Gaussian 09 GINC-KIMIK2073 CBGUSER 000147030 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,6,7,11,12,16,5,14,9,10,13,8,15,4,2,3,1/E:(4,5)(9,10)/CRV:6.2,8.2,13.3,17.1/rA:39O1NNCCCCCCCCCCC2C3C2CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s2;s2;s9;s10s11;s2;s4;s1s3;s13s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28555.inp" -scrdir="/scratch/" chk=000147030.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147030 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 17 17 17 15 9 10 13 4 8 15 5 14 18 6 19 20 7 21 22 8 23 24 25 26 11 27 28 12 29 30 12 31 32 33 34 16 35 36 16 17 37 38 39 1.234 1.4627 1.4625 1.4554 1.4749 1.4727 1.3996 1.5339 1.475 1.097 1.5272 1.0982 1.0969 1.5237 1.0958 1.0964 1.5249 1.0955 1.0972 1.0964 1.0918 1.5216 1.0976 1.0946 1.5215 1.0948 1.0979 1.5257 1.0947 1.0962 1.0963 1.0946 1.4659 1.0974 1.0968 1.201 1.5081 1.0944 1.0931 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 4 4 8 3 3 3 5 5 14 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 3 3 3 7 7 25 2 2 2 11 11 27 2 2 2 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 2 2 2 16 16 35 1 1 3 15 15 15 37 37 38 2 2 2 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 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 13 13 13 15 15 15 17 17 17 17 17 17 10 13 13 8 15 15 5 14 18 14 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 16 35 36 35 36 36 3 17 17 37 38 39 38 39 39 105.0427 112.4452 112.4428 116.3568 118.9771 124.2314 111.7242 110.4868 108.6087 111.6016 107.1902 107.0152 112.6693 108.5911 110.8079 108.1707 109.6395 106.7462 110.3675 109.6948 110.1536 109.7423 109.8567 106.9638 111.3628 109.8606 109.2007 109.8218 109.3435 107.153 111.9404 107.2917 111.4455 110.458 108.6129 106.9784 102.97 111.7876 112.1783 109.6707 111.5994 108.5703 102.9268 113.0737 111.8755 110.6253 109.5758 108.649 105.1648 111.5026 110.8242 111.7308 109.7617 107.8728 105.1496 110.8293 111.533 109.738 111.7347 107.8715 110.9219 111.4583 109.3298 109.5428 108.5604 106.9031 124.1043 119.1388 116.7567 109.3867 110.0922 110.4574 108.2373 107.9708 110.6338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 4 13 4 13 14 16 14 16 16 14 16 14 22 29 22 29 -1 -1 -2 -2 180.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2267 180.0337 179.8541 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 15 15 15 4 4 4 15 15 15 4 4 8 8 3 3 3 14 14 14 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 3 3 3 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 11 27 28 11 27 28 12 29 30 12 29 30 16 35 36 16 35 36 5 14 18 5 14 18 7 25 26 7 25 26 1 17 1 17 6 19 20 6 19 20 6 19 20 2 35 36 2 35 36 2 35 36 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 37 38 39 37 38 39 42.133 -75.5166 162.2536 164.7298 47.0803 -75.1495 -42.2672 -161.6483 75.2873 -164.8656 75.7533 -47.3111 179.9984 -57.6531 60.3133 -61.6782 60.6702 178.6366 -48.6515 76.2327 -166.6757 138.5923 -96.5236 20.568 50.8889 -70.4465 172.754 -136.7782 101.8864 -14.9131 -7.8516 172.2998 -179.9972 0.1542 49.5485 -70.257 172.8046 -74.7133 165.4813 48.5428 168.4184 48.6129 -68.3255 25.5046 -97.9995 145.7042 150.4709 26.9669 -89.3295 -92.6118 143.8841 27.5878 -53.6733 -174.7105 67.8069 66.3749 -54.6623 -172.1449 -177.5777 61.385 -56.0975 55.1438 177.0431 -65.7091 176.1527 -61.948 55.2998 -66.5124 55.3869 172.6348 -53.2538 66.2372 -176.7295 -175.1756 -55.6846 61.3487 67.5153 -172.9937 -55.9604 -24.8756 -146.146 93.6713 94.2563 -27.0141 -147.1968 -145.394 93.3356 -26.8471 25.2297 -93.2828 146.5122 146.2962 27.7836 -92.4213 -93.9368 147.5506 27.3457 -0.2167 119.0271 -121.3672 120.9043 -119.8519 -0.2462 -119.4752 -0.2314 119.3743 5.2845 -113.5305 123.9937 -174.859 66.326 -56.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9642 LenP2D= 31039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00066 0.00188 0.00258 0.00537 0.00633 0.00673 0.00765 0.01223 0.01628 0.01948 0.02398 0.02551 0.02631 0.03104 0.03438 0.03525 0.03888 0.04094 0.04353 0.04398 0.04473 0.04599 0.04799 0.05037 0.05103 0.05176 0.05191 0.05501 0.05637 0.05920 0.05941 0.06019 0.06164 0.06253 0.06351 0.07039 0.07068 0.07087 0.07370 0.07475 0.07807 0.07998 0.08063 0.08095 0.08240 0.08402 0.08516 0.09067 0.09251 0.09436 0.09651 0.10973 0.11147 0.11547 0.12143 0.13492 0.13801 0.14332 0.15535 0.15768 0.16033 0.16211 0.18045 0.20686 0.20906 0.21937 0.22298 0.24307 0.25454 0.27139 0.27636 0.28241 0.28708 0.29164 0.29198 0.30919 0.31287 0.31616 0.33117 0.33778 0.33826 0.33909 0.33961 0.34001 0.34026 0.34052 0.34076 0.34099 0.34104 0.34128 0.34176 0.34186 0.34231 0.34264 0.34284 0.34347 0.34360 0.34402 0.34491 0.34530 0.34688 0.34958 0.35058 0.35500 0.36940 0.37328 0.40977 0.44667 0.83019 1.04474 RFO step: Lambda=-9.87025821D-09. 