Gaussian 09 GINC-KIMIK2023 CBGUSER 000030049 EM64L-G09RevD.01 1-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 263.61499999999984 0 1 AuxInfo=1/0/N:10,8,9,17,18,15,16,6,7,11,12,19,14,13,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24771.inp" -scrdir="/scratch/" chk=000030049.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 000030049 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 12 13 13 6 7 11 13 14 34 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 32 33 15 16 17 35 18 36 19 37 19 38 1.721 1.4216 1.3742 1.225 1.4696 1.4696 1.4627 1.3814 1.4134 1.0172 1.5295 1.0978 1.0929 1.5294 1.0969 1.0981 1.5244 1.096 1.0976 1.5244 1.0974 1.0958 1.0955 1.0969 1.5203 1.0983 1.098 1.0968 1.0928 1.3858 1.3858 1.395 1.0864 1.3949 1.0803 1.3948 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 13 13 14 4 4 4 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 30 2 2 2 11 11 32 2 2 3 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 11 11 14 34 34 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 3 5 5 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 116.4441 111.1885 110.4656 110.4826 128.0113 116.1695 115.8192 111.145 111.0448 112.1086 109.7376 104.8874 107.6845 111.1571 109.8168 110.8375 108.0577 109.5764 107.2773 111.3372 109.7887 109.6145 109.6346 109.4201 106.9432 111.32 109.5606 109.7469 109.4526 109.7084 106.951 110.4586 110.1047 109.4968 110.1019 109.4954 107.1189 110.675 111.8099 110.1859 109.9207 108.1102 105.9718 108.7423 109.4388 106.4077 110.4291 112.2985 109.4142 123.1465 109.1118 127.7417 119.3483 119.3483 121.3034 119.3486 121.2458 119.4056 119.3529 124.8956 115.7515 119.9964 119.1975 120.8061 119.9952 119.2704 120.7344 120.0003 119.9961 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 34 34 13 13 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 5 5 16 16 5 5 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 32 33 3 5 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 2 3 2 3 15 16 15 16 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 2 32 33 2 32 33 2 32 33 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 1 18 1 18 1 17 1 17 -179.9971 -59.292 58.8315 -0.0028 179.9606 58.9502 -63.5149 175.9796 -178.0083 59.5267 -60.9788 -58.9672 -178.4896 63.155 178.0011 58.4787 -59.8767 61.7705 -61.1354 -178.7096 -174.7781 62.3159 -55.2583 179.9937 -0.045 0.0046 179.9658 -179.9996 -0.0248 -0.0104 179.9644 -55.7982 -177.3949 65.4106 67.4197 -54.177 -171.3715 -177.1553 61.248 -55.9465 55.8132 -65.3889 177.4632 176.3792 55.177 -61.9709 -67.038 171.7599 54.612 52.3179 174.1336 -68.3424 174.0042 -64.1802 53.3438 -69.0043 52.8113 170.3353 -52.318 -174.1352 68.3432 68.9472 -52.87 -170.3915 -173.9903 64.1924 -53.3291 179.2608 59.1678 -63.2524 -56.7432 -176.8362 60.7436 58.4995 -61.5934 175.9864 179.974 -0.0185 -0.0003 -179.9928 -179.9726 0.0099 0.0017 179.9842 0.0067 -179.994 179.9994 -0.0014 -0.0095 179.993 -179.9936 0.009 -179.9786 -0.0145 0.0222 179.9862 179.98 0.0159 -0.0226 -179.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 9513 LenP2D= 30048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00158 0.00609 0.00635 0.00689 0.01018 0.01114 0.01685 0.01729 0.01918 0.02001 0.02043 0.02156 0.02157 0.02157 0.02158 0.02185 0.02208 0.02224 0.02253 0.02315 0.02992 0.04101 0.04414 0.04559 0.04934 0.04989 0.05088 0.05356 0.05648 0.05682 0.05834 0.05968 0.06148 0.06655 0.06774 0.07953 0.08011 0.08047 0.08507 0.08901 0.09016 0.09123 0.09299 0.11258 0.11993 0.12293 0.12545 0.13423 0.15134 0.15651 0.15990 0.16000 0.16009 0.16031 0.16105 0.18134 0.19880 0.21064 0.21349 0.22000 0.22992 0.23246 0.23655 0.24984 0.25003 0.25118 0.26455 0.28213 0.28620 0.29192 0.29474 0.29634 0.30213 0.32963 0.33796 0.33896 0.33934 0.33957 0.33986 0.34028 0.34045 0.34077 0.34118 0.34146 0.34168 0.34256 0.34432 0.34527 0.34734 0.35157 0.35187 0.35252 0.35429 0.36345 0.37318 0.38624 0.42503 0.43392 0.44829 0.46046 0.46507 0.47167 0.48013 0.49654 0.50022 0.54090 0.92481 RFO step: Lambda=-7.79255463D-09. 1 2 0.00105231 0.00000058 0.00000032 0.00000001 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 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 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 3.44965 2.81418 2.65745 2.37266 2.80984 2.80792 2.79833 2.62204 2.68312 1.93169 2.91361 2.12223 2.08874 2.91544 2.08993 2.12175 2.92089 2.09188 2.09178 2.92113 2.09217 2.09202 2.09054 2.09774 2.89973 2.11087 2.08873 2.08561 2.08571 2.68538 2.68486 2.66321 2.07277 2.66650 2.06301 2.66113 2.06662 2.65934 2.06694 2.01926 1.94483 1.97043 1.97788 2.22713 2.00398 2.05207 1.93854 1.93008 1.90217 1.90398 1.91751 1.87033 1.93454 1.89076 1.94170 1.92024 1.90099 1.87470 1.93112 1.90825 1.89843 1.93205 1.91302 1.87996 1.93372 1.89564 1.90905 1.91065 1.93295 1.88068 1.92071 1.92926 1.90863 1.92850 1.90907 1.86677 1.91918 1.96984 1.90050 1.90873 1.89533 1.86830 1.85825 1.90331 1.89979 1.93559 1.96922 1.89633 2.17514 1.87886 2.22918 2.05103 2.14471 2.08744 2.10574 2.09730 2.08014 2.08932 2.09014 2.10372 2.07487 2.10262 2.10570 2.09036 2.09314 2.09968 2.08038 2.08416 2.11864 2.86113 -1.33265 0.73359 -0.03338 3.11067 1.03115 -1.08543 -3.13711 -3.00289 1.16371 -0.88797 -1.02992 -3.13831 1.08807 3.00809 0.89970 -1.15711 1.44365 -0.69278 -2.76484 -2.60758 