Gaussian 09 GINC-KIMIK2100 CBGUSER 000116137 EM64L-G09RevD.01 29-Aug-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 242.16539999999986 0 1 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13253.inp" -scrdir="/scratch/" chk=000116137.chk nprocshared=8 mem=21GB #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 000116137 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 10 37 17 19 42 17 18 36 6 13 14 20 9 10 8 15 16 21 9 12 22 11 12 17 23 24 25 26 27 28 29 30 31 32 33 34 35 19 38 39 40 41 1.3644 0.9698 1.2426 1.4217 0.9725 1.3988 1.4451 1.0145 1.4936 1.5396 1.5397 1.0969 1.3949 1.3948 1.4914 1.5404 1.5406 1.0987 1.395 1.3948 1.087 1.3948 1.395 1.4566 1.0862 1.0952 1.0955 1.0958 1.0958 1.0954 1.0952 1.0954 1.0954 1.0957 1.0957 1.0954 1.0952 1.5178 1.095 1.0946 1.0939 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 19 17 17 18 6 6 6 13 13 14 5 5 9 8 8 8 15 15 16 7 7 9 6 6 8 1 1 6 10 10 12 8 8 11 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 4 4 4 4 19 19 38 3 3 3 18 18 40 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 37 42 18 36 36 13 14 20 14 20 20 9 10 10 15 16 21 16 21 21 9 12 12 8 22 22 6 11 11 12 17 17 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 19 38 39 38 39 39 18 40 41 40 41 41 110.9508 107.4268 123.4748 120.1005 116.3104 112.4027 112.4063 110.0397 109.9103 105.8312 105.8395 119.1684 120.8297 120.0019 112.4734 112.4815 108.8921 109.8141 106.406 106.4054 119.9431 120.0548 120.002 119.996 120.3975 119.6065 119.8631 120.1358 120.0011 120.0054 120.9669 119.0277 119.9936 118.8508 121.1244 112.0689 110.4967 110.7917 107.6202 107.8536 107.8448 110.7846 110.4963 112.0672 107.8479 107.8558 107.6248 111.9778 110.5056 110.7845 107.7134 107.8221 107.8786 110.7867 110.4797 112.0304 107.8633 107.8396 107.6799 122.6633 120.4129 116.9145 111.5596 106.4833 109.3341 110.3178 110.2995 108.7372 109.3952 108.1204 108.4411 110.5 111.7859 108.5039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 42 42 42 18 18 36 36 17 17 17 36 36 36 13 13 14 14 20 20 6 6 6 14 14 14 20 20 20 6 6 6 13 13 13 20 20 20 5 5 10 10 5 5 9 9 15 15 16 16 21 21 8 8 8 16 16 16 21 21 21 8 8 8 15 15 15 21 21 21 7 7 12 12 7 7 9 9 1 1 6 6 10 10 17 17 10 10 12 12 4 4 4 38 38 38 39 39 39 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 10 10 19 19 19 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 19 19 19 19 19 19 19 19 19 6 11 18 40 41 2 11 2 11 19 38 39 19 38 39 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 8 22 1 11 1 11 9 12 9 12 9 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 22 6 22 11 23 11 23 12 17 12 17 8 23 8 23 2 4 2 4 3 40 41 3 40 41 3 40 41 172.1595 -7.8339 59.4268 179.8154 -62.7248 0.0038 -178.8878 175.9703 -2.9212 -89.9997 149.5851 32.2731 93.8929 -26.5223 -143.8343 62.308 -117.7373 -62.33 117.6248 179.9827 -0.0626 -65.3022 174.68 55.2158 60.6993 -59.3186 -178.7827 174.5556 54.5378 -64.9263 -55.2259 -174.6889 65.2888 178.7747 59.3117 -60.7106 64.9237 -54.5394 -174.5617 179.9503 -0.0243 -0.0048 -179.9794 0.057 -179.9496 -179.9887 0.0047 -117.7615 62.3127 117.6144 -62.3113 -0.0756 179.9986 -65.2551 174.6634 55.156 60.8236 -59.2578 -178.7652 175.5969 55.5155 -63.9919 -54.9576 -174.4306 65.5131 178.9683 59.4953 -60.5611 64.1946 -55.2784 -175.3348 -179.9305 0.0443 -0.0047 179.9701 179.94 1.9485 0.0142 -177.9772 179.9982 0.0102 0.0048 -179.9833 -0.0143 177.9306 179.974 -2.0811 -28.9307 149.9873 151.0811 -30.0009 -61.5102 179.5658 58.6136 56.6292 -62.2948 176.7529 176.7739 57.8499 -63.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11438 LenP2D= 36135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.26D-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 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00204 0.00234 0.00239 0.00244 0.00255 0.00476 0.00853 0.00976 0.01139 0.01416 0.01593 0.01634 0.01668 0.01913 0.02073 0.02139 0.02146 0.02152 0.02162 0.02291 0.03758 0.03802 0.04244 0.04306 0.04658 0.04817 0.05129 0.05382 0.05391 0.05399 0.05408 0.05460 0.05464 0.05508 0.05511 0.05584 0.05775 0.05848 0.06014 0.08212 0.09515 0.11655 0.12772 0.14060 0.15219 0.15837 0.15909 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16028 0.16071 0.16151 0.16413 0.16434 0.16888 0.18253 0.18464 0.19480 0.21417 0.21890 0.22297 0.23231 0.23369 0.23914 0.24975 0.25148 0.25695 0.27243 0.28409 0.28524 0.28566 0.28691 0.31145 0.32028 0.32971 0.33407 0.33844 0.34034 0.34150 0.34153 0.34159 0.34160 0.34194 0.34196 0.34197 0.34201 0.34212 0.34218 0.34224 0.34233 0.34257 0.34305 0.34418 0.35080 0.35200 0.36021 0.36186 0.39728 0.40231 0.42115 0.42694 0.44314 0.45414 0.45652 0.46119 0.46815 0.47207 0.51152 0.52874 0.63241 0.80768 0.97812 RFO step: Lambda=-2.40194721D-08. 1 2 0.00133504 0.00000085 0.00000054 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.61036 1.96259 2.45717 2.77862 1.87169 2.60125 2.79018 1.92513 2.88993 2.93315 2.93261 2.08669 2.66207 2.69730 2.89521 2.93363 2.93274 2.09528 2.68712 2.65952 2.07496 2.72162 2.68755 2.80724 2.07542 2.09129 2.08986 2.08769 2.08780 2.08993 2.09116 2.09092 2.08991 2.08765 2.08773 2.08985 2.09124 2.91463 2.08642 2.08836 2.08355 2.09227 1.86172 1.89346 2.12520 2.08824 2.06794 1.94316 1.94378 1.86790 1.93657 1.88409 1.88506 2.12565 2.09747 2.06006 1.95035 1.95514 1.87225 1.93317 1.87423 1.87413 2.10532 2.12282 2.05504 2.15060 2.06881 2.06377 2.06353 2.11907 2.10059 2.07584 2.05639 2.15095 2.12421 2.05944 2.09953 1.94458 1.92480 1.93921 1.88072 1.88433 1.88810 1.93960 1.92472 1.94473 1.88799 1.88458 1.88009 1.93837 1.93165 1.94087 1.87940 1.88045 1.89088 1.94105 1.93074 1.94039 1.89090 1.88122 1.87725 2.07516 2.11204 2.09597 1.96507 1.88135 1.89752 1.90929 1.90413 1.90570 