Gaussian 09 GINC-KIMIK2035 CBGUSER 000074511 EM64L-G09RevD.01 6-Jun-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 271.63699999999983 0 1 AuxInfo=1/0/N:20,10,8,9,6,7,19,17,15,14,5,18,12,13,16,11,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:39ClO1N2NCCCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s4s12;s3;s12;s2s4s14;s13;s1s15;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6027.inp" -scrdir="/scratch/" chk=000074511.chk nprocshared=4 mem=7GB #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 000074511 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 35 16 14 14 12 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 34.9688527 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 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 3 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 17 17 18 19 20 20 20 18 16 11 14 13 16 20 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 15 17 16 32 33 18 34 19 35 19 36 37 38 39 1.7202 1.2339 1.2885 1.4479 1.439 1.3994 1.4634 1.5303 1.5303 1.4999 1.096 1.5264 1.0977 1.0968 1.5264 1.0971 1.0977 1.5258 1.0959 1.0971 1.5257 1.0969 1.0958 1.0957 1.0969 1.4881 1.4107 1.4058 1.4098 1.5068 1.0957 1.0956 1.3915 1.0878 1.3971 1.0872 1.3876 1.0872 1.0944 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 16 6 6 6 7 7 11 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 3 3 5 11 11 13 4 4 12 3 3 3 16 16 32 12 12 18 2 2 4 13 13 19 1 1 15 17 17 18 4 4 4 37 37 38 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 16 20 20 7 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 12 12 13 15 15 12 17 17 16 32 33 32 33 33 18 34 34 4 14 14 19 35 35 15 19 19 18 36 36 37 38 39 38 39 39 117.2474 124.155 117.9701 117.8354 111.4643 109.9213 108.3855 109.9314 106.2775 110.8013 111.6836 110.668 110.1588 108.5776 109.4021 106.1845 111.6944 109.9542 110.6904 109.5005 108.6286 106.2116 111.6499 109.6663 109.3941 109.6562 109.4407 106.9161 111.652 109.4125 109.6597 109.4331 109.6638 106.9017 111.5725 109.6733 109.4284 109.6687 109.4208 106.9651 116.8472 125.2522 117.9005 122.6869 116.6857 120.5259 123.2502 119.2831 117.4539 106.8661 113.8847 109.0264 112.0749 108.5655 106.3077 120.6321 120.6979 118.6649 124.3605 119.3053 116.2769 121.6413 121.3396 116.9894 120.187 120.1634 119.6474 120.0495 119.0823 120.8665 109.0484 111.0509 110.2792 107.8565 110.7556 107.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 11 11 11 16 16 20 20 13 13 20 20 13 13 13 16 16 16 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 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 3 3 5 5 11 11 15 15 11 11 13 13 4 4 12 12 3 3 32 32 33 33 12 12 34 34 13 13 35 35 1 1 15 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 14 14 14 13 13 13 13 16 16 16 16 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 5 12 16 32 33 12 17 12 17 2 14 2 14 37 38 39 37 38 39 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 12 3 12 3 12 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 13 15 13 15 4 17 4 17 18 34 18 34 19 35 19 35 2 4 2 4 2 4 1 19 1 19 18 36 18 36 17 36 17 36 179.6238 -0.2617 73.9477 -50.3674 -168.8925 30.6969 -150.635 -151.6435 27.0245 -173.6168 9.1636 8.7207 -168.4989 -79.5644 161.7185 42.2564 98.2455 -20.4716 -139.9337 54.0315 -67.0612 175.8204 176.1798 55.087 -62.0313 -62.588 176.3192 59.2009 -54.0205 -175.7997 67.1601 -176.1629 62.0579 -54.9823 63.876 -57.9032 -174.9434 -61.4146 118.4797 61.6393 -118.4664 178.8131 -1.2926 -54.3792 -176.1273 66.9108 67.9205 -53.8275 -170.7894 -176.6036 61.6484 -55.3135 54.3533 -66.941 176.1077 176.3938 55.0995 -61.8518 -68.0165 170.6891 53.7378 54.5483 176.2654 -66.6895 176.3022 -61.9807 55.0643 -66.7147 55.0024 172.0475 -54.5325 -176.2522 66.7097 66.7499 -54.9699 -172.0079 -176.2845 61.9957 -55.0423 -44.5231 139.1285 135.5924 -40.756 5.0757 -173.6151 -178.7121 2.5971 175.0973 -5.736 -1.335 177.8317 179.052 1.0931 -2.2032 179.8378 104.4168 -78.2152 -130.1665 47.2015 -13.0468 164.3212 -179.9055 -0.4437 0.9112 -179.627 0.4995 -179.0278 178.5432 -0.9841 -179.678 -0.1593 0.8601 -179.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13203 NPrTT= 66179 LenC2= 11800 LenP2D= 37974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00525 0.00590 0.00600 0.00694 0.00949 0.01284 0.01592 0.01710 0.01750 0.01905 0.01932 0.02010 0.02042 0.02066 0.02140 0.02186 0.02209 0.02225 0.02373 0.02810 0.03728 0.03756 0.03970 0.04020 0.04236 0.04832 0.04886 0.04945 0.05349 0.05555 0.05702 0.06120 0.06578 0.07183 0.07330 0.07727 0.08065 0.08092 0.08147 0.08151 0.08160 0.08183 0.08451 0.08581 0.11626 0.12055 0.12058 0.12117 0.13975 0.15361 0.15847 0.15946 0.15998 0.16005 0.16014 0.16079 0.17212 0.19061 0.21104 0.21650 0.21876 0.22991 0.23751 0.24326 0.24815 0.24929 0.25048 0.25634 0.26980 0.28005 0.28112 0.28357 0.29065 0.29643 0.29953 0.30194 0.31193 0.33052 0.33776 0.33935 0.33968 0.34009 0.34018 0.34031 0.34038 0.34089 0.34104 0.34144 0.34158 0.34181 0.34237 0.34263 0.34296 0.34388 0.34824 0.35118 0.35154 0.35351 0.36801 0.37392 0.38725 0.39991 0.41506 0.43609 0.44138 0.45509 0.47103 0.48539 0.67729 0.92243 RFO step: Lambda=-1.26901144D-07. 1 2 3 0.00161683 0.00000116 0.00000000 0.00000071 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.44357 2.38379 2.48375 2.80067 2.70405 2.67234 2.80271 2.94490 2.94133 2.89747 2.09524 2.92176 2.09225 2.09587 2.92137 2.09343 2.09049 2.92321 2.09253 2.09825 2.92377 2.09827 2.09260 2.09254 2.09635 2.82768 2.71497 2.68983 2.69081 2.89444 2.10153 2.07778 2.64617 2.06641 2.65630 2.06684 2.66359 2.06640 2.09070 2.08006 2.08156 2.06815 2.16784 2.07488 2.03078 1.92140 1.93753 1.89309 1.92976 1.87808 1.90252 1.94752 1.88061 1.92425 1.92402 1.92169 1.86349 1.94468 1.91506 1.88396 1.92358 1.92793 1.86661 1.94304 1.91461 1.91045 1.92581 1.90485 1.86329 1.94650 1.91140 1.91296 1.90535 1.92361 1.86205 1.93721 1.92379 1.90538 1.92414 1.90502 1.86678 2.03896 2.16610 2.07801 2.14452 2.06751 2.07095 2.14209 2.06148 2.07728 1.92944 1.95411 1.89962 1.90181 1.86901 1.90783 2.10657 2.08502 2.09156 2.11914 2.15152 2.01246 2.12423 2.08658 2.07227 2.08423 2.08096 2.11798 2.06904 2.10637 2.10775 1.95574 1.87879 1.91258 1.87699 1.91407 1.92518 3.10533 -0.01929 1.26922 -0.85476 -2.96580 0.80188 -2.41394 -2.49446 0.57291 3.03418 -0.11893 0.04378 -3.10934 -1.44939 2.77351 0.67949 1.54947 -0.51082 -2.60484 0.97067 -1.14376 3.11188 3.11331 0.99887 -1.02867 -1.08000 3.08875 1.06121 -0.96897 -3.10421 1.15076 -3.11617 1.03177 -0.99644 1.09099 -1.04425 -3.07246 -1.15821 1.96730 0.97958 -2.17809 3.04072 -0.11694 -0.97644 -3.11311 1.13102 1.11254 -1.02413 -3.06318 -3.11912 1.02740 -1.01166 0.97700 -1.13397 3.11206 3.10734 0.99637 -1.04079 -1.11694 3.05527 1.01812 0.96449 3.10143 -1.13614 3.09469 -1.05156 0.99405 -1.14625 0.99068 3.03630 -0.96639 -3.10312 1.13446 1.14811 -0.98863 -3.03423 -3.09532 1.05114 -0.99447 -0.71224 2.45196 2.44668 -0.67231 -0.03586 -3.10258 3.08309 0.01637 3.12480 -0.02601 0.00484 3.13721 -3.09316 0.06424 -0.02296 3.13444 1.94502 -1.18481 -2.18362 0.96973 -0.12190 3.03146 3.12572 -0.02064 -0.00663 3.13021 0.00773 -3.12701 3.13364 -0.00110 -3.13206 0.00268 0.01429 -3.13416 0.00007 -0.00008 0.00004 0.00010 -0.00005 0.00004 0.00004 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 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0.00023 0.00049 0.00019 -0.00015 -0.00025 0.00014 0.00003 0.00003 0.00034 -0.00028 0.00004 -0.00037 -0.00041 -0.00047 -0.00010 -0.00014 -0.00020 0.00014 0.00013 0.00013 -0.00008 -0.00009 -0.00009 -0.00002 -0.00003 -0.00003 -0.00013 -0.00015 -0.00022 -0.00003 -0.00006 -0.00012 0.00006 0.00003 -0.00003 0.00073 0.00134 0.00057 0.00118 0.00056 0.00117 -0.00011 -0.00010 -0.00008 -0.00024 -0.00022 -0.00021 -0.00005 -0.00004 -0.00002 0.00005 0.00008 0.00011 0.00010 0.00013 0.00015 0.00026 0.00029 0.00032 0.00002 0.00005 0.00007 0.00000 0.00002 0.00004 0.00000 0.00002 0.00005 0.00001 -0.00002 -0.00004 -0.00006 -0.00010 -0.00011 -0.00002 -0.00005 -0.00007 0.00017 0.00008 -0.00049 -0.00057 -0.00010 0.00000 -0.00001 0.00009 0.00013 0.00009 0.00004 0.00001 -0.00001 -0.00002 -0.00011 -0.00011 -0.00006 -0.00038 -0.00031 -0.00064 0.00011 -0.00021 -0.00022 -0.00015 -0.00018 -0.00012 0.00000 -0.00008 0.00001 -0.00007 0.00019 0.00027 0.00013 0.00021 0.00005 -0.00013 0.00003 0.00021 -0.00005 -0.00002 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0.00020 0.00013 -0.00009 -0.00017 0.00010 -0.00018 0.00038 0.00010 -0.00136 -0.00141 -0.00138 -0.00162 -0.00167 -0.00164 -0.00008 -0.00012 -0.00010 -0.00001 -0.00004 -0.00002 0.00011 0.00007 0.00009 0.00012 0.00008 0.00007 -0.00004 -0.00007 -0.00008 -0.00005 -0.00009 -0.00010 0.00070 0.00104 0.00081 0.00115 0.00069 0.00104 -0.00006 -0.00008 -0.00008 0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00014 0.00012 0.00017 0.00020 0.00019 0.00023 0.00016 0.00015 0.00019 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00002 0.00016 -0.00039 -0.00021 0.00001 0.00009 -0.00016 -0.00009 -0.00014 -0.00010 0.00003 0.00006 0.00013 0.00012 0.00005 0.00004 -0.00014 0.00015 -0.00013 0.00016 -0.00013 0.00015 0.00004 0.00006 0.00000 0.00003 0.00004 0.00001 0.00005 0.00002 -0.00007 -0.00004 -0.00010 -0.00006 0.00031 -0.00002 0.00012 0.00037 -0.00030 0.00016 0.00021 -0.00007 0.00016 0.00004 -0.00003 -0.00007 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00021 0.00006 0.00003 0.00008 -0.00013 -0.00008 -0.00004 -0.00011 0.00001 -0.00009 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00015 0.00003 0.00021 -0.00024 -0.00002 0.00015 0.00004 -0.00018 -0.00003 0.00004 -0.00006 -0.00007 -0.00006 0.00011 0.00005 0.00004 -0.00001 0.00006 -0.00021 0.00002 0.00000 0.00014 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00007 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00004 0.00003 -0.00013 0.00008 0.00006 -0.00002 0.00000 0.00002 0.00002 0.00005 -0.00008 -0.00022 -0.00012 -0.00011 0.00008 0.00013 0.00026 -0.00005 -0.00004 0.00009 -0.00012 0.00019 -0.00007 0.00008 -0.00020 0.00013 -0.00005 -0.00007 0.00012 -0.00009 0.00010 -0.00001 -0.00019 0.00003 -0.00015 0.00015 0.00010 0.00007 0.00077 -0.00024 0.00028 0.00041 0.00024 0.00006 -0.00012 0.00004 -0.00014 0.00012 0.00016 0.00010 0.00014 -0.00173 -0.00182 -0.00184 -0.00172 -0.00181 -0.00184 0.00006 0.00001 0.00003 -0.00008 -0.00013 -0.00011 0.00008 0.00004 0.00006 -0.00001 -0.00007 -0.00015 -0.00006 -0.00013 -0.00021 0.00001 -0.00005 -0.00013 0.00143 0.00238 0.00138 0.00233 0.00125 0.00221 -0.00017 -0.00018 -0.00017 -0.00023 -0.00024 -0.00023 -0.00009 -0.00009 -0.00008 -0.00002 0.00002 0.00005 0.00007 0.00011 0.00014 0.00025 0.00029 0.00032 0.00017 0.00017 0.00024 0.00020 0.00020 0.00027 0.00016 0.00017 0.00024 -0.00005 -0.00009 -0.00010 -0.00013 -0.00016 -0.00017 -0.00010 -0.00013 -0.00014 0.00015 0.00024 -0.00087 -0.00078 -0.00009 0.00008 -0.00018 0.00000 -0.00001 -0.00001 0.00007 0.00007 0.00011 0.00010 -0.00005 -0.00007 -0.00020 -0.00024 -0.00044 -0.00048 -0.00002 -0.00006 -0.00018 -0.00009 -0.00018 -0.00009 0.00004 -0.00007 0.00005 -0.00006 0.00012 0.00023 0.00004 0.00015 3.44388 2.38377 2.48387 2.80104 2.70375 2.67250 2.80291 2.94482 2.94149 2.89752 2.09521 2.92169 2.09222 2.09584 2.92137 2.09340 2.09050 2.92316 2.09253 2.09824 2.92378 2.09827 2.09260 2.09252 2.09633 2.82747 2.71503 2.68985 2.69090 2.89430 2.10144 2.07774 2.64605 2.06643 2.65621 2.06687 2.66360 2.06638 2.09066 2.08004 2.08152 2.06800 2.16787 2.07509 2.03054 1.92137 1.93769 1.89314 1.92958 1.87804 1.90256 1.94747 1.88054 1.92419 1.92413 1.92173 1.86353 1.94467 1.91512 1.88375 1.92360 1.92793 1.86675 1.94305 1.91464 1.91045 1.92580 1.90485 1.86327 1.94646 1.91136 1.91298 1.90536 1.92367 1.86204 1.93717 1.92384 1.90539 1.92414 1.90497 1.86680 2.03882 2.16618 2.07807 2.14449 2.06751 2.07097 2.14211 2.06153 2.07720 1.92922 1.95398 1.89951 1.90189 1.86913 1.90809 2.10652 2.08498 2.09165 2.11902 2.15171 2.01239 2.12431 2.08638 2.07240 2.08419 2.08088 2.11810 2.06895 2.10647 2.10775 1.95554 1.87882 1.91243 1.87713 1.91416 1.92526 3.10610 -0.01953 1.26950 -0.85435 -2.96556 0.80193 -2.41406 -2.49442 0.57277 3.03430 -0.11877 0.04388 -3.10920 -1.45112 2.77169 0.67765 1.54774 -0.51263 -2.60667 0.97073 -1.14376 3.11191 3.11322 0.99874 -1.02878 -1.07991 3.08879 1.06127 -0.96898 -3.10429 1.15061 -3.11623 1.03164 -0.99664 1.09101 -1.04431 -3.07259 -1.15679 1.96968 0.98096 -2.17576 3.04198 -0.11474 -0.97661 -3.11329 1.13085 1.11231 -1.02436 -3.06341 -3.11921 1.02730 -1.01174 0.97698 -1.13395 3.11211 3.10740 0.99648 -1.04065 -1.11670 3.05556 1.01843 0.96466 3.10160 -1.13591 3.09489 -1.05136 0.99432 -1.14609 0.99085 3.03653 -0.96644 -3.10321 1.13437 1.14798 -0.98879 -3.03440 -3.09541 1.05101 -0.99461 -0.71208 2.45220 2.44581 -0.67310 -0.03595 -3.10250 3.08291 0.01636 3.12479 -0.02602 0.00491 3.13728 -3.09304 0.06434 -0.02301 3.13437 1.94483 -1.18504 -2.18406 0.96925 -0.12191 3.03140 3.12553 -0.02073 -0.00680 3.13012 0.00777 -3.12708 3.13370 -0.00115 -3.13193 0.00291 0.01432 -3.13402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.006744 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.308761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 17 17 18 19 20 20 20 18 16 11 14 13 16 20 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 15 17 16 32 33 18 34 19 35 19 36 37 38 39 1.8223 1.2614 1.3143 1.4821 1.4309 1.4141 1.4831 1.5584 1.5565 1.5333 1.1088 1.5461 1.1072 1.1091 1.5459 1.1078 1.1062 1.5469 1.1073 1.1103 1.5472 1.1104 1.1074 1.1073 1.1093 1.4963 1.4367 1.4234 1.4239 1.5317 1.1121 1.0995 1.4003 1.0935 1.4057 1.0937 1.4095 1.0935 1.1064 1.1007 1.1015 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 13 16 6 6 6 7 7 11 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 3 3 5 11 11 13 4 4 12 3 3 3 16 16 32 12 12 18 2 2 4 13 13 19 1 1 15 17 17 18 4 4 4 37 37 38 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 16 20 20 7 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 12 12 13 15 15 12 17 17 16 32 33 32 33 33 18 34 34 4 14 14 19 35 35 15 19 19 18 36 36 37 38 39 38 39 39 118.4963 124.2083 118.8818 116.3552 110.0878 111.0125 108.4663 110.5671 107.6059 109.0065 111.585 107.751 110.2517 110.2382 110.1045 106.77 111.4217 109.7251 107.9428 110.2127 110.4624 106.9491 111.328 109.6992 109.4607 110.3409 109.1399 106.7588 111.5265 109.5154 109.6046 109.1687 110.2145 106.6876 110.994 110.2251 109.1702 110.2452 109.1494 106.9583 116.8236 124.1083 119.0612 122.8717 118.4593 118.6567 122.7328 118.114 119.0192 110.5487 111.962 108.8404 108.9655 107.0861 109.3105 120.6974 119.4629 119.8376 121.4178 123.273 115.3057 121.7094 119.5521 118.7324 119.4178 119.2301 121.3515 118.5473 120.686 120.7655 112.0554 107.6466 109.5827 107.5435 109.6679 110.3048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 14 14 11 11 11 16 16 20 20 13 13 20 20 13 13 13 16 16 16 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 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 3 3 5 5 11 11 15 15 11 11 13 13 4 4 12 12 3 3 32 32 33 33 12 12 34 34 13 13 35 35 1 1 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 11 11 14 14 14 13 13 13 13 16 16 16 16 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 5 12 16 32 33 12 17 12 17 2 14 2 14 37 38 39 37 38 39 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 12 3 12 3 12 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 13 15 13 15 4 17 4 17 18 34 18 34 19 35 19 35 2 4 2 4 2 4 1 19 1 19 18 36 18 36 17 36 17 177.9226 -1.1052 72.7211 -48.9743 -169.9279 45.9442 -138.3085 -142.9221 32.8252 173.8458 -6.8144 2.5083 -178.1519 -83.0441 158.9104 38.9321 88.7778 -29.2677 -149.2461 55.6154 -65.5329 178.2977 178.3794 57.231 -58.9384 -61.8793 176.9723 60.803 -55.5178 -177.8584 65.9337 -178.5432 59.1163 -57.0916 62.5093 -59.8313 -176.0392 -66.3608 112.7182 56.1258 -124.7952 174.2206 -6.7003 -55.9461 -178.3681 64.8025 63.744 -58.6781 -175.5074 -178.7125 58.8654 -57.964 55.978 -64.9716 178.3079 178.0372 57.0876 -59.6329 -63.9961 175.0543 58.3338 55.2613 177.6987 -65.0963 177.3125 -60.25 56.955 -65.6755 56.762 173.967 -55.37 -177.7958 64.9998 65.7817 -56.6441 -173.8484 -177.3485 60.2257 -56.9787 -40.8082 140.4867 140.1844 -38.5206 -2.0544 -177.7649 176.6482 0.9377 179.0378 -1.4904 0.2772 179.7491 -177.2248 3.6808 -1.3155 179.59 111.4417 -67.8844 -125.1123 55.5616 -6.9841 173.6898 179.0903 -1.1825 -0.3796 179.3476 0.4429 -179.1645 179.5445 -0.0628 -179.4536 0.1534 0.8186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63699999999983 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97442 1.00966 1.08829 0.92287 1.80332 1.78340 1.80229 0.22691 0.22825 0.22749 0.93498 0.68436 0.91625 0.94576 0.52830 0.95505 1.13248 0.85921 0.97366 0.84253 1.11234 1.06011 1.22404 0.38814 0.20900 0.41278 1.15976 0.83020 0.88466 0.77930 1.06214 0.98607 0.87384 0.14648 0.08107 0.18273 1.15916 0.83102 0.81861 0.72336 1.07665 0.95215 1.06276 0.27203 0.05967 0.23757 1.17422 0.81394 0.72422 0.61128 0.87246 0.90868 0.88599 0.00458 0.10512 0.02124 1.17425 0.81416 0.72399 0.62764 0.86716 0.93090 0.88285 0.07466 0.22677 0.14687 1.17425 0.81415 0.72259 0.63351 0.88107 0.90239 0.89739 0.11206 0.17753 0.16308 1.17425 0.81422 0.72405 0.60587 0.88131 0.89629 0.90200 0.10350 0.16509 0.14756 1.17425 0.81422 0.72424 0.60635 0.86987 0.91796 0.89159 0.07331 0.19969 0.14596 1.17425 0.81427 0.72482 0.60378 0.89812 0.90274 0.87821 0.14655 0.16313 0.08983 1.17440 0.81371 0.76762 0.40660 0.92064 0.86025 0.79069 0.04711 0.05339 0.12231 1.17427 0.81373 0.74956 0.45000 0.90080 0.92189 0.81299 -0.14917 -0.15000 0.18080 1.17433 0.81383 0.75694 0.35505 0.93353 0.81968 0.83533 -0.09532 -0.03127 0.17937 1.17419 0.81410 0.73569 0.67927 0.83992 0.96489 0.90159 0.13310 0.23967 0.14165 1.17432 0.81388 0.74872 0.55974 0.92883 0.91845 0.79223 0.15210 0.03231 0.22336 1.17449 0.81401 0.79268 0.24540 0.79023 0.86324 0.85333 0.12727 0.06226 0.14457 1.17431 0.81400 0.74965 0.53948 0.91710 0.92215 0.80348 0.15274 0.01587 0.24771 1.17432 0.81390 0.74527 0.65145 0.95944 0.80309 0.85365 0.05981 -0.06076 0.23146 1.17434 0.81400 0.75155 0.53165 0.91538 0.93266 0.78663 0.07148 0.06761 0.19260 1.17419 0.81434 0.73416 0.71060 0.86874 0.97798 0.86806 0.13824 0.23349 0.14919 0.52326 0.23486 0.51443 0.24062 0.52127 0.28269 0.51988 0.27817 0.51439 0.24158 0.51964 0.27413 0.51964 0.28501 0.51969 0.28410 0.51962 0.27161 0.52028 0.27573 0.51816 0.27951 0.51429 0.25012 0.51439 0.21089 0.51558 0.20770 0.51831 0.22711 0.51524 0.22532 0.51592 0.25182 0.50612 0.20619 0.51417 0.24583 1.7698 -2.7715 -1.1634 3.4881 -111.2731 -147.0114 -122.4147 0.2616 -3.8693 -1.5493 15.6266 -20.1117 4.4851 0.2616 -3.8693 -1.5493 47.7508 35.0168 5.2132 -22.0582 25.4979 -20.3798 6.7379 41.3991 -6.6491 0.8195 -4518.9875 -3835.7330 -683.0458 81.6580 -77.9415 29.7121 24.2420 -2.8525 40.7380 -1359.2084 -893.1876 -668.5578 3.7524 -24.5092 59.0587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:20,10,8,9,6,7,19,17,15,14,5,18,12,13,16,11,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:39ClO1N2NCCCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s4s12;s3;s12;s2s4s14;s13;s1s15;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.244121 0.000000 6.411917 3.411366 0.000000 6.078498 2.334696 3.046405 0.000000 5.547007 5.465698 2.428412 4.369819 0.000000 5.978462 6.431196 3.055114 5.570323 1.558373 0.000000 6.902926 5.475651 2.956319 4.785090 1.556486 2.552912 0.000000 6.746868 7.761188 4.468510 