1 2 0.00043269 0.00000015 0.00000072 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D111 D112 2.40655 2.81107 2.80751 2.79936 2.82256 2.79237 2.63195 2.94298 2.79868 2.09203 2.92112 2.09232 2.08858 2.92544 2.09023 2.09522 2.92800 2.09200 2.09426 2.09678 2.07975 2.93764 2.11912 2.08786 2.92361 2.08547 2.11961 2.96230 2.08618 2.08449 2.08493 2.08603 2.78624 2.12376 2.09367 2.33211 2.88956 2.07819 2.08881 2.08847 1.83319 1.97669 2.01216 2.00759 2.06839 2.20720 1.90300 1.93958 1.83629 1.95454 1.92010 1.90670 1.94154 1.88038 1.90550 1.92036 1.93196 1.88241 1.93448 1.92171 1.90504 1.92420 1.90904 1.86804 1.93657 1.92876 1.91327 1.90383 1.90411 1.87614 1.93115 1.89682 1.91465 1.91039 1.93024 1.87955 1.81538 1.94440 1.92967 1.91884 1.97491 1.88142 1.79300 1.93102 1.94639 1.98282 1.92856 1.88250 1.82979 1.93572 1.93735 1.95560 1.92847 1.87787 1.82347 1.91796 1.94943 1.92273 1.96595 1.88421 1.97739 1.94500 1.88340 1.89469 1.90156 1.85760 2.11934 2.11156 2.05228 1.87297 1.95544 1.95200 1.89665 1.89883 1.88666 3.12459 3.17009 3.13921 3.13197 0.69300 -1.37323 2.81824 2.90338 0.83715 -1.25457 -0.76953 -2.89166 1.29622 -2.95790 1.20316 -0.89215 3.06961 -1.07071 0.96273 -1.10142 1.04144 3.07488 -1.00138 1.16130 -3.06033 2.13582 -1.98469 0.07687 0.99794 -1.10010 3.13229 -2.13885 2.04630 -0.00450 -0.02025 3.12357 3.11639 -0.02298 0.95906 -1.14707 3.09624 -1.19474 2.98231 0.94244 2.96447 0.85834 -1.18153 -1.27475 2.83320 0.82457 0.85800 -1.31724 2.95733 2.98962 0.81439 -1.19424 -0.95693 -3.09067 1.14677 1.12551 -1.00823 -3.05398 -3.07876 1.07068 -0.97506 0.93556 3.04975 -1.16868 3.06785 -1.10115 0.96361 -1.16576 0.94842 3.01319 -0.93573 1.15417 -3.06095 -3.06454 -0.97463 1.09344 1.17392 -3.01936 -0.95129 -0.33543 -2.44948 1.74707 1.74827 -0.36577 -2.45241 -2.43034 1.73880 -0.34784 0.53202 -1.53036 2.66212 2.61848 0.55610 -1.53460 -1.54624 2.67457 0.58386 -0.12004 1.93908 -2.23925 1.98086 -2.24321 -0.13836 -2.20848 -0.14937 1.95549 0.01442 -2.06609 2.09559 -3.12939 1.07329 -1.04822 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00014 0.00017 0.00015 0.00001 -0.00002 0.00001 -0.00002 -0.00006 -0.00004 0.00001 0.00000 0.00011 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00007 0.00004 -0.00003 0.00007 0.00005 0.00002 -0.00003 -0.00007 0.00002 0.00002 0.00009 -0.00007 0.00002 -0.00007 0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00007 0.00006 -0.00006 -0.00005 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00015 0.00016 -0.00003 0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00021 -0.00004 -0.00008 -0.00007 0.00036 0.00033 0.00033 0.00020 0.00025 0.00026 -0.00024 -0.00018 -0.00017 -0.00007 -0.00009 -0.00005 0.00038 0.00036 0.00040 -0.00001 -0.00005 0.00003 -0.00014 -0.00018 -0.00010 -0.00012 -0.00020 -0.00022 0.00002 -0.00006 -0.00008 -0.00012 -0.00012 -0.00026 -0.00026 0.00008 0.00009 0.00007 0.00017 0.00018 0.00016 0.00002 0.00003 0.00000 0.00006 -0.00005 0.00002 -0.00003 -0.00014 -0.00007 0.00011 -0.00001 0.00007 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00006 -0.00008 -0.00012 -0.00012 -0.00008 -0.00011 -0.00012 -0.00008 -0.00011 -0.00012 0.00015 0.00020 0.00024 0.00014 0.00019 0.00023 0.00021 0.00025 0.00029 -0.00009 -0.00014 -0.00013 -0.00002 -0.00007 -0.00006 -0.00011 -0.00016 -0.00015 -0.00030 -0.00036 -0.00032 -0.00029 -0.00035 -0.00031 -0.00041 -0.00047 -0.00044 0.00024 0.00031 0.00026 0.00028 0.00036 0.00031 0.00030 0.00037 0.00033 0.00121 0.00135 0.00135 0.00121 0.00134 0.00134 2.40660 2.81097 2.80741 2.79921 2.82264 2.79238 2.63189 2.94296 2.79865 2.09202 2.92109 2.09232 2.08857 2.92542 2.09023 2.09522 2.92804 2.09199 2.09426 2.09677 2.07975 2.93763 2.11912 2.08788 2.92362 2.08548 2.11961 2.96233 2.08617 2.08448 2.08493 2.08603 2.78626 2.12378 2.09368 2.33211 2.88956 2.07818 2.08883 2.08845 1.83334 1.97686 2.01231 2.00760 2.06837 2.20721 1.90298 1.93952 1.83624 1.95455 1.92011 1.90681 1.94154 1.88039 1.90554 1.92035 1.93192 1.88241 1.93449 1.92171 1.90503 1.92421 1.90905 1.86803 1.93663 1.92878 1.91328 1.90377 1.90410 1.87612 1.93117 1.89683 1.91461 1.91044 1.93017 1.87959 1.81535 1.94446 1.92972 1.91887 1.97488 1.88135 1.79302 1.93104 1.94648 1.98275 1.92857 1.88243 1.82980 1.93574 1.93730 1.95563 1.92846 1.87788 1.82350 1.91799 1.94940 1.92275 1.96593 1.88418 1.97740 1.94507 1.88346 1.89463 