1.95254 1.83478 1.94861 1.90854 1.91538 1.90162 3.13573 -0.00728 1.27892 -2.93466 -0.87538 0.03570 -3.11162 3.11177 -0.03555 -1.44121 2.73454 0.67080 1.76517 -0.34227 -2.40601 1.09415 -2.04628 -1.07729 2.06547 -3.13392 0.00884 -1.09578 3.09968 1.00618 1.07971 -1.00801 -3.10151 -3.14109 1.05437 -1.03913 -1.00493 -3.09849 1.09772 3.10312 1.00956 -1.07742 1.04132 -1.05224 -3.13922 -3.14055 -0.00116 -0.00010 3.13929 0.00385 -3.13634 -3.13662 0.00637 -2.02017 1.11693 2.08202 -1.06406 0.02964 -3.11644 -1.10874 3.08789 0.98524 1.08440 -1.00215 -3.10480 3.12582 1.03927 -1.06339 -0.98852 -3.09070 1.10791 3.10422 1.00204 -1.08254 1.06274 -1.03944 -3.12402 3.13352 -0.00588 -0.00375 3.14003 -3.13590 0.00138 0.00133 3.13860 3.13437 -0.01022 -0.00867 3.12993 0.00474 -3.13244 -3.13369 0.01232 0.02051 -3.11523 -3.12421 0.02323 -1.09214 -3.11741 1.08079 0.99920 -1.02607 -3.11105 3.08282 1.05755 -1.02743 -0.00002 0.00007 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 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 0.00000 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 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00001 -0.00007 0.00005 -0.00003 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00006 0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00013 -0.00006 -0.00004 -0.00005 -0.00002 0.00011 0.00016 0.00011 0.00016 0.00019 -0.00033 -0.00019 0.00003 0.00018 0.00009 0.00007 0.00008 -0.00027 -0.00029 -0.00028 0.00026 0.00026 0.00023 0.00023 0.00024 0.00024 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00063 0.00049 0.00063 0.00050 0.00061 0.00048 0.00004 0.00001 0.00000 0.00006 0.00003 0.00002 0.00009 0.00006 0.00005 0.00023 0.00024 0.00025 0.00027 0.00029 0.00030 0.00022 0.00024 0.00025 -0.00006 -0.00012 0.00007 0.00001 0.00010 0.00015 -0.00003 0.00002 0.00001 0.00006 0.00005 0.00010 -0.00003 -0.00008 -0.00008 -0.00013 -0.00011 -0.00026 -0.00006 -0.00021 0.00000 -0.00016 -0.00008 0.00002 -0.00013 -0.00006 -0.00003 -0.00018 -0.00011 -0.00012 0.00029 0.00009 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00013 0.00001 -0.00001 0.00003 -0.00003 0.00008 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00013 0.00016 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00007 -0.00001 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00006 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00002 -0.00004 -0.00001 -0.00006 0.00007 0.00012 -0.00002 -0.00008 -0.00006 -0.00002 0.00005 0.00010 0.00007 -0.00005 -0.00009 0.00001 -0.00005 0.00042 0.00045 0.00004 0.00003 -0.00001 -0.00052 -0.00039 0.00003 0.00016 -0.00035 -0.00034 -0.00035 -0.00088 -0.00087 -0.00088 0.00046 0.00045 0.00046 0.00045 0.00044 0.00042 0.00000 -0.00001 -0.00002 0.00006 0.00005 0.00004 0.00002 0.00002 0.00001 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00009 0.00008 0.00009 -0.00004 0.00008 -0.00003 0.00009 -0.00015 -0.00018 -0.00016 -0.00019 0.00162 0.00137 0.00162 0.00138 0.00156 0.00131 0.00010 0.00006 0.00003 0.00019 0.00015 0.00012 0.00017 0.00013 0.00011 0.00026 0.00028 0.00032 0.00032 0.00035 0.00039 0.00032 0.00034 0.00038 -0.00008 -0.00020 0.00016 0.00004 0.00017 0.00028 -0.00007 0.00003 0.00024 0.00019 0.00027 0.00023 -0.00014 -0.00025 -0.00009 -0.00020 -0.00087 -0.00100 -0.00092 -0.00105 -0.00053 -0.00062 -0.00051 -0.00051 -0.00061 -0.00049 -0.00049 -0.00059 -0.00048 2.61024 1.96288 2.45726 2.77860 1.87169 2.60123 2.79019 1.92513 2.88988 2.93320 2.93262 2.08669 2.66205 2.69736 2.89518 2.93368 2.93272 2.09528 2.68713 2.65951 2.07496 2.72166 2.68754 2.80717 2.07542 2.09129 2.08985 2.08769 2.08780 2.08992 2.09116 2.09092 2.08990 2.08764 2.08772 2.08984 2.09123 2.91456 2.08642 2.08834 2.08357 2.09227 1.86165 1.89359 2.12521 2.08823 2.06797 1.94313 1.94386 1.86789 1.93654 1.88408 1.88505 2.12567 2.09744 2.06007 1.95022 1.95530 1.87224 1.93315 1.87425 1.87411 2.10529 2.12287 2.05502 2.15063 2.06881 2.06375 2.06360 2.11906 2.10053 2.07588 2.05637 2.15092 2.12420 2.05946 2.09952 1.94455 1.92479 1.93922 1.88074 1.88433 1.88810 1.93960 1.92470 1.94473 1.88800 1.88458 1.88009 1.93831 1.93167 1.94085 1.87946 1.88044 1.89090 1.94105 1.93071 1.94044 1.89090 1.88124 1.87721 2.07515 2.11198 2.09604 1.96519 1.88133 1.89744 1.90923 1.90411 1.90575 1.95265 1.83485 1.94856 1.90845 1.91539 1.90157 3.13615 -0.00683 1.27896 -2.93463 -0.87539 0.03518 -3.11201 3.11180 -0.03539 -1.44155 2.73420 0.67045 1.76428 -0.34315 -2.40690 1.09461 -2.04583 -1.07682 2.06592 -3.13348 0.00926 -1.09578 3.09967 1.00616 1.07977 -1.00796 -3.10147 -3.14107 1.05439 -1.03912 -1.00487 -3.09844 1.09778 3.10317 1.00961 -1.07736 1.04141 -1.05216 -3.13913 -3.14059 -0.00108 -0.00013 3.13939 0.00371 -3.13652 -3.13678 0.00618 -2.01856 1.11830 2.08364 -1.06268 0.03120 -3.11513 -1.10864 3.08794 0.98527 1.08459 -1.00201 -3.10468 3.12599 1.03939 -1.06328 -0.98826 -3.09042 1.10823 3.10454 1.00238 -1.08215 1.06306 -1.03910 -3.12363 3.13344 -0.00608 -0.00359 3.14007 -3.13573 0.00165 0.00126 3.13864 3.13461 -0.01003 -0.00840 3.13016 0.00460 -3.13269 -3.13377 0.01212 0.01964 -3.11623 -3.12513 0.02218 -1.09267 -3.11803 1.08028 0.99869 -1.02667 -3.11154 3.08233 1.05696 -1.02790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000008 0.005861 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.434334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 10 37 17 19 42 17 18 36 6 13 14 20 9 10 8 15 16 21 9 12 22 11 12 17 23 24 25 26 27 28 29 30 31 32 33 34 35 19 38 39 40 41 1.3813 1.0386 1.3003 1.4704 0.9905 1.3765 1.4765 1.0187 1.5293 1.5522 1.5519 1.1042 1.4087 1.4274 1.5321 1.5524 1.5519 1.1088 1.422 1.4074 1.098 1.4402 1.4222 1.4855 1.0983 1.1067 1.1059 1.1048 1.1048 1.1059 1.1066 1.1065 