6.902124 2.567454 1.546130 2.985803 0.000000 7.576171 6.989574 4.399716 6.284924 2.563230 2.980662 1.545920 2.549829 0.000000 7.890140 7.767012 4.777660 7.167640 3.005167 2.554049 2.557138 1.546897 1.547192 0.000000 5.289911 4.181489 1.314346 3.023374 1.533276 2.548140 2.539758 3.923738 3.916204 4.414438 0.000000 4.127346 4.378259 2.484403 2.516921 2.611297 3.639083 3.726733 4.950378 5.013428 5.614219 1.496344 0.000000 4.649985 3.655779 3.119550 1.430924 3.855199 4.994893 4.665621 6.317081 6.058988 6.835759 2.576198 1.436699 0.000000 6.708065 2.461158 1.482051 2.489481 3.806953 4.405383 4.358683 5.883400 5.847055 6.254049 2.404725 2.861336 2.884381 0.000000 2.790715 5.770138 3.650935 3.792154 3.043166 3.769043 4.404241 4.892561 5.395026 5.830679 2.508991 1.423396 2.459991 4.113379 0.000000 7.022843 1.261446 2.477106 1.414141 4.465792 5.441342 4.748434 6.832482 6.293888 7.018339 3.067963 3.143180 2.514480 1.531671 4.523856 0.000000 4.099722 4.685673 4.506897 2.448542 4.995997 6.091261 5.892799 7.350035 7.185426 7.978642 3.859852 2.465043 1.423918 4.151620 2.810127 3.678441 0.000000 1.822257 6.437181 4.867695 4.256397 4.402170 5.136593 5.685797 6.178657 6.640482 7.141627 3.804981 2.453958 2.827807 5.051879 1.400291 5.228794 2.419965 0.000000 2.795679 6.001875 5.237206 3.753210 5.236147 6.168658 6.341129 7.310080 7.454894 8.129016 4.355498 2.860470 2.471328 5.091779 2.449763 4.908775 1.405654 1.409510 0.000000 6.859046 2.742262 4.416644 1.483128 5.551459 6.881737 5.738137 8.115764 7.171703 8.239109 4.360837 3.768555 2.509446 3.847079 4.894642 2.462040 2.909523 5.088971 4.276607 0.000000 4.829335 6.117200 3.332989 4.655621 1.108753 2.180010 2.167015 2.808909 2.796077 3.368866 2.165082 2.637590 3.897224 4.568900 2.642828 5.056527 4.799385 3.867876 4.809118 5.711125 0.000000 6.800648 6.080048 2.732451 5.618998 2.169430 1.107171 2.807019 2.191043 3.380854 2.835468 2.740127 4.040324 5.266336 4.027429 4.436611 5.209493 6.482352 5.820986 6.731775 6.974335 3.079320 0.000000 5.271385 6.763090 3.407595 5.715090 2.203437 1.109088 3.520677 2.190766 3.991906 3.515943 2.793725 3.525930 4.930413 4.536464 3.338664 5.670186 5.866304 4.616510 5.756986 7.086272 2.526082 1.778905 0.000000 6.930901 5.127913 3.255420 4.327210 2.194030 3.515537 1.107797 3.991814 2.191002 3.517793 2.776236 3.672717 4.338083 4.459702 4.467372 4.480436 5.502084 5.602401 6.061321 5.048868 2.496035 3.814330 4.366963 0.000000 7.642388 5.030147 2.618442 4.819267 2.169632 2.812573 1.106241 3.391765 2.193025 2.844207 2.731394 4.119310 4.944931 3.973496 4.997921 4.460148 6.288816 6.319664 6.891018 5.817031 3.070562 2.612770 3.821069 1.779185 0.000000 7.303953 8.489137 5.127406 7.744426 3.524249 2.184236 3.989320 1.107320 3.513057 2.193144 4.725938 5.753022 7.143573 6.471550 5.619615 7.570327 8.163854 6.878719 8.067990 9.025596 3.819240 2.518130 2.518254 5.038604 4.216318 0.000000 6.189102 8.287166 5.059952 7.143381 2.846223 2.183411 3.401980 1.110345 2.831282 2.179924 4.257814 5.011329 6.394999 6.444079 4.690536 7.284684 7.267825 5.844617 7.052838 8.288182 2.634915 3.103097 2.510279 4.230320 4.076554 1.779906 0.000000 7.122125 7.537635 4.998044 6.523217 2.844028 3.399170 2.183943 2.832688 1.110358 2.180567 4.252216 5.078046 6.130430 6.410849 5.235882 6.760640 7.095570 6.352945 7.210964 7.324674 2.622612 4.069129 4.235097 2.506360 3.104405 3.843735 2.661849 0.000000 8.583290 7.254851 5.025763 6.788845 3.519840 3.983895 2.182860 3.512019 1.107357 2.191815 4.716473 5.847100 6.752358 6.416249 6.358680 6.726562 7.911233 7.580149 8.293110 7.538019 3.804090 4.203831 5.037696 2.522590 2.517256 4.357833 3.841722 1.779124 0.000000 8.536489 8.833225 5.882561 8.201002 4.008122 3.514933 3.517302 2.191665 2.192182 1.107323 5.469603 6.596861 7.832124 7.360184 6.693909 8.099416 8.919643 7.948227 8.988601 9.223228 4.189325 3.849151 4.357898 4.358957 3.856731 2.538589 2.499297 2.499584 2.537110 0.000000 8.600455 7.554513 4.655430 7.286181 3.417450 2.831878 2.834546 2.179571 2.179560 1.109339 4.603203 5.961957 7.119418 6.078246 6.358732 6.921039 8.365395 7.726222 8.646483 8.392576 4.056350 2.663208 3.838123 3.842672 2.673020 2.502292 3.092091 3.092316 2.500465 1.781400 0.000000 6.067981 3.190207 2.160091 2.730863 4.144521 4.601181 5.013098 6.140424 6.453113 6.754891 2.685112 2.698210 2.711886 1.112080 3.713509 2.165620 3.745103 4.492708 4.530426 4.126081 4.760799 4.333900 4.459260 5.163238 4.776731 6.658031 6.607438 6.912936 7.146915 7.847666 6.665974 0.000000 7.716590 2.550015 2.111366 3.384902 4.532713 4.913126 4.913159 6.343731 6.342350 6.622278 3.294902 3.937377 3.956247 1.099514 5.146141 2.131795 5.181644 6.104119 6.143004 4.589685 5.418399 4.304496 5.100213 5.103437 4.303444 6.817891 7.040714 7.040661 6.816748 7.723638 6.265285 1.803980 0.000000 2.910373 6.488987 3.871017 4.688133 2.735799 3.104517 4.217957 4.070463 4.969516 5.178658 2.699044 2.180124 3.452559 4.601670 1.093499 5.247543 3.903558 2.163388 3.435425 5.857904 2.245374 3.919644 2.533105 4.504860 4.868048 4.720241 3.783722 4.776566 6.015433 5.970392 5.773275 4.249344 5.545107 0.000000 4.952039 4.681638 5.232744 2.656815 5.949847 7.095531 6.712005 8.370627 8.047405 8.920066 4.751294 3.457083 2.181747 4.659249 3.903807 3.896704 1.093725 3.407891 2.156435 2.600769 5.795743 7.420627 6.912216 6.216674 7.042775 9.199631 8.314476 7.976019 8.694596 9.871752 9.266327 4.294755 5.600145 4.997197 0.000000 2.931805 6.842020 6.314989 4.625081 6.293807 7.200327 7.389347 8.294727 8.458135 9.143768 5.448818 3.953955 3.461989 6.085619 3.440359 5.819836 2.177251 2.181572 1.093492 4.919880 5.799088 7.791574 6.735076 7.068727 7.967659 9.034405 7.966317 8.145287 9.291521 9.967872 9.698932 5.468869 7.110762 4.336508 2.489544 0.000000 7.099873 3.151868 5.165112 2.157771 6.450260 7.704687 6.763007 9.006714 8.215558 9.226961 5.158388 4.400526 3.002781 4.347877 5.410336 2.997354 3.004620 5.386821 4.361269 1.106350 6.592376 7.775917 7.798654 6.121691 6.817568 9.875729 9.169065 8.359060 8.618230 10.228398 9.367961 4.428157 5.017846 6.439828 2.338058 4.821105 0.000000 7.855033 2.317910 4.582941 2.097862 5.868046 7.198198 5.788863 8.385277 7.212081 8.326026 4.750100 4.472217 3.378215 4.027344 5.717502 2.522499 3.980149 6.067074 5.343928 1.100720 6.156566 7.175152 7.540597 5.052828 5.720281 9.297861 8.653950 7.470647 7.429703 9.304565 8.376341 4.543872 4.573907 6.603175 3.692873 6.015688 1.780378 0.000000 6.516656 3.729450 4.873393 2.123232 5.528594 