602.354213135178 -0.000003866442 -602.354237232829 -0.000024097651 -602.354237607669 -0.000000374840 -602.354237545964 0.000000061705 -602.354237641587 -0.000000095623 -602.354237651015 -0.000000009428 -602.354237651321 -0.000000000306 -602.354237651337 -0.000000000016 -602.354237651327 0.000000000010 -602.354237651 16 5.990264367397e+02 -3.484400042374e+03 1.239376032427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 939524096 MDV= 737367677 LenX= 737367677 LenY= 737327236 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086774. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.89D+02 8.25D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 2.86D+01 1.37D+00. 120 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 3.36D-02 1.58D-02. 120 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 4.98D-06 1.51D-04. 48 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 3.67D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 1.58D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 531 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.329 -1.540 149.640 -0.813 3.850 134.653 276.391 -9.951 236.866 -6.096 13.448 234.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2718.600S Sun Feb 4 14:15:13 2018 -13.97002 -9.93847 -9.91421 -9.90440 -9.90276 -9.89359 -9.89283 -9.89127 -9.89064 -9.88098 -9.87901 -9.87609 -9.87463 -9.87462 -9.87386 -0.83134 -0.76993 -0.75025 -0.70099 -0.68167 -0.64684 -0.60908 -0.60038 -0.59669 -0.56777 -0.52621 -0.52337 -0.49964 -0.46697 -0.45583 -0.43192 -0.42324 -0.40722 -0.39831 -0.38932 -0.38252 -0.37696 -0.37295 -0.36230 -0.35441 -0.34193 -0.33647 -0.32509 -0.31905 -0.31534 -0.31277 -0.31006 -0.29920 -0.29799 -0.28578 -0.27616 -0.27294 -0.26192 -0.25319 -0.24985 -0.24852 -0.21029 -0.18155 -0.02749 0.07106 0.08332 0.09215 0.09812 0.10232 0.10901 0.11039 0.11241 0.11852 0.12187 0.12646 0.13423 0.13904 0.14397 0.14554 0.14725 0.15099 0.16111 0.16704 0.16736 0.17548 0.18178 0.18877 0.19485 0.19767 0.19846 0.20236 0.20729 0.21153 0.22031 0.22373 0.23172 0.23534 0.24286 0.24686 0.25017 0.25786 0.25951 0.26368 0.27205 0.27975 0.28358 0.28954 0.29495 0.29872 0.30833 0.31418 0.32475 0.33622 0.33817 0.33955 0.35103 0.35538 0.37036 0.37443 0.38006 0.38744 0.38866 0.40757 0.40836 0.42174 0.42726 0.43635 0.44059 0.45041 0.46186 0.46593 0.47582 0.48185 0.49312 0.50076 0.51907 0.53641 0.54618 0.56362 0.57969 0.59727 0.60677 0.62284 0.67109 0.69128 0.73149 0.75253 0.80905 0.82016 0.84474 0.86212 0.89128 0.90121 0.92182 0.92430 0.93360 0.94898 0.96827 0.97776 1.00316 1.02252 1.03507 1.04512 1.05488 1.06821 1.07274 1.09747 1.10283 1.11153 1.12504 1.13358 1.14583 1.15864 1.16355 1.18739 1.19154 1.20981 1.21750 1.22230 1.23927 1.25631 1.27084 1.29162 1.29381 1.33529 1.35288 1.42437 1.46637 1.49717 1.58306 22.42249 22.49043 22.54625 22.58005 22.61511 22.62239 22.63282 22.65658 22.65979 22.66573 22.67419 22.69849 22.71304 22.72693 31.58880 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 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 -0.083484 0.392341 -0.505188 -0.171831 -0.472748 -0.016418 -0.471038 -0.297149 -0.478557 -0.476645 -0.758315 -0.759094 0.209714 -0.754134 -0.794714 0.206801 0.211422 0.195255 0.187546 0.192283 0.206137 0.206461 0.200797 0.231283 0.232154 0.260115 0.254678 0.233877 0.210360 0.213823 0.209625 0.208804 0.210418 0.215384 0.210189 0.214935 0.212011 0.238128 0.238771 0.236002 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 N C C C C C C C C C C C C C C -0.083484 0.392341 -0.086965 0.023423 -0.092920 0.189719 -0.063781 -0.065867 0.013713 0.011910 -0.124507 -0.124487 0.209714 -0.116998 -0.081813 0.00000 8.75560670e-02 -4.73810928e-01 -4.61215791e-01 1.90328946e+02 -1.53954806e+00 1.49639859e+02 -8.13007827e-01 3.84961232e+00 1.34652702e+02 -13.3337 -0.0006 -0.0004 0.0004 9.3079 11.5560 21.5827 43.1781 71.0042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7699 43.0742 70.8253 74.8205 129.2488 133.6316 150.4162 160.0654 209.0907 213.6641 220.1520 229.8686 243.8510 274.3119 299.9728 312.5367 354.8401 381.1943 390.2931 404.3960 430.1522 448.5372 474.4966 484.2438 518.9590 567.0416 619.4381 735.8907 767.8961 796.6270 798.9623 847.6657 853.6583 863.1248 867.0356 886.0786 901.4281 918.2839 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