1.1059 1.1047 1.1048 1.1059 1.1066 1.5424 1.1041 1.1051 1.1026 1.1072 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 19 17 17 18 6 6 6 13 13 14 5 5 9 8 8 8 15 15 16 7 7 9 6 6 8 1 1 6 10 10 12 8 8 11 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 4 4 4 4 19 19 38 3 3 3 18 18 40 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 37 42 18 36 36 13 14 20 14 20 20 9 10 10 15 16 21 16 21 21 9 12 12 8 22 22 6 11 11 12 17 17 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 19 38 39 38 39 39 18 40 41 40 41 41 106.6685 108.4875 121.765 119.6473 118.4843 111.3346 111.3704 107.0229 110.9574 107.9502 108.0057 121.791 120.176 118.0329 111.7465 112.0214 107.2719 110.7625 107.3854 107.3796 120.626 121.6287 117.7449 123.2204 118.5341 118.2455 118.2315 121.4136 120.3549 118.9369 117.8227 123.2402 121.7083 117.9969 120.2943 111.4161 110.2827 111.1088 107.7572 107.964 108.1801 111.131 110.2781 111.4249 108.1737 107.9783 107.7211 111.0604 110.6753 111.2036 107.6818 107.7418 108.3397 111.2137 110.6235 111.1762 108.3405 107.786 107.5585 118.8981 121.0108 120.0903 112.5902 107.7934 108.7198 109.394 109.0988 109.1883 111.8726 105.1251 111.6472 109.3513 109.743 108.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 42 42 42 18 18 36 36 17 17 17 36 36 36 13 13 14 14 20 20 6 6 6 14 14 14 20 20 20 6 6 6 13 13 13 20 20 20 5 5 10 10 5 5 9 9 15 15 16 16 21 21 8 8 8 16 16 16 21 21 21 8 8 8 15 15 15 21 21 21 7 7 12 12 7 7 9 9 1 1 6 6 10 10 17 17 10 10 12 12 4 4 4 38 38 38 39 39 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 10 10 19 19 19 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 19 19 19 19 19 19 19 19 6 11 18 40 41 2 11 2 11 19 38 39 19 38 39 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 8 22 1 11 1 11 9 12 9 12 9 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 22 6 22 11 23 11 23 12 17 12 17 8 23 8 23 2 4 2 4 3 40 41 3 40 41 3 40 179.6638 -0.4172 73.2766 -168.1436 -50.1556 2.0455 -178.2827 178.2915 -2.0367 -82.575 156.6775 38.4339 101.1367 -19.6107 -137.8543 62.6902 -117.243 -61.7241 118.3427 -179.5604 0.5064 -62.7837 177.5985 57.6497 61.863 -57.7549 -177.7036 -179.9712 60.411 -59.5378 -57.5781 -177.5302 62.8947 177.7955 57.8434 -61.7317 59.6634 -60.2887 -179.8639 -179.9404 -0.0664 -0.0059 179.8682 0.2207 -179.6992 -179.715 0.3651 -115.7474 63.9954 119.2909 -60.9662 1.6983 -178.5589 -63.5263 176.923 56.4499 62.1316 -57.4191 -177.8922 179.0963 59.5455 -60.9275 -56.638 -177.084 63.4787 177.8585 57.4125 -62.0249 60.8903 -59.5557 -178.993 179.5375 -0.3369 -0.215 179.9105 -179.6739 0.0788 0.0761 179.8288 179.586 -0.5855 -0.4967 179.3318 0.2716 -179.4755 -179.547 0.7059 1.1752 -178.4895 -179.0043 1.331 -62.5752 -178.6146 61.9249 57.2502 -58.7892 -178.2498 176.6328 60.5933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641088 0.000000 6.739132 4.460537 0.000000 4.128950 2.318792 2.870641 0.000000 2.841386 5.232560 8.639600 6.138788 0.000000 2.387963 4.236436 7.224972 4.808342 1.493571 0.000000 5.645508 6.020487 6.419764 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-118.4724 -117.7519 -116.8165 -7.1743 6.3499 -2.8548 -0.7921 -0.0717 0.8638 -7.1743 6.3499 -2.8548 66.1557 -5.1258 0.3285 7.3012 56.7673 -22.1034 -12.1642 9.5958 -9.0355 1.9555 -5860.8695 -2595.5650 -537.0588 -324.1658 107.2782 -40.2356 -26.6894 3.9643 3.9589 -1357.3501 -1014.6671 -542.2019 11.1066 15.4730 -7.8542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.512423 0.000000 6.402278 4.328525 0.000000 4.233091 2.305529 3.011332 0.000000 2.851421 5.207812 8.547701 6.316950 0.000000 2.410553 4.259500 7.281324 4.965193 1.529284 0.000000 5.772173 6.278922 7.320120 5.346858 5.130542 3.883326 0.000000 4.240559 4.897725 6.584177 4.362271 3.893291 2.490243 1.532081 0.000000 3.684693 5.067769 7.437987 5.160349 2.567693 1.408707 2.566888 1.421964 0.000000 1.381341 2.832220 6.129281 3.766198 2.563294 1.427352 4.391279 2.859435 2.431416 0.000000 2.460925 2.426485 4.998016 2.480332 3.889388 2.487824 3.882494 2.471288 2.817246 1.440217 0.000000 3.739809 3.731206 5.306875 2.955369 4.378988 2.849706 2.566979 1.407356 2.421962 2.465549 1.422190 0.000000 3.929209 6.210859 9.735553 7.240170 1.552157 2.544615 5.505120 4.483187 3.158966 3.626354 4.832866 5.150780 0.000000 3.947294 6.223247 9.099314 7.228427 1.551870 2.544919 5.501234 4.478598 3.151327 3.634967 4.836143 5.150283 2.557457 0.000000 6.513191 6.739569 7.732984 5.562963 6.087930 4.826261 1.552408 2.553362 3.623188 5.173694 4.493950 3.177357 6.195996 6.707763 0.000000 6.534184 6.730687 6.857390 5.502136 6.130353 4.856833 1.551939 2.557115 3.653232 5.189875 4.485589 3.156968 6.750462 6.253944 2.554724 0.000000 2.856753 1.300280 3.947149 1.376524 5.067104 3.824863 5.125075 3.848368 4.301805 2.505625 1.485525 2.558429 6.038498 6.040155 5.547572 5.522513 0.000000 5.170968 2.784957 2.496121 1.476500 7.558592 6.298196 6.782423 5.838063 6.606803 4.998427 3.854275 4.430863 8.491981 8.492223 6.898024 6.847602 2.492944 0.000000 5.662564 3.320605 1.470380 2.511673 8.115747 6.937418 7.572438 6.616331 7.317523 5.630719 4.614696 5.252090 9.241034 8.848775 7.914932 7.403094 3.281945 1.542356 0.000000 2.290112 4.795192 8.432979 6.270768 1.104230 2.132315 5.986667 4.622551 3.436470 2.576203 4.014373 4.820216 2.164475 2.164954 6.894231 6.930189 4.932545 7.369027 7.854168 0.000000 6.172648 7.039007 8.318679 6.336282 4.990517 3.999684 1.108776 2.141352 2.591146 4.824897 4.612530 3.442400 5.198762 5.178485 2.160550 2.160065 5.969505 7.793308 8.555283 5.968796 0.000000 4.566507 6.141529 8.450389 6.236046 2.759308 2.160520 2.744649 2.169203 1.098020 3.424846 3.915237 3.411722 3.019493 3.005560 3.822431 3.865047 5.399800 7.690960 