1.53917 -0.53289 3.13208 -0.00696 -0.00580 3.13835 -3.14079 0.00098 -0.00300 3.13877 -0.98606 -3.11838 1.11622 1.14577 -0.98655 -3.03513 -3.09195 1.05892 -0.98966 0.98795 -1.11123 3.12364 3.07879 0.97961 -1.06870 -1.15382 3.03018 0.98187 0.94196 3.07695 -1.15548 3.06027 -1.08792 0.96284 -1.15160 0.98339 3.03415 -0.94448 -3.07992 1.15268 1.14573 -0.98971 -3.04029 -3.06618 1.08157 -0.96901 -3.12354 1.09131 -1.04066 -0.95137 -3.01970 1.13151 1.08177 -0.98656 -3.11853 3.14097 -0.00069 -0.00079 3.14074 -3.14116 0.00062 0.00062 -3.14079 0.00023 -3.14159 -3.14130 0.00007 0.00010 -3.14127 3.14152 0.00014 -3.14121 0.00051 0.00061 -3.14085 3.14104 -0.00068 -0.00077 3.14069 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 -0.00002 0.00002 0.00005 0.00005 0.00008 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00006 -0.00001 -0.00011 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 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0.00005 0.00014 0.00006 0.00006 0.00009 0.00002 0.00005 -0.00005 -0.00008 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00004 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00008 0.00004 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00008 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00072 -0.00077 -0.00075 -0.00025 -0.00030 0.00002 0.00005 0.00006 0.00008 0.00011 0.00012 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 0.00042 0.00047 0.00042 0.00046 0.00051 0.00046 -0.00022 -0.00028 -0.00008 -0.00013 0.00020 0.00024 0.00005 0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00007 0.00005 0.00003 0.00006 0.00003 0.00004 0.00006 0.00004 0.00002 0.00006 0.00006 0.00003 0.00006 0.00007 0.00003 0.00007 0.00007 -0.00005 -0.00010 -0.00010 -0.00007 -0.00011 -0.00011 -0.00006 -0.00010 -0.00010 0.00008 0.00013 0.00018 0.00007 0.00012 0.00017 0.00010 0.00015 0.00020 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00004 -0.00005 0.00004 0.00000 0.00006 0.00004 -0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00004 -0.00004 -0.00006 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00009 0.00004 -0.00006 0.00002 0.00005 0.00005 0.00006 -0.00015 0.00005 0.00001 0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00005 -0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00008 0.00008 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00177 -0.00181 -0.00185 -0.00061 -0.00063 0.00007 0.00010 0.00011 -0.00008 -0.00005 -0.00004 -0.00011 -0.00012 -0.00012 0.00002 0.00002 0.00002 0.00057 0.00059 0.00054 0.00042 0.00045 0.00040 -0.00037 -0.00038 -0.00019 -0.00021 0.00054 0.00062 0.00036 0.00043 0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00007 0.00006 0.00004 0.00005 0.00004 0.00002 0.00008 0.00007 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00006 0.00020 0.00017 0.00005 0.00020 0.00016 0.00015 0.00029 0.00026 0.00009 0.00011 0.00001 0.00004 -0.00005 -0.00010 0.00003 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 3.44955 2.81423 2.65740 2.37270 2.80984 2.80798 2.79837 2.62203 2.68307 1.93169 2.91359 2.12223 2.08875 2.91542 2.08992 2.12175 2.92091 2.09188 2.09178 2.92112 2.09216 2.09201 2.09054 2.09772 2.89968 2.11086 2.08872 2.08560 2.08570 2.68542 2.68488 2.66318 2.07278 2.66646 2.06301 2.66114 2.06662 2.65933 2.06695 2.01932 1.94479 1.97039 1.97782 2.22713 2.00396 2.05209 1.93852 1.93005 1.90219 1.90399 1.91754 1.87033 1.93450 1.89074 1.94170 1.92027 1.90101 1.87470 1.93112 1.90825 1.89842 1.93205 1.91303 1.87994 1.93371 1.89565 1.90905 1.91065 1.93294 1.88069 1.92074 1.92925 1.90861 1.92852 1.90905 1.86678 1.91909 1.96988 1.90045 1.90874 1.89538 1.86835 1.85830 1.90315 1.89985 1.93560 1.96923 1.89635 2.17519 1.87884 2.22915 2.05102 2.14476 2.08741 2.10576 2.09726 2.08016 2.08932 2.09006 2.10380 2.07487 2.10263 2.10568 2.09040 2.09313 2.09966 2.08040 2.08418 2.11861 2.85936 -1.33446 0.73174 -0.03400 3.11004 1.03123 -1.08534 -3.13701 -3.00297 1.16365 -0.88802 -1.03003 -3.13843 1.08795 3.00812 0.89972 -1.15709 1.44421 -0.69219 -2.76430 -2.60716 1.53962 -0.53249 3.13171 -0.00734 -0.00599 3.13815 -3.14025 0.00160 -0.00265 3.13920 -0.98606 -3.11838 1.11623 1.14572 -0.98660 -3.03517 -3.09197 1.05889 -0.98968 0.98802 -1.11117 3.12368 3.07884 0.97965 -1.06868 -1.15374 3.03025 0.98192 0.94192 3.07693 -1.15550 3.06024 -1.08793 0.96282 -1.15164 0.98337 3.03412 -0.94448 -3.07993 1.15267 1.14574 -0.98971 -3.04029 -3.06616 1.08157 -0.96901 -3.12349 1.09151 -1.04050 -0.95132 -3.01950 1.13167 1.08192 -0.98626 -3.11827 3.14106 -0.00057 -0.00078 3.14078 -3.14121 0.00052 0.00064 -3.14081 0.00019 3.14159 -3.14136 0.00003 0.00006 -3.14129 3.14152 0.00017 -3.14119 0.00053 0.00061 -3.14086 3.14106 -0.00066 -0.00078 3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.004735 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 12 13 13 6 7 11 13 14 34 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 32 33 15 16 17 35 18 36 19 37 19 38 1.8255 1.4892 1.4063 1.2556 1.4869 1.4859 1.4808 1.3875 1.4198 1.0222 1.5418 1.123 1.1053 1.5428 1.1059 1.1228 1.5457 1.107 1.1069 1.5458 1.1071 1.107 1.1063 1.1101 1.5345 1.117 1.1053 1.1037 1.1037 1.421 1.4208 1.4093 1.0969 1.411 1.0917 1.4082 1.0936 1.4073 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 13 13 14 4 4 4 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 