Gaussian 09 GINC-KIMIK2133 CBGUSER 000042343 EM64L-G09RevD.01 15-May-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 309.6204999999998 0 1 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31862.inp" -scrdir="/scratch/" chk=000042343.chk nprocshared=8 mem=31GB #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 000042343 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 20 12 15 13 8 8 10 11 13 9 18 19 21 10 14 23 24 25 15 16 13 17 26 27 28 29 20 21 30 31 32 33 34 35 36 37 38 39 22 22 40 1.7287 1.4144 1.366 1.2321 1.2546 1.2546 1.4583 1.4233 1.3914 1.4636 1.462 1.462 1.4201 1.5306 1.5283 1.098 1.0988 1.0927 1.398 1.4036 1.523 1.5276 1.0972 1.0959 1.0937 1.0946 1.3985 1.3976 1.0846 1.0957 1.0948 1.0952 1.096 1.0974 1.0939 1.0943 1.0972 1.0963 1.3918 1.3911 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 11 9 9 18 4 4 5 7 7 7 10 10 14 6 6 6 9 9 24 6 6 15 2 2 2 13 13 17 3 3 6 9 9 9 27 27 28 2 2 11 11 11 21 12 12 12 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 1 1 15 8 8 16 20 20 21 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 15 11 13 13 18 19 19 5 21 21 10 14 23 14 23 23 9 24 25 24 25 25 15 16 16 13 17 26 17 26 26 6 12 12 27 28 29 28 29 29 11 20 20 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 22 22 16 22 22 21 40 40 114.6021 119.7794 119.8375 120.3568 110.4074 110.4149 110.5049 122.0684 118.9655 118.9661 109.0389 108.8505 110.1986 112.1274 109.4342 107.1734 112.2224 108.1316 107.1772 108.7284 115.3918 104.7296 119.2802 122.3297 118.3599 117.1765 109.6934 105.5975 109.911 106.0104 107.9534 125.0071 120.104 114.7582 111.8397 111.3323 112.8243 107.7391 108.5012 104.2047 123.1379 115.9246 120.8995 120.7534 120.3485 118.8967 111.3798 111.2961 110.4944 107.8267 106.9045 108.7827 112.7495 110.3848 112.29 107.1698 109.7613 104.0088 112.1464 110.4506 112.6268 104.3168 109.4818 107.3911 121.3735 118.5238 120.1016 119.8671 119.958 120.1729 119.7033 119.0147 121.2819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 11 11 11 13 13 13 10 10 13 13 10 10 11 11 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 4 4 5 5 7 7 7 14 14 14 23 23 23 7 7 7 10 10 10 23 23 23 6 6 16 16 6 6 15 15 2 2 17 17 26 26 2 2 2 13 13 13 26 26 26 2 2 11 11 11 11 30 30 1 1 15 15 8 8 16 16 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 12 12 12 15 15 10 10 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 17 26 11 20 9 24 25 9 24 25 15 16 15 16 3 12 3 12 10 14 23 10 14 23 34 35 36 34 35 36 37 38 39 37 38 39 16 22 16 22 6 24 25 6 24 25 6 24 25 27 28 29 27 28 29 27 28 29 2 20 2 20 21 30 21 30 3 6 3 6 3 6 31 32 33 31 32 33 31 32 33 1 22 1 22 8 22 8 22 21 40 21 40 20 40 20 40 38.3981 -87.7849 156.1223 -22.1582 160.0694 -86.8769 153.2057 40.7941 94.9854 -24.932 -137.3436 -171.7705 6.1985 6.3573 -175.6736 3.8205 -172.0061 -174.3063 9.8671 -57.3943 179.9993 62.7381 -179.892 57.5016 -59.7596 -49.6243 -169.4466 74.9953 72.8206 -47.0017 -162.5598 -72.6154 171.4905 51.4224 164.9441 49.0499 -71.0181 0.0057 -179.4844 179.9553 0.4651 178.6245 -61.8061 55.4589 -60.759 58.8104 176.0755 58.022 177.5913 -65.1436 56.1986 176.7892 -66.4559 -64.527 56.0636 172.8185 175.3671 -64.0423 52.7126 -0.518 177.1471 -178.5679 -0.9028 -177.8945 2.5348 0.0925 -179.4783 151.1127 -32.8383 -82.8117 93.2373 33.6119 -150.3391 64.8768 -174.7612 -53.7886 -65.3333 55.0287 176.0013 179.47 -60.1679 60.8046 -0.6569 178.9623 -178.4831 1.1361 -178.9977 0.4913 0.5792 -179.9318 179.0944 -0.7975 -0.5356 179.5725 179.2206 -0.89 -0.2679 179.6214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 13042 LenP2D= 41311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00388 0.00414 0.00492 0.00623 0.00972 0.01023 0.01350 0.01385 0.01425 0.01742 0.01938 0.01946 0.02042 0.02096 0.02128 0.02147 0.02168 0.02202 0.02233 0.02374 0.03136 0.04342 0.04736 0.05020 0.05123 0.05357 0.05498 0.05559 0.05673 0.05786 0.05994 0.06547 0.06978 0.07057 0.07448 0.07565 0.07877 0.09644 0.09910 0.12975 0.14911 0.15160 0.15886 0.15951 0.15996 0.16000 0.16002 0.16007 0.16019 0.16021 0.16042 0.16047 0.16091 0.16234 0.16374 0.16890 0.18161 0.19033 0.21330 0.22300 0.22793 0.23614 0.24007 0.24539 0.24803 0.24943 0.25002 0.25010 0.25251 0.25476 0.26202 0.28147 0.28927 0.29309 0.29675 0.30451 0.31986 0.33235 0.33803 0.33881 0.33987 0.33995 0.34052 0.34119 0.34129 0.34191 0.34225 0.34269 0.34301 0.34427 0.34461 0.34746 0.34944 0.35050 0.35493 0.35943 0.36876 0.37246 0.38091 0.40435 0.41124 0.41747 0.41861 0.42387 0.44785 0.46014 0.46289 0.46779 0.48605 0.49647 0.73968 0.81536 0.89154 RFO step: Lambda=-5.97326115D-08. 1 2 0.00087427 0.00000091 0.00000083 0.00000005 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 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 3.41375 2.82757 2.61937 2.38610 2.44742 2.44075 2.81630 2.69489 2.65108 2.82004 2.80089 2.79665 2.79104 2.95444 2.91305 2.12072 2.08191 2.08303 2.70706 2.66301 2.89862 2.90741 2.07900 2.08663 2.08518 2.08453 2.67512 2.66314 2.05886 2.08720 2.08590 2.08376 2.11416 2.08546 2.08557 2.07996 2.08732 2.11400 2.64735 2.66501 2.06320 2.00937 2.09972 2.06662 2.11507 1.96354 2.02405 1.92812 2.16319 2.05832 2.06168 1.87319 1.97937 1.92049 1.91373 1.90155 1.87465 1.98858 1.86705 1.88861 1.88936 1.93979 1.88668 2.07650 2.12844 2.07627 1.96083 1.92198 1.81173 1.95013 1.87757 1.93653 2.15105 2.10012 2.03017 1.93581 1.91452 1.95343 1.87381 1.90572 1.87795 2.11784 2.07352 2.09046 2.08364 2.13776 2.06175 1.94804 1.91153 1.91412 1.89499 1.89744 1.89692 1.97258 1.90926 1.94514 1.88536 1.88150 1.86603 1.93572 1.89205 1.98514 1.87533 1.89186 1.87994 2.07205 2.08665 2.12449 2.06471 2.07593 2.14255 2.04884 2.13191 2.10241 0.77293 -1.41293 2.79625 -0.46652 2.73144 -1.43719 2.75876 0.72976 1.76753 -0.31970 -2.34871 -2.88982 0.18350 0.18686 -3.02300 0.02846 -3.04805 -3.04943 0.15724 -1.34116 2.82568 0.72559 2.69878 0.58244 -1.51765 -1.09477 3.08713 1.02737 1.19766 -0.90363 -2.96339 -1.01704 -3.07195 1.12071 3.00569 0.95079 -1.13973 -0.00464 3.13708 3.13632 -0.00515 2.87273 -1.33589 0.73358 -1.25334 0.82122 2.89069 0.79376 2.86833 -1.34539 0.96008 3.02705 -1.17299 -1.13334 0.93363 3.01677 3.08597 -1.13025 0.95290 -0.02723 3.05745 -3.10263 -0.01794 -3.06076 0.07157 0.01258 -3.13828 2.58122 -0.62343 -1.53159 1.54695 0.59798 -2.60667 1.14201 -3.04213 -0.96184 -1.04995 1.04909 3.12938 3.13793 -1.04621 1.03408 -0.04234 3.09800 -3.12846 0.01187 3.14077 -0.00096 0.00804 -3.13369 3.14007 -0.00948 -0.00025 3.13338 3.13612 0.00235 -0.00533 -3.13911 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 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-0.00006 -0.00018 -0.00018 -0.00013 0.00005 0.00007 -0.00002 -0.00001 0.00004 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00013 -0.00002 -0.00008 0.00000 -0.00003 -0.00004 0.00003 0.00004 -0.00007 -0.00007 -0.00008 -0.00004 0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00009 0.00005 -0.00007 0.00002 -0.00005 0.00032 -0.00003 0.00003 -0.00002 -0.00001 -0.00026 0.00018 0.00011 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00009 -0.00008 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00011 -0.00007 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00008 -0.00005 0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00003 -0.00004 0.00003 0.00003 -0.00006 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00010 -0.00009 0.00007 -0.00009 0.00006 0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00006 -0.00004 -0.00004 0.00008 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00047 -0.00045 -0.00042 0.00035 0.00026 -0.00003 0.00005 0.00003 0.00000 0.00008 0.00006 -0.00013 -0.00003 -0.00017 -0.00007 -0.00019 -0.00001 -0.00016 0.00002 -0.00066 -0.00061 -0.00077 -0.00087 -0.00082 -0.00098 -0.00213 -0.00226 -0.00234 -0.00175 -0.00188 -0.00196 0.00024 0.00025 0.00030 0.00005 0.00006 0.00011 -0.00020 -0.00021 0.00000 -0.00002 -0.00034 -0.00037 -0.00046 -0.00028 -0.00031 -0.00040 -0.00031 -0.00035 -0.00044 0.00005 0.00005 0.00000 0.00026 0.00025 0.00020 0.00029 0.00028 0.00023 -0.00003 0.00007 -0.00013 -0.00003 -0.00007 -0.00003 0.00003 0.00007 0.00045 0.00029 0.00041 0.00025 0.00038 0.00021 -0.00007 -0.00007 -0.00003 -0.00013 -0.00013 -0.00009 -0.00009 -0.00009 -0.00005 0.00007 0.00009 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00007 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00001 3.41388 2.82755 2.61930 2.38610 2.44739 2.44071 2.81633 2.69494 2.65102 2.81997 2.80081 2.79661 2.79107 2.95443 2.91307 2.12069 2.08189 2.08305 2.70709 2.66302 2.89860 2.90743 2.07899 2.08662 2.08518 2.08453 2.67511 2.66314 2.05885 2.08720 2.08590 2.08375 2.11416 2.08548 2.08557 2.07996 2.08733 2.11402 2.64732 2.66501 2.06319 2.00946 2.09977 2.06655 2.11509 1.96350 2.02437 1.92810 2.16323 2.05829 2.06167 1.87294 1.97955 1.92060 1.91374 1.90153 1.87463 1.98862 1.86704 1.88870 1.88928 1.93977 1.88666 2.07648 2.12849 2.07624 1.96094 1.92191 1.81175 1.95010 1.87756 1.93653 2.15104 2.10006 2.03023 1.93589 1.91447 1.95344 1.87379 1.90572 1.87793 2.11791 2.07350 2.09041 2.08367 2.13779 2.06169 1.94799 1.91155 1.91411 1.89500 1.89744 1.89696 1.97254 1.90936 1.94505 1.88543 1.88141 1.86609 1.93576 1.89204 1.98519 1.87530 1.89186 1.87987 2.07201 2.08660 2.12457 2.06471 2.07592 2.14255 2.04879 2.13194 2.10243 0.77246 -1.41338 2.79583 -0.46617 2.73170 -1.43722 2.75881 0.72979 1.76752 -0.31963 -2.34865 -2.88996 0.18347 0.18670 -3.02306 0.02827 -3.04807 -3.04959 0.15726 -1.34182 2.82508 0.72482 2.69791 0.58162 -1.51863 -1.09689 3.08487 1.02503 1.19591 -0.90551 -2.96535 -1.01681 -3.07170 1.12102 3.00574 0.95085 -1.13962 -0.00484 3.13687 3.13631 -0.00516 2.87239 -1.33626 0.73311 -1.25362 0.82091 2.89029 0.79345 2.86798 -1.34583 0.96014 3.02710 -1.17299 -1.13309 0.93388 3.01697 3.08625 -1.12997 0.95313 -0.02726 3.05752 -3.10275 -0.01797 -3.06083 0.07154 0.01261 -3.13821 2.58167 -0.62314 -1.53118 1.54719 0.59836 -2.60646 1.14194 -3.04220 -0.96187 -1.05008 1.04896 3.12930 3.13784 -1.04630 1.03403 -0.04227 3.09809 -3.12849 0.01187 3.14076 -0.00095 0.00799 -3.13372 3.14014 -0.00947 -0.00021 3.13337 3.13609 0.00237 -0.00538 -3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.006060 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221074e-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 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 20 12 15 13 8 8 10 11 13 9 18 19 21 10 14 23 24 25 15 16 13 17 26 27 28 29 20 21 30 31 32 33 34 35 36 37 38 39 22 22 40 1.8065 1.4963 1.3861 1.2627 1.2951 1.2916 1.4903 1.4261 1.4029 1.4923 1.4822 1.4799 1.477 1.5634 1.5415 1.1222 1.1017 1.1023 1.4325 1.4092 1.5339 1.5385 1.1002 1.1042 1.1034 1.1031 1.4156 1.4093 1.0895 1.1045 1.1038 1.1027 1.1188 1.1036 1.1036 1.1007 1.1046 1.1187 1.4009 1.4103 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 11 9 9 18 4 4 5 7 7 7 10 10 14 6 6 6 9 9 24 6 6 15 2 2 2 13 13 17 3 3 6 9 9 9 27 27 28 2 2 11 11 11 21 12 12 12 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 1 1 15 8 8 16 20 20 21 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 15 11 13 13 18 19 19 5 21 21 10 14 23 14 23 23 9 24 25 24 25 25 15 16 16 13 17 26 17 26 26 6 12 12 27 28 29 28 29 29 11 20 20 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 22 22 16 22 22 21 40 40 115.1284 120.3053 118.4087 121.1847 112.5028 115.9694 110.4734 123.9418 117.9328 118.1254 107.326 113.4096 110.036 109.6484 108.9505 107.4097 113.9374 106.9739 108.2096 108.2523 111.142 108.099 118.9747 121.9508 118.9612 112.3475 110.1215 103.8047 111.7344 107.5769 110.9552 123.2461 120.3282 116.3203 110.9137 109.6938 111.9233 107.3613 109.1899 107.5988 121.3431 118.8041 119.7743 119.384 122.4846 118.1294 111.6145 109.5227 109.671 108.5748 108.7154 108.6856 113.0206 109.3927 111.4483 108.0231 107.8021 106.9156 110.9087 108.4063 113.7401 107.4482 108.3956 107.7123 118.7198 119.556 121.7242 118.2989 118.9419 122.7592 117.3899 122.1492 120.4593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 11 11 11 13 13 13 10 10 13 13 10 10 11 11 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 4 4 5 5 7 7 7 14 14 14 23 23 23 7 7 7 10 10 10 23 23 23 6 6 16 16 6 6 15 15 2 2 17 17 26 26 2 2 2 13 13 13 26 26 26 2 2 11 11 11 11 30 30 1 1 15 15 8 8 16 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 12 12 12 15 15 10 10 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 17 26 11 20 9 24 25 9 24 25 15 16 15 16 3 12 3 12 10 14 23 10 14 23 34 35 36 34 35 36 37 38 39 37 38 39 16 22 16 22 6 24 25 6 24 25 6 24 25 27 28 29 27 28 29 27 28 29 2 20 2 20 21 30 21 30 3 6 3 6 3 6 31 32 33 31 32 33 31 32 33 1 22 1 22 8 22 8 22 21 40 21 40 20 40 20 44.2859 -80.9551 160.2133 -26.7296 156.5002 -82.345 158.0655 41.8119 101.2718 -18.3177 -134.5713 -165.5748 10.5138 10.7065 -173.2049 1.6304 -174.6407 -174.7196 9.0093 -76.843 161.8996 41.5731 154.6288 