6.964984 5.682226 8.074786 6.998658 8.174379 4.542434 3.821194 2.663287 4.578259 4.762779 3.330746 2.816801 4.837326 4.015570 1.101513 5.490046 7.214950 7.182138 4.875957 5.951363 9.049320 8.113558 6.994202 7.361630 9.089815 8.458944 4.828555 5.426640 5.720959 2.551456 4.589398 1.804900 1.807317 0.000000 0.3156908 0.2512778 0.1563562 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= 236 238 238 239 239 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 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= 13203 NPrTT= 66179 LenC2= 11739 LenP2D= 37546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.65D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1264.30156130488 -1264.22512790183 0.076433403051 -1264.53914588725 -0.314017985416 -1264.46497255745 0.074173329800 -1264.67916416073 -0.214191603287 -1264.71399106901 -0.034826908274 -1264.71565031344 -0.001659244430 -1264.71629109529 -0.000640781858 -1264.71636060553 -0.000069510240 -1264.71636800636 -0.000007400824 -1264.71654468860 -0.000176682236 -1264.71654417195 0.000000516640 -1264.71654516426 -0.000000992306 -1264.71654533337 -0.000000169109 -1264.71654538354 -0.000000050168 -1264.71654538494 -0.000000001407 -1264.71654538524 -0.000000000292 -1264.71654538528 -0.000000000040 -1264.71654538525 0.000000000022 -1264.71654539 19 1.260621110485e+03 -6.342197927045e+03 2.128380442557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96281785e-01 -1.09038711e+00 -4.57707973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 7 7 6 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 -0.004298121 -0.045730136 0.005661555 0.010581665 0.038636348 -0.017436965 -0.013899842 0.012439961 0.009825826 -0.008840383 -0.014139484 -0.005803723 -0.005142665 0.000554937 -0.000428812 -0.008240197 -0.001565584 0.005941955 -0.004076646 0.008318246 -0.006058114 -0.002075609 -0.002730197 0.001644151 -0.000830732 -0.000085336 -0.003259918 -0.004425752 -0.000838983 -0.000862266 0.005205751 -0.017940248 -0.008548394 -0.016553355 0.005460353 0.004395454 0.011495188 0.014781396 0.002021873 -0.000584360 0.005271286 0.012886377 -0.000769061 -0.005200774 0.000395582 0.002390810 -0.017157054 0.018890529 0.009518760 -0.000341936 -0.001528050 -0.003887267 0.027430961 0.000154654 0.015274943 0.003778157 -0.006714405 0.002894177 0.001487712 -0.004458674 0.002639874 -0.006967538 -0.002314592 0.003533613 0.006570763 0.000605157 0.003807572 -0.005228369 0.005281520 0.005449304 0.000430031 -0.005233138 0.002179014 0.003744787 0.005877854 -0.004384366 -0.001953044 0.005865759 -0.000257971 -0.007731920 -0.003795113 -0.000024095 -0.007377360 -0.004645335 -0.002087633 0.004539693 -0.005641864 -0.007338965 -0.001669156 -0.002242448 -0.001362713 0.006905193 0.003560395 0.005905217 -0.010097654 0.001390259 0.000460332 0.005502562 -0.001525907 -0.004774590 0.000583840 0.000421513 0.002741590 0.003688002 -0.001599808 0.003208855 -0.003797895 -0.001032594 0.009285184 -0.000218744 -0.001690517 -0.004303818 0.004692027 0.003692403 0.001586292 -0.004044844 -0.003692182 0.045730136 0.008952458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.73511498435 -1264.73513088448 -0.000015900127 -1264.73513024211 0.000000642371 -1264.73513095449 -0.000000712380 -1264.73513097379 -0.000000019301 -1264.73513097470 -0.000000000912 -1264.73513097501 -0.000000000312 -1264.73513097506 -0.000000000045 -1264.73513097505 0.000000000008 -1264.73513098 9 1.259367245759e+03 -6.282488584528e+03 2.099271309874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V -100.715018 -18.750149 -14.060332 -14.003559 -10.013252 -9.982441 -9.981161 -9.956612 -9.947699 -9.941088 -9.939174 -9.939170 -9.937942 -9.935512 -9.908923 -9.891833 -9.889835 -9.887856 -9.887268 -9.886850 -9.194004 -7.019817 -7.005995 -7.005673 -0.965951 -0.888176 -0.855388 -0.823845 -0.774681 -0.753177 -0.721033 -0.697261 -0.691871 -0.666160 -0.665067 -0.633171 -0.606455 -0.578068 -0.558650 -0.544278 -0.530405 -0.501983 -0.490649 -0.473019 -0.458748 -0.446775 -0.446138 -0.428992 -0.426579 -0.415315 -0.403535 -0.399434 -0.386150 -0.383106 -0.372644 -0.371744 -0.369388 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105.845408 561.948978 1.259367245759D+03 PT4032.300S Tue Jun 6 16:03:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O N N C 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 0.000549 -0.214286 0.013752 -0.192980 -0.121740 -0.469259 -0.478004 -0.414138 -0.417448 -0.395709 0.043287 0.295119 0.258532 -0.624062 -0.343913 0.132537 -0.336483 -0.231618 -0.237898 -0.668999 0.241889 0.244952 0.196035 0.201954 0.244038 0.206229 0.195350 0.196205 0.208773 0.203988 0.202336 0.235594 0.274726 0.276724 0.254583 0.259446 0.232258 0.287682 0.239997 0.00000 -9.98244 -9.98116 -9.95661 -9.94770 -9.94109 -9.93917 -9.93917 -9.93794 -9.93551 -9.90892 -9.89183 -9.88984 -9.88786 -9.88727 -9.88685 -9.19400 -7.01982 -7.00600 -7.00567 -0.96595 -0.88818 -0.85539 -0.82385 -0.77468 -0.75318 -0.72103 -0.69726 -0.69187 -0.66616 -0.66507 -0.63317 -0.60645 -0.57807 -0.55865 -0.54428 -0.53040 -0.50198 -0.49065 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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1.01010 1.08888 0.92894 1.80312 1.78206 1.80230 0.22725 0.22892 0.22784 0.92839 0.65999 0.91225 0.96465 0.57080 0.97412 1.13253 0.85917 0.97581 0.85685 1.11774 1.05457 1.20130 0.38917 0.23207 0.41990 1.15985 0.83016 0.88699 0.80112 1.04127 0.97890 0.86495 0.16438 0.09535 0.19049 1.15920 0.83100 0.81857 0.74082 1.09388 0.95154 1.03171 0.31072 0.06075 0.21854 1.17431 0.81398 0.72106 0.63544 0.85330 0.89722 0.87565 0.01153 0.10658 0.04219 1.17431 0.81419 0.72319 0.64284 0.85809 0.92172 0.87224 0.07921 0.21568 0.14615 1.17430 0.81417 0.72188 0.64723 0.87087 0.88773 0.89597 0.10802 0.16115 0.17061 1.17430 0.81425 0.72289 0.62474 0.87013 0.88601 0.89739 0.09940 0.15699 0.15085 1.17430 0.81424 0.72264 0.62613 0.86163 0.90975 0.88200 0.07859 0.18724 0.14695 1.17431 0.81429 0.72344 0.62313 0.88963 0.89119 0.87159 0.14679 0.15292 0.10049 1.17447 0.81376 0.76659 0.44082 0.91017 0.84853 0.77901 0.02535 0.06562 0.12444 1.17434 0.81377 0.74922 0.48405 0.89311 0.91009 0.80288 -0.15578 -0.14876 0.20476 1.17437 0.81386 0.75656 0.38419 0.92727 0.81944 0.82323 -0.10996 -0.03233 0.19444 1.17426 0.81412 0.73300 0.69598 0.82093 0.95834 0.89166 0.12101 0.23746 0.14587 1.17435 0.81391 0.74961 0.57086 0.93497 0.91004 0.77904 0.13201 0.03298 0.22862 1.17459 0.81403 