Gaussian 09 GINC-KIMIK2063 CBGUSER 000203064 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,9,18,15,11,16,17,14,13,19,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:44ONNN2CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s2s16;s15s17;s3s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s2;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26935.inp" -scrdir="/scratch/" chk=000203064.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 11 13 17 40 41 19 42 43 19 44 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 36 14 15 16 19 18 37 17 38 18 39 1.463 1.3836 1.4241 1.0109 1.0118 1.4294 1.0168 1.0106 1.2963 1.0143 1.5347 1.5337 1.1071 1.1071 1.5344 1.1073 1.1074 1.5337 1.1096 1.1071 1.5353 1.1069 1.1069 1.5264 1.1104 1.1077 1.527 1.1077 1.1077 1.1032 1.1027 1.0959 1.0959 1.0958 1.4164 1.3981 1.394 1.4931 1.396 1.0862 1.413 1.0934 1.4071 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 17 40 19 19 42 19 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 1 1 1 9 9 32 10 10 10 34 34 35 1 1 14 13 13 16 13 13 18 14 14 17 2 2 16 15 15 17 3 3 4 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 40 41 41 42 43 43 44 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 19 19 18 37 37 17 38 38 16 18 18 17 39 39 4 14 14 117.8261 114.9947 114.9485 110.9385 116.5064 116.3921 111.0931 119.7049 111.295 109.817 109.7955 110.0019 109.9968 105.788 111.4442 109.9049 109.8984 109.8681 109.8885 105.6763 111.5281 110.2116 109.9747 109.235 110.0968 105.6253 111.4529 110.0046 109.9942 109.7511 109.7569 105.7221 112.0506 109.7955 110.421 109.0549 109.3381 105.9901 111.7153 109.8724 109.8727 109.7076 109.7086 105.7926 103.4138 107.7336 108.9606 112.4189 113.2838 110.5967 111.6364 111.634 111.1599 107.3902 107.3991 107.3902 114.4497 124.2031 121.3083 118.7075 121.8842 119.4011 119.4854 121.0891 119.4247 120.4494 119.0816 120.4436 119.8664 120.0372 119.9184 120.1304 119.5632 120.3015 125.2184 115.393 119.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 40 40 41 41 42 42 43 43 44 44 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 37 37 14 14 38 38 2 2 16 16 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 13 13 17 17 17 17 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 9 32 33 14 15 16 18 16 18 4 14 4 14 3 14 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 16 19 16 19 18 37 18 37 17 38 17 38 3 4 3 4 17 39 17 39 2 18 2 18 15 39 15 39 169.5478 -71.2499 48.776 -161.0091 21.2409 -154.1646 30.6875 -23.4909 161.3612 -163.2031 22.3294 -29.0617 156.4707 5.072 179.348 179.7197 -58.2371 57.6552 -58.2283 63.8149 179.7072 57.689 179.7322 -64.3755 -179.6727 -58.1646 57.8886 58.3825 179.8906 -64.0562 -57.7587 63.7494 179.8026 -179.9254 -57.956 58.1052 58.0102 179.9795 -63.9593 -57.8552 64.1142 -179.8246 177.0143 55.6717 -60.8421 54.9413 -66.4014 177.0848 -60.6171 178.0403 61.5265 179.9806 57.981 -58.0183 57.8648 -64.1347 179.8659 -57.9128 -179.9124 64.0882 -77.712 166.3674 40.0808 44.0559 -71.8647 161.8486 159.5286 43.608 -82.6786 60.1033 -60.11 -179.9969 -177.8024 61.9843 -57.9027 -61.9921 177.7946 57.9076 -177.8123 3.1696 0.0098 -179.0083 177.3799 -2.288 -0.2227 -179.8907 0.1447 -178.0325 179.1877 1.0105 -49.2128 135.9621 131.7757 -43.0494 0.2802 179.4805 179.9537 -0.846 -175.2408 -0.0871 2.9115 178.0651 175.0168 -4.1776 -0.1285 -179.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67635 LenC2= 11079 LenP2D= 34343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.63D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00252 0.00300 0.00310 0.00313 0.00321 0.00387 0.00409 0.00487 0.01229 0.01266 0.01365 0.01465 0.01722 0.01768 0.01828 0.01947 0.02018 0.02060 0.02079 0.02118 0.02139 0.02848 0.03403 0.03408 0.03414 0.03423 0.03457 0.03478 0.03490 0.03650 0.04769 0.04773 0.04785 0.04793 0.04810 0.04857 0.05483 0.05541 0.05577 0.05839 0.08371 0.08407 0.08415 0.08429 0.08437 0.08586 0.11064 0.12254 0.12258 0.12278 0.12281 0.12288 0.12467 0.13630 0.15088 0.15592 0.15999 0.16000 0.16002 0.16003 0.16008 0.16031 0.16054 0.16163 0.16294 0.21863 0.21904 0.21907 0.21911 0.22013 0.22266 0.22608 0.22848 0.23411 0.24501 0.25007 0.25206 0.25420 0.26469 0.28950 0.29005 0.29067 0.29121 0.29439 0.29729 0.30372 0.31637 0.32612 0.32629 0.32843 0.32849 0.32865 0.32882 0.32898 0.32912 0.32917 0.32923 0.32932 0.33024 0.33389 0.33414 0.34141 0.34145 0.34247 0.34337 0.34616 0.35008 0.35497 0.37632 0.38581 0.40200 0.41284 0.42105 0.43665 0.44561 0.45014 0.45419 0.45735 0.45838 0.46087 0.47392 0.49268 0.50903 0.66736 0.81116 RFO step: Lambda=-5.05518594D-08. 1 2 0.00079959 0.00000045 0.00000034 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.78278 2.68860 2.64474 1.91773 1.91829 2.63073 1.93546 1.92243 2.50337 1.96578 2.92017 2.91950 2.09876 2.09839 2.92033 2.09796 2.09787 2.91967 2.09343 2.09775 2.92120 2.09832 2.09836 2.89403 2.09409 2.09660 2.91781 2.09619 2.09623 2.09666 2.09791 2.09102 2.09106 2.08927 2.70376 2.67324 2.67186 2.85452 2.66074 2.06592 2.67819 2.07123 2.68631 2.07270 2.07017 2.11288 2.10152 2.06877 2.08084 2.08847 2.11387 1.96821 1.97563 1.90627 1.90670 1.90896 1.90901 1.85326 1.97818 1.90657 1.90740 1.90688 1.90774 1.85290 1.96877 1.91425 1.90802 1.91133 1.90498 1.85286 1.97753 1.90931 1.90822 1.90547 1.90568 1.85352 1.98894 1.92201 1.91008 1.90065 1.87789 1.85939 1.97228 1.90504 1.90482 1.91203 1.91203 1.85386 1.87793 1.90448 1.90774 1.93935 1.93373 1.90017 1.93703 1.93733 1.94673 1.87769 1.88117 1.88107 2.07081 2.12283 2.08955 2.06158 2.19429 2.02731 2.11390 