33.3714 -86.9551 -62.7255 176.8794 58.864 68.6208 -51.7744 -169.7898 -58.2724 -176.0098 64.2122 172.2135 54.4761 -65.3019 -0.2661 179.7413 179.6978 -0.2949 164.595 -76.5409 42.0309 -71.8113 47.0527 165.6245 45.479 164.3431 -77.0851 55.0086 173.4373 -67.2074 -64.9357 53.493 172.8483 176.813 -64.7583 54.597 -1.5604 175.1789 -177.7674 -1.028 -175.3685 4.1006 0.7206 -179.8103 147.893 -35.7199 -87.7536 88.6335 34.2616 -149.3513 65.4324 -174.3013 -55.1095 -60.1577 60.1087 179.3005 179.79 -59.9436 59.2482 -2.4256 177.5024 -179.2477 0.6803 179.9527 -0.0549 0.4605 -179.5471 179.913 -0.5431 -0.0144 179.5295 179.6867 0.1347 -0.3056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6204999999998 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906299 0.000000 6.454616 3.582627 0.000000 6.244638 6.283854 7.362754 0.000000 5.203870 6.256222 8.317134 2.195280 0.000000 5.161504 2.842560 2.328359 5.053617 6.023507 0.000000 8.550963 6.536219 4.637654 5.428450 7.342998 3.744679 0.000000 5.117766 5.565724 7.236155 1.254568 1.254585 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97470 1.00939 1.09454 0.91668 1.78952 1.79662 1.80219 0.22789 0.22716 0.22743 0.76126 0.85278 0.91571 0.64961 0.78503 0.94635 1.13226 0.85935 0.94517 0.89614 1.12281 1.04395 1.29936 0.25543 0.19203 0.43772 1.13248 0.85917 0.97305 0.85446 1.10941 1.25444 1.03166 0.25584 0.36608 0.35266 1.13266 0.85890 0.98435 0.91752 1.07432 1.19590 1.05421 0.27620 0.34642 0.36656 1.13267 0.85888 0.98562 0.91852 0.95761 1.32212 1.04165 0.20881 0.41287 0.35797 1.15914 0.83098 0.81859 0.72503 0.97078 0.98214 1.14979 0.10812 0.04619 0.40320 1.15938 0.83085 0.83494 0.74337 1.03216 0.98654 1.00471 0.16838 0.14979 0.13130 1.15951 0.83051 0.89644 0.58512 0.96438 1.02484 0.98509 0.06560 0.17154 0.30127 1.17434 0.81405 0.73646 0.52420 0.85227 0.87399 0.88161 0.04270 0.08082 0.02514 1.17423 0.81410 0.73090 0.68681 0.85405 0.89522 0.92339 0.15037 0.16725 0.13276 1.17424 0.81401 0.76010 0.25374 0.83758 0.94116 0.84851 -0.06658 -0.20337 0.20342 1.17432 0.81394 0.74632 0.58056 0.73106 0.93919 0.93462 0.02701 0.15236 0.09945 1.17443 0.81402 0.78871 0.23094 0.89384 0.86035 0.77034 0.05554 0.14552 0.14500 1.17418 0.81421 0.72371 0.71006 0.92216 0.89614 0.91698 0.22672 0.16315 0.21626 1.17427 0.81378 0.77235 0.23942 0.95967 0.78770 0.84939 -0.12017 0.02118 0.16734 1.17424 0.81393 0.74604 0.58481 0.94553 0.92618 0.78865 0.14931 0.19272 0.22888 1.17419 0.81429 0.72787 0.68010 0.94948 0.93706 0.84967 0.24447 0.21772 0.10558 1.17423 0.81428 0.73382 0.69680 0.93176 0.86419 0.91155 0.22422 0.14713 0.17301 1.17423 0.81428 0.73434 0.68933 0.91457 0.93383 0.85612 0.18605 0.21835 0.14214 1.17427 0.81390 0.73522 0.72652 0.85385 0.91155 0.85995 -0.05407 0.07390 0.25958 1.17423 0.81387 0.76309 0.32531 0.95799 0.80627 0.87334 -0.30566 -0.07783 0.21143 1.17430 0.81397 0.75073 0.55049 0.96327 0.90883 0.77369 0.18164 0.13962 0.19409 0.52403 0.25490 0.50714 0.19840 0.52053 0.21771 0.51418 0.21755 0.50943 0.24096 0.51804 0.25643 0.51651 0.24550 0.50991 0.17967 0.51272 0.26273 0.50914 0.23356 0.51054 0.23246 0.51735 0.27343 0.51548 0.25351 0.52047 0.24159 0.51815 0.23206 0.51605 0.25755 0.51786 0.28208 0.50499 0.17997 -2.1047 -2.0286 1.4321 3.2552 -147.5244 -154.0105 -133.4323 -17.7902 -5.5144 -6.8482 -2.5353 -9.0214 11.5568 -17.7902 -5.5144 -6.8482 -44.3116 -56.8891 -20.4379 -57.4936 27.1956 15.4832 -14.0421 12.8134 6.0307 3.4012 -5819.6713 -4049.1189 -536.5776 19.9671 -95.5034 -77.9110 -36.3065 16.9969 37.2400 -1734.4235 -1038.5695 -699.4616 -16.7556 -26.2643 68.7258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6204999999998 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.975161 0.000000 6.570580 3.628770 0.000000 6.412325 6.367494 7.387783 0.000000 5.348143 6.367061 8.415083 2.283311 0.000000 5.235768 2.845250 2.346212 5.074285 6.092660 0.000000 8.597730 6.614782 4.840022 5.027003 7.087025 3.801535 0.000000 5.264197 5.656327 7.300016 1.295119 1.291589 4.956319 5.808225 0.000000 7.409126 5.302752 3.707463 4.883757 6.645362 2.560485 1.492299 5.369565 0.000000 6.579972 4.314852 2.815920 4.959930 6.464037 1.490322 2.461884 5.213452 1.563422 0.000000 4.118926 2.457459 3.632948 4.162513 4.808447 1.426076 4.501849 3.773272 3.343488 2.529752 0.000000 4.391141 1.496288 2.429629 6.965362 7.351365 2.495826 6.121606 6.473645 4.734165 3.872049 2.832981 0.000000 5.386980 2.517340 1.262667 6.434904 7.272602 1.402892 4.764936 6.211597 3.471260 2.485670 2.464477 1.533884 0.000000 7.995123 5.606102 3.379454 6.261283 7.889042 3.153635 2.535971 6.651532 1.541519 2.537973 4.174332 4.666976 3.485098 0.000000 2.779390 1.386113 4.106726 5.004159 5.017656 2.462728 5.918314 4.271384 4.694702 3.820730 1.432515 2.433443 2.856112 5.310732 0.000000 4.624254 3.725719 4.823036 2.753435 3.639784 2.479214 4.236973 2.478095 3.389516 2.934071 1.409203 4.225515 3.757641 4.560268 2.448048 0.000000 4.779369 2.487943 3.259199 7.309348 7.652191 3.311659 6.476747 6.821809 4.993777 4.590005 3.517175 1.538535 2.543164 4.626840 3.150507 4.731389 0.000000 8.496879 6.945078 5.825653 3.944661 6.142931 4.299423 1.482168 4.913998 2.473226 3.090087 4.592155 6.760566 5.513103 3.833840 6.011559 3.902276 7.200545 0.000000 9.837426 7.822360 5.780761 6.010173 8.138775 5.048392 1.479926 6.896044 2.520178 3.791715 5.782545 7.183199 5.857150 2.864543 7.171876 5.504446 7.317396 2.433404 0.000000 1.806481 2.411661 5.521412 4.778840 4.169053 3.756238 6.858559 3.755415 5.738348 4.975318 2.463756 3.710164 4.271661 6.488754 1.415613 2.817938 4.206397 6.699057 8.111352 0.000000 4.076867 4.179406 6.052605 2.377144 2.376576 3.753286 5.491920 1.476956 4.738004 4.332385 2.433263 5.036364 4.897320 5.889151 2.794488 1.409276 5.458108 4.925099 6.701247 2.401915 0.000000 2.778963 3.706773 6.379469 3.647998 2.769910 4.287519 6.708070 2.487199 5.786270 5.211419 2.864129 4.868352 5.141287 6.762164 2.460111 2.475025 5.276046 6.268160 7.935560 1.400919 1.410262 0.000000 6.907862 5.150235 4.310034 4.124392 5.811168 2.714469 2.152656 4.570712 1.122239 2.200746 3.028169 4.776157 3.780115 2.161229 4.346832 2.804293 4.845473 2.607672 3.017877 5.205990 4.019569 5.102973 0.000000 7.241060 4.710560 2.331164 6.011127 7.514667 2.096054 2.822482 6.274480 2.176454 1.101697 3.382565 4.037274 2.512290 2.649888 4.501947 3.978703 4.859913 3.710790 3.990075 5.760470 5.358500 6.145200 3.086436 0.000000 6.618339 