0.79367 0.26316 0.79004 0.84493 0.83123 0.12109 0.05934 0.14215 1.17435 0.81402 0.75033 0.55009 0.91898 0.91607 0.79045 0.14146 0.01477 0.24865 1.17447 0.81391 0.74230 0.69584 0.94917 0.75584 0.83686 0.00761 -0.04606 0.23666 1.17438 0.81404 0.75260 0.55048 0.91637 0.92667 0.77298 0.06979 0.06892 0.20567 1.17424 0.81436 0.73467 0.71309 0.87855 0.97134 0.84002 0.15318 0.22105 0.14449 0.51771 0.26089 0.51069 0.25675 0.51592 0.28970 0.51492 0.28550 0.51011 0.25474 0.51456 0.28351 0.51368 0.29628 0.51382 0.29491 0.51463 0.28249 0.51528 0.28484 0.51305 0.29131 0.50642 0.26130 0.51150 0.21869 0.51189 0.21377 0.51449 0.23412 0.51090 0.22765 0.51065 0.25758 0.50377 0.21529 0.51115 0.25167 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 Cl O N N C 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 -0.052170 -0.239103 -0.013460 -0.216742 -0.131264 -0.447617 -0.451933 -0.396941 -0.403465 -0.387773 0.051246 0.272326 0.248933 -0.592647 -0.326397 0.165769 -0.319161 -0.166594 -0.251904 -0.644987 0.221404 0.232560 0.194389 0.199580 0.235152 0.201926 0.190031 0.191268 0.202887 0.199878 0.195649 0.232281 0.269816 0.274340 0.251388 0.261448 0.231771 0.280938 0.237179 0.00000 4.56873643e-01 -9.86153371e-01 -4.92611204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1613 -2.5066 -1.2521 3.0330 -111.9587 -149.6156 -123.0307 -1.7871 -3.9780 -1.7140 16.2430 -21.4139 5.1709 -1.7871 -3.9780 -1.7140 34.9631 46.4690 -0.1050 -39.6994 14.8525 -21.8096 2.3086 43.6687 -10.0901 -1.3063 -4770.2917 -4000.5784 -676.6362 42.6973 -107.3495 -11.0602 44.5567 -35.1007 64.8329 -1468.2392 -943.5716 -690.1624 3.6469 -40.1509 59.8270 0 -1264.735131 5.006E-9 3.927E-5 12.0762508,-15.9207152,3.8444643,-1.3286357,-2.9575647,-1.2743533 C01 [X(C16H19Cl1N2O1)] 0.4568736 -0.9861534 -0.4926112 @ -0.000004130 -0.000068673 0.000012237 -0.000011260 -0.000083321 -0.000007761 -0.000119760 0.000011751 -0.000024202 -0.000016928 -0.000121358 -0.000003692 0.000011194 -0.000020494 0.000047356 -0.000015206 0.000011921 -0.000011328 0.000008631 0.000020705 -0.000051632 0.000019388 0.000019355 0.000002273 -0.000006233 0.000012806 0.000002000 -0.000008057 -0.000012196 0.000022399 0.000073604 -0.000116304 0.000017220 -0.000030179 0.000050086 -0.000020341 0.000000943 0.000087270 -0.000003446 0.000189375 0.000041172 0.000023552 -0.000002863 -0.000069236 0.000004864 -0.000033983 0.000107730 0.000046044 -0.000012187 -0.000066486 0.000004552 -0.000014702 0.000155220 -0.000012632 0.000020347 -0.000011118 -0.000000314 0.000041553 0.000045303 -0.000053931 -0.000015154 0.000011772 0.000010347 0.000007216 -0.000008709 -0.000004713 -0.000000776 0.000014969 -0.000004820 -0.000013028 -0.000006604 0.000009717 -0.000004295 -0.000008165 0.000010583 0.000003691 0.000000857 -0.000005084 -0.000001635 0.000008712 0.000008716 -0.000001273 0.000004428 0.000008008 0.000002611 -0.000010768 0.000003137 0.000008667 0.000008375 0.000008944 0.000007872 -0.000003966 -0.000004347 -0.000030559 0.000013329 -0.000020866 -0.000011852 -0.000008708 -0.000010573 0.000004436 0.000005528 0.000000306 -0.000002770 0.000012866 -0.000006476 -0.000013902 -0.000000407 -0.000000752 -0.000018616 -0.000005306 0.000004519 -0.000003698 -0.000016863 -0.000009605 -0.000006482 -0.000005473 0.000009743 271.63699999999983 AuxInfo=1/0/N:20,10,8,9,6,7,19,17,15,14,5,18,12,13,16,11,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:39ClO1N2NCCCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s4s12;s3;s12;s2s4s14;s13;s1s15;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000074511 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:20,10,8,9,6,7,19,17,15,14,5,18,12,13,16,11,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:39ClO1N2NCCCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s4s12;s3;s12;s2s4s14;s13;s1s15;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13113.inp" -scrdir="/scratch/" chk=000074511-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 000074511 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 35 16 14 14 12 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 34.9688527 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 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 3 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000557 0.000106 0.045260 0.013623 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.904327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1659.1148888059 246 568 246 77 77 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 0 271.63699999999983 AuxInfo=1/0/N:20,10,8,9,6,7,19,17,15,14,5,18,12,13,16,11,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:39ClO1N2NCCCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s4s12;s3;s12;s2s4s14;s13;s1s15;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.244120 0.000000 6.411917 3.411366 0.000000 6.078498 2.334695 3.046406 0.000000 5.547007 5.465697 2.428412 4.369819 0.000000 5.978462 6.431195 3.055113 5.570323 1.558372 0.000000 6.902927 5.475651 2.956319 4.785090 1.556486 2.552912 0.000000 6.746869 7.761188 4.468510 6.902125 2.567455 1.546131 2.985804 0.000000 7.576172 6.989574 4.399715 6.284924 2.563230 2.980661 1.545920 2.549830 0.000000 7.890140 7.767012 4.777660 7.167640 3.005167 2.554049 2.557138 1.546898 1.547193 0.000000 5.289911 4.181489 1.314346 3.023374 1.533276 2.548139 2.539758 3.923738 3.916203 4.414437 0.000000 4.127346 4.378258 2.484403 2.516921 2.611296 3.639083 3.726733 4.950378 5.013428 5.614219 1.496344 0.000000 4.649986 3.655779 3.119551 1.430924 3.855198 4.994893 4.665621 6.317082 6.058987 6.835759 2.576198 1.436700 0.000000 6.708065 2.461158 1.482051 2.489481 3.806952 4.405382 4.358683 5.883401 5.847055 6.254049 2.404725 2.861336 2.884381 0.000000 2.790715 5.770138 3.650936 3.792154 3.043166 3.769043 4.404241 4.892561 5.395025 5.830679 2.508991 1.423396 2.459991 4.113379 0.000000 7.022843 1.261446 2.477106 1.414141 4.465792 5.441341 4.748434 6.832482 6.293888 7.018339 3.067963 3.143179 2.514479 1.531671 4.523856 0.000000 4.099722 4.685672 4.506897 2.448542 4.995997 6.091261 5.892799 7.350036 7.185425 7.978642 3.859853 2.465044 1.423918 4.151620 2.810127 3.678441 0.000000 1.822257 6.437181 4.867695 4.256398 4.402169 5.136592 5.685798 6.178658 6.640482 7.141627 3.804981 2.453958 2.827807 5.051879 1.400291 5.228794 2.419966 0.000000 2.795679 6.001875 5.237206 3.753210 5.236147 6.168657 6.341129 7.310080 7.454894 8.129015 4.355498 2.860470 2.471328 5.091778 2.449763 4.908774 