2.10285 2.06643 2.14137 2.01785 2.12397 2.10459 2.11679 2.06181 2.09817 2.08613 2.09889 2.18993 2.03861 2.05464 3.08573 -1.09152 0.98469 -3.10756 0.03534 3.13707 -0.00540 0.00092 -3.14155 -3.13979 0.00659 0.00394 -3.13287 0.00187 3.13864 -3.13416 -1.00356 1.01671 -1.00283 1.12778 -3.13514 1.01732 -3.13526 -1.11500 3.13518 -1.01255 1.01233 1.00536 3.14081 -1.11750 -1.01758 1.11787 -3.14044 -3.14017 -1.00981 1.01318 1.01258 -3.14024 -1.11725 -1.00805 1.12231 -3.13788 -3.13730 1.00430 -1.03411 1.00879 -1.13279 3.11199 -1.01273 3.12887 1.09047 -3.13702 1.01406 -1.00508 1.01367 -1.11844 -3.13758 -1.00578 -3.13788 1.12617 -1.15803 3.04132 0.92652 0.99519 -1.08865 3.07974 3.00402 0.92018 -1.19461 1.04513 -1.04213 -3.14013 -3.10987 1.08605 -1.01195 -1.08276 3.11315 1.01515 3.13943 -0.00276 -0.00344 3.13756 -3.13962 0.00303 0.00329 -3.13725 0.00082 -3.13914 -3.14024 0.00299 -0.02799 3.11800 3.11301 -0.02418 -0.00040 3.14149 3.14015 -0.00115 -3.14044 0.00200 -0.00058 -3.14133 3.14024 -0.00165 -0.00221 3.13909 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00005 0.00002 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00003 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0.00037 0.00002 0.00017 0.00010 -0.00010 0.00023 0.00003 -0.00013 0.00007 -0.00056 -0.00054 -0.00053 -0.00052 -0.00050 -0.00049 -0.00051 -0.00050 -0.00049 -0.00015 -0.00020 -0.00018 -0.00018 -0.00023 -0.00021 -0.00018 -0.00023 -0.00021 -0.00023 -0.00024 -0.00024 -0.00022 -0.00024 -0.00024 -0.00025 -0.00026 -0.00026 0.00027 0.00015 0.00010 0.00035 0.00023 0.00018 0.00032 0.00020 0.00015 -0.00018 -0.00018 -0.00017 -0.00016 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 0.00014 0.00007 0.00020 0.00019 0.00012 0.00025 0.00024 0.00017 0.00030 -0.00007 -0.00005 -0.00006 -0.00009 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00035 -0.00013 -0.00003 0.00019 0.00027 0.00017 -0.00006 -0.00015 0.00011 0.00003 -0.00009 -0.00017 0.00047 0.00028 0.00069 0.00050 0.00007 -0.00004 0.00016 0.00005 0.00005 -0.00010 0.00014 -0.00001 -0.00014 -0.00003 0.00001 0.00012 -0.00016 0.00009 0.00006 0.00003 0.00002 0.00012 0.00002 0.00004 -0.00011 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00010 0.00012 0.00010 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00000 0.00005 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00010 0.00000 -0.00010 0.00018 -0.00028 0.00009 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00020 0.00007 0.00007 -0.00022 -0.00010 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00007 -0.00002 0.00009 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00008 -0.00004 -0.00010 -0.00005 0.00015 -0.00002 -0.00012 -0.00006 -0.00029 -0.00066 0.00097 0.00116 -0.00001 0.00018 0.00015 0.00025 0.00066 0.00076 0.00002 -0.00008 -0.00086 -0.00085 -0.00085 -0.00082 -0.00082 -0.00082 -0.00083 -0.00082 -0.00082 -0.00080 -0.00080 -0.00080 -0.00081 -0.00082 -0.00081 -0.00083 -0.00084 -0.00084 -0.00048 -0.00050 -0.00050 -0.00046 -0.00048 -0.00048 -0.00049 -0.00050 -0.00050 0.00017 -0.00015 -0.00019 0.00019 -0.00012 -0.00017 0.00019 -0.00013 -0.00017 -0.00024 -0.00025 -0.00021 -0.00022 -0.00023 -0.00020 -0.00022 -0.00023 -0.00020 0.00087 0.00079 0.00102 0.00108 0.00100 0.00123 0.00113 0.00105 0.00128 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00051 -0.00043 -0.00014 -0.00007 0.00047 0.00041 0.00009 0.00003 0.00006 -0.00004 0.00000 -0.00010 -0.00007 0.00003 0.00001 0.00010 0.00005 -0.00004 0.00010 0.00001 0.00025 0.00007 0.00036 0.00017 -0.00031 -0.00022 -0.00012 -0.00003 2.78262 2.68869 2.64480 1.91776 1.91831 2.63085 1.93548 1.92247 2.50326 1.96574 2.92018 2.91949 2.09877 2.09839 2.92032 2.09797 2.09788 2.91966 2.09341 2.09778 2.92119 2.09833 2.09837 2.89407 2.09408 2.09663 2.91778 2.09620 2.09624 2.09669 2.09793 2.09104 2.09109 2.08929 2.70378 2.67328 2.67190 2.85447 2.66074 2.06591 2.67816 2.07123 2.68630 2.07271 2.07022 2.11286 2.10152 2.06879 2.08082 2.08837 2.11399 1.96831 1.97562 1.90627 1.90668 1.90899 1.90900 1.85327 1.97818 1.90655 1.90740 1.90689 1.90773 1.85292 1.96869 1.91425 1.90807 1.91137 1.90500 1.85284 1.97753 1.90930 1.90823 1.90547 1.90569 1.85351 1.98904 1.92201 1.90999 1.90083 1.87760 1.85948 1.97229 1.90503 1.90482 1.91205 1.91205 1.85384 1.87813 1.90455 1.90781 1.93913 1.93363 1.90016 1.93705 1.93735 1.94674 1.87768 1.88115 1.88106 2.07077 2.12283 2.08959 2.06151 2.19428 2.02740 2.11390 2.10281 2.06647 2.14139 2.01781 2.12399 2.10459 2.11675 2.06185 2.09813 2.08621 2.09885 2.18983 2.03856 2.05479 3.08571 -1.09164 0.98463 -3.10785 0.03468 3.13803 -0.00424 0.00091 -3.14136 -3.13964 0.00684 0.00460 -3.13211 0.00189 3.13856 -3.13501 -1.00441 1.01586 -1.00365 1.12696 -3.13596 1.01649 -3.13609 -1.11582 3.13439 -1.01335 1.01153 1.00454 3.13999 -1.11832 -1.01842 1.11703 -3.14128 -3.14065 -1.01031 1.01268 1.01212 -3.14072 -1.11773 -1.00853 1.12181 -3.13838 -3.13714 1.00415 -1.03430 1.00899 -1.13291 3.11182 -1.01254 3.12875 1.09030 -3.13726 1.01381 -1.00529 1.01345 -1.11867 -3.13777 -1.00599 -3.13811 1.12597 -1.15716 3.04211 0.92755 0.99627 -1.08765 3.08098 3.00515 0.92123 -1.19333 1.04502 -1.04225 -3.14024 -3.10999 1.08593 -1.01207 -1.08288 3.11303 1.01503 3.13893 -0.00319 -0.00358 3.13749 -3.13916 0.00344 0.00337 -3.13721 0.00088 -3.13918 -3.14024 0.00289 -0.02806 3.11803 3.11302 -0.02408 -0.00035 3.14145 3.14025 -0.00113 -3.14019 0.00207 -0.00022 -3.14115 3.13993 -0.00187 -0.00233 3.13906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.003534 