1.90151 1.85757 2.11934 2.11152 2.05232 1.87296 1.95530 1.95216 1.89661 1.89887 1.88665 3.12459 3.17013 3.13921 3.13218 0.69296 -1.37331 2.81816 2.90374 0.83747 -1.25424 -0.76934 -2.89140 1.29649 -2.95814 1.20299 -0.89231 3.06955 -1.07080 0.96268 -1.10104 1.04180 3.07528 -1.00138 1.16125 -3.06030 2.13568 -1.98487 0.07677 0.99782 -1.10030 3.13207 -2.13883 2.04624 -0.00458 -0.02037 3.12345 3.11613 -0.02324 0.95914 -1.14698 3.09631 -1.19457 2.98249 0.94260 2.96449 0.85837 -1.18153 -1.27469 2.83315 0.82460 0.85797 -1.31738 2.95726 2.98973 0.81438 -1.19417 -0.95697 -3.09072 1.14674 1.12547 -1.00828 -3.05401 -3.07883 1.07060 -0.97512 0.93548 3.04963 -1.16880 3.06777 -1.10126 0.96349 -1.16584 0.94831 3.01307 -0.93558 1.15438 -3.06071 -3.06439 -0.97444 1.09366 1.17412 -3.01911 -0.95100 -0.33552 -2.44962 1.74694 1.74825 -0.36584 -2.45247 -2.43045 1.73864 -0.34799 0.53172 -1.53072 2.66180 2.61819 0.55575 -1.53492 -1.54665 2.67409 0.58342 -0.11980 1.93939 -2.23899 1.98114 -2.24286 -0.13805 -2.20818 -0.14899 1.95582 0.01562 -2.06475 2.09694 -3.12819 1.07463 -1.04688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002308 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.604708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 17 17 17 15 9 10 13 4 8 15 5 14 18 6 19 20 7 21 22 8 23 24 25 26 11 27 28 12 29 30 12 31 32 33 34 16 35 36 16 17 37 38 39 1.2735 1.4876 1.4857 1.4814 1.4936 1.4777 1.3928 1.5574 1.481 1.1071 1.5458 1.1072 1.1052 1.5481 1.1061 1.1087 1.5494 1.107 1.1082 1.1096 1.1006 1.5545 1.1214 1.1048 1.5471 1.1036 1.1216 1.5676 1.104 1.1031 1.1033 1.1039 1.4744 1.1238 1.1079 1.2341 1.5291 1.0997 1.1054 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 4 4 8 3 3 3 5 5 14 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 3 3 3 7 7 25 2 2 2 11 11 27 2 2 2 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 2 2 2 16 16 35 1 1 3 15 15 15 37 37 38 2 2 2 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 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 13 13 13 15 15 15 17 17 17 17 17 17 10 13 13 8 15 15 5 14 18 14 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 16 35 36 35 36 36 3 17 17 37 38 39 38 39 39 105.0342 113.2559 115.2884 115.0262 118.51 126.4633 109.0341 111.1299 105.2115 111.9868 110.0139 109.246 111.2418 107.7379 109.1774 110.0284 110.6929 107.8544 110.8377 110.1059 109.1509 110.2487 109.38 107.0309 110.9573 110.51 109.6221 109.0816 109.0972 107.4949 110.6465 108.68 109.7015 109.457 110.5947 107.6902 104.0139 111.4058 110.562 109.9417 113.1541 107.7972 102.7315 110.6393 111.5201 113.6071 110.4981 107.8592 104.8394 110.9083 111.0018 112.0476 110.4935 107.5942 104.4769 109.8909 111.6941 110.1644 112.6408 107.9572 113.2962 111.4401 107.911 108.558 108.9516 106.4324 121.4294 120.9836 117.5869 107.3131 112.0387 111.8413 108.6698 108.7949 108.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 4 13 4 14 16 14 16 14 16 22 29 22 -1 -1 -2 179.0258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6328 179.8637 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 15 15 15 4 4 4 15 15 15 4 4 8 8 3 3 3 14 14 14 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 3 3 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 11 27 28 11 27 28 12 29 30 12 29 30 16 35 36 16 35 36 5 14 18 5 14 18 7 25 26 7 25 26 1 17 1 17 6 19 20 6 19 20 6 19 20 2 35 36 2 35 36 2 35 36 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 37 38 39 37 38 39.7061 -78.6801 161.473 166.3512 47.965 -71.8818 -44.0911 -165.6796 74.268 -169.4753 68.9361 -51.1162 175.8758 -61.3472 55.1604 -63.107 59.67 176.1776 -57.3747 66.5376 -175.3438 122.3735 -113.7142 4.4044 57.1777 -63.031 179.4672 -122.5472 117.2442 -0.2577 -1.1603 178.9673 178.556 -1.3164 54.9503 -65.7222 177.4017 -68.4535 170.874 53.9979 169.8517 49.1793 -67.6969 -73.0379 162.3302 47.2446 49.1598 -75.472 169.4424 171.2927 46.6608 -68.4248 -54.828 -177.0825 65.705 64.487 -57.7675 -174.98 -176.4001 61.3455 -55.867 53.6036 174.7376 -66.9602 175.7747 -63.0912 55.211 -66.7934 54.3407 172.6428 -53.6136 66.1293 -175.3793 -175.585 -55.842 62.6494 67.2605 -172.9965 -54.5051 -19.2188 -140.3446 100.0998 100.1687 -20.9571 -140.5127 -139.2481 99.6261 -19.9295 30.4825 -87.6832 152.5283 150.028 31.8624 -87.9262 -88.593 153.2413 33.4527 -6.8776 111.1011 -128.2997 113.4947 -128.5265 -7.9274 -126.5368 -8.558 112.0411 0.826 -118.3783 120.0685 -179.301 61.4947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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2.411064 2.924708 1.785159 0.000000 