8.390263 3.806988 2.301025 0.000000 4.644658 4.096910 4.806248 2.654454 5.477077 3.947818 2.746828 2.153594 3.412706 3.467481 2.191945 1.098265 6.209163 6.210394 3.036094 2.991533 2.805985 4.051227 4.920252 5.900416 3.800773 4.309438 0.000000 4.707872 6.833983 10.061574 7.557610 2.210951 2.839265 4.971425 4.218427 2.929303 4.116678 5.130587 5.142474 1.106664 2.839031 5.634348 6.264830 6.467862 8.895335 9.692176 3.098970 4.491325 2.450194 6.146433 0.000000 4.581166 6.986678 10.631127 8.203148 2.195975 3.502499 6.540409 5.548905 4.186391 4.517784 5.813655 6.214538 1.105907 2.788391 7.259437 7.749091 6.950011 9.405427 10.093833 2.506564 6.155330 3.943867 7.285063 1.787248 0.000000 3.780299 5.878200 9.609279 6.932638 2.205628 2.793248 5.665125 4.592238 3.461737 3.561349 4.672673 5.075727 1.104759 3.524580 6.115489 7.010238 5.754157 8.115587 8.996565 2.512688 5.499718 3.535110 6.082110 1.788671 1.790506 0.000000 3.813125 5.900957 8.474024 6.911413 2.205700 2.793493 5.657399 4.583574 3.448912 3.576442 4.678229 5.074161 3.524893 1.104818 6.978117 6.169849 5.757120 8.115971 8.293651 2.514464 5.465495 3.513642 6.083489 3.860724 3.798999 4.380605 0.000000 4.595909 6.996915 10.049967 8.192261 2.195691 3.502658 6.537656 5.545462 4.180975 4.524266 5.816028 6.214077 2.788961 1.105943 7.702188 7.320238 6.950877 9.405006 9.734550 2.506300 6.138930 3.933923 7.286074 3.169857 2.562563 3.798762 1.790511 0.000000 4.724603 6.847159 9.420789 7.547626 2.210756 2.840672 4.968495 4.214986 2.922084 4.125902 5.135433 5.143716 2.837999 1.106595 6.217966 5.702810 6.471096 8.897323 9.303646 3.099303 4.468076 2.433225 6.149573 2.671614 3.167223 3.860130 1.788824 1.786811 0.000000 6.472232 6.285722 6.958851 4.836833 6.530299 5.142375 2.206524 2.849522 4.114960 5.185363 4.245174 2.953628 6.758800 7.261248 1.106466 2.832324 5.049048 6.075056 7.144715 7.211828 3.094363 4.554261 2.476868 6.339879 7.853218 6.570855 7.431434 8.290750 6.897514 0.000000 7.588748 7.807541 8.484544 6.511270 6.994976 5.802486 2.201228 3.512692 4.516967 6.236458 5.561216 4.205452 7.032444 7.489201 1.105931 2.788295 6.591519 7.802611 8.786108 7.861848 2.500457 4.530163 3.961421 6.356830 8.058298 7.006781 7.774065 8.461234 6.881705 1.786249 0.000000 6.348570 6.774592 8.315864 5.858782 5.780902 4.648414 2.207031 2.795398 3.549263 5.078211 4.590482 3.473560 5.642141 6.559208 1.104736 3.523418 5.686396 7.185277 8.318153 6.580788 2.516869 3.680357 3.548442 5.062194 6.686957 5.440818 6.982385 7.478927 6.109901 1.785967 1.792312 0.000000 6.386186 6.760164 6.873826 5.760082 5.857866 4.703355 2.206776 2.801895 3.602272 5.107173 4.577170 3.442221 6.644729 5.739318 3.523620 1.104778 5.645128 7.102708 7.466827 6.645874 2.516282 3.756334 3.483536 6.204708 7.571476 7.053595 5.525604 6.789640 5.177066 3.853692 3.801184 4.381960 0.000000 7.606573 7.799713 7.692157 6.459125 7.031648 5.827625 2.200131 3.514932 4.540690 6.249629 5.554186 4.189696 7.526733 7.083755 2.787295 1.105902 6.570222 7.757910 8.326395 7.893149 2.499212 4.565738 3.927011 6.923191 8.503121 7.802127 7.054576 8.113454 6.417909 3.163777 2.563388 3.800152 1.792331 0.000000 6.497147 6.278488 5.927470 4.766038 6.574154 5.175026 2.207704 2.855639 4.145055 5.205093 4.238838 2.933637 7.293465 6.828728 2.833151 1.106635 5.023010 6.017277 6.550113 7.250407 3.095096 4.593687 2.422264 6.931048 8.328788 7.446264 6.647482 7.924488 6.419236 2.661717 3.164378 3.854592 1.786640 1.784956 0.000000 4.815267 3.223163 3.221777 1.018735 6.531716 5.074992 4.701322 3.957320 4.986148 4.078978 2.655804 2.596526 7.390167 7.380604 4.817628 4.748058 2.078455 2.156988 3.138364 6.652371 5.753505 6.005315 1.955785 7.560153 8.412236 7.121508 7.104060 8.403475 7.552238 4.014466 5.693731 5.235150 5.125587 5.634711 3.929183 0.000000 1.038557 1.560985 5.661158 3.583055 3.879622 3.258360 6.171068 4.659103 4.383219 1.951842 2.441166 3.854601 4.914595 4.935598 6.805651 6.819156 2.252075 4.320030 4.781933 3.313039 6.720660 5.359003 4.578335 5.667931 5.581702 4.657409 4.695934 5.599373 5.688082 6.595325 7.896115 6.703918 6.728157 7.907590 6.612714 4.323617 0.000000 6.118731 3.809474 2.728497 2.096515 8.367274 7.030737 6.988295 6.242096 7.172217 5.810453 4.550354 4.857175 9.214667 9.319490 6.904554 6.984202 3.343458 1.104086 2.174581 8.261543 8.052027 8.226812 4.257215 9.532453 10.174755 8.798570 8.985500 10.269411 9.640137 5.967608 7.719132 7.237004 7.367497 7.790731 6.064933 2.328588 5.314928 0.000000 4.978953 2.522489 3.436343 2.109192 7.544698 6.407171 7.344455 6.278373 6.888807 5.041537 4.097875 4.898645 8.393736 8.603313 7.405798 7.598392 2.660524 1.105114 2.171530 7.232851 8.307910 7.981294 4.684777 8.896441 9.251076 7.914086 8.290745 9.441278 9.104807 6.620770 8.366527 7.541188 7.863603 8.538032 6.846420 2.942042 4.044766 1.800650 0.000000 6.545899 4.119433 2.055165 3.449784 9.106209 7.965044 8.612306 7.677426 8.382558 6.624128 5.640923 6.297425 10.205676 9.873208 8.870871 8.433505 4.246864 2.172904 1.102569 8.782292 9.612984 9.462157 5.922162 10.693903 11.036938 9.908561 9.313824 10.728857 10.364437 8.045769 9.723787 9.256069 8.526675 9.325168 7.541626 4.055308 5.603900 2.493301 2.501120 0.000000 5.006408 2.808375 2.142185 2.788398 7.539353 6.497482 7.649876 6.544045 7.048710 5.167365 4.383701 5.241660 8.745355 8.214814 8.158602 7.547009 3.081264 2.181381 1.107182 7.178160 8.553353 8.115270 5.132989 9.281447 9.523712 8.556948 7.603442 9.037174 8.762065 7.503111 9.086297 8.510904 7.481343 8.539450 6.805859 3.579919 4.114616 3.090655 2.498055 1.798491 0.000000 5.884940 4.094544 0.990455 2.781823 7.826337 6.551522 6.540062 5.811323 6.648514 5.494923 4.384788 4.610716 9.052870 8.285287 7.090958 