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.160233e-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 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 11 13 17 40 41 19 42 43 19 44 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 36 14 15 16 19 18 37 17 38 18 39 1.4726 1.4227 1.3995 1.0148 1.0151 1.3921 1.0242 1.0173 1.3247 1.0402 1.5453 1.5449 1.1106 1.1104 1.5454 1.1102 1.1101 1.545 1.1078 1.1101 1.5458 1.1104 1.1104 1.5315 1.1081 1.1095 1.544 1.1093 1.1093 1.1095 1.1102 1.1065 1.1065 1.1056 1.4308 1.4146 1.4139 1.5105 1.408 1.0932 1.4172 1.096 1.4215 1.0968 -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 = -0.0001|-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 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 11 17 17 40 19 19 42 19 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 1 1 1 9 9 32 10 10 10 34 34 35 1 1 14 13 13 16 13 13 18 14 14 17 2 2 16 15 15 17 3 3 4 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 40 41 41 42 43 43 44 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 19 19 18 37 37 17 38 38 16 18 18 17 39 39 4 14 14 118.612 121.059 120.4083 118.5319 119.2234 119.6605 121.116 112.7702 113.195 109.2214 109.2461 109.3756 109.3784 106.1839 113.3412 109.2382 109.2859 109.256 109.3052 106.1635 112.8023 109.6783 109.3213 109.5111 109.1475 106.1612 113.3044 109.3954 109.3328 109.1757 109.1875 106.1987 113.9577 110.1231 109.4397 108.8991 107.5949 106.5354 113.0031 109.1508 109.1384 109.5514 109.5513 106.2183 107.5973 109.1188 109.3057 111.1164 110.7946 108.872 110.9837 111.0008 111.5396 107.5839 107.7828 107.7774 118.6486 121.6292 119.7222 118.1198 125.7237 116.1565 121.1175 120.4846 118.3979 122.6912 115.6141 121.6946 120.5843 121.2829 118.1328 120.2162 119.5263 120.2576 125.4736 116.8037 117.7222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 13 13 13 11 11 40 40 41 41 42 42 43 43 44 44 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 37 37 14 14 38 38 2 2 16 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 13 13 17 17 17 17 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 9 32 33 14 15 16 18 16 18 4 14 4 14 3 14 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 16 19 16 19 18 37 18 37 17 38 17 38 3 4 3 4 17 39 17 39 2 18 2 18 15 39 15 176.7991 -62.5397 56.4183 -178.05 2.0248 179.7406 -0.3096 0.0529 -179.9973 -179.8966 0.3775 0.2259 -179.5 0.1072 179.8308 -179.5741 -57.4995 58.2533 -57.4577 64.6168 -179.6303 58.288 -179.6374 -63.8846 179.6329 -58.0149 58.002 57.6027 179.955 -64.0282 -58.3032 64.0491 -179.934 -179.9186 -57.858 58.0511 58.0167 -179.9227 -64.0135 -57.7568 64.3038 -179.787 -179.7543 57.5421 -59.2499 57.7996 -64.904 178.3041 -58.0252 179.2713 62.4793 -179.7381 58.1014 -57.5868 58.0788 -64.0816 -179.7698 -57.6268 -179.7873 64.5246 -66.3502 174.2546 53.0858 57.0203 -62.375 176.4563 172.1177 52.7225 -68.4462 59.8818 -59.7098 -179.9164 -178.1825 62.2259 -57.9807 -62.0379 178.3705 58.164 179.8763 -0.1579 -0.1971 179.7688 -179.8872 0.1735 0.1883 -179.7509 0.0467 -179.8596 -179.9224 0.1714 -1.6039 178.6482 178.3625 -1.3854 -0.0229 179.9939 179.9176 -0.0656 -179.9341 0.1146 -0.0334 -179.9847 179.9226 -0.0943 -0.1264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 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11.284389 8.996556 12.797584 8.433289 13.678413 6.947896 15.170037 4.862392 4.587564 4.081525 3.370066 2.110461 2.683597 5.850665 11.028112 10.780701 11.191979 10.959022 8.573821 8.888542 13.019932 13.215483 8.758284 9.044683 13.411909 13.596187 6.825209 6.748093 15.554533 15.392343 15.823268 4.778928 3.730529 2.507826 0.000000 6.241397 1.015113 6.327512 4.765092 10.485103 11.144455 9.019770 12.630097 8.600840 13.432192 7.233694 14.911979 4.841023 4.066751 4.553919 2.656881 2.104124 3.376381 4.989726 11.142370 10.640415 11.152909 10.662455 8.407431 9.038970 12.767058 13.178222 8.795030 9.378826 13.035558 13.432648 7.258791 7.184697 15.408227 15.060857 15.520419 5.498042 2.498542 3.723247 1.744825 0.000000 1.821457 6.356795 1.024200 3.312399 4.401714 5.170016 3.367096 6.441934 3.274744 7.450259 3.067027 8.769660 2.575616 2.613136 3.958062 4.010931 5.034384 4.994811 2.092654 5.268014 4.215118 5.646123 4.687801 2.561353 4.068957 6.322954 7.062676 3.034858 4.372946 7.122486 7.782097 3.725361 3.759975 9.269518 8.718764 9.531399 4.462938 4.483956 6.015309 7.143061 6.667081 0.000000 3.565820 7.010044 1.017306 2.671438 5.398953 5.840072 4.690596 6.929138 4.879920 7.721219 4.841835 8.954786 3.992101 3.409153 5.403910 4.564434 5.857191 6.192422 2.091548 6.399626 5.028802 6.441771 5.090457 3.716660 5.429152 6.652664 7.735482 4.485181 5.973181 7.169129 8.179255 5.475286 5.492334 9.623233 8.774664 9.612667 6.076425 4.617620 7.274691 7.921926 7.070209 1.777856 0.000000 4.887310 5.989716 2.541228 1.040246 7.615885 7.957058 6.704106 9.118819 6.816678 9.752109 6.348073 11.028513 4.585331 3.343372 5.797720 3.791085 5.206138 6.059041 1.975781 8.612158 7.358327 8.406551 7.125900 5.691332 7.240400 8.913301 9.966095 6.544088 7.914490 9.085659 10.115207 6.862674 6.830134 11.766237 10.887884 11.574619 6.746976 3.279995 7.134858 6.994429 5.726199 3.553895 2.376133 0.000000 0.7489232 0.1078194 0.0989649 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67635 LenC2= 10854 LenP2D= 33571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -824.495143719033 -824.596737251248 -0.101593532215 -824.850619841189 -0.253882589941 -823.725580648130 1.125039193058 -824.797569692505 -1.071989044375 -824.949350571178 -0.151780878673 -824.950508363615 -0.001157792437 -824.950767937570 -0.000259573954 -824.950838305407 -0.000070367837 -824.950911542004 -0.000073236597 -824.950913873217 -0.000002331213 -824.950912864034 0.000001009184 -824.950914561468 -0.000001697434 -824.950914648389 -0.000000086921 -824.950914650553 -0.000000002164 -824.950914650687 -0.000000000134 -824.950914650732 -0.000000000045 -824.950914651 17 8.213253934184e+02 -4.675393242866e+03 1.651515370311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70936703e-01 -9.59816229e-01 1.01266636e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 7 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 1 1 0.011720886 -0.002433051 0.003322599 0.006035456 0.000387942 0.011327331 -0.004135497 -0.006613804 -0.012049414 -0.014596532 -0.005865764 -0.024980745 -0.002280199 0.000411142 -0.005872556 0.001762663 -0.000687716 0.005539574 -0.001771664 0.002117416 0.002829173 -0.000645839 0.001201045 -0.006094063 0.000915462 -0.008924507 0.000410126 0.000987206 0.000295766 0.000187583 0.000910606 0.006644591 0.011483011 0.004654158 0.002455844 -0.003525058 -0.003800679 0.010160641 0.000914892 -0.000053312 0.001833825 0.001348356 0.001502714 -0.004497240 0.001435509 -0.006428769 0.001557246 -0.004560067 -0.012162837 0.004501082 -0.012626344 -0.003836771 -0.001922997 -0.001424733 0.008979218 0.003069876 0.025935421 0.000792899 -0.002014786 -0.000161750 -0.000752653 0.001983828 0.000644973 0.000610247 -0.001818692 -0.000279737 -0.000592241 0.001617916 0.000580894 0.000673456 -0.000104372 0.001549973 0.000941794 -0.002262047 -0.000075699 -0.000665771 0.002105663 0.000656510 0.000755984 -0.002105806 -0.000325949 -0.002017541 -0.001608315 -0.001474562 0.001521152 -0.001221249 -0.001176466 -0.001101636 0.000738906 0.000502226 -0.000366819 -0.001427698 0.000034871 0.000256706 -0.006175369 0.001149575 0.001389465 -0.003977453 -0.002037751 0.002465472 -0.005974545 0.002404121 -0.001149485 0.004598534 0.005025542 0.004677011 0.002706380 -0.004477605 0.001631449 -0.004591677 0.001343358 0.001277606 0.001354272 -0.000322574 -0.003846311 -0.003643913 -0.001503125 -0.007120523 -0.010553663 -0.002132452 -0.000639683 0.010977475 -0.004455914 -0.004614253 -0.007124266 0.001821769 0.007089067 0.012569233 -0.000311017 0.011028333 0.012260307 0.009420190 0.025935421 0.005786058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.971024586229 -824.971096765422 -0.000072179193 -824.971096402471 0.000000362951 -824.971097019793 -0.000000617322 -824.971097090326 -0.000000070533 -824.971097109384 -0.000000019058 -824.971097110209 -0.000000000825 -824.971097110394 -0.000000000185 -824.971097110361 0.000000000033 -824.971097110 9 8.206578331427e+02 -4.625645238962e+03 1.627089078737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789316 -13.994083 -13.986705 -13.940790 -9.960051 -9.956297 -9.952174 -9.936503 -9.906430 -9.903472 -9.898411 -9.895353 -9.892492 -9.890418 -9.887437 -9.887197 -9.885902 -9.881314 -9.878844 -0.960709 -0.843703 -0.826570 -0.757033 -0.747807 -0.733080 -0.713441 -0.683100 -0.672743 -0.648684 -0.628122 -0.585030 -0.572451 -0.548035 -0.525748 -0.516630 -0.515594 -0.509849 -0.477800 -0.472017 -0.462695 -0.447142 -0.428636 -0.426637 -0.421249 -0.400368 -0.395180 -0.384674 -0.375972 -0.367665 -0.366009 -0.355692 -0.353007 -0.343831 -0.342559 -0.326185 -0.323719 -0.319067 -0.310238 -0.306122 -0.297040 -0.295993 -0.285678 -0.280838 -0.279505 -0.275912 -0.272741 -0.262044 -0.231520 -0.212689 -0.186021 -0.173928 -0.152793 -0.045567 -0.002536 0.046283 0.047626 0.069978 0.076597 0.077443 0.082198 0.089791 0.096756 0.107631 0.112166 0.120401 0.125790 0.128578 0.135504 0.138404 0.140770 0.143049 0.151138 0.157144 0.161174 0.164680 0.168306 0.175037 0.175516 0.179881 0.186430 0.191770 0.195882 0.197570 0.203626 0.211194 0.216866 0.220701 0.227401 0.233268 0.236841 0.242678 0.243868 0.254461 0.261743 0.265074 0.278845 0.279368 0.283498 0.297055 0.299633 0.302875 0.304386 0.311036 0.311855 0.320620 0.321108 0.327477 0.338446 0.345190 0.351477 0.352507 0.363742 0.371098 0.375151 0.378614 0.393114 0.393585 0.400968 0.402406 0.409544 0.422796 0.424036 0.427211 0.433980 0.443429 0.446487 0.455526 0.460143 0.463135 0.469827 0.479348 0.493089 0.497560 0.504613 0.515157 0.522906 0.526680 0.542101 0.545569 0.551778 0.564665 0.576272 0.626806 0.629991 0.644508 0.657329 0.661590 0.684912 0.713876 0.732016 0.742669 0.766272 0.812300 0.817118 0.830582 0.842945 0.866317 0.882129 0.893120 0.918867 0.927847 0.942008 0.951982 0.961191 0.976796 0.978925 0.985071 0.998117 1.006617 1.012358 1.024535 1.039169 1.060917 1.063887 1.084561 1.090550 1.100774 1.103501 1.124175 1.141455 1.143831 1.149329 1.159423 1.162432 1.176959 1.186076 1.204517 1.218140 1.243951 1.267464 1.303481 1.320850 1.339773 1.355793 1.364406 1.416192 1.429294 1.479141 1.527236 1.532755 1.826415 22.287214 22.481569 22.534954 22.543490 22.578580 22.597876 22.615508 22.626343 22.644987 22.668487 22.681874 22.687877 22.705430 22.724936 22.801323 31.485459 31.507105 31.578956 41.571630 29.116434 22.047290 22.045800 22.048052 15.958137 15.958943 15.956320 15.957117 15.954148 15.956970 15.954522 15.954822 15.958048 15.958141 15.958941 15.958163 15.958265 15.953073 15.957725 2.513751 1.861060 1.843579 1.687776 1.910991 1.397433 1.401647 1.471505 1.591977 1.683611 1.559446 1.500925 1.521609 1.508801 1.513724 1.297146 1.444193 1.251544 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1.770920 1.915605 2.186876 2.105514 2.502484 2.189084 2.471332 