6.585814 2.162062 5.631316 4.664320 5.356822 5.714631 6.530771 5.971694 2.781899 2.804323 4.063744 4.092045 1.123843 3.240370 6.493298 2.119353 7.661928 4.976782 6.370489 5.006526 6.495336 4.938658 6.974206 7.445694 5.239463 6.872736 2.513426 3.300823 3.286025 2.571644 4.570126 4.877311 4.811951 4.721141 0.000000 6.141917 2.105088 5.181995 4.660382 5.693541 5.912608 6.313222 5.405319 2.671774 3.431814 4.125542 4.458686 1.107924 3.234571 5.896646 2.112448 6.807981 5.045317 6.671900 5.685945 6.863112 5.178132 6.687154 7.254103 4.547583 6.102033 2.901447 2.590558 3.839604 3.741307 4.860393 4.579674 4.898906 5.369799 1.787449 0.000000 2.512342 8.393849 3.387431 4.613642 5.605996 6.092746 5.169447 4.061394 9.630593 9.039099 10.577202 10.149345 7.604881 5.494659 2.132692 6.405382 1.099730 4.480926 5.367443 6.547304 6.931313 6.653400 5.897862 4.931533 4.744572 3.575459 10.190800 9.501629 8.399888 9.599824 11.602118 10.672855 9.882523 11.041265 8.324825 7.449223 0.000000 3.172094 8.045274 2.840502 4.255537 4.863544 4.976878 3.794419 2.972716 9.371370 8.473101 10.090287 9.466062 7.513233 5.258436 2.197348 6.240514 1.105350 4.482973 4.595261 5.930947 5.698488 5.632416 4.398202 3.421354 3.865556 2.292792 10.041981 9.357094 7.693073 9.124108 11.148776 10.142021 9.055997 10.300968 8.319854 7.549851 1.791496 0.000000 3.178839 7.153949 2.827634 4.235579 5.281007 5.401582 4.323792 2.967362 8.338348 7.861116 9.180305 8.810758 6.584822 4.786753 2.194750 5.515990 1.105169 4.496502 5.349040 6.265609 6.334773 5.745465 4.840002 4.398995 3.397145 2.308750 9.026880 8.152526 7.266556 8.567216 10.241105 9.160822 8.451206 9.756962 7.465087 6.397366 1.792751 1.789453 0.000000 0.8531327 0.2006580 0.1866290 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9522 LenP2D= 30521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.10D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -729.956572290620 -729.953945708156 0.002626582464 -730.206081194079 -0.252135485923 -730.163022922483 0.043058271596 -730.327805343874 -0.164782421391 -730.344245480059 -0.016440136185 -730.346332451846 -0.002086971787 -730.346747006738 -0.000414554892 -730.346766257233 -0.000019250495 -730.346769113399 -0.000002856166 -730.346772734677 -0.000003621278 -730.346772994365 -0.000000259688 -730.346772954490 0.000000039875 -730.346773016905 -0.000000062415 -730.346773024702 -0.000000007797 -730.346773024845 -0.000000000143 -730.346773024910 -0.000000000065 -730.346773024883 0.000000000027 -730.346773025 18 7.276726868268e+02 -4.139265269968e+03 1.461400418840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29235884e-01 9.83926879e-01 -1.78036645e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002615905 0.001560232 0.050836186 0.004590289 0.000083131 0.006573186 0.010450264 -0.007778759 0.002672373 -0.006521488 0.004031908 0.006828181 0.007412043 0.005689508 -0.002324018 -0.000180849 0.004005522 -0.000711399 0.002160681 0.002456415 -0.001426202 -0.004254581 -0.002687689 0.001174222 -0.006463069 -0.005025189 0.007058876 0.003361991 -0.013357069 -0.004187661 -0.017995935 -0.005848224 0.001992107 0.000827310 -0.013280630 -0.011604711 0.011802959 -0.004971220 0.012772199 0.056348196 -0.009615640 -0.000694475 0.001015108 0.005005577 -0.035013021 -0.055313976 0.015585676 -0.000015064 -0.000294421 -0.004053124 -0.005214862 0.002097227 -0.008292228 0.003661955 0.005821128 -0.002714693 0.002848104 -0.003883867 0.001565895 0.004926333 0.003303541 0.005977000 -0.000938956 -0.007243863 0.002080210 -0.001616206 -0.000976972 -0.000426910 -0.007570563 0.006708159 -0.002359192 0.001273719 -0.008495159 0.004035232 -0.006267494 0.001388108 -0.006827844 0.000811726 -0.002970712 0.013624252 -0.006027630 -0.000138771 0.003012507 0.006752278 0.007079969 0.002079475 0.002974389 0.002183902 0.012055951 -0.008635243 -0.006332713 0.001293249 -0.001685665 -0.002857665 -0.002027621 0.003311114 0.002433478 -0.004091665 -0.000381280 0.000218807 -0.001415443 -0.006532289 -0.002441332 0.012458167 -0.010038035 -0.003055810 0.002122631 0.006311954 0.000348978 -0.001073547 0.004352308 0.005027998 -0.001579765 -0.007742051 -0.002543050 -0.001296085 -0.008504386 0.056348196 0.010964320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.363607197632 -730.363619940677 -0.000012743045 -730.363619933348 0.000000007330 -730.363619971748 -0.000000038400 -730.363619973267 -0.000000001520 -730.363619974393 -0.000000001126 -730.363619974511 -0.000000000118 -730.363619974530 -0.000000000019 -730.363619975 8 7.265457177912e+02 -4.091978916936e+03 1.438448867433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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0.51181 0.31054 0.51532 0.27280 0.51626 0.25530 0.51556 0.25767 0.51467 0.27978 0.50522 0.27932 0.50935 0.24566 0.50573 0.22835 0.50684 0.26193 0.50644 0.25626 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296473 -0.074715 -0.127025 -0.160282 -0.413773 -0.424518 -0.359808 -0.409994 -0.381372 -0.347349 -0.436540 -0.444886 -0.434191 0.051322 0.226078 -0.086064 -0.801501 0.294018 0.214507 0.216448 0.219898 0.216454 0.202585 0.201139 0.240393 0.230876 0.179204 0.229493 0.230887 0.177648 0.211878 0.228436 0.226769 0.205546 0.215463 0.244989 0.265924 0.231233 0.237305 0.00000 -9.51476529e-01 5.78797717e-02 -1.53347858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4184 0.1471 -3.8977 4.5894 -100.0859 -97.1114 -110.7595 -3.7025 -15.9402 1.3312 2.5664 5.5409 -8.1073 -3.7025 -15.9402 1.3312 -79.1188 -17.9814 -14.2129 12.1911 -5.7627 -44.3149 -44.7007 3.2587 6.9582 9.5908 -5993.2571 -930.4406 -1242.3476 378.5488 -507.3673 411.2843 148.0899 -427.3549 183.8977 -1081.6690 -1327.4055 -349.0348 65.1687 -95.5309 175.0312 0 -730.36362 5.479E-9 1.091E-5 1.9080572,4.1194866,-6.0275438,-2.7527463,-11.8511844,0.9896811 C01 [X(C14H22N2O1)] -0.9514765 0.0578798 -1.5334786 @ 0.000005449 -0.000003772 0.000008211 -0.000015184 0.000040581 0.000028745 0.000004066 -0.000033373 0.000001457 -0.000009782 0.000010912 0.000020098 -0.000003183 -0.000006361 -0.000003492 0.000003539 0.000010000 0.000010310 -0.000000719 0.000012108 -0.000003032 -0.000011291 0.000001308 -0.000006734 0.000031897 0.000000868 -0.000008122 -0.000005979 -0.000023778 0.000020239 -0.000006458 0.000007501 0.000001810 0.000008741 0.000001381 0.000010741 -0.000022586 -0.000028974 -0.000036226 0.000012271 -0.000005982 -0.000006677 0.000002080 0.000003306 -0.000030878 -0.000000255 0.000006237 0.000004128 -0.000011440 -0.000015030 -0.000002420 0.000007250 -0.000009188 -0.000005239 0.000000889 -0.000003119 0.000002586 0.000002955 -0.000002025 0.000005002 0.000000572 0.000005488 0.000004152 0.000000500 0.000004305 0.000003281 -0.000003171 0.000002401 -0.000001791 0.000000166 0.000002865 -0.000006741 0.000000214 -0.000001092 -0.000003711 0.000001358 0.000001123 -0.000008168 -0.000003415 -0.000004212 0.000007480 -0.000007136 -0.000002132 0.000003600 0.000002209 0.000009068 0.000001392 0.000006134 0.000007048 0.000004704 -0.000000076 0.000002969 0.000005781 -0.000000667 0.000008274 0.000001667 -0.000002337 0.000012199 0.000000712 0.000000670 0.000009128 0.000005753 0.000007534 -0.000001313 0.000009681 0.000003962 -0.000006015 0.000001376 -0.000002214 -0.000009616 -0.000011833 0.000001611 0.000001963 -0.000010313 0.000001826 -0.000005050 -0.000017529 212.16259999999988 AuxInfo=1/0/N:17,6,7,11,12,16,5,14,9,10,13,8,15,4,2,3,1/E:(4,5)(9,10)/CRV:6.2,8.2,13.3,17.1/rA:39O1NNCCCCCCCCCCC2C3C2CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s2;s2;s9;s10s11;s2;s4;s1s3;s13s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000147030 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,6,7,11,12,16,5,14,9,10,13,8,15,4,2,3,1/E:(4,5)(9,10)/CRV:6.2,8.2,13.3,17.1/rA:39O1NNCCCCCCCCCCC2C3C2CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s2;s2;s9;s10s11;s2;s4;s1s3;s13s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7495.inp" -scrdir="/scratch/" chk=000147030-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 000147030 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000071 0.087548 0.027724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.819816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.6207385816 214 496 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,6,7,11,12,16,5,14,9,10,13,8,15,4,2,3,1/E:(4,5)(9,10)/CRV:6.2,8.2,13.3,17.1/rA:39O1NNCCCCCCCCCCC2C3C2CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s2;s2;s9;s10s11;s2;s4;s1s3;s13s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.139824 0.000000 2.326232 5.576463 0.000000 2.779059 4.980246 1.493636 0.000000 3.912231 5.500429 2.484662 1.557357 0.000000 4.923316 5.260891 2.918295 2.561096 1.545791 0.000000 4.647731 5.836087 2.489738 2.976606 2.547252 1.548075 0.000000 3.713392 5.361502 1.477658 2.506343 2.955307 2.552083 1.549431 0.000000 8.440474 1.487553 6.987719 6.417890 6.973272 6.723278 7.271616 6.756067 0.000000 7.650758 1.485672 5.910107 5.140759 5.230218 4.826251 5.671185 5.598547 2.359358 0.000000 9.494651 2.397776 7.784169 7.258562 7.554040 7.025104 7.582004 