6.026488 3.554648 2.778919 2.016588 7.783026 7.501415 7.628745 4.170743 9.333600 9.951360 9.009869 7.640554 9.256629 8.558317 6.405387 7.841129 7.713757 5.963191 6.890034 5.147809 2.885421 5.260603 3.157907 3.759180 2.875063 2.347641 0.000000 0.4331361 0.2226108 0.1643098 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11357 LenP2D= 35708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.35D-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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.225994457986 -864.257692924204 -0.031698466218 -864.557988060837 -0.300295136633 -864.591550715855 -0.033562655018 -864.696914941693 -0.105364225838 -864.700228759902 -0.003313818209 -864.700954269645 -0.000725509743 -864.701134838037 -0.000180568393 -864.701142673247 -0.000007835210 -864.701015444040 0.000127229208 -864.701015575593 -0.000000131553 -864.701015783815 -0.000000208222 -864.701015911496 -0.000000127681 -864.701015948441 -0.000000036945 -864.701015949602 -0.000000001161 -864.701015949640 -0.000000000039 -864.701015949687 -0.000000000046 -864.701015950 17 8.617469196445e+02 -4.991968766511e+03 1.777778884712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 2818572288 MDV= 2427320702 LenX= 2427320702 LenY= 2427264565 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. 3.36225714e-01 -9.54414068e-01 -8.25283439e-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 41 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034254991 0.015704865 -0.004568595 -0.018240931 0.051119144 0.012869181 -0.022211522 -0.026203446 -0.001220840 0.015097651 -0.000803509 0.006130093 0.017170795 0.014469587 0.000009005 0.018747215 0.003217058 0.001192532 -0.002080939 -0.020257140 0.000593466 -0.001771321 -0.012115388 0.000019551 -0.006021277 0.003561673 -0.000396676 -0.002812118 0.002750232 0.001998392 -0.014419579 -0.021211385 -0.005401752 0.007060865 -0.006225772 -0.000959656 -0.001659751 -0.000211378 -0.003161127 -0.001888420 -0.000254774 0.003262922 0.002737405 0.000341304 -0.002557090 0.002721734 0.000087581 0.002536585 -0.010288753 -0.035450021 -0.019261053 -0.003134890 0.013806929 -0.003094755 -0.002555060 0.014051619 0.003133563 -0.006388260 0.004071797 0.000019179 0.006807883 0.000177036 0.000028220 0.005272818 -0.001940523 0.000131767 -0.005380526 -0.002898552 0.001095463 0.002025454 -0.007156722 -0.000091360 0.005372135 0.003859530 0.000402853 -0.002798383 0.000884187 -0.005636432 -0.002891924 0.000886999 0.005421168 0.005371706 0.003896892 -0.000330997 0.002016545 -0.007142988 0.000091696 -0.007023539 0.001444031 0.000226669 0.000208927 -0.006798984 0.000017914 0.002089394 0.002224392 -0.005668600 0.001818562 0.002273411 0.005545097 0.000291233 -0.006862927 -0.000018187 -0.006918698 0.001636662 -0.000176783 0.007220621 -0.001873105 -0.003293933 -0.024320435 0.009190421 0.007767395 -0.006802217 -0.000995989 -0.004169451 0.000591453 0.007284111 -0.000466838 -0.005843630 -0.000326556 -0.000869573 0.004670785 0.010882551 0.005324804 0.013903997 -0.009092854 0.003526187 0.051119144 0.010012141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.730266536437 -864.730282274760 -0.000015738323 -864.730282023648 0.000000251112 -864.730282362515 -0.000000338867 -864.730282380267 -0.000000017752 -864.730282383356 -0.000000003090 -864.730282384033 -0.000000000677 -864.730282384053 -0.000000000020 -864.730282384059 -0.000000000005 -864.730282384 9 8.604040631933e+02 -4.936542398142e+03 1.751045058863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 2818572288 MDV= 2427320702 LenX= 2427320702 LenY= 2427264565 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764987 -18.764370 -18.757664 -14.047095 -10.022644 -9.969463 -9.949298 -9.946720 -9.926999 -9.918652 -9.915030 -9.913226 -9.910543 -9.908240 -9.899018 -9.890400 -9.889805 -9.878569 -9.878386 -0.974866 -0.944070 -0.930886 -0.860833 -0.788182 -0.735604 -0.727338 -0.695517 -0.671271 -0.656830 -0.619722 -0.607852 -0.603914 -0.579923 -0.562923 -0.550038 -0.535090 -0.491251 -0.487182 -0.465155 -0.459121 -0.455326 -0.429620 -0.411620 -0.410638 -0.399975 -0.391372 -0.383458 -0.382369 -0.378501 -0.368664 -0.366344 -0.360995 -0.358210 -0.353097 -0.344425 -0.340084 -0.334377 -0.327229 -0.309907 -0.307558 -0.305960 -0.293300 -0.292617 -0.283181 -0.281685 -0.279261 -0.269569 -0.247131 -0.230036 -0.226307 -0.218059 -0.189391 -0.081616 -0.029372 0.004600 0.021182 0.044026 0.074645 0.086162 0.090189 0.102123 0.102661 0.103937 0.107796 0.113323 0.122242 0.125042 0.128091 0.130276 0.137570 0.141909 0.145895 0.154036 0.157042 0.158621 0.165767 0.173879 0.178455 0.179601 0.185349 0.186510 0.191169 0.194704 0.197955 0.199105 0.203340 0.211614 0.216981 0.222385 0.229727 0.239271 0.243232 0.249441 0.254108 0.258771 0.262830 0.270637 0.275981 0.281350 0.288400 0.300772 0.305779 0.310734 0.323011 0.325331 0.330433 0.333058 0.339685 0.342657 0.344740 0.350113 0.361295 0.371030 0.379350 0.381754 0.389721 0.398584 0.399077 0.410649 0.413654 0.418474 0.435936 0.437113 0.442030 0.453180 0.462151 0.477323 0.481252 0.507273 0.510640 0.521473 0.543172 0.555709 0.562660 0.574673 0.583954 0.591159 0.600627 0.603252 0.624403 0.636894 0.649142 0.656243 0.678190 0.733516 0.743842 0.744463 0.768134 0.794310 0.811410 0.822749 0.841167 0.851267 0.861773 0.885881 0.893512 0.920329 0.932120 0.941725 0.945800 0.948628 0.960809 0.962125 1.007328 1.009279 1.018260 1.044490 1.059483 1.080517 1.084100 1.088316 1.105997 1.106782 1.113071 1.113361 1.117260 1.123530 1.124949 1.136538 1.142073 1.157064 1.163562 1.187695 1.216836 1.224848 1.229494 1.252997 1.256684 1.289783 1.339695 1.365071 1.414428 1.460316 1.482153 1.618401 1.703433 1.788116 