2.446138 1.739616 1.792468 2.127503 1.730241 2.205610 1.891534 2.043801 2.985246 2.414987 2.748171 2.069082 2.582252 2.287149 2.124008 1.964848 2.248102 2.734319 2.714486 2.777172 3.050613 2.798462 2.845748 2.893689 3.040410 3.013399 2.979353 3.065728 3.049863 2.991231 3.025998 2.524402 3.004939 3.061170 3.052478 2.894902 2.980964 2.682555 2.726487 2.574278 2.620858 2.605032 2.675869 2.710044 2.876953 2.829272 2.685391 2.573749 2.584038 2.723637 2.647206 2.660733 2.784145 2.694478 2.943914 2.754433 2.933423 2.901676 2.940927 3.377930 3.116572 3.190126 3.209275 3.023573 3.495217 5.382129 57.413053 57.414391 57.409617 57.411155 57.411677 57.405135 57.405624 57.399608 57.393948 57.380515 57.376852 57.372408 57.398459 57.396556 57.383180 80.072179 80.071060 80.068353 105.841595 8.206578331427D+02 PT5087.400S Tue Nov 7 00:11:22 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13227 0.85946 0.93245 0.91784 1.06144 1.09464 1.28751 0.29279 0.31719 0.45945 1.15901 0.83144 0.80838 0.75548 0.98111 0.97825 1.19878 0.24543 0.22283 0.53147 1.15910 0.83129 0.81942 0.74075 0.98332 1.00690 1.15457 0.24049 0.23678 0.50518 1.15979 0.83042 0.88126 0.79332 1.07136 0.89381 0.95679 0.37580 0.06563 0.38121 1.17431 0.81422 0.72353 0.61909 0.86252 0.90708 0.88210 0.06170 0.17768 0.14505 1.17431 0.81422 0.72366 0.61946 0.86442 0.90759 0.87977 0.06144 0.18457 0.14383 1.17430 0.81423 0.72365 0.61774 0.86385 0.91518 0.87688 0.06444 0.19219 0.12652 1.17432 0.81424 0.72495 0.61147 0.86260 0.90644 0.88023 0.05961 0.17950 0.13905 1.17428 0.81416 0.72242 0.64044 0.85439 0.91543 0.89514 0.05541 0.19471 0.16238 1.17431 0.81428 0.72448 0.60714 0.85784 0.90872 0.88239 0.05212 0.18414 0.15089 1.17443 0.81411 0.74487 0.62943 0.88830 0.73393 0.95438 0.10589 0.07298 0.16987 1.17426 0.81436 0.72496 0.68432 0.87318 0.91547 0.91005 0.14975 0.23125 0.21839 1.17439 0.81392 0.76416 0.32534 0.75333 0.95124 0.83753 0.01060 -0.10307 0.17687 1.17432 0.81390 0.75016 0.48209 0.90737 0.88354 0.82111 -0.07319 -0.11797 0.18894 1.17431 0.81414 0.74748 0.51561 0.90429 0.92169 0.81627 0.04235 0.13267 0.25385 1.17429 0.81400 0.74407 0.59932 0.89299 0.94505 0.79901 0.23578 0.12284 0.24048 1.17440 0.81409 0.76514 0.30546 0.82488 0.94958 0.79537 -0.03194 -0.31489 0.15873 1.17431 0.81411 0.74220 0.55840 0.90120 0.90944 0.82084 0.19399 0.08762 0.25734 1.17452 0.81402 0.78182 0.26783 0.82370 0.91821 0.77086 0.13788 0.04824 0.19505 0.51364 0.29942 0.51363 0.29478 0.51350 0.29616 0.51339 0.29481 0.51287 0.27474 0.51340 0.29452 0.51354 0.29874 0.51350 0.29924 0.51134 0.27382 0.51087 0.29230 0.51411 0.29013 0.51413 0.29045 0.51509 0.26846 0.51369 0.28266 0.51095 0.27954 0.51093 0.27942 0.51135 0.27259 0.51869 0.23812 0.50445 0.20064 0.51558 0.26893 0.49701 0.20354 0.49497 0.19495 0.47417 0.14475 0.49741 0.20744 0.50717 0.28746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N 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 H H -0.355038 -0.712182 -0.677784 -0.409393 -0.367284 -0.373260 -0.368973 -0.352403 -0.428755 -0.356303 -0.288166 -0.695999 0.295680 0.169740 -0.322647 -0.567834 0.559184 -0.459465 0.067868 0.186941 0.191590 0.190339 0.191793 0.212393 0.192076 0.187723 0.187269 0.214839 0.196825 0.195762 0.195414 0.216454 0.203649 0.209512 0.209644 0.216068 0.243186 0.294907 0.215489 0.299453 0.310085 0.381080 0.295149 0.205375 0.00000 6.01534377e-01 -1.20117294e+00 2.10675986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5289 -3.0531 0.5355 3.4563 -103.4277 -109.6642 -119.5162 12.5120 7.9120 2.0775 7.4416 1.2052 -8.6468 12.5120 7.9120 2.0775 -232.9937 -31.9287 -1.0408 -0.0549 -59.3894 -71.9103 -11.7582 -11.3440 10.5311 -2.7775 -11411.2896 -1461.3278 -543.7890 217.1140 258.1700 195.2334 123.3808 -223.9619 83.3617 -2372.9046 -2173.1307 -355.4644 46.6860 -58.3300 31.1979 0 -824.9710971 6.41E-9 1.864E-5 5.532677,0.8960065,-6.4286835,9.3023937,5.882408,1.5445947 C01 [X(C15H25N3O1)] 0.6015344 -1.2011729 0.210676 @ 0.000033232 -0.000035634 0.000001411 -0.000004087 0.000005849 -0.000020750 0.000040552 -0.000027154 0.000004190 0.000057540 -0.000046756 0.000020497 -0.000006745 -0.000005579 0.000004651 0.000007386 0.000001362 -0.000000225 0.000002795 0.000005815 0.000011805 -0.000006299 -0.000000880 -0.000005468 0.000010119 0.000017602 0.000019739 0.000011520 -0.000002513 0.000001445 -0.000025152 0.000068895 -0.000011984 -0.000016868 -0.000004008 -0.000008959 -0.000014463 0.000009753 0.000011594 0.000025234 0.000008034 0.000014850 -0.000030744 -0.000009022 -0.000014441 -0.000014989 -0.000015529 -0.000010976 0.000029987 0.000001245 0.000029384 0.000005901 -0.000005349 -0.000002094 -0.000112370 0.000054783 -0.000054336 -0.000000442 -0.000002895 0.000001028 0.000002081 0.000004702 0.000000487 0.000001017 -0.000005974 -0.000001977 -0.000003361 0.000001460 -0.000001470 0.000004493 -0.000001311 0.000000527 -0.000005155 -0.000001943 -0.000007747 0.000000224 0.000003582 0.000001123 0.000000891 -0.000004886 0.000002335 0.000008822 0.000001853 -0.000005366 -0.000008413 -0.000014692 -0.000014091 -0.000003746 -0.000000116 -0.000003495 -0.000001287 -0.000004799 -0.000003863 0.000009269 -0.000003749 0.000017143 0.000001475 -0.000012016 -0.000000570 0.000004453 -0.000009677 0.000002319 0.000001651 0.000004053 0.000004352 0.000003615 -0.000000774 -0.000008548 0.000002721 0.000000676 0.000005919 -0.000000430 -0.000002703 0.000004620 -0.000006350 0.000001959 0.000002579 -0.000011776 -0.000014615 0.000009818 -0.000003265 0.000011697 -0.000003255 0.000004105 -0.000015261 -0.000000277 0.000005277 0.000029280 0.000008038 0.000001584 0.000015232 0.000000037 238.1799999999999 AuxInfo=1/0/N:12,10,8,6,5,7,9,18,15,11,16,17,14,13,19,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:44ONNN2CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s2s16;s15s17;s3s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s2;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000203064 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,9,18,15,11,16,17,14,13,19,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:44ONNN2CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s2s16;s15s17;s3s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s2;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27780.inp" -scrdir="/scratch/" chk=000203064-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000042 0.087049 0.026048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.582933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.9272576649 240 556 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:12,10,8,6,5,7,9,18,15,11,16,17,14,13,19,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:44ONNN2CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s2s16;s15s17;s3s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s2;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.676541 0.000000 2.647388 6.170465 0.000000 4.311434 4.971778 2.415235 0.000000 4.421405 9.953519 5.233680 7.552063 0.000000 5.435895 10.681811 5.828550 8.001393 1.545287 0.000000 3.025682 8.454728 4.274800 6.470793 1.544935 2.579791 0.000000 6.829907 12.182573 7.059489 9.271125 2.582326 1.545374 3.963672 0.000000 2.424350 7.956645 4.296495 6.458754 2.573727 3.958204 1.545024 5.156012 0.000000 7.956624 13.041902 7.941417 9.979110 3.965558 2.582233 5.162016 1.545829 6.503592 0.000000 1.472586 6.527351 4.013631 5.782045 3.952471 5.159143 2.579546 6.501244 1.531457 7.741306 0.000000 9.327684 14.526217 9.250879 11.321849 5.158965 3.961004 6.504325 2.576643 7.732621 1.544039 9.063775 0.000000 1.422747 4.253991 2.974992 3.771254 5.782246 6.687908 4.326469 8.133469 3.765643 9.170830 2.489843 10.589131 0.000000 2.454221 3.755550 2.473112 2.428658 6.575433 7.311079 5.209258 8.734003 4.869501 9.651363 3.796088 11.072679 1.430767 0.000000 2.477154 3.739397 4.386608 4.885504 6.607205 7.567045 5.100395 9.032941 4.377478 10.092543 2.871482 11.522664 1.414619 2.460733 0.000000 3.735262 2.446558 3.732746 2.751913 7.933689 8.628737 6.522392 10.079294 6.152508 10.943095 4.929435 12.390073 2.439888 1.413884 2.798580 0.000000 4.277171 1.399534 4.952639 4.166200 8.572608 9.343927 7.080074 10.834666 6.567321 11.741385 5.158007 13.211545 2.854532 2.484388 2.453128 1.417235 0.000000 3.766134 2.458781 5.200295 5.049666 7.964571 8.848517 6.443871 10.339464 5.783372 11.332419 4.279121 12.791091 2.458112 2.851879 1.408005 2.434994 1.421536 0.000000 2.994943 4.923998 1.392123 1.324724 6.390396 6.972913 5.242208 8.290247 5.147266 9.119146 4.467091 10.484028 2.617758 1.510549 3.887290 2.482701 3.819778 4.358273 0.000000 5.008050 10.537938 6.167009 8.490023 1.110617 2.179773 2.181463 2.806918 2.799684 4.251016 4.233109 5.271408 6.367251 7.314306 7.020395 8.645685 9.156481 8.405305 7.278309 0.000000 4.534742 10.159403 4.997403 7.391833 1.110419 2.179946 2.181352 2.813726 2.805167 4.254811 4.239327 5.280216 5.937635 6.620740 6.887682 8.022700 8.768149 8.246518 6.269822 1.775941 0.000000 5.664055 10.650870 6.318188 8.361510 2.179675 1.110194 2.804284 2.179983 4.242894 2.811337 5.275502 4.248919 6.814544 7.507933 7.550177 8.748340 9.349630 8.788576 7.325440 2.537627 3.095279 0.000000 5.258970 10.287343 5.191849 7.253844 2.180258 1.110145 2.810923 2.180585 4.251380 2.810058 5.287646 4.251115 6.424672 6.844347 7.436467 8.143884 8.980289 8.646915 6.334432 3.095621 2.533594 1.775146 0.000000 2.683578 7.940077 3.352445 5.515880 2.183270 2.814187 1.107794 4.259371 2.181192 5.287472 2.815541 6.693569 3.896024 4.522154 4.892182 5.856872 6.582074 6.152134 4.351935 3.098267 2.541010 3.130047 2.589621 0.000000 3.427735 8.424164 4.930043 6.920061 2.180361 2.809391 1.110083 4.249715 2.178186 5.279025 2.812463 6.681043 4.528873 5.491432 5.083558 6.688978 7.096325 6.369469 5.711831 2.536789 3.096895 2.576164 3.136954 1.773152 0.000000 6.909753 12.358692 6.893811 9.149408 2.812717 2.181929 4.256300 1.110383 5.278690 2.179481 6.683920 2.804188 8.251130 8.775535 9.245991 10.157078 10.997157 10.564520 8.205563 3.129125 2.587303 3.096843 2.539022 4.459154 4.788589 0.000000 7.222701 12.661776 7.777124 10.049442 2.813249 2.181134 4.251830 1.110403 5.272656 2.179650 6.674499 2.800830 8.557696 9.301653 9.337127 10.646928 11.299808 10.679979 8.992023 2.580380 3.141445 2.535415 3.096694 4.792664 4.440566 1.775913 0.000000 2.631027 8.216418 4.021651 6.285218 2.809996 4.256964 2.189327 5.284644 1.108147 6.694778 2.161650 7.823590 4.004725 4.939456 4.789682 6.274417 6.824414 6.165964 5.010531 3.123394 2.584653 4.787135 4.457810 2.554240 3.100046 5.171750 5.459622 0.000000 3.372713 8.663405 5.396548 7.531862 2.813268 4.251026 2.181520 5.281264 1.109476 6.687490 2.145584 7.816848 4.604809 5.821922 4.965701 7.037644 7.300672 6.362284 6.213136 2.581660 3.146629 4.435819 4.789676 3.096242 2.524164 5.467740 5.161841 1.777289 0.000000 7.835824 12.721330 7.485123 9.389645 4.251389 2.810092 5.280442 2.178321 6.684385 1.109255 7.826556 2.181936 8.980198 9.302359 9.994924 10.564944 11.454365 11.175950 8.639879 4.783675 4.442873 3.135728 2.581142 5.170750 5.460848 2.531871 