30 2 2 2 11 11 32 2 2 3 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 11 11 14 34 34 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 3 5 5 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 115.6951 111.4304 112.8972 113.3243 127.6049 114.8196 117.5752 111.0701 110.5855 108.9865 109.09 109.8654 107.1621 110.8409 108.3324 111.2511 110.0219 108.9189 107.4122 110.6449 109.3346 108.7718 110.6982 109.6082 107.7135 110.7942 108.612 109.3805 109.4722 110.7499 107.7553 110.0488 110.5385 109.3563 110.4951 109.3816 106.9582 109.9608 112.8635 108.8907 109.3621 108.5945 107.0458 106.4697 109.0514 108.8501 110.9013 112.828 108.6516 124.6264 107.651 127.7225 117.5154 122.8829 119.6017 120.65 120.1666 119.1834 119.7093 119.7562 120.5345 118.881 120.4713 120.6477 119.7689 119.9282 120.3029 119.1971 119.4139 121.3891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 34 34 13 13 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 5 5 16 16 5 5 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 32 33 3 5 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 2 3 2 3 15 16 15 16 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 2 32 33 2 32 33 2 32 33 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 1 18 1 18 1 17 1 163.9306 -76.3551 42.0315 -1.9126 178.2283 59.0808 -62.1907 -179.7433 -172.053 66.6756 -50.8771 -59.0099 -179.8118 62.3416 172.351 51.549 -66.2975 82.7149 -39.6934 -158.4137 -149.4036 88.188 -30.5323 179.4548 -0.3986 -0.3321 179.8144 -179.9539 0.0562 -0.172 179.8381 -56.4972 -178.67 63.955 65.6476 -56.5252 -173.9003 -177.1556 60.6716 -56.7035 56.6055 -63.6688 178.9715 176.4019 56.1275 -61.2322 -66.1091 173.6165 56.2568 53.9701 176.296 -66.2041 175.3408 -62.3332 55.1666 -65.982 56.344 173.8438 -54.1149 -176.4665 66.044 65.6455 -56.706 -174.1956 -175.6792 61.9692 -55.5203 -178.9659 62.5275 -59.6256 -54.5092 -173.0159 64.831 61.9811 -56.5255 -178.6786 179.9645 -0.0393 -0.0452 179.951 -179.975 0.0354 0.0354 -179.9543 0.0132 180.0 -179.9831 0.0038 0.006 -179.9815 179.9956 0.008 -179.9781 0.0292 0.0351 -179.9576 179.9684 -0.039 -0.0441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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12.543533 12.893665 8.843359 7.678282 5.226652 2.813918 2.426169 2.437883 1.408208 1.407261 0.000000 12.496733 4.788582 6.003674 2.155537 6.807973 1.123038 2.746017 2.184264 3.352219 2.823997 2.805682 3.769905 5.795351 8.080261 9.069877 8.585718 10.362436 9.940443 10.736984 0.000000 11.433050 4.043516 4.652029 2.121793 5.969096 1.105316 3.406769 2.181084 3.930971 3.498512 2.650148 2.830081 4.756204 7.141201 8.309259 7.409125 9.528138 8.752997 9.706907 1.793182 0.000000 12.987510 4.778942 6.580791 2.112986 6.961361 3.402073 1.105945 3.931998 2.184413 3.502476 2.651861 3.832323 6.089792 8.365502 9.208641 9.109003 10.595890 10.508430 11.167178 3.744150 4.220937 0.000000 13.397427 5.194750 7.025709 2.162843 7.368375 2.756947 1.122782 3.363364 2.182680 2.828988 2.818911 4.285893 6.520285 8.774988 9.592433 9.537864 10.983638 10.935151 11.577071 2.568851 3.756266 1.796363 0.000000 13.881406 6.483405 7.061992 3.446973 8.479276 2.175488 3.930888 1.106974 3.501975 2.196359 4.637626 5.166607 7.252241 9.651837 10.822023 9.861124 12.037124 11.180612 12.182378 2.484533 2.514809 4.974013 4.170946 0.000000 13.393363 5.859534 6.360856 2.768392 7.924296 2.168153 3.353054 1.106923 2.819837 2.182363 4.091353 4.394715 6.616507 9.113144 10.339473 9.286769 11.563290 10.631819 11.677251 3.093267 2.480364 4.165350 4.052804 1.787821 0.000000 14.254583 6.195259 7.351958 2.759755 8.415561 3.342419 2.167072 2.815068 1.107129 2.180873 4.088370 4.846242 7.268986 9.743840 10.805622 10.191001 12.131222 11.586579 12.468838 4.038536 4.160777 2.477895 3.090693 3.838551 2.649895 0.000000 15.234807 6.986938 8.505613 3.444798 9.233853 3.928259 2.176984 3.502622 1.107047 2.197182 4.643297 5.801127 8.223853 10.625441 11.555824 11.241965 12.932649 12.652566 13.418873 4.162577 4.974094 2.522787 2.481608 4.358484 3.841827 1.788522 0.000000 15.578805 7.631000 8.598943 3.940749 9.835305 3.503635 3.505994 2.193792 2.193351 1.106265 5.399577 6.243669 8.636331 11.132365 12.240810 11.488722 13.544399 12.868489 13.814663 3.839967 4.346054 4.349010 3.842487 2.560295 2.505466 2.505178 2.558216 0.000000 14.985988 6.968068 8.243866 3.376563 9.149735 2.827903 2.830404 2.181454 2.181892 1.110074 4.629774 5.757204 8.083444 10.482129 11.475487 10.990687 12.808117 12.375231 13.203044 2.654286 3.835810 3.842626 2.659401 2.498517 3.094715 3.094213 2.502067 1.781140 0.000000 10.550331 2.611036 4.493696 2.173915 4.620954 2.642475 3.016287 4.146319 4.400666 4.705545 1.117023 2.176897 3.850097 5.984283 6.828817 6.757195 8.188943 8.127544 8.744621 2.536929 2.760054 3.352683 2.949442 4.765538 4.629315 4.864484 5.146749 5.791225 4.724648 0.000000 10.831470 2.657702 4.759354 2.115269 4.779853 3.387715 2.527356 4.603281 3.991358 4.851248 1.105310 2.158230 4.040944 6.196414 6.997493 7.039221 8.392123 8.425240 9.007119 3.653285 3.716912 2.243142 2.841554 5.504516 4.834449 4.222179 4.612885 5.862414 5.096884 1.786980 0.000000 9.701823 2.123383 2.989397 2.756679 4.039644 3.683426 3.894361 4.677821 4.849009 5.469872 2.186557 1.103657 2.849203 5.267933 6.415801 5.672508 7.670533 