22.307632 22.470268 22.525073 22.548414 22.574226 22.592751 22.609224 22.619012 22.630592 22.650434 22.681267 22.695070 22.724213 22.739109 22.817350 31.487997 41.466816 41.550484 41.564348 29.115899 29.119333 29.117557 22.045417 15.956506 15.954902 15.959890 15.958189 15.952704 15.953085 15.958729 15.954379 15.953762 15.953264 15.958495 15.957106 15.957120 15.957165 15.957239 2.365225 2.557754 2.547377 2.166121 1.524064 1.422418 1.509153 1.532361 1.627579 1.659590 1.348737 1.347943 1.666344 1.472347 1.555699 1.626038 1.361017 1.532085 1.442369 1.467453 1.368779 1.461574 1.395231 1.338646 1.411557 1.108081 1.234657 1.245352 1.664226 1.140888 1.140655 1.318861 1.363620 1.352321 1.327858 1.000582 1.333605 1.091409 1.339309 1.871054 1.213178 1.427440 1.220147 1.252028 1.410689 1.942246 1.530257 1.459670 2.095466 1.673394 2.180248 2.095496 1.721097 1.779755 1.676621 1.826215 1.415022 1.420000 1.408786 1.471239 1.110956 1.252987 1.584555 1.105462 1.402898 1.345281 1.062639 1.213241 1.586227 1.258993 1.569026 1.050291 1.395127 1.299781 1.206472 1.250921 1.168354 1.273827 1.053122 0.985352 1.607691 1.033613 1.462477 1.095218 1.215404 1.083563 1.640210 1.328045 1.647193 1.301518 1.741952 1.736039 1.361887 1.481150 1.300021 1.783511 1.237662 1.578841 1.479215 1.439321 1.641565 1.728128 1.343134 1.459346 1.368345 1.732568 1.615170 1.769614 1.850539 1.307065 1.854058 1.451182 2.543804 1.705655 2.150280 1.856038 1.963145 2.061715 2.255190 2.213427 2.012870 2.514920 2.500560 2.570264 2.112679 2.738112 2.083517 2.474936 2.056086 1.852312 1.741435 2.054069 1.871253 1.748543 2.425127 1.880327 2.981404 1.874832 2.106426 1.930131 2.687690 2.157868 2.497571 2.560908 2.274875 2.423701 2.454422 2.502160 2.597556 2.642001 2.499631 2.694346 2.753843 2.943823 2.833430 2.800364 2.805462 2.859014 2.727628 2.802439 3.104604 2.845662 3.116384 2.704011 2.804838 2.835892 2.842450 2.793392 2.637584 2.705237 2.777271 2.674768 2.569859 2.705065 2.625472 2.759584 2.826607 2.570202 2.837754 2.579662 2.798737 2.821444 2.968175 3.069602 2.866457 2.540824 2.817258 2.716317 2.891865 3.209920 2.938413 2.896376 2.932764 3.620308 3.071881 4.791853 5.191955 5.107695 57.410875 57.408706 57.410512 57.412887 57.403490 57.381232 57.406190 57.397293 57.397075 57.404538 57.383751 57.385792 57.394493 57.399539 57.386987 80.073114 105.852843 105.842141 105.846420 8.604040631933D+02 PT5279S 2017-08-29T00:48:44.000+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 41 42 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.396549 -0.285256 -0.423993 -0.406951 -0.260330 0.499856 -0.292790 0.662625 -0.697647 -0.098900 0.176504 -0.621929 -0.711364 -0.710303 -0.705948 -0.703395 0.121189 -0.392632 -0.316630 0.268272 0.219648 0.261002 0.224457 0.208939 0.218966 0.228645 0.233327 0.218162 0.208122 0.202868 0.220617 0.230626 0.232435 0.218844 0.206108 0.326017 0.382490 0.232956 0.239323 0.225557 0.226593 0.330473 0.00000 -9.96946 -9.94930 -9.94672 -9.92700 -9.91865 -9.91503 -9.91323 -9.91054 -9.90824 -9.89902 -9.89040 -9.88981 -9.87857 -9.87839 -0.97487 -0.94407 -0.93089 -0.86083 -0.78818 -0.73560 -0.72734 -0.69552 -0.67127 -0.65683 -0.61972 -0.60785 -0.60391 -0.57992 -0.56292 -0.55004 -0.53509 -0.49125 -0.48718 -0.46515 -0.45912 -0.45533 -0.42962 -0.41162 -0.41064 -0.39997 -0.39137 -0.38346 -0.38237 -0.37850 -0.36866 -0.36634 -0.36100 -0.35821 -0.35310 -0.34443 -0.34008 -0.33438 -0.32723 -0.30991 -0.30756 -0.30596 -0.29330 -0.29262 -0.28318 -0.28168 -0.27926 -0.26957 -0.24713 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1.10678 1.11307 1.11336 1.11726 1.12353 1.12495 1.13654 1.14207 1.15706 1.16356 1.18770 1.21684 1.22485 1.22949 1.25300 1.25668 1.28978 1.33970 1.36507 1.41443 1.46032 1.48215 1.61840 1.70343 1.78812 22.30763 22.47027 22.52507 22.54841 22.57423 22.59275 22.60922 22.61901 22.63059 22.65043 22.68127 22.69507 22.72421 22.73911 22.81735 31.48800 41.46682 41.55048 41.56435 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76499 -18.76437 -18.75766 -14.04709 -10.02264 -9.96946 -9.94930 -9.94672 -9.92700 -9.91865 -9.91503 -9.91323 -9.91054 -9.90824 -9.89902 -9.89040 -9.88981 -9.87857 -9.87839 -0.97487 -0.94407 -0.93089 -0.86083 -0.78818 -0.73560 -0.72734 -0.69552 -0.67127 -0.65683 -0.61972 -0.60785 -0.60391 -0.57992 -0.56292 -0.55004 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85944 0.94511 0.89790 1.18294 1.02336 1.25292 0.34411 0.26998 0.50419 1.13245 0.85929 0.95717 0.89394 1.29170 1.01502 1.08839 0.47675 0.22088 0.43711 1.13237 0.85949 0.94766 0.90731 1.10503 1.13250 1.19412 0.35804 0.38408 0.42856 1.15914 0.83116 0.82155 0.72051 0.95952 0.98457 1.17100 0.11626 0.15647 0.48608 1.17429 0.81410 0.71927 0.61698 0.85475 0.92522 0.84938 0.05484 0.21290 0.01806 1.17437 0.81386 0.75242 0.41585 0.89949 0.91695 0.77462 -0.24540 -0.18832 0.22381 1.17432 0.81407 0.72023 0.62420 0.91215 0.85264 0.85459 0.19871 0.08055 0.04105 1.17437 0.81390 0.75094 0.40450 0.90833 0.90589 0.77725 -0.36800 -0.17719 0.19009 1.17438 0.81385 0.75001 0.58877 0.92981 0.92681 0.75710 0.27600 0.20907 0.24967 1.17444 0.81372 0.76610 0.43255 0.95419 0.78476 0.78701 0.13947 0.05558 0.19989 1.17422 0.81389 0.73826 0.46222 0.87770 0.91633 0.85060 -0.05440 -0.23264 0.26781 1.17432 0.81385 0.74202 0.60925 0.93001 0.91246 0.78357 0.19437 0.14504 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.412251 -0.372705 -0.449159 -0.406254 -0.239787 0.462361 -0.272507 0.619911 -0.675471 -0.107727 0.186016 -0.568561 -0.699944 -0.700567 -0.692082 -0.694893 0.200881 -0.352697 -0.319510 0.272496 0.215497 0.243096 0.192749 0.204977 0.214070 0.230093 0.229246 0.214330 0.204915 0.203701 0.215105 0.230138 0.229841 0.216096 