3.093508 6.821543 7.040454 0.000000 8.108709 13.010271 8.300972 10.263166 4.249364 2.805878 5.273075 2.178177 6.676661 1.109278 7.814758 2.181951 9.257760 9.794945 10.074457 11.031148 11.739729 11.279996 9.384774 4.443070 4.785205 2.577918 3.126416 5.456365 5.154074 3.093288 2.534907 7.039832 6.803470 1.774340 0.000000 2.114184 6.494274 4.624084 6.239926 4.759858 6.087523 3.538204 7.340500 2.191040 8.657557 1.109506 9.916340 2.790734 4.137250 2.838717 5.127152 5.179054 4.175858 4.956542 4.887150 4.932228 6.241181 6.282652 3.853641 3.801668 7.457299 7.423013 2.531537 2.449696 8.794462 8.762127 0.000000 2.117059 6.420063 4.633497 6.196669 4.247615 5.269618 2.797858 6.681503 2.187467 7.812666 1.110164 9.191530 2.750491 4.092666 2.783464 5.067315 5.109888 4.109198 4.928229 4.455679 4.780050 5.150316 5.441429 3.095481 2.574521 7.036278 6.813245 3.093109 2.549724 7.929534 7.728144 1.805627 0.000000 9.654708 14.960574 9.841654 11.996180 5.317849 4.283182 6.720137 2.844387 7.850345 2.198200 9.226180 1.106519 10.952299 11.557749 11.796542 12.886906 13.626835 13.100438 11.078186 5.195831 5.503627 4.469610 4.814837 7.078669 6.836853 3.168848 2.615460 7.984154 7.777165 3.108351 2.547621 10.016543 9.322474 0.000000 9.424351 14.708064 9.158952 11.252838 5.318201 4.285286 6.725017 2.843318 7.855656 2.198435 9.235174 1.106542 10.716523 11.140176 11.727562 12.487219 13.379783 13.009823 10.450136 5.490208 5.205163 4.814820 4.477527 6.858843 7.071808 2.617874 3.161426 7.789588 7.985126 2.549108 3.108575 10.043755 9.490312 1.785669 0.000000 10.140132 15.169310 9.946474 11.903853 6.098750 4.780550 7.358599 3.540043 8.663246 2.204513 9.936069 1.105592 11.348676 11.766515 12.290360 13.046418 13.887228 13.517165 11.137845 6.262100 6.268649 4.937824 4.938404 7.470643 7.459539 3.819834 3.818185 8.794282 8.786056 2.529451 2.530614 10.832737 10.006031 1.787168 1.787125 0.000000 2.728664 4.610225 5.072566 5.881040 6.375657 7.423586 4.901240 8.855083 4.035802 9.976902 2.517349 11.375474 2.182984 3.456518 1.093236 3.891658 3.432742 2.154479 4.792412 6.623360 6.736297 7.343230 7.453955 4.934178 4.785820 9.123234 9.032607 4.579340 4.401104 9.999420 9.912377 2.296526 2.255271 11.548973 11.623421 12.179009 0.000000 4.582676 2.718845 3.963960 2.282628 8.606821 9.202631 7.263415 10.618887 6.999739 11.402378 5.879748 12.834754 3.409931 2.130791 3.893630 1.096048 2.200482 3.445705 2.579915 9.396513 8.632042 9.366986 8.610636 6.489427 7.479733 10.647351 11.266778 7.040317 7.942823 10.930133 11.528662 6.121044 6.061771 13.405201 12.890496 13.444316 4.986850 0.000000 4.644703 2.712366 6.275947 6.116502 8.679927 9.591265 7.157722 11.080830 6.431562 12.087020 4.901150 13.544417 3.445216 3.948621 2.169719 3.436615 2.189772 1.096829 5.454974 9.019543 9.024398 9.455519 9.470009 6.981983 6.982237 11.358642 11.345752 6.886995 6.866810 11.991459 11.974194 4.665420 4.598970 13.794479 13.808982 14.276114 2.468492 4.369464 0.000000 6.271113 1.014817 7.044968 5.971095 10.519817 11.284389 8.996556 12.797584 8.433288 13.678413 6.947896 15.170036 4.862392 4.587564 4.081525 3.370066 2.110460 2.683597 5.850665 11.028112 10.780701 11.191978 10.959022 8.573820 8.888542 13.019932 13.215482 8.758283 9.044683 13.411908 13.596187 6.825209 6.748092 15.554533 15.392343 15.823267 4.778927 3.730529 2.507825 0.000000 6.241397 1.015114 6.327512 4.765093 10.485104 11.144456 9.019770 12.630098 8.600840 13.432192 7.233694 14.911979 4.841023 4.066751 4.553919 2.656882 2.104124 3.376381 4.989726 11.142371 10.640416 11.152910 10.662456 8.407431 9.038970 12.767058 13.178222 8.795031 9.378827 13.035559 13.432649 7.258791 7.184697 15.408228 15.060858 15.520419 5.498043 2.498542 3.723247 1.744825 0.000000 1.821457 6.356795 1.024200 3.312398 4.401714 5.170017 3.367096 6.441934 3.274744 7.450259 3.067027 8.769660 2.575616 2.613136 3.958062 4.010931 5.034385 4.994810 2.092654 5.268014 4.215118 5.646123 4.687801 2.561353 4.068957 6.322954 7.062676 3.034859 4.372947 7.122486 7.782097 3.725362 3.759976 9.269518 8.718764 9.531399 4.462938 4.483956 6.015310 7.143061 6.667081 0.000000 3.565820 7.010044 1.017306 2.671438 5.398953 5.840073 4.690596 6.929139 4.879920 7.721219 4.841836 8.954786 3.992102 3.409153 5.403910 4.564435 5.857192 6.192422 2.091549 6.399626 5.028802 6.441771 5.090457 3.716660 5.429152 6.652664 7.735482 4.485182 5.973181 7.169129 8.179255 5.475287 5.492335 9.623234 8.774664 9.612667 6.076425 4.617620 7.274692 7.921927 7.070210 1.777857 0.000000 4.887310 5.989716 2.541227 1.040245 7.615885 7.957058 6.704106 9.118819 6.816677 9.752109 6.348073 11.028512 4.585331 3.343372 5.797720 3.791085 5.206138 6.059040 1.975780 8.612157 7.358327 8.406551 7.125900 5.691332 7.240400 8.913301 9.966094 6.544088 7.914490 9.085659 10.115206 6.862674 6.830134 11.766238 10.887885 11.574619 6.746976 3.279994 7.134858 6.994429 5.726199 3.553895 2.376133 0.000000 C15H25N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:12,10,8,6,5,7,9,18,15,11,16,17,14,13,19,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:44ONNN2CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s2s16;s15s17;s3s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s2;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7489233 0.1078194 0.0989649 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= 13530 NPrTT= 67635 LenC2= 10854 LenP2D= 33571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -824.532210959736 -824.611072277873 -0.078861318137 -824.839184477593 -0.228112199720 -823.797358546212 1.041825931381 -824.841807068651 -1.044448522439 -824.970050780589 -0.128243711938 -824.970299856202 -0.000249075613 -824.971000060002 -0.000700203800 -824.971075038477 -0.000074978475 -824.971096048753 -0.000021010275 -824.971097002100 -0.000000953347 -824.971096939961 0.000000062138 -824.971097784005 -0.000000844043 -824.971097948961 -0.000000164956 -824.971097953921 -0.000000004960 -824.971097954008 -0.000000000087 -824.971097954065 -0.000000000057 -824.971097954 17 8.206577983892e+02 -4.625645124589e+03 1.627088970581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.00D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.59D+02 2.52D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.27D-01 5.64D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.90D-04 2.17D-03. 