7.058465 7.929580 4.463429 3.418200 3.786739 4.652184 5.510345 4.397532 4.582240 5.759947 6.291851 6.080594 3.100631 2.484031 0.000000 9.425714 2.120849 2.511894 2.762639 3.911060 2.947127 4.215056 4.141646 5.148192 5.281346 2.210635 1.103710 2.600031 5.067993 6.301444 5.339239 7.510809 6.721747 7.672371 3.581138 2.241229 4.534464 4.729761 4.682755 4.056770 5.118022 6.167058 6.154202 5.733196 2.583891 3.102083 1.793146 0.000000 6.561178 2.280592 3.220423 5.920921 1.022207 6.589075 6.870110 8.036065 8.274820 8.824843 4.489740 3.768618 2.039817 2.098713 2.574034 3.392020 3.980179 4.547151 4.764751 6.746984 6.161178 6.662311 7.039967 8.634312 8.127247 8.369659 9.016662 9.840941 9.031607 4.369823 4.437546 4.236841 4.249065 0.000000 4.964237 4.611010 4.933037 8.256555 2.646516 8.876850 9.161575 10.341620 10.594480 11.146631 6.811667 6.091742 4.032490 2.188382 1.096864 3.452367 2.167203 3.918899 3.418493 8.958247 8.397244 8.902544 9.258762 10.885612 10.438576 10.696239 11.299088 12.172889 11.304850 6.593279 6.692916 6.494759 6.478157 2.344214 0.000000 4.978309 4.155229 2.223303 7.351402 2.744381 7.598912 8.695583 8.744413 9.740586 9.965130 6.350322 4.948631 2.750104 2.179447 3.444801 1.091697 3.933090 2.179020 3.431132 8.061980 6.733477 8.712829 9.152279 9.118857 8.498826 9.561143 10.717240 10.789547 10.410045 6.454489 6.763505 5.116111 4.694019 3.754280 4.354536 0.000000 2.929805 6.815362 6.461380 10.537662 4.606192 11.051365 11.543168 12.480292 12.931179 13.411598 9.136656 8.238085 5.913337 3.451759 2.178362 3.935000 1.093606 3.445511 2.179243 11.167653 10.438396 11.311121 11.681501 12.946335 12.503931 12.970162 13.689096 14.410161 13.604974 8.925582 9.101534 8.570247 8.455713 4.674393 2.498768 5.026690 0.000000 2.927788 6.520632 4.734564 9.853468 4.663114 10.063408 11.185674 11.203363 12.251319 12.457592 8.805456 7.440228 5.129515 3.441095 3.915808 2.174267 3.443459 1.093779 2.174866 10.471425 9.163240 11.170526 11.605492 11.511712 10.948134 12.061492 13.222657 13.273499 12.881251 8.830204 9.160061 7.586944 7.189423 5.517513 5.012642 2.511407 4.345279 0.000000 1.7099374 0.0760429 0.0739515 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 9415 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1263.35205036011 -1263.34046250046 0.011587859659 -1263.62873634046 -0.288273840008 -1263.53168372629 0.097052614169 -1263.73551739871 -0.203833672415 -1263.75450546323 -0.018988064525 -1263.75531027956 -0.000804816328 -1263.75542837919 -0.000118099630 -1263.75544764643 -0.000019267236 -1263.75518118415 0.000266462273 -1263.75518167718 -0.000000493029 -1263.75518201693 -0.000000339743 -1263.75518231248 -0.000000295552 -1263.75518236526 -0.000000052785 -1263.75518236799 -0.000000002724 -1263.75518236825 -0.000000000265 -1263.75518236827 -0.000000000020 -1263.75518236832 -0.000000000045 -1263.75518237 18 1.259820114681e+03 -5.840432034135e+03 1.880000282394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19269210e+00 -1.08292748e+00 -5.32935914e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046155801 0.011036419 0.000810576 0.012730664 -0.038922353 -0.007564584 0.001622470 0.046470338 0.011675665 0.005562792 0.002311928 0.005561943 0.000272160 -0.013201822 -0.003489932 -0.010769365 0.015142215 0.007022271 -0.006995750 0.002559477 0.011015748 -0.003922168 0.000786932 -0.001491515 -0.002568168 -0.002079363 0.001196468 -0.003759674 0.001765544 -0.000222326 0.007816830 -0.002633362 0.007311570 -0.015122378 0.013387226 0.003420380 0.010416584 -0.026311513 -0.006839227 -0.036393952 0.004487985 0.002719198 0.009315409 -0.012915522 -0.003724448 0.016260444 0.026221346 0.006007505 0.005720241 -0.010769381 -0.003010709 0.002563428 0.005920027 0.001428979 -0.026746070 -0.006335724 -0.000513346 0.000048429 -0.005202611 -0.014570535 0.009172214 -0.000513293 0.001635354 0.004944104 -0.004254827 0.003631678 -0.001368287 -0.006312103 -0.013944232 0.000965244 0.005553146 -0.005206634 0.002168892 0.001610552 0.005818717 0.001909868 0.001597610 0.006056956 -0.004560000 -0.006361267 -0.000132480 -0.006679462 0.003092004 0.000803946 -0.001376312 -0.002616680 -0.007714882 0.001925861 -0.003938856 -0.014022618 -0.001548356 -0.003428785 0.005108232 -0.002899925 0.004701585 0.004240998 -0.003827199 0.007988313 -0.001317129 -0.005044658 -0.003340230 -0.000596202 -0.002296981 -0.005880093 -0.001411653 -0.011241943 -0.001395855 0.000146567 0.004779817 -0.002479767 -0.000837119 0.002769396 0.004260760 0.000996817 0.046470338 0.010964886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.77573325362 -1263.77581151434 -0.000078260717 -1263.77594050840 -0.000128994066 -1263.77594033221 0.000000176197 -1263.77594095068 -0.000000618475 -1263.77594107687 -0.000000126189 -1263.77594116496 -0.000000088090 -1263.77594116672 -0.000000001759 -1263.77594116681 -0.000000000088 -1263.77594116680 0.000000000012 -1263.77594117 10 1.258504298920e+03 -5.786223228604e+03 1.853761468904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700477 -18.807674 -18.759123 -14.056186 -13.992545 -10.057891 -9.970320 -9.965595 -9.953947 -9.927528 -9.926653 -9.926227 -9.922754 -9.919927 -9.919182 -9.915147 -9.892589 -9.891942 -9.891746 -9.179489 -7.005238 -6.991490 -6.991235 -1.017228 -0.936672 -0.883031 -0.844877 -0.807948 -0.760588 -0.727353 -0.696402 -0.693609 -0.680625 -0.665447 -0.604312 -0.583903 -0.567119 -0.561606 -0.538772 -0.529293 -0.509885 -0.493310 -0.482338 -0.444339 -0.439851 -0.435242 -0.421317 -0.413287 -0.408797 -0.402897 -0.400059 -0.395863 -0.387857 -0.381871 -0.370225 -0.358763 -0.356087 -0.349673 -0.343131 -0.338788 -0.327096 -0.321197 -0.312040 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-0.04411 0.24403 -0.05483 -0.76846 0.13010 -1.01011 0.28928 -0.47789 -0.03548 -0.28375 0.00027 -0.06529 0.15637 -0.02831 -0.26924 -0.00768 0.30375 0.25855 -0.47213 0.58156 -0.34834 -0.51718 -1.47051 -1.28148 1.79053 -0.14318 0.99030 -0.26781 0.41521 -0.52634 0.01799 -0.02129 0.29637 -0.17840 -0.39807 0.04375 0.37620 -0.47276 -0.24959 3.41606 0.59910 -0.78715 0.02774 1.97401 0.81922 1.01951 -0.16013 0.67961 -0.28634 -0.00021 0.10132 0.03447 -0.23930 -0.06239 0.00449 -0.00255 -0.09963 0.01247 0.12527 -0.00171 -0.00032 -0.01722 -0.00110 -0.00108 0.00125 -0.00479 0.07321 -0.03747 0.00054 0.01126 0.01394 -0.04893 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97454 1.01045 1.08709 0.92844 1.78267 1.80230 1.80261 0.22887 0.22740 0.22789 0.66778 0.91692 0.91548 0.58413 0.95536 0.98375 1.13236 0.85936 0.94598 0.89568 0.96869 1.18065 1.27543 0.18152 0.40204 0.47296 1.13252 0.85919 0.97381 0.85570 1.29144 1.02765 1.06534 0.43925 0.23334 0.39225 1.15938 0.83092 0.82779 0.75684 0.89116 0.96597 1.15584 0.05815 0.11517 0.32077 1.15907 0.83120 0.81971 0.73854 0.96347 1.00353 1.17214 0.12041 0.20145 0.45359 1.17435 0.81421 0.73193 0.62901 0.91398 0.85717 0.85374 0.12204 0.11822 0.14843 1.17436 0.81422 0.73274 0.62594 0.83735 0.85587 0.92793 0.06896 0.13002 0.20379 1.17429 0.81424 0.72408 0.62365 0.85472 0.88472 0.92069 0.05192 0.14921 0.19474 1.17429 0.81423 0.72427 0.62153 0.87741 0.88547 0.89605 0.10109 0.12572 0.16552 1.17430 0.81429 0.72415 0.61375 0.88628 0.87320 0.89408 0.15934 0.10549 0.15452 1.17432 0.81418 0.73353 0.62854 0.80761 0.89801 0.93315 0.02629 0.13149 0.20605 1.17446 0.81408 0.75187 0.61468 0.70353 0.90922 0.95903 0.01328 0.12511 0.20260 1.17450 0.81432 0.80027 0.13842 0.82638 0.85140 0.79477 0.09861 0.08957 0.14713 1.17439 0.81414 0.76621 0.29668 0.81189 0.93847 0.82162 -0.09699 -0.18912 0.16882 1.17434 0.81413 0.74785 0.54677 0.90985 0.91250 0.80528 0.10813 0.16335 0.25186 1.17434 0.81410 0.75199 0.55025 0.93290 0.91073 0.78304 0.06845 0.12244 0.23065 1.17438 0.81411 0.75442 0.51300 0.92522 0.90762 0.78286 0.05507 0.03978 0.21769 1.17439 0.81407 0.75378 0.53189 0.90940 0.92825 0.77650 -0.03566 0.12346 0.21900 1.17448 0.81402 0.74858 0.64456 0.75425 0.93419 0.84935 -0.03978 0.00620 0.23447 0.51022 0.31393 0.51876 0.27234 0.51764 0.26979 0.51077 0.32004 0.51369 0.29242 0.51199 0.28024 0.51197 0.28268 0.51372 0.29277 0.51548 0.26823 0.51295 0.29752 0.51092 0.29078 0.51496 0.26656 0.51295 0.24962 0.51287 0.24995 0.48984 0.17962 0.51447 0.25595 0.50504 0.18875 0.51160 0.23344 0.51123 0.23395 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.063542 -0.314689 -0.270489 -0.081989 -0.463098 -0.363080 -0.371194 -0.392261 -0.385575 -0.399396 -0.353157 -0.267852 0.264627 0.493885 -0.434072 -0.338904 -0.184160 -0.195094 -0.120310 0.175848 0.208899 0.212569 0.169196 0.193890 0.207767 0.205354 0.193506 0.216296 0.189526 0.198296 0.218477 0.237428 0.237186 0.330539 0.229571 0.306219 0.254961 0.254823 0.00000 -1.47975753e+00 -1.14233860e+00 -4.77226506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7612 -2.9035 -1.2130 4.9039 -128.9260 -114.0179 -122.7868 -5.6979 0.7845 0.7210 -7.0157 7.8923 -0.8766 -5.6979 0.7845 0.7210 -333.4262 -22.9625 6.5010 -10.9647 -36.7062 -9.9114 -46.3939 -4.9498 -1.8445 16.5273 -18175.2735 -752.4426 -293.2127 -245.9825 -35.0344 -77.2991 8.7287 -26.2935 -3.0082 -2808.0289 -2965.6548 -181.6244 54.7934 -21.4241 -22.3160 0 -1263.7759412 7.189E-9 1.007E-5 -5.2160282,5.8677563,-0.6517281,-4.2362862,0.5832783,0.5360615 C01 [X(C14H19Cl1N2O2)] -1.4797575 -1.1423386 -0.4772265 @ -0.000015841 0.000000160 0.000001859 0.000011520 0.000005523 -0.000009843 0.000000992 0.000025493 0.000011811 0.000007607 0.000018464 0.000007585 0.000016651 0.000003299 0.000010941 -0.000000561 -0.000000448 0.000008832 -0.000013562 -0.000013895 -0.000002005 0.000002013 -0.000001989 0.000002173 0.000004180 -0.000006164 0.000000804 -0.000000988 -0.000002396 0.000001491 0.000007575 -0.000005632 -0.000006162 -0.000010792 -0.000007751 0.000000610 -0.000009402 -0.000037850 -0.000014548 -0.000043208 0.000006665 -0.000008017 0.000029722 0.000001747 -0.000007591 0.000035606 0.000018935 0.000010202 -0.000016700 -0.000007095 -0.000002948 -0.000011729 -0.000015594 -0.000001708 0.000014230 0.000016814 0.000003156 0.000000638 0.000002101 0.000000201 -0.000002456 0.000002752 0.000001121 0.000002944 -0.000002449 -0.000008665 0.000000622 0.000000357 -0.000005718 0.000000072 0.000001136 0.000008208 -0.000001405 -0.000004170 0.000004339 -0.000000987 -0.000005843 -0.000003302 0.000002455 -0.000002286 -0.000003648 0.000000053 -0.000002193 0.000002014 0.000002939 0.000001841 0.000004727 0.000003314 0.000004762 -0.000005577 -0.000005213 0.000005107 -0.000002666 0.000006184 -0.000004066 -0.000002121 -0.000002307 0.000001713 0.000005435 -0.000001240 0.000000269 0.000001818 -0.000003833 0.000003561 -0.000007640 -0.000010150 -0.000007571 0.000003372 0.000001366 0.000006358 -0.000004545 -0.000000309 0.000000333 0.000006005 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,15,16,6,7,11,12,19,14,13,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000030049 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:10,8,9,17,18,15,16,6,7,11,12,19,14,13,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25656.inp" -scrdir="/scratch/" chk=000030049-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 000030049 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000019 0.095798 0.027914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.881401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.1815163571 236 544 236 75 75 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 38 38 38 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 0 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,15,16,6,7,11,12,19,14,13,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.265940 0.000000 7.057658 2.358084 0.000000 11.908154 3.743511 5.148719 0.000000 6.057868 2.255235 2.373485 5.986379 0.000000 12.239203 4.441199 5.453148 1.486901 6.542632 0.000000 13.114226 4.851812 6.512104 1.485887 7.093975 2.456260 0.000000 13.528958 5.822815 6.595043 2.497287 7.931135 1.541817 2.935236 0.000000 14.349367 6.150565 7.519733 2.493832 8.405215 2.930162 1.542785 2.533136 0.000000 14.672649 6.651096 7.766866 2.945019 8.863251 2.539048 2.542236 1.545670 1.545797 0.000000 10.662768 2.422404 4.245528 1.480814 4.653433 2.473267 2.478515 3.829998 3.832016 4.367774 0.000000 9.477780 1.489202 2.782853 2.469578 3.634566 3.182472 3.748775 4.441619 4.874622 5.315838 1.534472 0.000000 7.027523 1.406262 1.255558 4.891420 1.387523 5.389302 6.124910 6.700009 7.322090 7.710118 3.711581 2.451799 0.000000 4.639395 3.641409 3.025009 7.340858 1.419847 7.811026 8.492485 9.168786 9.773213 10.182174 6.045332 4.940450 2.519030 0.000000 4.107544 4.642403 4.422758 8.371694 2.428909 8.904733 9.408603 10.323210 10.774030 11.250040 6.987096 6.059736 3.756544 1.421044 0.000000 4.117098 4.397308 2.941742 7.884874 2.494995 8.214220 9.159080 9.456975 10.312685 10.609460 6.741191 5.444741 3.039352 1.420768 2.456128 0.000000 2.797038 5.981170 5.424888 9.710867 3.731445 10.187465 10.786910 11.582949 12.129563 12.569492 8.351822 7.355306 4.968706 2.459152 1.409309 2.841404 0.000000 2.799290 5.789848 4.299307 9.293285 3.768819 9.588753 10.569088 10.817433 11.721142 11.999132 8.145518 6.855264 4.446815 2.448831 2.822051 1.411050 2.455153 0.000000 1.825477 6.443898 5.355737 10.103537 4.232541 10.475562 11.294132 11.788578 12.543533 12.893665 8.843359 7.678283 5.226653 2.813919 2.426169 2.437883 1.408208 1.407261 0.000000 12.496733 4.788583 6.003675 2.155537 6.807974 1.123038 2.746017 2.184264 3.352218 2.823996 2.805682 3.769905 5.795351 8.080261 9.069878 8.585719 10.362437 9.940444 10.736985 0.000000 11.433050 4.043516 4.652029 2.121793 5.969097 1.105316 3.406769 2.181084 3.930970 3.498511 2.650148 2.830081 4.756204 7.141200 8.309260 7.409126 9.528138 8.752997 9.706908 1.793181 0.000000 12.987510 4.778942 6.580791 2.112987 6.961361 3.402073 1.105945 3.931998 2.184412 3.502476 2.651862 3.832323 6.089792 8.365503 9.208641 9.109003 10.595891 10.508430 11.167179 3.744151 4.220937 0.000000 13.397427 5.194750 7.025709 2.162843 7.368375 2.756947 1.122782 3.363365 2.182680 2.828989 2.818912 4.285893 6.520285 8.774988 9.592434 9.537865 10.983638 10.935151 11.577072 2.568851 3.756266 1.796363 0.000000 13.881406 6.483405 7.061992 3.446973 8.479277 2.175488 3.930888 1.106974 3.501975 2.196358 4.637627 5.166606 7.252240 9.651837 10.822023 9.861124 12.037125 11.180612 12.182378 2.484532 2.514809 4.974013 4.170946 0.000000 13.393363 5.859534 6.360856 2.768392 7.924296 2.168154 3.353055 1.106923 2.819838 2.182363 4.091354 4.394715 6.616507 9.113144 10.339474 9.286770 11.563291 10.631820 11.677252 3.093267 2.480364 4.165350 4.052805 1.787821 0.000000 14.254582 6.195259 7.351958 2.759755 8.415561 3.342419 2.167072 2.815067 1.107129 2.180873 4.088371 4.846242 7.268986 9.743840 10.805623 10.191001 12.131223 11.586579 12.468839 4.038536 4.160777 2.477895 3.090693 3.838551 2.649895 0.000000 15.234807 6.986939 8.505614 3.444798 9.233853 3.928259 2.176985 3.502623 1.107048 2.197183 4.643298 5.801128 8.223853 10.625441 11.555825 11.241965 12.932650 12.652567 13.418874 4.162578 4.974094 2.522787 2.481609 4.358484 3.841827 1.788523 0.000000 15.578805 7.631000 8.598943 3.940749 9.835306 3.503635 3.505995 2.193792 2.193352 1.106265 5.399578 6.243669 8.636331 11.132365 12.240810 11.488723 13.544400 12.868489 13.814664 3.839967 4.346054 4.349010 3.842488 2.560295 2.505466 2.505178 2.558217 0.000000 14.985988 6.968068 8.243866 3.376562 9.149735 2.827902 2.830404 2.181453 2.181892 1.110074 4.629775 5.757203 8.083443 10.482128 11.475487 10.990687 12.808117 12.375231 13.203044 2.654286 3.835809 3.842626 2.659401 2.498516 3.094715 3.094212 2.502068 1.781139 0.000000 10.550330 2.611036 4.493696 2.173916 4.620954 2.642475 3.016287 4.146320 4.400665 4.705545 1.117022 2.176897 3.850097 5.984282 6.828817 6.757195 8.188943 8.127544 8.744622 2.536929 2.760053 3.352683 2.949442 4.765538 4.629315 4.864483 5.146749 5.791225 4.724648 0.000000 10.831470 2.657703 4.759354 2.115270 