0.201662 0.320584 0.389726 0.225033 0.240743 0.225558 0.234709 0.340578 0.00000 1.11857462e-01 -1.40189009e+00 -3.21291064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2843 -3.5632 -0.8166 3.6667 -116.7059 -117.0619 -118.4273 -2.1401 8.9637 1.4206 0.6925 0.3364 -1.0289 -2.1401 8.9637 1.4206 64.4898 -8.1861 18.6908 -1.9196 26.6773 -50.2851 0.2507 10.8712 8.6154 -1.9356 -5982.1209 -2840.1645 -647.1633 36.6716 423.5244 136.6740 -35.5896 69.1363 -56.1345 -1334.7450 -1125.3162 -593.2810 -7.7122 16.2560 59.9915 0 -864.7302824 4.437E-9 1.363E-5 0.5148502,0.2501385,-0.7649887,-1.5911362,6.6642657,1.0562005 C01 [X(C15H23N1O3)] 0.1118575 -1.4018901 -0.3212911 @ 0.000068004 -0.000027095 0.000004943 0.000010584 0.000022761 0.000004853 0.000010599 0.000016798 -0.000000177 -0.000008855 0.000013177 -0.000044225 -0.000012512 -0.000001181 0.000008721 0.000015723 -0.000023645 0.000000237 0.000002073 0.000006654 0.000009454 0.000004600 0.000001984 0.000000627 -0.000014949 0.000001688 -0.000004151 0.000007004 0.000044371 -0.000008550 -0.000009995 -0.000004494 0.000001046 -0.000000800 0.000012016 0.000003731 0.000007846 -0.000001333 -0.000008391 0.000006601 0.000002133 0.000003803 0.000000664 -0.000005978 -0.000008238 -0.000002964 -0.000004211 0.000002110 -0.000005963 -0.000054752 0.000002898 0.000000684 0.000009514 0.000031475 0.000001550 -0.000013558 -0.000020603 0.000000898 -0.000005676 0.000001436 -0.000005079 0.000000642 0.000004618 -0.000000825 -0.000003828 0.000000917 -0.000001909 0.000003881 0.000003004 -0.000001809 0.000001093 0.000002303 -0.000002905 -0.000006538 -0.000000276 0.000004134 -0.000002552 0.000005436 0.000003117 -0.000001038 -0.000003978 -0.000003137 -0.000005379 -0.000000112 -0.000001940 0.000002033 -0.000000454 0.000001763 0.000001457 0.000002696 -0.000002293 0.000003600 0.000001541 -0.000003828 -0.000002858 0.000006609 -0.000003034 -0.000001079 -0.000004078 -0.000004211 0.000005671 0.000001268 0.000002655 -0.000001813 0.000000871 0.000007405 0.000002520 0.000007785 -0.000067895 0.000011200 -0.000005676 0.000007487 0.000001219 0.000006705 -0.000003004 0.000002449 -0.000000629 0.000004926 0.000009340 -0.000011459 -0.000004252 -0.000007323 0.000000313 -0.000006160 -0.000001872 0.000001597 242.16539999999986 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000116137 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13518.inp" -scrdir="/scratch/" chk=000116137-Freq.chk nprocshared=8 mem=21GB #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 000116137 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000054 0.080987 0.026563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.3629870921 236 548 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.512423 0.000000 6.402277 4.328524 0.000000 4.233091 2.305529 3.011332 0.000000 2.851420 5.207811 8.547700 6.316950 0.000000 2.410553 4.259500 7.281324 4.965193 1.529284 0.000000 5.772174 6.278923 7.320119 5.346858 5.130543 3.883327 0.000000 4.240559 4.897725 6.584176 4.362271 3.893291 2.490243 1.532082 0.000000 3.684694 5.067770 7.437987 5.160349 2.567693 1.408708 2.566888 1.421964 0.000000 1.381341 2.832220 6.129282 3.766198 2.563293 1.427352 4.391279 2.859435 2.431416 0.000000 2.460926 2.426485 4.998015 2.480332 3.889388 2.487824 3.882494 2.471287 2.817247 1.440217 0.000000 3.739809 3.731206 5.306875 2.955369 4.378988 2.849705 2.566979 1.407356 2.421962 2.465549 1.422190 0.000000 3.929209 6.210859 9.735552 7.240169 1.552158 2.544615 5.505120 4.483187 3.158966 3.626353 4.832866 5.150780 0.000000 3.947294 6.223247 9.099314 7.228428 1.551871 2.544920 5.501234 4.478598 3.151327 3.634967 4.836144 5.150284 2.557458 0.000000 6.513191 6.739569 7.732984 5.562963 6.087930 4.826260 1.552408 2.553361 3.623188 5.173694 4.493950 3.177357 6.195995 6.707763 0.000000 6.534184 6.730687 6.857390 5.502135 6.130353 4.856833 1.551938 2.557115 3.653231 5.189875 4.485588 3.156967 6.750461 6.253944 2.554724 0.000000 2.856754 1.300280 3.947149 1.376524 5.067104 3.824863 5.125076 3.848368 4.301806 2.505626 1.485525 2.558429 6.038498 6.040156 5.547572 5.522513 0.000000 5.170969 2.784957 2.496121 1.476500 7.558591 6.298195 6.782423 5.838063 6.606803 4.998427 3.854274 4.430863 8.491980 8.492223 6.898024 6.847601 2.492944 0.000000 5.662564 3.320605 1.470380 2.511673 8.115747 6.937418 7.572438 6.616331 7.317524 5.630720 4.614696 5.252090 9.241034 8.848776 7.914932 7.403094 3.281945 1.542355 0.000000 2.290112 4.795192 8.432979 6.270768 1.104229 2.132315 5.986668 4.622552 3.436471 2.576203 4.014374 4.820216 2.164475 2.164954 6.894231 6.930189 4.932546 7.369028 7.854169 0.000000 6.172648 7.039006 8.318678 6.336281 4.990517 3.999683 1.108776 2.141352 2.591146 4.824897 4.612530 3.442399 5.198761 5.178485 2.160549 2.160065 5.969505 7.793308 8.555283 5.968796 0.000000 4.566507 6.141529 8.450389 6.236046 2.759309 2.160520 2.744650 2.169203 1.098019 3.424846 3.915237 3.411722 3.019494 3.005560 3.822430 3.865046 5.399800 7.690960 8.390263 3.806988 2.301025 0.000000 4.644658 4.096911 4.806248 2.654454 5.477077 3.947819 2.746828 2.153595 3.412707 3.467482 2.191946 1.098266 6.209163 6.210395 3.036094 2.991533 2.805985 4.051227 4.920252 5.900418 3.800772 4.309438 0.000000 4.707873 6.833982 10.061574 7.557610 2.210951 2.839265 4.971426 4.218427 2.929303 4.116678 5.130588 5.142474 1.106664 2.839031 5.634348 6.264830 6.467863 8.895335 9.692176 3.098970 4.491325 2.450195 6.146434 0.000000 4.581166 6.986678 10.631127 8.203148 2.195975 3.502500 6.540410 5.548906 4.186392 4.517784 5.813655 6.214538 1.105907 2.788391 7.259437 7.749091 6.950012 9.405427 10.093834 2.506563 6.155330 3.943867 7.285063 1.787248 0.000000 3.780299 5.878200 9.609279 