4.681412 3.690509 4.391409 5.959869 2.112538 2.587793 4.719694 2.214156 1.102292 2.686152 4.546851 3.270114 3.493321 3.995221 2.712611 5.410003 2.697720 4.057792 4.955046 4.002612 4.988645 2.665236 1.784182 0.000000 4.839111 2.057865 2.582036 7.952669 8.281829 3.337841 6.903102 7.437828 5.573641 4.596140 3.793672 1.100157 2.140644 5.398045 3.278685 5.201581 2.188180 7.608114 7.955980 4.462548 5.983689 5.714900 5.748354 4.539151 5.248934 0.000000 8.688994 6.102520 3.250491 7.075214 8.764412 3.625974 2.777216 7.503027 2.193335 2.829030 4.848977 5.042652 3.731008 1.104195 5.960912 5.336293 5.164033 4.220689 2.982890 7.224637 6.716534 7.577051 3.094454 2.494332 3.754812 5.594827 0.000000 7.291993 4.821501 2.785696 6.481355 7.841405 2.773419 3.473160 6.661262 2.177212 2.715916 3.781248 3.766697 2.792857 1.103428 4.699501 4.438419 3.573148 4.636173 3.947536 5.927267 5.713039 6.384376 2.517102 2.850414 3.783190 4.498337 1.778745 0.000000 8.649535 6.425246 4.397556 6.533664 8.213641 4.099957 2.884491 7.009177 2.205184 3.514381 4.941122 5.501096 4.465007 1.103085 6.061869 5.155837 5.208751 4.117223 2.695276 7.140594 6.391285 7.310181 2.482823 3.716966 4.375033 6.273353 1.799103 1.780555 0.000000 5.712486 4.643220 5.035186 2.372387 3.929084 2.765398 3.351855 2.645028 2.787414 2.636829 2.195912 4.915432 4.154708 4.159078 3.456105 1.089501 5.379882 2.847446 4.599702 3.906019 2.149616 3.438518 2.210595 3.719522 2.278853 5.886201 4.915019 4.301574 4.677065 0.000000 4.729811 2.807297 3.684922 6.511989 6.906321 3.125479 5.958604 6.067987 4.471587 4.321059 3.115410 2.199755 2.818795 4.211753 2.964148 4.109540 1.104499 6.589057 6.750381 3.901781 4.800546 4.749631 4.115302 4.802600 5.113345 3.112882 4.950004 3.224038 4.659099 4.708550 0.000000 5.871194 3.439757 3.076891 8.033571 8.574758 3.750804 6.520453 7.672105 5.067353 4.807325 4.281397 2.172681 2.786165 4.374694 4.137796 5.482979 1.103813 7.438478 7.202031 5.273607 6.353073 6.299675 5.072979 4.889437 5.757745 2.522138 4.771089 3.276138 4.898598 5.983713 1.793050 0.000000 4.457870 2.694649 4.212084 7.922512 7.974472 4.255649 7.534971 7.288777 6.049666 5.611919 4.227633 2.173739 3.493720 5.708551 3.519042 5.405064 1.102677 8.188933 8.383013 4.306642 5.910710 5.476452 5.819929 5.902527 6.363327 2.519395 6.256634 4.647873 6.236743 6.170442 1.793708 1.792817 0.000000 8.334600 7.058830 6.347596 3.305224 5.537946 4.603763 2.178387 4.360262 2.804299 3.648104 4.635794 6.965605 5.878223 4.109123 6.004712 3.733128 7.227338 1.118764 2.807511 6.532486 4.567919 5.949975 2.477434 4.448794 3.348893 7.908184 4.723280 4.827538 4.189533 2.659935 6.475820 7.530003 8.157963 0.000000 9.511400 7.977962 6.677697 4.602389 6.852624 5.307106 2.121540 5.687745 3.421343 4.004716 5.642582 7.781983 6.476509 4.639555 7.054882 4.921392 8.261475 1.103577 2.611298 7.714970 5.860717 7.224720 3.661665 4.449308 3.531214 8.585311 4.860341 5.542496 4.840763 3.859328 7.672634 8.455701 9.264559 1.798197 0.000000 7.826228 6.380248 5.577154 3.518207 5.591172 3.878501 2.147349 4.365661 2.743643 2.774752 4.042439 6.366610 5.160185 4.244920 5.414460 3.322144 7.000268 1.103634 3.399522 6.047193 4.306635 5.612840 2.876378 3.456669 2.035599 7.177383 4.611354 4.879542 4.746077 2.339673 6.463970 7.354418 7.945400 1.795721 1.773315 0.000000 10.176321 7.930025 5.475502 6.929305 8.978560 5.197688 2.136423 7.718812 2.790689 3.999221 6.130205 7.100586 5.759942 2.550029 7.456902 6.086679 7.174028 3.395866 1.100669 8.520624 7.363981 8.508125 3.475355 3.952671 4.482622 7.782609 2.364183 3.637293 2.326010 5.293894 6.710771 6.896961 8.255813 3.834871 3.603688 4.245145 0.000000 10.661458 8.699972 6.612888 6.393223 8.615298 5.883093 2.107733 7.397140 3.444536 4.519486 6.590795 8.116219 6.735700 3.909592 8.008566 6.205110 8.348402 2.616158 1.104560 8.904428 7.347966 8.642345 3.953616 4.641947 4.581419 8.857891 3.871927 5.001062 3.775857 5.223723 7.800713 8.247517 9.419175 3.105320 2.307085 3.591412 1.777807 0.000000 9.879345 8.060201 6.346534 5.819340 7.911399 5.424138 2.185099 6.726707 2.886005 4.354650 5.973182 7.470159 6.283041 3.154627 7.326000 5.569655 7.409353 2.790098 1.118682 8.157805 6.646307 7.888404 2.986683 4.741826 4.652359 8.329279 3.559089 4.140571 2.650087 4.668626 6.709784 7.323805 8.427375 2.705411 3.047792 3.836407 1.800017 1.795374 0.000000 2.944962 4.596703 7.454579 3.986932 2.442574 5.379026 7.651664 2.701406 6.795334 6.270833 3.955667 5.841855 6.211177 7.793677 3.458745 3.457399 6.179252 7.092899 8.848958 2.186866 2.177591 1.091796 6.054569 7.215780 5.987279 6.642772 8.635150 7.424937 8.288149 4.322943 5.644299 7.230571 6.253841 6.690984 7.999171 6.434134 9.474038 9.519788 8.740606 0.000000 0.3012924 0.2049615 0.1291996 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14878 NPrTT= 75206 LenC2= 12980 LenP2D= 40999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.75D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1467.48688273092 -1467.00597799044 0.480904740471 -1467.61540107202 -0.609423081579 -1467.96357259453 -0.348171522506 -1467.87740946249 0.086163132038 -1467.96609127744 -0.088681814947 -1468.02341131522 -0.057320037783 -1468.02579611561 -0.002384800391 -1468.02674808576 -0.000951970153 -1468.02684761221 -0.000099526449 -1468.02685277910 -0.000005166882 -1468.02691953963 -0.000066760535 -1468.02691973613 -0.000000196503 -1468.02691984320 -0.000000107068 -1468.02692000265 -0.000000159451 -1468.02692041540 -0.000000412746 -1468.02692042220 -0.000000006801 -1468.02692042295 -0.000000000753 -1468.02692042311 -0.000000000161 -1468.02692042309 0.000000000027 -1468.02692042313 -0.000000000041 -1468.02692042 21 1.463696263492e+03 -7.556951442680e+03 2.569528689485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 4160749568 MDV= 3548700465 LenX= 3548700465 LenY= 3548630328 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.28064707e-01 -7.98121968e-01 5.63442511e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 8 8 7 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 0.024684587 -0.023979785 0.003032164 0.021858330 0.003235528 -0.011756865 -0.034495258 -0.014397391 -0.011361319 -0.046793096 0.027357496 -0.006040435 0.050072351 0.011191599 0.008409291 0.008957936 0.000226340 -0.000556914 -0.004347704 0.004193136 -0.005698287 0.001083342 -0.001939754 -0.000425688 -0.011205373 -0.010240273 0.000411243 -0.004399684 -0.009174252 -0.010863448 -0.012887022 0.010555955 0.000609433 -0.028024808 -0.033193158 0.006414039 0.031295484 0.012830586 0.006733646 0.003972307 -0.010912921 0.005712246 0.019294176 -0.009265952 0.001928171 -0.014451400 0.002411154 -0.001132697 -0.001202959 0.001348427 0.009042837 -0.011323578 0.010251875 -0.011791598 -0.018032317 0.004460412 -0.000859331 -0.012981504 0.026685179 -0.001720968 -0.008083244 -0.028067474 -0.002334576 0.018933340 -0.001019379 0.002077108 0.012185897 0.009299007 0.008004988 -0.003894058 -0.004513468 0.000833761 0.001160296 0.008250013 0.001579805 -0.000219726 -0.002657339 -0.003170790 -0.002811421 -0.000929991 -0.003991057 0.005829637 -0.005219782 -0.000835825 -0.002204808 0.004902123 0.002700105 -0.001979552 0.004484587 0.000113682 -0.000423308 0.006671879 0.002977785 -0.004453728 -0.003081151 -0.000545707 0.003661030 -0.004394163 -0.000197623 0.012441883 0.006970372 0.004587040 -0.004330678 0.002816957 0.002134485 0.004008076 -0.003451777 -0.004226057 0.000573750 -0.005388637 0.002784834 -0.000938333 0.004621838 -0.004278545 0.007695597 0.004699433 0.011004757 0.001775540 0.004362751 0.000696311 0.050072351 0.012272013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1468.05330547098 -1468.05331961417 -0.000014143187 -1468.05331942118 0.000000192987 -1468.05331959951 -0.000000178331 -1468.05331969370 -0.000000094195 -1468.05331970707 -0.000000013370 -1468.05331971082 -0.000000003751 -1468.05331971087 -0.000000000044 -1468.05331971093 -0.000000000060 -1468.05331971 9 1.462139512146e+03 -7.491227895435e+03 2.537865213885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 4160749568 MDV= 3548700465 LenX= 3548700465 LenY= 3548630328 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V -100.726470 -18.837033 -18.806650 -18.806429 -18.772856 -14.218288 -14.084114 -14.004401 -10.035685 -10.018080 -10.002874 -10.001332 -10.000135 -9.989774 -9.954774 -9.952915 -9.951837 -9.951181 -9.923236 -9.920321 -9.919149 -9.897357 -9.205252 -7.031572 -7.017206 -7.016413 -1.115346 -1.023939 -0.985216 -0.959977 -0.907743 -0.849450 -0.845451 -0.801563 -0.761290 -0.740383 -0.715022 -0.712425 -0.669991 -0.656428 -0.642543 -0.619673 -0.610460 -0.593523 -0.568607 -0.541934 -0.523536 -0.513136 -0.500695 -0.483833 -0.476321 -0.466445 -0.463948 -0.446292 -0.443269 -0.440151 -0.433202 -0.421737 -0.419222 -0.404362 -0.401900 -0.396584 -0.389069 -0.386313 -0.380806 -0.370854 -0.363754 -0.358826 -0.354229 -0.349902 -0.338893 -0.333430 -0.330985 -0.323131 -0.322166 -0.318455 -0.308660 -0.288180 -0.285627 -0.274722 -0.264678 -0.246175 -0.245280 -0.235461 -0.223939 -0.174681 -0.145075 -0.090429 -0.065195 -0.043473 -0.041218 0.023775 0.045288 0.056600 0.060467 0.065606 0.077424 0.083182 0.091637 0.092800 0.102499 0.105421 0.110971 0.111520 0.118979 0.121254 0.129491 0.132722 0.135352 0.136565 0.146547 0.148234 0.156145 0.158582 0.163050 0.164587 0.174751 0.184547 0.185591 0.194660 0.198424 0.201016 0.207422 0.216312 0.219459 0.229127 0.243173 0.249672 0.253067 0.257422 0.259954 0.265990 0.269503 0.280265 0.287127 0.296807 0.299639 0.304877 0.309189 0.323753 0.326027 0.331350 0.334999 0.339144 0.344766 0.350961 0.358204 0.362628 0.367012 0.371978 0.374258 0.382182 0.385586 0.397439 0.401425 0.416865 0.425344 0.432068 0.434589 0.445585 0.453757 0.466292 0.469199 0.487185 0.495226 0.501519 0.514299 0.517401 0.530898 0.534775 0.543670 0.560969 0.575615 0.579981 0.594535 0.599306 0.631257 0.648749 0.655422 0.663384 0.665261 0.685399 0.690264 0.696886 0.715308 0.726577 0.743005 0.755683 0.781370 0.803328 0.813732 0.837342 0.854057 0.860443 0.874174 0.886792 0.898605 0.906235 0.925120 0.928099 0.931954 0.942657 0.966571 0.982722 1.001338 1.019073 1.020517 1.036008 1.037984 1.051781 1.063432 1.070850 1.076123 1.083988 1.105916 1.124430 1.124889 1.130489 1.140725 1.156879 1.163147 1.189579 1.207097 1.224720 1.237129 1.265317 1.282621 1.297307 1.347064 1.369986 1.384274 1.461100 1.542839 1.559041 1.582164 1.719720 1.753227 1.778151 5.856924 5.891179 5.897104 8.813751 22.223366 22.397021 22.478147 22.515657 22.546899 22.555648 22.568226 22.591972 22.595899 22.623874 22.632253 22.644805 22.680172 22.760995 31.341063 31.508784 31.525895 41.443851 41.528674 41.547650 41.557479 217.718388 137.016883 29.115480 29.116732 29.116865 29.116887 22.046815 22.045085 22.050025 15.955936 15.954153 15.957909 15.955022 15.954974 15.953517 15.953302 15.952066 15.957037 15.959986 15.955942 15.957226 15.957755 15.955873 21.398445 20.478697 20.497947 20.498586 2.491547 2.418075 2.512715 2.814944 2.105892 1.733645 1.839194 2.344590 1.899871 1.649227 1.818911 1.883183 1.620863 1.730624 1.471534 1.782395 1.582543 1.616787 1.833747 1.612803 1.753211 1.636787 1.912384 1.708772 1.657121 1.383244 1.342585 1.396891 1.536018 2.074697 1.449630 1.755489 1.364928 1.444604 1.610720 1.145894 1.334205 1.863015 1.675324 1.380748 1.187146 1.158905 1.168449 1.122190 1.494195 1.536794 1.395567 1.653447 1.645033 1.606511 1.388411 2.441546 1.902456 2.443993 2.393513 2.160310 2.419179 2.266497 1.952867 1.664246 2.492522 1.885513 1.961125 2.712095 2.112918 2.414620 2.274485 1.428611 1.797879 1.974620 1.484088 1.376631 1.330888 1.748927 1.355110 1.879468 1.508162 1.306539 1.431620 1.559472 1.092193 1.512084 1.867204 1.472112 1.290961 1.440692 1.704748 1.593620 1.454290 1.882725 1.250800 2.123751 1.646475 1.795995 2.087617 1.532829 1.364817 1.320218 1.641930 1.785617 1.787374 1.651024 1.696962 1.286125 2.095896 1.674663 1.486994 1.647088 1.412376 1.482349 1.573549 1.860325 1.815811 1.494722 1.658565 1.966952 2.090340 1.887947 1.910552 2.163840 1.877857 2.097897 2.753425 2.417217 1.899176 2.101449 2.145900 2.088679 2.230074 1.923029 2.034729 1.950963 2.099353 1.860892 2.391685 2.141978 2.186867 2.244063 2.167383 2.031785 2.128028 2.504198 2.551201 1.854671 2.295397 2.171428 2.255621 3.139105 2.415542 2.418934 2.210033 2.419988 2.503182 2.840919 2.441122 2.643114 2.612500 2.656157 2.430546 2.391499 2.481648 2.418408 2.638239 2.517503 2.438701 2.706857 2.617774 2.725104 2.902339 2.737471 2.670305 2.730673 2.777297 2.894246 2.905443 2.901425 2.869908 2.884661 2.755821 2.770814 2.891358 2.959555 2.668524 2.835626 2.862905 2.701106 2.901891 2.666008 2.739326 2.895413 2.788770 2.717259 2.898961 3.306682 2.723348 2.683847 3.028168 2.901380 2.738324 2.777581 3.126210 2.999199 2.999714 3.339730 3.867815 3.264244 4.263968 