7.307879 1.554532 2.462403 0.000000 8.987280 2.369360 7.102638 6.505655 6.517330 5.848584 6.539678 6.546169 2.474288 1.547109 1.567584 0.000000 6.111020 1.481356 4.928771 4.189210 4.985339 5.160210 5.774044 5.104924 2.479385 2.506371 3.756830 3.754268 0.000000 3.765691 3.577896 2.453393 1.480999 2.519079 3.106023 3.675209 3.043772 4.979167 3.911364 5.919771 5.323425 2.708211 0.000000 1.273492 6.654113 1.392770 2.481261 3.564273 4.211381 3.638233 2.563103 7.993540 7.145238 8.918589 8.362448 5.837693 3.466205 0.000000 4.795184 2.468986 3.538066 2.714999 3.593825 3.932445 4.540642 3.877675 3.798128 3.045954 4.855539 4.459754 1.474415 1.234099 4.503589 0.000000 2.442291 7.548703 2.500079 3.877354 4.812087 5.127099 4.130466 2.983876 8.825452 8.125872 9.682070 9.188115 6.879116 4.736562 1.529089 5.655077 0.000000 2.207653 5.685574 2.079477 1.107052 2.197965 3.512800 3.929277 3.404321 7.056131 5.921396 8.029371 7.361496 4.672955 2.121272 2.455405 3.258879 3.981278 0.000000 3.741648 6.593563 2.748511 2.168398 1.107207 2.188084 2.829820 3.353090 8.067908 6.332601 8.655715 7.600575 6.023146 3.443286 3.507427 4.596458 4.680727 2.434974 0.000000 4.605534 5.402024 3.438673 2.185799 1.105227 2.195083 3.511901 3.956515 6.815851 4.962779 7.387626 6.315389 4.855575 2.723120 4.463744 3.594578 5.809475 2.575722 1.788244 0.000000 5.786435 6.017409 3.917236 3.521191 2.188249 1.106101 2.192090 3.512987 7.436141 5.352242 7.574495 6.256252 6.030847 4.107142 5.127071 4.878926 5.989093 4.353516 2.514451 2.546446 0.000000 5.446028 4.268762 3.342262 2.841209 2.177910 1.108745 2.182883 2.845465 5.702530 3.752630 5.932275 4.739899 4.356898 2.814814 4.724652 3.321853 5.654276 3.874588 3.096467 2.498206 1.780774 0.000000 5.652095 5.947624 3.436227 3.965272 3.510662 2.196129 1.107037 2.178936 7.302325 5.708486 7.409215 6.330088 6.148048 4.418341 4.559577 5.087591 4.824594 4.973389 3.855314 4.359929 2.560223 2.492471 0.000000 4.581442 6.898846 2.794443 3.412172 2.845662 2.185631 1.108232 2.180024 8.348200 6.719450 8.682844 7.616631 6.737745 4.423657 3.631593 5.423381 3.985018 4.160398 2.680008 3.858806 2.496899 3.095952 1.786433 0.000000 4.310713 4.392179 2.113023 2.778836 3.373395 2.841618 2.185684 1.109570 5.737610 4.744786 6.278550 5.616482 4.278329 2.730149 3.243019 3.242177 3.693320 3.760797 4.042710 4.194244 3.856862 2.686261 2.482464 3.093850 0.000000 3.944877 6.164178 2.119242 3.444245 3.945401 3.510235 2.193540 1.100557 7.484266 6.508463 8.017547 7.341374 5.944652 4.019000 2.677735 4.796982 2.481844 4.193797 4.157673 4.991513 4.354915 3.857087 2.539383 2.488221 1.784519 0.000000 8.789400 2.165170 7.527284 6.783244 7.332342 7.261296 7.964924 7.471595 1.121389 2.787310 2.205265 3.072432 2.682984 5.318001 8.489689 4.102284 9.442048 7.294450 8.419022 7.027754 7.943066 6.265899 8.094872 9.010538 6.514389 8.265838 0.000000 8.508265 2.141956 7.162551 6.766823 7.508455 7.278565 7.637218 6.928083 1.104847 3.324981 2.233367 3.372609 2.846189 5.334382 8.045418 4.162684 8.747522 7.370794 8.575029 7.467658 8.080728 6.308325 7.658740 8.706035 5.872618 7.534224 1.798770 0.000000 7.034294 2.140315 5.153203 4.402146 4.298002 3.763667 4.665570 4.770221 3.334017 1.103581 3.413847 2.231346 2.855455 3.377019 6.462915 2.828232 7.446044 5.275230 5.384656 4.096714 4.256121 2.678754 4.713326 5.694674 4.023097 5.723096 3.829786 4.182437 0.000000 7.969768 2.165151 6.424539 5.436258 5.451695 5.273900 6.323937 6.312855 2.748063 1.121647 2.960808 2.206120 2.743832 4.214256 7.621464 3.346981 8.739297 6.074811 6.531749 4.964139 5.715479 4.270345 6.477076 7.309970 5.553860 7.291591 2.714543 3.807270 1.798670 0.000000 10.419062 3.281557 8.773773 8.150183 8.396559 7.918462 8.576716 8.353493 2.204583 3.181832 1.103960 2.230529 4.497289 6.788712 9.906183 5.689366 10.723690 8.869726 9.501731 8.124088 8.403932 6.819147 8.413750 9.669055 7.342047 9.093615 2.361732 2.850300 4.198582 3.351416 0.000000 9.837516 3.000214 8.054734 7.722030 8.069467 7.410836 7.765871 7.430818 2.205093 3.260762 1.103062 2.210162 4.385519 6.429781 9.159288 5.414699 9.763656 8.548919 9.151592 8.033277 7.983732 6.336000 7.475063 8.873665 6.358883 8.015925 3.047464 2.410469 4.047488 3.951177 1.780913 0.000000 8.951212 2.849014 6.907161 6.508421 6.464933 5.572978 6.069525 6.140502 3.155179 2.184561 2.206118 1.103298 4.259856 5.458506 8.191012 4.743479 8.873520 7.462860 7.508771 6.421326 5.952936 4.486933 5.697424 7.148058 5.208583 6.841172 3.966044 3.839625 2.430508 3.080122 3.003378 2.339190 0.000000 9.771684 3.316588 