4.779853 3.387716 2.527357 4.603282 3.991358 4.851249 1.105310 2.158230 4.040944 6.196414 6.997492 7.039221 8.392123 8.425240 9.007120 3.653286 3.716912 2.243143 2.841554 5.504516 4.834450 4.222180 4.612886 5.862415 5.096885 1.786980 0.000000 9.701823 2.123383 2.989397 2.756679 4.039645 3.683426 3.894361 4.677821 4.849009 5.469871 2.186557 1.103657 2.849203 5.267933 6.415801 5.672509 7.670533 7.058465 7.929581 4.463429 3.418200 3.786739 4.652184 5.510345 4.397533 4.582240 5.759947 6.291851 6.080593 3.100631 2.484031 0.000000 9.425714 2.120848 2.511894 2.762638 3.911060 2.947128 4.215056 4.141646 5.148191 5.281346 2.210635 1.103709 2.600031 5.067993 6.301444 5.339239 7.510809 6.721748 7.672371 3.581138 2.241229 4.534464 4.729761 4.682755 4.056770 5.118022 6.167058 6.154203 5.733196 2.583889 3.102083 1.793145 0.000000 6.561178 2.280592 3.220423 5.920922 1.022206 6.589075 6.870110 8.036066 8.274819 8.824844 4.489740 3.768619 2.039817 2.098712 2.574033 3.392020 3.980179 4.547150 4.764751 6.746985 6.161178 6.662312 7.039968 8.634312 8.127247 8.369659 9.016663 9.840942 9.031607 4.369824 4.437546 4.236841 4.249065 0.000000 4.964237 4.611010 4.933037 8.256555 2.646516 8.876851 9.161575 10.341620 10.594479 11.146631 6.811667 6.091742 4.032490 2.188382 1.096865 3.452367 2.167203 3.918900 3.418494 8.958247 8.397244 8.902544 9.258761 10.885612 10.438577 10.696239 11.299089 12.172890 11.304850 6.593279 6.692915 6.494759 6.478157 2.344214 0.000000 4.978309 4.155228 2.223303 7.351402 2.744381 7.598912 8.695583 8.744413 9.740585 9.965129 6.350322 4.948631 2.750104 2.179447 3.444802 1.091698 3.933091 2.179020 3.431133 8.061980 6.733477 8.712829 9.152279 9.118857 8.498826 9.561142 10.717240 10.789548 10.410045 6.454488 6.763505 5.116111 4.694019 3.754280 4.354537 0.000000 2.929806 6.815361 6.461380 10.537662 4.606192 11.051364 11.543168 12.480292 12.931179 13.411597 9.136656 8.238085 5.913337 3.451759 2.178361 3.935000 1.093605 3.445511 2.179243 11.167653 10.438395 11.311121 11.681500 12.946335 12.503931 12.970162 13.689096 14.410161 13.604973 8.925581 9.101534 8.570246 8.455713 4.674393 2.498768 5.026691 0.000000 2.927788 6.520632 4.734564 9.853468 4.663114 10.063408 11.185674 11.203364 12.251319 12.457592 8.805455 7.440227 5.129515 3.441095 3.915808 2.174267 3.443460 1.093779 2.174866 10.471425 9.163240 11.170526 11.605492 11.511712 10.948134 12.061491 13.222657 13.273499 12.881250 8.830203 9.160060 7.586944 7.189423 5.517513 5.012643 2.511407 4.345280 0.000000 C14H19ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,15,16,6,7,11,12,19,14,13,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7099372 0.0760429 0.0739515 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= 12246 NPrTT= 61181 LenC2= 9415 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1263.39714357614 -1263.32884035954 0.068303216597 -1263.62473302293 -0.295892663391 -1263.55451859908 0.070214423854 -1263.73821070273 -0.183692103652 -1263.77502950548 -0.036818802746 -1263.77557269308 -0.000543187600 -1263.77579626423 -0.000223571152 -1263.77582153709 -0.000025272859 -1263.77582650690 -0.000004969818 -1263.77592757564 -0.000101068738 -1263.77592779563 -0.000000219985 -1263.77592778162 0.000000014008 -1263.77592797288 -0.000000191264 -1263.77592800372 -0.000000030837 -1263.77592800431 -0.000000000593 -1263.77592800443 -0.000000000111 -1263.77592800442 0.000000000009 -1263.77592800 18 1.258504342047e+03 -5.786223319281e+03 1.853761532872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729805. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.26D+02 1.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.07D+02 2.59D+00. 114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.55D-01 1.56D-01. 114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 9.88D-04 5.45D-03. 72 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.49D-07 3.53D-05. 9 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.40D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.59D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.403 -3.698 161.435 7.586 9.448 108.990 426.012 -8.968 318.761 14.659 35.860 181.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2393.900S Mon May 1 22:59:39 2017 -100.70048 -18.80767 -18.75912 -14.05619 -13.99254 -10.05789 -9.97032 -9.96559 -9.95395 -9.92753 -9.92665 -9.92623 -9.92275 -9.91993 -9.91918 -9.91515 -9.89259 -9.89194 -9.89174 -9.17949 -7.00524 -6.99149 -6.99124 -1.01723 -0.93667 -0.88303 -0.84487 -0.80795 -0.76059 -0.72735 -0.69640 -0.69361 -0.68062 -0.66545 -0.60431 -0.58390 -0.56712 -0.56161 -0.53877 -0.52929 -0.50988 -0.49331 -0.48234 -0.44434 -0.43985 -0.43524 -0.42132 -0.41329 -0.40880 -0.40290 -0.40006 -0.39586 -0.38786 -0.38187 -0.37022 -0.35876 -0.35609 -0.34967 -0.34313 -0.33879 -0.32710 -0.32120 -0.31204 -0.30543 -0.30300 -0.28305 -0.27473 -0.27251 -0.26712 -0.26230 -0.25716 -0.24243 -0.23793 -0.20056 -0.16856 -0.05375 -0.05332 -0.01309 -0.00277 0.03717 0.05726 0.08030 0.09114 0.09200 0.09462 0.09921 0.09924 0.10531 0.12174 0.12703 0.13295 0.13340 0.13689 0.14444 0.14704 0.15112 0.15720 0.16404 0.16671 0.17024 0.18623 0.18660 0.19502 0.19988 0.20032 0.20684 0.21306 0.21647 0.21977 0.22860 0.23545 0.23819 0.24163 0.25635 0.26019 0.26494 0.26884 0.28275 0.28853 0.29597 0.29957 0.30728 