1.405654 1.409510 0.000000 6.859046 2.742262 4.416644 1.483128 5.551459 6.881737 5.738137 8.115765 7.171703 8.239109 4.360837 3.768556 2.509445 3.847079 4.894642 2.462040 2.909523 5.088971 4.276607 0.000000 4.829335 6.117199 3.332989 4.655621 1.108753 2.180010 2.167015 2.808909 2.796077 3.368866 2.165082 2.637590 3.897224 4.568900 2.642828 5.056527 4.799386 3.867876 4.809118 5.711126 0.000000 6.800648 6.080048 2.732450 5.618998 2.169430 1.107170 2.807019 2.191043 3.380854 2.835468 2.740127 4.040323 5.266336 4.027429 4.436610 5.209492 6.482352 5.820985 6.731774 6.974335 3.079320 0.000000 5.271386 6.763090 3.407595 5.715091 2.203437 1.109088 3.520678 2.190767 3.991907 3.515943 2.793725 3.525930 4.930413 4.536464 3.338664 5.670186 5.866305 4.616510 5.756986 7.086272 2.526082 1.778905 0.000000 6.930901 5.127913 3.255420 4.327210 2.194031 3.515537 1.107797 3.991815 2.191001 3.517793 2.776236 3.672717 4.338083 4.459702 4.467372 4.480436 5.502084 5.602401 6.061321 5.048869 2.496036 3.814330 4.366964 0.000000 7.642388 5.030147 2.618442 4.819267 2.169632 2.812572 1.106240 3.391765 2.193024 2.844207 2.731394 4.119310 4.944931 3.973497 4.997921 4.460149 6.288816 6.319664 6.891018 5.817031 3.070562 2.612771 3.821070 1.779185 0.000000 7.303953 8.489137 5.127406 7.744426 3.524249 2.184236 3.989320 1.107320 3.513058 2.193144 4.725938 5.753022 7.143573 6.471550 5.619615 7.570327 8.163855 6.878719 8.067989 9.025596 3.819240 2.518130 2.518254 5.038605 4.216318 0.000000 6.189102 8.287166 5.059951 7.143381 2.846223 2.183411 3.401980 1.110345 2.831282 2.179924 4.257814 5.011329 6.395000 6.444079 4.690536 7.284683 7.267826 5.844617 7.052838 8.288183 2.634915 3.103096 2.510279 4.230320 4.076554 1.779906 0.000000 7.122125 7.537635 4.998043 6.523217 2.844029 3.399169 2.183943 2.832688 1.110358 2.180566 4.252216 5.078047 6.130430 6.410849 5.235881 6.760640 7.095570 6.352945 7.210964 7.324675 2.622612 4.069129 4.235097 2.506360 3.104404 3.843735 2.661848 0.000000 8.583290 7.254851 5.025763 6.788846 3.519841 3.983894 2.182860 3.512020 1.107357 2.191815 4.716473 5.847101 6.752358 6.416249 6.358680 6.726562 7.911233 7.580149 8.293110 7.538020 3.804090 4.203832 5.037697 2.522590 2.517255 4.357833 3.841722 1.779124 0.000000 8.536489 8.833225 5.882560 8.201002 4.008123 3.514933 3.517301 2.191665 2.192182 1.107323 5.469603 6.596861 7.832124 7.360184 6.693908 8.099416 8.919643 7.948227 8.988601 9.223228 4.189325 3.849151 4.357898 4.358957 3.856730 2.538589 2.499296 2.499583 2.537110 0.000000 8.600455 7.554514 4.655430 7.286182 3.417450 2.831879 2.834546 2.179571 2.179561 1.109339 4.603203 5.961958 7.119418 6.078246 6.358732 6.921039 8.365396 7.726223 8.646483 8.392576 4.056350 2.663209 3.838124 3.842672 2.673021 2.502292 3.092091 3.092316 2.500465 1.781399 0.000000 6.067981 3.190206 2.160091 2.730863 4.144520 4.601180 5.013098 6.140425 6.453113 6.754891 2.685112 2.698210 2.711886 1.112080 3.713509 2.165619 3.745104 4.492708 4.530426 4.126081 4.760799 4.333899 4.459260 5.163238 4.776732 6.658031 6.607438 6.912936 7.146916 7.847666 6.665974 0.000000 7.716591 2.550015 2.111367 3.384902 4.532713 4.913126 4.913159 6.343732 6.342350 6.622278 3.294902 3.937378 3.956247 1.099514 5.146141 2.131796 5.181645 6.104120 6.143004 4.589685 5.418399 4.304496 5.100214 5.103438 4.303444 6.817892 7.040714 7.040661 6.816749 7.723639 6.265286 1.803981 0.000000 2.910373 6.488986 3.871017 4.688133 2.735798 3.104516 4.217958 4.070462 4.969515 5.178658 2.699044 2.180124 3.452559 4.601670 1.093499 5.247542 3.903559 2.163388 3.435425 5.857905 2.245374 3.919643 2.533104 4.504860 4.868047 4.720241 3.783721 4.776566 6.015433 5.970391 5.773275 4.249344 5.545107 0.000000 4.952039 4.681638 5.232744 2.656815 5.949847 7.095531 6.712005 8.370627 8.047404 8.920066 4.751294 3.457083 2.181746 4.659249 3.903807 3.896703 1.093725 3.407891 2.156435 2.600769 5.795743 7.420626 6.912216 6.216674 7.042775 9.199631 8.314476 7.976019 8.694596 9.871752 9.266327 4.294755 5.600145 4.997198 0.000000 2.931805 6.842020 6.314990 4.625081 6.293807 7.200327 7.389348 8.294728 8.458135 9.143769 5.448818 3.953956 3.461989 6.085619 3.440359 5.819836 2.177251 2.181572 1.093492 4.919880 5.799089 7.791574 6.735076 7.068727 7.967659 9.034405 7.966317 8.145287 9.291522 9.967872 9.698932 5.468870 7.110762 4.336509 2.489544 0.000000 7.099873 3.151867 5.165112 2.157770 6.450260 7.704686 6.763007 9.006714 8.215557 9.226961 5.158387 4.400526 3.002780 4.347877 5.410336 2.997354 3.004620 5.386821 4.361269 1.106349 6.592376 7.775916 7.798653 6.121691 6.817568 9.875729 9.169065 8.359060 8.618230 10.228398 9.367962 4.428156 5.017846 6.439828 2.338058 4.821105 0.000000 7.855033 2.317910 4.582941 2.097862 5.868046 7.198197 5.788863 8.385277 7.212080 8.326026 4.750100 4.472217 3.378215 4.027344 5.717502 2.522500 3.980148 6.067075 5.343929 1.100720 6.156566 7.175152 7.540597 5.052828 5.720281 9.297861 8.653950 7.470647 7.429703 9.304564 8.376341 4.543872 4.573907 6.603176 3.692873 6.015689 1.780378 0.000000 6.516656 3.729450 4.873393 2.123232 5.528594 6.964983 5.682225 8.074786 6.998657 8.174379 4.542434 3.821194 2.663286 4.578259 4.762779 3.330746 2.816800 4.837326 4.015570 1.101514 5.490046 7.214949 7.182138 4.875956 5.951363 9.049320 8.113558 6.994202 7.361630 9.089815 8.458944 4.828555 5.426641 5.720959 2.551455 4.589398 1.804900 1.807318 0.000000 C16H19ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:20,10,8,9,6,7,19,17,15,14,5,18,12,13,16,11,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:39ClO1N2NCCCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s4s12;s3;s12;s2s4s14;s13;s1s15;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3156908 0.2512778 0.1563562 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= 13203 NPrTT= 66179 LenC2= 11739 LenP2D= 37546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.65D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1264.35047341205 -1264.15144480635 0.199028605707 -1264.50543372456 -0.353988918217 -1264.49565904505 0.009774679513 -1264.68623568793 -0.190576642878 -1264.72964316509 -0.043407477161 -1264.73341029831 -0.003767133219 -1264.73474450928 -0.001334210975 -1264.73492106714 -0.000176557856 -1264.73493211343 -0.000011046286 -1264.73511650179 -0.000184388362 -1264.73511499466 0.000001507127 -1264.73511727283 -0.000002278168 -1264.73511727577 -0.000000002941 -1264.73511741933 -0.000000143564 -1264.73511742579 -0.000000006456 -1264.73511742609 -0.000000000302 -1264.73511742615 -0.000000000055 -1264.73511742612 0.000000000026 -1264.73511743 19 1.259367469040e+03 -6.282489243432e+03 2.099271768160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063780. 