7.885742 7.178414 7.002694 6.320873 7.158031 7.345076 3.302872 2.207870 2.237884 1.103878 4.583250 6.060957 9.183918 5.252236 10.070274 8.012632 8.061305 6.673568 6.563936 5.232092 6.928013 8.194587 6.487461 8.183777 3.634605 4.269656 2.783101 2.422901 2.411064 2.924708 1.785159 0.000000 6.585815 2.162062 5.631315 4.664320 5.356821 5.714631 6.530770 5.971694 2.781899 2.804322 4.063744 4.092044 1.123843 3.240370 6.493298 2.119353 7.661928 4.976782 6.370489 5.006525 6.495336 4.938657 6.974205 7.445694 5.239463 6.872736 2.513426 3.300822 3.286025 2.571643 4.570125 4.877310 4.811951 4.721141 0.000000 6.141917 2.105088 5.181995 4.660382 5.693541 5.912608 6.313222 5.405320 2.671773 3.431814 4.125542 4.458686 1.107924 3.234571 5.896646 2.112448 6.807981 5.045317 6.671900 5.685945 6.863112 5.178133 6.687154 7.254103 4.547584 6.102033 2.901447 2.590558 3.839605 3.741307 4.860393 4.579674 4.898907 5.369800 1.787449 0.000000 2.512341 8.393849 3.387430 4.613641 5.605995 6.092745 5.169446 4.061393 9.630592 9.039098 10.577201 10.149344 7.604880 5.494658 2.132691 6.405381 1.099729 4.480925 5.367443 6.547303 6.931312 6.653400 5.897862 4.931532 4.744571 3.575458 10.190799 9.501628 8.399888 9.599823 11.602117 10.672855 9.882523 11.041265 8.324824 7.449223 0.000000 3.172094 8.045275 2.840503 4.255538 4.863544 4.976878 3.794420 2.972716 9.371370 8.473101 10.090287 9.466063 7.513233 5.258437 2.197348 6.240514 1.105350 4.482973 4.595261 5.930947 5.698489 5.632417 4.398203 3.421355 3.865556 2.292793 10.041982 9.357095 7.693073 9.124109 11.148777 10.142021 9.055997 10.300968 8.319854 7.549851 1.791495 0.000000 3.178839 7.153950 2.827634 4.235580 5.281007 5.401582 4.323793 2.967362 8.338348 7.861116 9.180304 8.810758 6.584823 4.786754 2.194750 5.515990 1.105170 4.496503 5.349041 6.265610 6.334773 5.745466 4.840002 4.398995 3.397145 2.308750 9.026880 8.152526 7.266556 8.567216 10.241105 9.160822 8.451206 9.756962 7.465087 6.397367 1.792751 1.789453 0.000000 C14H22N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,6,7,11,12,16,5,14,9,10,13,8,15,4,2,3,1/E:(4,5)(9,10)/CRV:6.2,8.2,13.3,17.1/rA:39O1NNCCCCCCCCCCC2C3C2CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s2;s2;s9;s10s11;s2;s4;s1s3;s13s14;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8531327 0.2006580 0.1866290 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= 10731 NPrTT= 53724 LenC2= 9522 LenP2D= 30521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.10D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.003770283190 -729.960489614101 0.043280669089 -730.215874926455 -0.255385312354 -730.087121843339 0.128753083116 -730.324771093863 -0.237649250525 -730.360268373701 -0.035497279838 -730.362752076735 -0.002483703033 -730.363486918516 -0.000734841781 -730.363554672063 -0.000067753548 -730.363561722414 -0.000007050350 -730.363588614914 -0.000026892500 -730.363588788192 -0.000000173278 -730.363588899424 -0.000000111233 -730.363589047591 -0.000000148166 -730.363589099212 -0.000000051621 -730.363589100331 -0.000000001119 -730.363589100633 -0.000000000301 -730.363589100667 -0.000000000034 -730.363589101 18 7.265459000331e+02 -4.091979073290e+03 1.438448845574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.36D+02 6.00D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.19D+02 2.26D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.49D-01 4.62D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 5.51D-05 4.27D-04. 56 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 5.08D-09 8.14D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.06D-13 5.89D-08. 1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 2.62D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 528 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.833 3.460 151.761 2.229 2.180 136.591 314.904 2.835 247.811 17.282 13.446 232.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2705.600S 2017-07-20T11:31:31.000+02:00 -18.71918 -14.02401 -13.98976 -9.99075 -9.95221 -9.94341 -9.93407 -9.91784 -9.91460 -9.90345 -9.90192 -9.90054 -9.90026 -9.89805 -9.89609 -9.89505 -9.89376 -0.93387 -0.85283 -0.84985 -0.73222 -0.72101 -0.70898 -0.66932 -0.66509 -0.65250 -0.62544 -0.59963 -0.57559 -0.53174 -0.52107 -0.51849 -0.49677 -0.45477 -0.44441 -0.43771 -0.42987 -0.41616 -0.41022 -0.40466 -0.39690 -0.38827 -0.38498 -0.37390 -0.37128 -0.36197 -0.34205 -0.33929 -0.33123 -0.33017 -0.32496 -0.32213 -0.31348 -0.30197 -0.29914 -0.29190 -0.29078 -0.28623 -0.27748 -0.22959 -0.22395 -0.19676 -0.18975 -0.16591 -0.01456 0.00806 