0.31092 0.32045 0.32224 0.32585 0.33838 0.34522 0.34700 0.35078 0.36112 0.36326 0.36682 0.37086 0.38911 0.38975 0.39280 0.39788 0.40648 0.41434 0.41974 0.42588 0.43005 0.44337 0.45027 0.45774 0.46931 0.47671 0.48214 0.48564 0.50333 0.51415 0.51992 0.53089 0.55154 0.56392 0.58011 0.60066 0.60940 0.61956 0.64480 0.67741 0.67879 0.68845 0.72057 0.72463 0.74529 0.77416 0.78950 0.79753 0.81238 0.82112 0.83894 0.84500 0.86703 0.87502 0.89984 0.90431 0.91773 0.93532 0.94029 0.94874 0.95491 0.96858 0.99347 1.00097 1.00693 1.02220 1.02620 1.06912 1.08720 1.09564 1.10179 1.11293 1.12379 1.13473 1.13845 1.16398 1.17731 1.18680 1.21179 1.22600 1.25286 1.27350 1.33809 1.35519 1.38908 1.41596 1.45033 1.46491 1.55838 1.66830 1.72238 5.87731 5.90845 5.91203 8.80794 22.26169 22.37616 22.47312 22.51211 22.52405 22.55858 22.58028 22.59490 22.61093 22.63456 22.66816 22.67122 22.67795 22.75911 31.48494 31.54058 41.50394 41.53052 217.70950 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.063542 -0.314698 -0.270495 -0.081975 -0.463091 -0.363186 -0.371141 -0.392156 -0.385603 -0.399451 -0.353116 -0.267866 0.264642 0.493880 -0.434059 -0.338903 -0.184156 -0.195095 -0.120312 0.175859 0.208912 0.212559 0.169191 0.193878 0.207748 0.205359 0.193512 0.216303 0.189540 0.198285 0.218468 0.237428 0.237187 0.330536 0.229562 0.306218 0.254958 0.254822 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 Cl O O N N C C C C C C C C C C C C C C -0.063542 -0.314698 -0.270495 -0.081975 -0.132555 0.021586 0.010608 0.009470 0.013268 0.006392 0.063637 0.206748 0.264642 0.493880 -0.204497 -0.032685 0.070801 0.059727 -0.120312 0.00000 -1.49194832e+00 1.13477349e+00 4.56974745e-01 2.97403465e+02 -3.69765454e+00 1.61435405e+02 7.58582693e+00 9.44758079e+00 1.08989661e+02 -12.3353 -0.0014 0.0002 0.0005 1.5046 4.8162 21.1171 27.2422 31.9375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3755 24.1259 29.5474 52.7433 66.3058 70.5421 99.2331 121.0627 146.3117 165.1659 182.5355 228.0393 242.5504 274.7626 301.9590 320.5509 328.9755 362.3602 375.0466 399.5727 411.1468 433.3460 450.5346 485.4076 504.9736 561.0825 620.7645 638.3229 655.1411 698.6182 703.3861 706.6904 760.4560 793.3140 805.4586 813.0771 826.8382 841.6983 853.0408 857.8616 907.2934 914.1632 936.2837 958.4687 974.8260 991.1818 995.2959 1008.8518 1047.1588 1050.4444 1074.3039 1086.4354 1102.4690 1114.8569 1116.7184 1127.4004 1151.5492 1159.3225 1161.6151 1183.6677 1185.9843 1246.8310 1259.2994 1261.6172 1265.2169 1284.1601 1293.7143 1297.2286 1318.9302 1331.0864 1342.7856 1348.4623 1353.6337 1369.0994 1373.3437 1395.3249 1403.8566 1451.2124 1458.5370 1461.7682 1467.6495 1472.7100 1478.1567 1479.2878 1485.6236 1511.1314 1594.8655 1610.4384 1662.7269 2823.8800 2832.9079 2890.7471 2967.3863 2986.7542 2987.9684 3022.0272 3023.9391 3031.2142 3037.1301 3039.0508 3048.2455 3057.0129 3095.2155 3125.2381 3165.2562 3171.3223 3191.0288 3545.0360 4.5406 4.8053 4.7147 5.5490 6.5445 3.7350 3.9376 3.1579 6.7130 4.9301 4.4781 2.8416 2.2753 4.9475 3.8760 3.0485 5.7780 4.1623 2.2974 3.0350 3.0070 3.9053 2.8818 3.6984 2.7248 1.9848 7.0487 1.2844 6.8324 4.6638 4.1700 6.8616 3.3496 1.2875 1.4005 1.3870 5.3750 1.4141 1.9079 1.8477 2.6099 5.3299 1.3574 1.3061 1.3199 4.6657 2.6064 6.0258 2.0236 1.8458 2.6212 2.8484 1.6304 1.8392 1.3841 2.1458 1.3300 2.6647 2.4774 1.2678 1.1239 1.6543 1.2550 2.0802 1.1828 1.2202 1.4018 1.3442 1.3450 1.3133 1.4325 1.4940 1.4518 2.6013 1.8880 1.5311 3.7303 1.0915 1.0878 1.0823 1.0889 1.0916 1.5794 1.3582 1.1060 2.3539 5.6836 6.2361 8.3948 1.0714 1.0699 1.0697 1.0627 1.0616 1.0610 1.0604 1.0866 1.0887 1.0932 1.0896 1.1035 1.1037 1.1089 1.0902 1.0907 1.0954 1.0957 1.0762 0.0008 0.0016 0.0024 0.0091 0.0170 0.0110 0.0228 0.0273 0.0847 0.0792 0.0879 0.0871 0.0789 0.2201 0.2082 0.1846 0.3684 0.3220 0.1904 0.2855 0.2995 0.4321 0.3446 0.5134 0.4094 0.3682 1.6003 0.3083 1.7278 1.3411 1.2156 2.0190 1.1413 0.4774 0.5353 0.5402 2.1651 0.5903 0.8180 0.8011 1.2658 2.6243 0.7011 0.7069 0.7390 2.7007 1.5212 3.6134 1.3074 1.2000 1.7824 1.9809 1.1675 1.3469 1.0170 1.6070 1.0391 2.1101 1.9695 1.0466 0.9314 1.5153 1.1726 1.9508 1.1156 1.1856 1.3824 1.3327 1.3785 1.3710 1.5218 1.6006 1.5673 2.8729 2.0980 1.7563 4.3315 1.3543 1.3634 1.3626 1.3819 1.3950 2.0332 1.7511 1.4382 3.1670 8.5178 9.5291 13.6741 5.0338 5.0591 5.2666 5.5134 5.5798 5.5812 5.7056 5.8540 5.8938 5.9412 5.9290 6.0412 6.0769 6.2594 6.2736 6.4383 6.4907 6.5738 7.9684 0.2739 0.6319 0.0196 0.0491 3.3278 0.1910 0.5673 1.1964 0.4281 0.7707 5.3063 3.6897 0.3344 9.4441 3.9072 5.8375 0.0923 3.1501 14.5637 30.5677 0.0064 4.5927 0.2497 1.1466 38.3520 0.3002 5.1598 43.9708 28.8546 30.0667 11.8374 9.5955 7.0699 0.8454 0.1112 43.8615 1.0839 61.8344 2.7872 10.5827 0.8557 5.8153 1.2458 2.6007 2.3041 94.3383 18.9475 266.8351 37.1747 34.1830 71.0722 24.5071 36.2725 27.1454 27.5412 5.4490 11.8350 437.4962 87.0699 21.5356 18.3639 9.8402 1.8776 3.5005 4.7466 10.3633 9.8884 18.2831 14.4613 0.4268 0.5340 0.3104 3.0623 62.6188 65.4296 0.1239 35.4152 7.1891 14.9052 1.4457 9.9741 14.9082 7.7608 39.2433 42.8038 720.7410 32.3922 54.3277 217.0991 46.1768 147.1279 95.8732 39.2635 32.3913 32.1835 34.1962 48.7446 55.1829 38.9120 23.0646 18.8017 96.7345 30.7875 13.9790 2.7168 2.7727 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