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= 30381 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= 1.30D-14 1.00D-09 XBig12= 5.80D+02 1.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.60D+02 1.89D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.96D-01 1.40D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.04D-03 2.67D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.38D-07 2.10D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 9.42D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.87D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.204 2.286 251.837 13.233 3.684 133.108 353.312 17.994 519.941 41.989 27.521 227.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3810.400S Tue Jun 6 16:19:42 2017 -100.71500 -18.75015 -14.06033 -14.00355 -10.01326 -9.98243 -9.98115 -9.95660 -9.94769 -9.94108 -9.93917 -9.93916 -9.93793 -9.93552 -9.90892 -9.89183 -9.88984 -9.88785 -9.88727 -9.88685 -9.19399 -7.01980 -7.00598 -7.00566 -0.96595 -0.88818 -0.85538 -0.82384 -0.77467 -0.75317 -0.72103 -0.69726 -0.69187 -0.66616 -0.66507 -0.63317 -0.60645 -0.57806 -0.55865 -0.54428 -0.53040 -0.50198 -0.49065 -0.47302 -0.45874 -0.44677 -0.44614 -0.42899 -0.42657 -0.41531 -0.40353 -0.39943 -0.38615 -0.38311 -0.37264 -0.37174 -0.36938 -0.36505 -0.35336 -0.35121 -0.34174 -0.33639 -0.32956 -0.32707 -0.31169 -0.29755 -0.29503 -0.28399 -0.28111 -0.27217 -0.26643 -0.25986 -0.25575 -0.24617 -0.21643 -0.21530 -0.20154 -0.09113 -0.07047 -0.03753 -0.02885 -0.02291 0.06337 0.06834 0.07780 0.08737 0.09170 0.09936 0.10266 0.10538 0.11537 0.11604 0.12471 0.12915 0.14028 0.14228 0.14730 0.15185 0.15976 0.16273 0.16699 0.16753 0.17791 0.18328 0.18497 0.19123 0.19590 0.19890 0.20204 0.20313 0.20709 0.21563 0.21955 0.22589 0.22924 0.23621 0.24158 0.25289 0.25913 0.26752 0.27000 0.27472 0.28662 0.30102 0.30419 0.30447 0.30793 0.31331 0.32128 0.32262 0.33468 0.34369 0.34598 0.35134 0.35657 0.36009 0.36634 0.37074 0.37812 0.38327 0.38656 0.39407 0.39840 0.41446 0.41544 0.42872 0.43668 0.44315 0.45002 0.45741 0.46288 0.47880 0.48117 0.49043 0.49881 0.50209 0.51226 0.52170 0.52431 0.53223 0.53690 0.58189 0.59035 0.60142 0.60615 0.62721 0.64087 0.65831 0.65958 0.67411 0.68288 0.69250 0.69876 0.70868 0.73199 0.75250 0.76851 0.77334 0.80476 0.83514 0.85197 0.86163 0.86886 0.87531 0.89944 0.91547 0.92267 0.93611 0.95610 0.96011 0.97303 0.98546 1.00010 1.00836 1.03818 1.04967 1.06910 1.07962 1.10441 1.10924 1.11299 1.12142 1.12711 1.13090 1.15297 1.17171 1.17771 1.19495 1.20006 1.20799 1.22754 1.24994 1.26187 1.29030 1.34160 1.38138 1.42734 1.45237 1.47753 1.50454 1.56439 1.66028 5.86467 5.89637 5.90025 8.81859 22.30674 22.43151 22.49124 22.52402 22.54008 22.55733 22.60244 22.60892 22.61429 22.65594 22.66348 22.67485 22.68858 22.69180 22.70516 22.76470 31.52000 31.57252 41.53866 217.72349 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 Cl O N N C 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 -0.052138 -0.239063 -0.013536 -0.216961 -0.131467 -0.447477 -0.451995 -0.396839 -0.403185 -0.388120 0.051507 0.272202 0.249074 -0.592662 -0.326389 0.165680 -0.319005 -0.166641 -0.251943 -0.645153 0.221451 0.232512 0.194364 0.199626 0.235168 0.201973 0.190030 0.191196 0.202865 0.199910 0.195708 0.232298 0.269827 0.274331 0.251377 0.261447 0.231823 0.280976 0.237228 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 20 Cl O N N C C C C C C C C C C C C C C C C -0.052138 -0.239063 -0.013536 -0.216961 0.089983 -0.020601 -0.017200 -0.004837 -0.009123 0.007497 0.051507 0.272202 0.249074 -0.090538 -0.052058 0.165680 -0.067628 -0.166641 0.009504 0.104874 0.00000 5.64982182e-01 9.02408317e-01 5.38816797e-01 2.18203778e+02 2.28581623e+00 2.51837423e+02 1.32328962e+01 3.68368241e+00 1.33108194e+02 -11.7645 -0.0005 0.0009 0.0015 1.8026 6.9554 13.2499 50.4020 62.8005 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 9.0851 50.2728 62.7959 70.1476 97.5531 123.8381 135.3070 160.7961 173.3778 209.3147 229.7579 232.2928 234.8215 282.5382 300.9663 323.9200 334.6953 371.7675 381.8253 406.0737 421.8479 431.5213 457.0676 478.1342 494.7224 502.6047 533.2416 565.0318 611.2432 664.1534 684.0887 695.6591 747.7302 762.6065 778.9126 790.9429 813.9098 820.1441 855.4700 872.7424 890.0155 890.7566 902.2224 923.2780 950.0730 957.5586 970.3993 986.1979 1045.9076 1047.7145 1052.4249 1070.0981 1090.2085 1095.5379 1112.5255 1117.8316 1124.5433 1139.7451 1147.4378 1175.7684 1199.7982 1215.6955 1247.5786 1255.1924 1258.2964 1263.9436 1278.3875 1304.6690 1309.0665 1310.6548 1318.8563 1329.7408 1335.9450 1341.5707 1343.0194 1354.3910 1372.5688 1386.2601 1425.0597 1460.1479 1463.8893 1465.1140 1465.6522 1467.3939 1469.3184 1473.9206 1481.1384 1498.2937 1554.2027 1586.4520 1594.3994 1616.6767 2945.4926 2962.3821 2962.6944 2971.0896 2973.5933 2981.3948 2985.8050 2986.4301 3023.6183 3027.4403 3034.4518 3042.2370 3055.6245 3081.6112 3107.3150 3127.2024 3157.8320 3166.8621 3178.9361 3.5105 4.4545 4.5697 6.0434 4.5671 4.5916 3.6110 1.3038 2.7409 4.5425 4.0413 2.1258 3.2126 6.0864 4.3636 5.2348 2.0872 3.8736 3.6993 4.5978 4.2157 3.1449 3.5991 5.1857 3.6454 1.6110 3.7753 4.3125 5.1076 5.3128 6.2886 5.7314 3.7206 4.9216 3.2571 1.4416 3.8496 1.5417 1.9182 1.7751 1.7310 1.5609 3.0488 1.7791 1.3432 2.3456 4.3238 2.5579 2.4510 2.1261 1.7182 1.2480 2.3920 2.5777 2.3698 1.3973 2.1752 2.0788 1.5470 1.4331 1.3106 1.8351 1.5880 1.3562 1.4343 1.4614 2.9448 1.3314 1.6149 1.5645 1.3144 1.5652 1.3682 1.5254 1.5093 1.4614 9.2547 3.7225 1.2053 1.1317 1.1218 1.0871 1.0863 1.1927 1.8076 1.0988 1.0919 1.0653 7.4568 8.3595 6.9024 8.3366 1.0686 1.0619 1.0625 1.0629 1.0627 1.0827 1.0623 1.0390 1.0980 1.0943 1.1027 1.1021 1.1014 1.0946 1.0933 1.1024 1.0880 1.0919 1.0972 0.0002 0.0066 0.0106 0.0175 0.0256 0.0415 0.0390 0.0199 0.0485 0.1173 0.1257 0.0676 0.1044 0.2863 0.2329 0.3236 0.1378 0.3154 0.3178 0.4467 0.4420 0.3450 0.4430 0.6985 0.5257 0.2398 0.6325 0.8112 1.1243 1.3807 1.7339 1.6342 1.2256 1.6864 1.1643 0.5313 1.5025 0.6110 0.8271 0.7966 0.8079 0.7297 1.4622 0.8935 0.7143 1.2672 2.3989 1.4658 1.5797 1.3751 1.1213 0.8420 1.6751 1.8228 1.7282 1.0287 1.6207 1.5910 1.2000 1.1673 1.1116 1.5979 1.4563 1.2589 1.3380 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