0.01657 0.07255 0.08033 0.08529 0.08931 0.09468 0.09578 0.09994 0.10725 0.10886 0.11509 0.12133 0.12779 0.13497 0.13875 0.14660 0.14830 0.14951 0.15557 0.16326 0.16597 0.17089 0.17192 0.18071 0.18418 0.18688 0.19391 0.19789 0.20487 0.20766 0.20902 0.21463 0.22136 0.23040 0.23273 0.23985 0.24751 0.25552 0.26114 0.26391 0.26964 0.27557 0.27959 0.28316 0.29188 0.29809 0.30075 0.30711 0.31190 0.31850 0.32608 0.33518 0.33932 0.34655 0.35296 0.36903 0.37971 0.38640 0.39022 0.40380 0.41199 0.42241 0.42469 0.43535 0.44115 0.44754 0.44952 0.45898 0.46105 0.47516 0.48886 0.49506 0.50780 0.51650 0.52177 0.55110 0.58372 0.59841 0.62146 0.64122 0.64449 0.66706 0.69589 0.73941 0.75135 0.76442 0.78941 0.83415 0.84072 0.85302 0.86569 0.87276 0.88827 0.89451 0.90905 0.92778 0.94564 0.95803 0.96307 0.98106 0.98787 1.00000 1.01890 1.02972 1.03672 1.05514 1.06078 1.07581 1.08773 1.09739 1.09990 1.12311 1.13194 1.13857 1.14358 1.15472 1.15662 1.17662 1.19266 1.23181 1.25487 1.28419 1.29958 1.31049 1.34207 1.36565 1.47081 1.49437 1.51987 1.55653 1.68430 22.38117 22.42589 22.50971 22.51409 22.58384 22.58680 22.59938 22.61911 22.62991 22.64963 22.66518 22.67743 22.68536 22.87974 31.50767 31.53699 41.56455 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296515 -0.074801 -0.127110 -0.159982 -0.413890 -0.424660 -0.359480 -0.410037 -0.381235 -0.347208 -0.436636 -0.445019 -0.434111 0.051274 0.226135 -0.086077 -0.801432 0.293958 0.214508 0.216448 0.219923 0.216451 0.202525 0.201060 0.240367 0.230860 0.179160 0.229470 0.230879 0.177621 0.211912 0.228460 0.226811 0.205570 0.215418 0.244978 0.265915 0.231203 0.237289 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 O N N C C C C C C C C C C C C C C -0.296515 -0.074801 -0.127110 0.133976 0.017066 0.011713 0.044106 0.061190 0.027395 0.061292 0.003736 -0.012638 0.026285 0.051274 0.226135 -0.086077 -0.067026 0.00000 1.14809406e+00 1.17055860e+00 7.56409554e-01 2.05832727e+02 3.46033634e+00 1.51761493e+02 2.22902675e+00 2.17991806e+00 1.36591414e+02 -11.2222 -0.0005 -0.0005 0.0007 1.2000 5.6380 9.5580 27.9518 34.1361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.2664 27.9197 33.9867 49.9621 68.0297 88.7333 93.8921 110.1987 168.3597 173.6015 193.0432 241.2784 243.1426 292.9658 305.8020 314.6783 324.5907 354.3411 385.5022 409.8159 447.4206 501.2861 537.7487 563.5303 578.7771 605.5704 622.8160 639.9101 724.5822 756.8930 776.6184 817.6902 838.1917 842.8641 863.6965 894.8441 896.9131 910.9676 939.1304 944.7422 971.5654 978.9615 991.6151 1028.9617 1031.0952 1042.6109 1057.0072 1080.5805 1091.7879 1095.5212 1115.9025 1117.9412 1131.6033 1154.6995 1176.3520 1184.1104 1190.2028 1219.2929 1225.1381 1226.7219 1251.2329 1256.4824 1258.4964 1283.0829 1283.9283 1292.9552 1314.4646 1315.9162 1333.3998 1337.4113 1341.7525 1348.6175 1355.8408 1371.8757 1375.2400 1409.3055 1450.6961 1451.5786 1453.8259 1460.5451 1465.9722 1466.3770 1471.2755 1478.4684 1480.2364 1486.4990 1495.2182 1584.5559 2275.0809 2808.7823 2831.6949 2846.9276 2970.7588 2978.9654 2981.3319 2989.4474 2993.7186 2998.4907 3009.6014 3012.4895 3023.8478 3032.8378 3038.8048 3048.1414 3050.7291 3063.4594 3068.3799 3075.8555 3093.0850 3094.0169 3130.6895 3.5500 4.6621 3.3368 3.0943 2.3266 2.7405 3.7438 2.9263 2.6553 1.1045 2.7564 2.7565 3.6078 3.6987 2.7751 3.0108 2.3105 3.7756 2.6457 3.6970 3.4814 2.3722 3.6293 4.5098 3.5494 2.9862 2.9922 3.7000 3.0636 1.4954 2.8843 1.8790 1.9828 2.1127 2.0184 2.7224 2.5043 1.5815 2.5975 1.9011 1.6643 1.9508 1.7254 1.7522 1.9508 1.9564 2.5744 1.7183 1.5379 1.5926 2.4253 3.0494 2.9242 1.8382 1.6663 1.2650 1.3257 1.6809 1.2718 1.9264 1.5288 1.3220 1.3438 1.2683 1.2054 1.3188 1.4644 1.3922 1.3717 1.4619 1.4011 1.4151 1.3932 1.4954 1.2180 2.9938 1.0794 1.0881 1.0891 1.0842 1.0995 1.0820 1.0676 1.0799 1.0869 1.0825 1.1044 6.7083 11.8307 1.0709 1.0714 1.0708 1.0707 1.0595 1.0631 1.0382 1.0634 1.0844 1.0811 1.0597 1.0681 1.0833 1.0979 1.1018 1.0879 1.1033 1.1046 1.0984 1.1054 1.0930 1.0980 0.0000 0.0021 0.0023 0.0046 0.0063 0.0127 0.0194 0.0209 0.0443 0.0196 0.0605 0.0945 0.1257 0.1870 0.1529 0.1757 0.1434 0.2793 0.2317 0.3658 0.4106 0.3512 0.6183 0.8438 0.7005 0.6452 0.6839 0.8927 0.9477 0.5048 1.0249 0.7402 0.8208 0.8843 0.8871 1.2844 1.1869 0.7733 1.3497 0.9997 0.9256 1.1016 0.9996 1.0931 1.2219 1.2530 1.6947 1.1821 1.0801 1.1261 1.7794 2.2454 2.2062 1.4441 1.3585 1.0450 1.1065 1.4723 1.1247 1.7080 1.4102 1.2297 1.2540 1.2303 1.1708 1.2990 1.4908 1.4203 1.4369 1.5406 1.4861 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