4.132776 4.127244 5.180493 5.342659 5.403811 16.516404 16.567423 16.522067 34.873553 57.408748 57.409987 57.401528 57.407892 57.394276 57.408265 57.405557 57.397046 57.381836 57.395743 57.399747 57.381613 57.400652 57.387841 80.066400 80.071327 80.070851 105.851604 105.841051 105.842099 105.837596 561.955750 1.462139512146D+03 PT7153.500S 2017-05-15T01:48:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O O N 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 0.055293 -0.184221 -0.189261 -0.207049 -0.196723 -0.193960 -0.041423 0.015710 -0.005578 -0.529088 0.437190 -0.198830 0.121306 -0.763591 0.335072 -0.550295 -0.700421 -0.670979 -0.663235 -0.354657 0.457952 -0.450635 0.221070 0.294462 0.261760 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22400 0.97490 1.00980 1.09463 0.92183 1.78872 1.79595 1.80251 0.22830 0.22756 0.22767 0.74631 0.83991 0.91657 0.67300 0.80802 0.96604 1.13237 0.85927 0.95016 0.91408 1.12351 1.02442 1.27037 0.29920 0.20672 0.43477 1.13253 0.85913 0.97508 0.86706 1.09134 1.25403 1.02609 0.26315 0.38600 0.36812 1.13276 0.85883 0.99005 0.93087 1.01882 1.21753 1.05064 0.26466 0.37344 0.37800 1.13276 0.85882 0.99182 0.92855 0.93637 1.30712 1.04187 0.21804 0.41629 0.37019 1.15920 0.83097 0.81988 0.73881 0.96601 0.97330 1.14085 0.10565 0.05349 0.41108 1.15938 0.83094 0.82887 0.74466 0.94859 0.93169 1.12848 0.09590 0.12088 0.31453 1.15966 0.83047 0.89317 0.64926 0.94277 1.00217 0.96511 0.05506 0.17606 0.31350 1.17442 0.81410 0.73347 0.54594 0.86245 0.84093 0.86474 0.08284 0.03081 0.04210 1.17434 0.81408 0.73524 0.66682 0.82573 0.89497 0.90944 0.12757 0.19810 0.12664 1.17430 0.81404 0.75890 0.29926 0.83072 0.93006 0.84165 -0.07732 -0.18833 0.21551 1.17448 0.81389 0.74819 0.61275 0.70883 0.92121 0.91530 0.03477 0.15753 0.09241 1.17450 0.81405 0.78962 0.25485 0.88618 0.84861 0.75896 0.04799 0.11762 0.15422 1.17422 0.81427 0.72302 0.71834 0.91166 0.89479 0.91072 0.20910 0.17751 0.21066 1.17434 0.81386 0.76937 0.28612 0.94296 0.78126 0.83644 -0.13306 0.02364 0.18025 1.17427 0.81391 0.74707 0.58899 0.94485 0.92252 0.78186 0.13244 0.17161 0.23232 1.17422 0.81433 0.72734 0.68853 0.94517 0.93674 0.83918 0.23466 0.21560 0.10054 1.17429 0.81430 0.73355 0.69858 0.90900 0.83881 0.92962 0.18897 0.13198 0.20442 1.17429 0.81435 0.73323 0.69719 0.84644 0.94024 0.88981 0.13593 0.21494 0.18667 1.17439 0.81393 0.73324 0.75610 0.81951 0.89445 0.85226 -0.07745 0.05402 0.26298 1.17434 0.81389 0.76100 0.39459 0.95118 0.77638 0.86005 -0.30186 -0.08054 0.22758 1.17433 0.81401 0.75136 0.56216 0.95884 0.90222 0.76915 0.16522 0.14842 0.20021 0.51530 0.27486 0.50556 0.21614 0.51518 0.23306 0.51114 0.21767 0.50809 0.25923 0.51165 0.25924 0.51246 0.25743 0.50648 0.17480 0.50834 0.26308 0.50502 0.24335 0.50678 0.23715 0.50710 0.28527 0.51245 0.25967 0.51678 0.26531 0.51581 0.23639 0.51279 0.26214 0.50964 0.29694 0.50098 0.18431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O O N 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 0.010440 -0.214886 -0.222541 -0.215583 -0.201831 -0.199244 -0.103917 0.012785 0.008196 -0.472934 0.401226 -0.179365 0.153400 -0.744287 0.324818 -0.509840 -0.676305 -0.623518 -0.633088 -0.283428 0.423405 -0.445923 0.209840 0.278299 0.251760 0.271196 0.232673 0.229113 0.230111 0.318720 0.228580 0.251630 0.256063 0.207629 0.227883 0.217913 0.247799 0.225078 0.193418 0.314713 0.00000 -9.69122393e-01 -8.48572183e-01 7.87952309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4633 -2.1569 2.0028 3.8381 -145.2449 -153.1212 -135.2059 -15.9194 -4.7149 -7.0105 -0.7209 -8.5972 9.3181 -15.9194 -4.7149 -7.0105 -70.1366 -53.0436 -0.6132 -50.6672 35.7279 21.0738 -10.5848 11.8203 15.4091 0.6285 -5820.9728 -4249.5615 -484.5096 117.6254 42.1626 -28.2588 -54.6818 122.0986 31.6691 -1809.1307 -1075.9515 -725.9032 -11.0909 27.5929 99.4932 0 -1468.0533197 8.329E-9 1.15E-5 -0.5359793,-6.3918112,6.9277905,-11.8356868,-3.5054154,-5.2121548 C01 [X(C14H18Cl1N3O4)] -0.9691224 -0.8485722 0.7879523 @ 0.000010457 -0.000008273 -0.000003443 0.000031290 0.000032372 0.000018061 0.000001408 0.000000509 -0.000001159 0.000015189 -0.000016256 -0.000000625 -0.000013962 -0.000010163 -0.000002768 -0.000024626 -0.000022825 -0.000003279 0.000012751 -0.000016543 -0.000026473 0.000001587 0.000029886 0.000021423 0.000006372 -0.000011837 0.000011646 -0.000007364 0.000004792 0.000013743 0.000019135 0.000022838 0.000002416 -0.000030049 -0.000010796 -0.000008550 0.000000832 0.000028564 -0.000007164 -0.000003400 -0.000004627 -0.000009045 -0.000011347 -0.000041056 -0.000015870 0.000007508 0.000000218 -0.000001117 0.000003186 -0.000006347 -0.000005659 0.000003310 0.000016102 0.000005775 -0.000010760 0.000012060 0.000010030 -0.000011222 0.000021574 -0.000002160 -0.000001613 0.000000490 0.000000316 -0.000004549 -0.000001918 -0.000003855 0.000000137 -0.000006116 -0.000001978 -0.000004768 0.000008315 0.000000655 -0.000006538 0.000010419 -0.000007691 -0.000001369 0.000003597 -0.000010458 0.000000909 -0.000002530 0.000005488 0.000004450 -0.000002223 0.000001902 0.000003575 -0.000008552 0.000003182 0.000000466 0.000004405 -0.000001266 0.000002055 -0.000002128 -0.000005933 -0.000000309 -0.000000506 -0.000005480 0.000000441 -0.000000964 -0.000007403 -0.000003922 -0.000002687 0.000008902 -0.000002935 -0.000002503 -0.000000399 0.000015832 -0.000018500 0.000013161 -0.000000255 0.000005189 0.000000595 0.000000453 -0.000001368 0.000005186 -0.000003667 0.000001408 0.000007946 0.000001311 -0.000004015 0.000001350 309.6204999999998 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000042343 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H18ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6204999999998 0 1 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1054.inp" -scrdir="/scratch/" chk=000042343-Freq.chk nprocshared=8 mem=31GB #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 000042343 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000063 0.076215 0.023213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.1698399826 264 612 264 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6204999999998 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.975160 0.000000 6.570580 3.628770 0.000000 6.412325 6.367494 7.387783 0.000000 5.348143 6.367062 8.415083 2.283311 0.000000 5.235768 2.845250 2.346212 5.074286 6.092661 0.000000 8.597730 6.614783 4.840022 5.027003 