66 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.29D-08 9.95D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.11D-13 7.51D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 7.40D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 600 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.853 -0.251 202.477 28.164 -5.168 127.554 396.165 24.961 392.490 67.102 -13.989 212.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3839.400S Tue Nov 7 00:27:31 2017 -18.78931 -13.99409 -13.98671 -13.94080 -9.96006 -9.95629 -9.95218 -9.93651 -9.90643 -9.90346 -9.89842 -9.89536 -9.89249 -9.89041 -9.88743 -9.88719 -9.88590 -9.88132 -9.87884 -0.96071 -0.84371 -0.82657 -0.75704 -0.74781 -0.73308 -0.71344 -0.68310 -0.67274 -0.64868 -0.62812 -0.58503 -0.57245 -0.54803 -0.52575 -0.51663 -0.51560 -0.50985 -0.47780 -0.47202 -0.46270 -0.44714 -0.42864 -0.42664 -0.42124 -0.40037 -0.39518 -0.38468 -0.37597 -0.36766 -0.36601 -0.35570 -0.35301 -0.34383 -0.34256 -0.32618 -0.32372 -0.31907 -0.31024 -0.30612 -0.29704 -0.29599 -0.28568 -0.28084 -0.27950 -0.27591 -0.27274 -0.26204 -0.23152 -0.21269 -0.18603 -0.17394 -0.15279 -0.04556 -0.00254 0.04628 0.04763 0.06998 0.07660 0.07745 0.08220 0.08979 0.09676 0.10763 0.11217 0.12040 0.12579 0.12857 0.13551 0.13840 0.14077 0.14305 0.15114 0.15715 0.16118 0.16468 0.16831 0.17504 0.17551 0.17988 0.18643 0.19177 0.19589 0.19757 0.20362 0.21120 0.21687 0.22070 0.22740 0.23325 0.23684 0.24269 0.24387 0.25446 0.26176 0.26504 0.27879 0.27937 0.28347 0.29707 0.29964 0.30288 0.30439 0.31104 0.31186 0.32061 0.32111 0.32747 0.33845 0.34521 0.35149 0.35252 0.36376 0.37112 0.37517 0.37865 0.39312 0.39355 0.40096 0.40237 0.40952 0.42280 0.42401 0.42718 0.43395 0.44345 0.44648 0.45554 0.46018 0.46312 0.46984 0.47934 0.49311 0.49756 0.50460 0.51515 0.52290 0.52669 0.54209 0.54557 0.55181 0.56467 0.57627 0.62677 0.63000 0.64449 0.65736 0.66167 0.68494 0.71387 0.73203 0.74266 0.76630 0.81229 0.81710 0.83058 0.84295 0.86632 0.88214 0.89312 0.91885 0.92785 0.94201 0.95198 0.96120 0.97679 0.97893 0.98507 0.99812 1.00662 1.01235 1.02451 1.03916 1.06092 1.06393 1.08456 1.09055 1.10078 1.10348 1.12418 1.14139 1.14382 1.14933 1.15942 1.16242 1.17700 1.18610 1.20451 1.21815 1.24395 1.26745 1.30347 1.32085 1.33978 1.35579 1.36436 1.41621 1.42931 1.47914 1.52722 1.53271 1.82646 22.28721 22.48158 22.53496 22.54349 22.57859 22.59787 22.61551 22.62633 22.64499 22.66850 22.68188 22.68789 22.70543 22.72493 22.80132 31.48545 31.50710 31.57894 41.57163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N 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 H H -0.355136 -0.712206 -0.677855 -0.409360 -0.367261 -0.373217 -0.368945 -0.352367 -0.428719 -0.356238 -0.288006 -0.695985 0.295849 0.169719 -0.322790 -0.567998 0.559217 -0.459337 0.067803 0.186921 0.191584 0.190326 0.191770 0.212361 0.192063 0.187713 0.187246 0.214820 0.196788 0.195731 0.195387 0.216425 0.203596 0.209501 0.209633 0.216061 0.243247 0.294971 0.215467 0.299457 0.310089 0.381124 0.295166 0.205385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.355136 -0.102661 -0.001565 -0.203974 0.011244 0.008879 0.035479 0.022592 -0.017111 0.034880 0.132015 -0.060789 0.295849 0.169719 -0.079543 -0.273027 0.559217 -0.243870 0.067803 0.00000 -6.25558613e-01 -1.20707281e+00 -1.48660055e-02 2.58852729e+02 -2.50861736e-01 2.02476614e+02 2.81644321e+01 -5.16801443e+00 1.27553676e+02 -7.9476 -0.0008 0.0004 0.0010 2.6120 7.2008 15.3888 17.5018 29.5240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3142 17.3805 29.4897 48.2622 53.7070 65.1670 84.4003 102.3767 113.2946 127.2546 136.2489 144.2805 176.2757 199.1227 216.1764 229.0210 241.3552 305.6473 308.4331 340.1722 355.4406 359.6496 362.2010 377.4718 400.0432 422.6519 454.0356 459.3326 464.2094 521.1523 550.4397 565.6889 617.8955 654.4182 673.2942 705.3210 719.6064 722.1037 737.1864 747.0178 769.3875 792.8957 796.2713 821.5108 880.2119 890.7784 900.2170 912.6973 920.4335 945.8510 947.8133 994.6546 1003.4127 1028.0236 1034.2998 1056.9767 1063.6422 1069.7260 1080.6502 1084.6202 1090.5312 1102.8890 1123.1600 1143.3272 1163.4032 1188.5862 1195.4108 1208.5966 1229.2748 1244.6276 1262.8636 1269.7774 1278.7680 1280.6252 1290.4575 1294.4662 1318.4474 1320.4190 1348.7765 1356.1427 1361.4178 1366.4731 1374.9846 1388.4333 1398.6494 1452.3596 1455.9935 1462.3156 1463.0727 1469.4386 1475.3515 1476.6103 1476.8998 1484.3028 1488.6166 1495.6677 1580.5288 1592.8992 1612.3105 1633.2400 1646.4586 2948.9596 2949.4168 2950.7655 2957.6192 2965.6343 2968.6727 2971.7667 2976.5168 2984.5745 2994.0918 3009.0567 3012.4792 3022.5689 3034.7491 3049.5155 3068.2816 3070.6778 3123.9674 3134.2239 3168.0042 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