7.087025 3.801536 0.000000 5.264197 5.656327 7.300016 1.295119 1.291589 4.956319 5.808225 0.000000 7.409126 5.302753 3.707462 4.883758 6.645362 2.560485 1.492300 5.369565 0.000000 6.579971 4.314853 2.815920 4.959929 6.464037 1.490322 2.461884 5.213451 1.563422 0.000000 4.118927 2.457460 3.632947 4.162513 4.808448 1.426076 4.501849 3.773272 3.343488 2.529752 0.000000 4.391141 1.496288 2.429629 6.965362 7.351365 2.495825 6.121606 6.473645 4.734164 3.872049 2.832981 0.000000 5.386979 2.517340 1.262668 6.434904 7.272602 1.402892 4.764936 6.211597 3.471260 2.485671 2.464477 1.533884 0.000000 7.995122 5.606102 3.379454 6.261283 7.889041 3.153635 2.535970 6.651532 1.541518 2.537973 4.174332 4.666976 3.485099 0.000000 2.779390 1.386113 4.106726 5.004160 5.017656 2.462728 5.918315 4.271385 4.694703 3.820730 1.432516 2.433443 2.856112 5.310732 0.000000 4.624254 3.725719 4.823036 2.753435 3.639784 2.479214 4.236973 2.478095 3.389516 2.934070 1.409203 4.225514 3.757640 4.560268 2.448048 0.000000 4.779369 2.487943 3.259199 7.309348 7.652191 3.311659 6.476747 6.821809 4.993777 4.590005 3.517175 1.538535 2.543164 4.626841 3.150507 4.731389 0.000000 8.496878 6.945079 5.825652 3.944660 6.142930 4.299423 1.482168 4.913997 2.473226 3.090086 4.592155 6.760565 5.513104 3.833839 6.011559 3.902276 7.200545 0.000000 9.837426 7.822361 5.780760 6.010173 8.138774 5.048392 1.479925 6.896043 2.520178 3.791716 5.782544 7.183198 5.857150 2.864542 7.171876 5.504446 7.317396 2.433404 0.000000 1.806480 2.411661 5.521412 4.778841 4.169053 3.756239 6.858559 3.755415 5.738348 4.975318 2.463757 3.710164 4.271661 6.488754 1.415613 2.817938 4.206396 6.699058 8.111353 0.000000 4.076866 4.179406 6.052605 2.377144 2.376577 3.753286 5.491921 1.476956 4.738004 4.332384 2.433264 5.036364 4.897320 5.889151 2.794488 1.409275 5.458108 4.925099 6.701247 2.401916 0.000000 2.778964 3.706774 6.379469 3.647999 2.769910 4.287519 6.708070 2.487199 5.786270 5.211419 2.864130 4.868353 5.141287 6.762164 2.460112 2.475026 5.276046 6.268160 7.935560 1.400920 1.410262 0.000000 6.907861 5.150236 4.310034 4.124391 5.811168 2.714469 2.152657 4.570712 1.122240 2.200746 3.028168 4.776156 3.780115 2.161229 4.346833 2.804293 4.845474 2.607672 3.017877 5.205990 4.019569 5.102973 0.000000 7.241059 4.710560 2.331163 6.011127 7.514667 2.096054 2.822482 6.274479 2.176453 1.101697 3.382564 4.037273 2.512289 2.649887 4.501947 3.978703 4.859913 3.710790 3.990075 5.760470 5.358499 6.145200 3.086436 0.000000 6.618339 4.681413 3.690509 4.391409 5.959869 2.112539 2.587793 4.719694 2.214156 1.102291 2.686152 4.546851 3.270114 3.493321 3.995222 2.712611 5.410004 2.697720 4.057792 4.955047 4.002612 4.988646 2.665237 1.784183 0.000000 4.839111 2.057865 2.582037 7.952668 8.281828 3.337841 6.903103 7.437828 5.573640 4.596140 3.793671 1.100157 2.140644 5.398045 3.278685 5.201581 2.188179 7.608114 7.955980 4.462548 5.983689 5.714900 5.748354 4.539151 5.248934 0.000000 8.688994 6.102521 3.250490 7.075214 8.764412 3.625974 2.777216 7.503027 2.193335 2.829031 4.848977 5.042652 3.731008 1.104195 5.960913 5.336294 5.164033 4.220689 2.982890 7.224637 6.716535 7.577051 3.094454 2.494332 3.754813 5.594827 0.000000 7.291993 4.821501 2.785695 6.481355 7.841404 2.773418 3.473160 6.661262 2.177212 2.715917 3.781247 3.766696 2.792857 1.103429 4.699501 4.438418 3.573148 4.636172 3.947536 5.927267 5.713038 6.384376 2.517102 2.850414 3.783190 4.498337 1.778745 0.000000 8.649534 6.425246 4.397555 6.533664 8.213641 4.099956 2.884490 7.009177 2.205184 3.514381 4.941122 5.501095 4.465007 1.103084 6.061869 5.155836 5.208751 4.117223 2.695276 7.140594 6.391285 7.310181 2.482823 3.716966 4.375032 6.273353 1.799103 1.780555 0.000000 5.712486 4.643220 5.035185 2.372387 3.929083 2.765399 3.351855 2.645028 2.787414 2.636828 2.195912 4.915432 4.154708 4.159078 3.456105 1.089501 5.379883 2.847446 4.599702 3.906019 2.149616 3.438518 2.210595 3.719522 2.278853 5.886200 4.915020 4.301574 4.677065 0.000000 4.729811 2.807297 3.684922 6.511989 6.906322 3.125479 5.958605 6.067987 4.471587 4.321059 3.115410 2.199754 2.818795 4.211753 2.964149 4.109540 1.104499 6.589057 6.750381 3.901781 4.800546 4.749631 4.115302 4.802599 5.113346 3.112881 4.950005 3.224038 4.659099 4.708550 0.000000 5.871194 3.439758 3.076891 8.033571 8.574757 3.750803 6.520453 7.672105 5.067352 4.807325 4.281397 2.172681 2.786164 4.374694 4.137796 5.482978 1.103814 7.438477 7.202030 5.273607 6.353073 6.299676 5.072978 4.889437 5.757745 2.522138 4.771088 3.276137 4.898597 5.983713 1.793050 0.000000 4.457870 2.694649 4.212085 7.922513 7.974473 4.255649 7.534972 7.288777 6.049666 5.611919 4.227634 2.173739 3.493720 5.708552 3.519043 5.405064 1.102678 8.188933 8.383013 4.306642 5.910710 5.476453 5.819929 5.902527 6.363328 2.519395 6.256634 4.647873 6.236743 6.170442 1.793708 1.792817 0.000000 8.334600 7.058830 6.347595 3.305224 5.537946 4.603762 2.178386 4.360262 2.804299 3.648103 4.635793 6.965604 5.878223 4.109122 6.004713 3.733128 7.227338 1.118764 2.807510 6.532486 4.567919 5.949975 2.477433 4.448793 3.348893 7.908183 4.723279 4.827537 4.189533 2.659935 6.475820 7.530002 8.157963 0.000000 9.511400 7.977963 6.677697 4.602389 6.852624 5.307107 2.121541 5.687744 3.421343 4.004717 5.642582 7.781983 6.476510 4.639555 7.054883 4.921393 8.261475 1.103578 2.611299 7.714971 5.860717 7.224720 3.661665 4.449309 3.531214 8.585311 4.860341 5.542496 4.840763 3.859328 7.672635 8.455700 9.264560 1.798197 0.000000 7.826228 6.380248 5.577154 3.518206 5.591171 3.878501 2.147349 4.365661 2.743643 2.774752 4.042439 6.366609 5.160186 4.244920 5.414460 3.322144 7.000269 1.103634 3.399523 6.047193 4.306635 5.612840 2.876378 3.456669 2.035599 7.177383 4.611355 4.879542 4.746077 2.339673 6.463971 7.354418 7.945401 1.795721 1.773315 0.000000 10.176321 7.930026 5.475501 6.929305 8.978560 5.197688 2.136423 7.718812 2.790689 3.999221 6.130205 7.100585 5.759942 2.550028 7.456902 6.086679 7.174028 3.395867 1.100670 8.520624 7.363981 8.508125 3.475355 3.952671 4.482622 7.782609 2.364183 3.637293 2.326010 5.293894 6.710772 6.896960 8.255813 3.834870 3.603689 4.245146 0.000000 10.661458 8.699973 6.612887 6.393223 8.615298 5.883093 2.107733 7.397140 3.444536 4.519486 6.590795 8.116219 6.735700 3.909592 8.008567 6.205111 8.348403 2.616158 1.104560 8.904429 7.347967 8.642346 3.953616 4.641948 4.581418 8.857891 3.871927 5.001062 3.775857 5.223723 7.800713 8.247516 9.419175 3.105320 2.307086 3.591413 1.777807 0.000000 9.879345 8.060201 6.346533 5.819340 7.911398 5.424138 2.185098 6.726707 2.886005 4.354650 5.973181 7.470158 6.283041 3.154626 7.326000 5.569654 7.409353 2.790098 1.118682 8.157805 6.646307 7.888404 2.986683 4.741825 4.652359 8.329278 3.559089 4.140571 2.650087 4.668626 6.709784 7.323804 8.427375 2.705411 3.047792 3.836408 1.800018 1.795374 0.000000 2.944962 4.596703 7.454580 3.986932 2.442574 5.379026 7.651664 2.701405 6.795334 6.270832 3.955668 5.841855 6.211177 7.793677 3.458745 3.457399 6.179252 7.092898 8.848958 2.186867 2.177591 1.091795 6.054569 7.215780 5.987279 6.642772 8.635150 7.424936 8.288149 4.322942 5.644299 7.230571 6.253842 6.690984 7.999171 6.434133 9.474038 9.519788 8.740605 0.000000 C14H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6204999999998 AuxInfo=1/0/N:14,17,18,19,22,16,10,9,12,21,20,11,15,13,1,7,6,8,3,4,5,2/E:(3,4)(20,21)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:40ClOO1O1O1NNNCCC3CC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s6s9;s6;s2;s3s6s12;s9;s2s11;s11;s12;s7;s7;s1s15;s8s16;s20s21;s9;s10;s10;s12;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3012924 0.2049615 0.1291996 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= 14878 NPrTT= 75206 LenC2= 12980 LenP2D= 40999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.75D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 255 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1467.51150003709 -1467.58767687850 -0.076176841413 -1465.31276016837 2.274916710127 -1467.65141995444 -2.338659786072 -1467.48014537349 0.171274580954 -1467.98865142754 -0.508506054050 -1468.01230467299 -0.023653245451 -1468.04922493986 -0.036920266867 -1468.05284667835 -0.003621738488 -1468.05315004531 -0.000303366963 -1468.05324288863 -0.000092843323 -1468.05325204588 -0.000009157250 -1468.05325945702 -0.000007411141 -1468.05326229247 -0.000002835442 -1468.05324727346 0.000015019006 -1468.05324682175 0.000000451714 -1468.05324698979 -0.000000168050 -1468.05324698106 0.000000008735 -1468.05324801341 -0.000001032350 -1468.05324808167 -0.000000068261 -1468.05324808252 -0.000000000848 -1468.05324808275 -0.000000000228 -1468.05324808272 0.000000000023 -1468.05324808272 0.000000000006 -1468.05324808 24 1.462139714383e+03 -7.491228390822e+03 2.537865588373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 4160749568 MDV= 3548700029 LenX= 3548700029 LenY= 3548629892 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134246. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 9.59D+02 2.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 9.63D+02 1.20D+01. 120 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.69D+00 1.67D-01. 120 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.49D-03 5.16D-03. 89 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.56D-07 5.21D-05. 16 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.31D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.35D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.446 4.915 268.935 6.862 4.066 115.405 535.484 23.313 591.161 30.237 39.161 191.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3233.200S 2017-05-15T01:55:51.000+02:00 -100.72648 -18.83703 -18.80665 -18.80643 -18.77284 -14.21829 -14.08410 -14.00441 -10.03567 -10.01806 -10.00287 -10.00131 -10.00013 -9.98977 -9.95477 -9.95290 -9.95184 -9.95119 -9.92324 -9.92033 -9.91915 -9.89736 -9.20526 -7.03157 -7.01721 -7.01642 -1.11534 -1.02393 -0.98521 -0.95997 -0.90773 -0.84945 -0.84544 -0.80156 -0.76129 -0.74038 -0.71502 -0.71242 -0.66999 -0.65643 -0.64255 -0.61967 -0.61046 -0.59353 -0.56860 -0.54193 -0.52353 -0.51314 -0.50069 -0.48383 -0.47632 -0.46644 -0.46394 -0.44629 -0.44327 -0.44015 -0.43320 -0.42174 -0.41922 -0.40436 -0.40189 -0.39658 -0.38907 -0.38631 -0.38080 -0.37085 -0.36375 -0.35883 -0.35423 -0.34991 -0.33889 -0.33343 -0.33099 -0.32313 -0.32216 -0.31846 -0.30866 -0.28818 -0.28562 -0.27472 -0.26467 -0.24617 -0.24528 -0.23545 -0.22394 -0.17469 -0.14507 -0.09042 -0.06519 -0.04346 -0.04121 0.02378 0.04530 0.05661 0.06048 0.06561 0.07743 0.08318 0.09165 0.09280 0.10249 0.10544 0.11098 0.11153 0.11898 0.12127 0.12950 0.13272 0.13536 0.13658 0.14656 0.14825 0.15615 0.15858 0.16305 0.16459 0.17476 0.18455 0.18559 0.19466 0.19844 0.20104 0.20745 0.21635 0.21946 0.22912 0.24320 0.24969 0.25308 0.25743 0.25996 0.26602 0.26948 0.28028 0.28714 0.29681 0.29965 0.30488 0.30918 0.32373 0.32601 0.33135 0.33501 0.33916 0.34478 0.35100 0.35823 0.36266 0.36701 0.37198 0.37427 0.38222 0.38561 0.39742 0.40143 0.41687 0.42536 0.43209 0.43458 0.44558 0.45376 0.46629 0.46920 0.48719 0.49527 0.50152 0.51431 0.51739 0.53093 0.53483 0.54367 0.56100 0.57562 0.57999 0.59453 0.59929 0.63128 0.64875 0.65541 0.66338 0.66527 0.68544 0.69027 0.69691 0.71533 0.72660 0.74303 0.75568 0.78140 0.80333 0.81373 0.83736 0.85405 0.86046 0.87417 0.88681 0.89859 0.90625 0.92513 0.92810 0.93196 0.94267 0.96658 0.98271 1.00134 1.01908 1.02052 1.03601 1.03802 1.05180 1.06344 1.07084 1.07612 1.08399 1.10590 1.12441 1.12487 1.13047 1.14071 1.15689 1.16315 1.18959 1.20710 1.22473 1.23712 1.26532 1.28262 1.29730 1.34707 1.37000 1.38425 1.46110 1.54284 1.55907 1.58217 1.71972 1.75324 1.77816 5.85698 5.89118 5.89715 8.81377 22.22338 22.39703 22.47814 22.51566 22.54690 22.55566 22.56823 22.59197 22.59590 22.62388 22.63225 22.64480 22.68018 22.76101 31.34106 31.50880 31.52589 41.44385 41.52868 41.54766 41.55748 217.71839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O O N 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 0.010365 -0.214956 -0.222582 -0.215578 -0.201835 -0.199343 -0.103932 0.012788 0.008091 -0.472922 0.401345 -0.179493 0.153526 -0.744264 0.324995 -0.509921 -0.676217 -0.623641 -0.632963 -0.283402 0.423376 -0.445832 0.209845 0.278340 0.251734 0.271230 0.232686 0.229122 0.230056 0.318757 0.228544 0.251619 0.256058 0.207682 0.227903 0.217981 0.247738 0.225077 0.193359 0.314666 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 21 22 Cl O O O O N N N C C C C C C C C C C C C C C 0.010365 -0.214956 -0.222582 -0.215578 -0.201835 -0.199343 -0.103932 0.012788 0.217936 0.057152 0.401345 0.091737 0.153526 -0.052400 0.324995 -0.191164 0.060004 0.029924 0.033211 -0.283402 0.423376 -0.131166 0.00000 -7.39368743e-01 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