6.932638 2.205627 2.793248 5.665126 4.592238 3.461737 3.561348 4.672674 5.075727 1.104758 3.524580 6.115489 7.010237 5.754158 8.115587 8.996565 2.512688 5.499718 3.535110 6.082111 1.788670 1.790506 0.000000 3.813125 5.900957 8.474023 6.911413 2.205700 2.793494 5.657399 4.583574 3.448912 3.576442 4.678228 5.074160 3.524894 1.104818 6.978116 6.169849 5.757121 8.115971 8.293651 2.514464 5.465495 3.513641 6.083489 3.860724 3.798999 4.380605 0.000000 4.595909 6.996914 10.049966 8.192261 2.195691 3.502658 6.537656 5.545462 4.180975 4.524265 5.816028 6.214077 2.788961 1.105943 7.702188 7.320238 6.950877 9.405006 9.734550 2.506299 6.138930 3.933924 7.286075 3.169857 2.562562 3.798761 1.790511 0.000000 4.724602 6.847159 9.420789 7.547626 2.210756 2.840672 4.968495 4.214986 2.922084 4.125902 5.135433 5.143716 2.837999 1.106595 6.217966 5.702810 6.471096 8.897323 9.303647 3.099303 4.468076 2.433224 6.149574 2.671614 3.167223 3.860130 1.788824 1.786811 0.000000 6.472232 6.285722 6.958851 4.836833 6.530299 5.142375 2.206524 2.849522 4.114960 5.185363 4.245174 2.953628 6.758800 7.261248 1.106466 2.832324 5.049049 6.075056 7.144715 7.211828 3.094362 4.554261 2.476869 6.339879 7.853218 6.570855 7.431434 8.290750 6.897514 0.000000 7.588749 7.807541 8.484544 6.511270 6.994976 5.802486 2.201228 3.512692 4.516967 6.236459 5.561216 4.205452 7.032444 7.489201 1.105932 2.788295 6.591519 7.802611 8.786109 7.861849 2.500457 4.530163 3.961421 6.356830 8.058299 7.006781 7.774066 8.461235 6.881706 1.786249 0.000000 6.348570 6.774592 8.315863 5.858782 5.780901 4.648414 2.207032 2.795397 3.549263 5.078211 4.590482 3.473560 5.642141 6.559208 1.104736 3.523417 5.686395 7.185277 8.318153 6.580788 2.516869 3.680357 3.548442 5.062193 6.686957 5.440818 6.982385 7.478927 6.109901 1.785966 1.792312 0.000000 6.386186 6.760164 6.873826 5.760082 5.857866 4.703356 2.206775 2.801895 3.602271 5.107173 4.577170 3.442221 6.644729 5.739318 3.523620 1.104778 5.645128 7.102707 7.466828 6.645874 2.516282 3.756334 3.483536 6.204708 7.571476 7.053595 5.525603 6.789640 5.177066 3.853692 3.801185 4.381959 0.000000 7.606573 7.799713 7.692156 6.459125 7.031648 5.827626 2.200130 3.514932 4.540689 6.249629 5.554185 4.189696 7.526733 7.083755 2.787295 1.105902 6.570222 7.757910 8.326395 7.893149 2.499212 4.565738 3.927011 6.923191 8.503121 7.802127 7.054575 8.113454 6.417909 3.163777 2.563389 3.800152 1.792331 0.000000 6.497147 6.278488 5.927470 4.766038 6.574154 5.175025 2.207703 2.855639 4.145054 5.205093 4.238838 2.933637 7.293465 6.828728 2.833150 1.106635 5.023010 6.017277 6.550113 7.250407 3.095096 4.593686 2.422264 6.931048 8.328788 7.446264 6.647481 7.924488 6.419236 2.661717 3.164378 3.854592 1.786640 1.784955 0.000000 4.815267 3.223163 3.221777 1.018735 6.531715 5.074992 4.701322 3.957320 4.986149 4.078979 2.655804 2.596526 7.390166 7.380605 4.817628 4.748058 2.078455 2.156988 3.138364 6.652372 5.753504 6.005315 1.955785 7.560152 8.412236 7.121509 7.104060 8.403475 7.552238 4.014467 5.693731 5.235150 5.125586 5.634711 3.929182 0.000000 1.038557 1.560985 5.661157 3.583055 3.879622 3.258360 6.171068 4.659103 4.383220 1.951842 2.441166 3.854601 4.914595 4.935599 6.805651 6.819156 2.252075 4.320030 4.781932 3.313039 6.720659 5.359003 4.578336 5.667931 5.581702 4.657409 4.695935 5.599373 5.688082 6.595325 7.896115 6.703918 6.728156 7.907590 6.612713 4.323617 0.000000 6.118731 3.809474 2.728497 2.096515 8.367274 7.030737 6.988295 6.242095 7.172218 5.810454 4.550354 4.857175 9.214666 9.319490 6.904554 6.984202 3.343458 1.104086 2.174581 8.261543 8.052027 8.226812 4.257214 9.532452 10.174755 8.798570 8.985499 10.269411 9.640136 5.967608 7.719132 7.237004 7.367497 7.790731 6.064932 2.328588 5.314927 0.000000 4.978953 2.522489 3.436342 2.109192 7.544698 6.407171 7.344455 6.278373 6.888808 5.041537 4.097875 4.898645 8.393736 8.603313 7.405798 7.598391 2.660524 1.105114 2.171530 7.232851 8.307910 7.981294 4.684777 8.896440 9.251076 7.914086 8.290745 9.441278 9.104807 6.620770 8.366526 7.541188 7.863603 8.538032 6.846420 2.942042 4.044766 1.800650 0.000000 6.545899 4.119433 2.055166 3.449784 9.106209 7.965044 8.612306 7.677426 8.382559 6.624129 5.640923 6.297425 10.205676 9.873209 8.870872 8.433505 4.246864 2.172904 1.102569 8.782293 9.612985 9.462158 5.922163 10.693903 11.036939 9.908561 9.313824 10.728857 10.364437 8.045770 9.723787 9.256069 8.526675 9.325169 7.541627 4.055308 5.603900 2.493302 2.501120 0.000000 5.006408 2.808375 2.142185 2.788398 7.539353 6.497482 7.649876 6.544045 7.048711 5.167365 4.383701 5.241660 8.745355 8.214815 8.158603 7.547009 3.081265 2.181380 1.107182 7.178160 8.553353 8.115270 5.132989 9.281447 9.523712 8.556948 7.603443 9.037174 8.762066 7.503111 9.086298 8.510904 7.481344 8.539451 6.805859 3.579920 4.114616 3.090656 2.498055 1.798491 0.000000 5.884940 4.094544 0.990455 2.781822 7.826337 6.551521 6.540061 5.811322 6.648514 5.494923 4.384787 4.610716 9.052870 8.285288 7.090957 6.026487 3.554648 2.778919 2.016589 7.783026 7.501414 7.628744 4.170743 9.333600 9.951360 9.009869 7.640553 9.256629 8.558317 6.405387 7.841129 7.713756 5.963191 6.890033 5.147809 2.885421 5.260603 3.157907 3.759180 2.875063 2.347641 0.000000 C15H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:15,16,13,14,18,19,9,12,7,5,8,6,11,10,17,4,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:42OO1ONCC3CC3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s8;s1s6;s10;s8s11;s5;s5;s7;s7;s2s4s11;s4;s3s18;s5;s7;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s1;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4331361 0.2226108 0.1643098 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= 12880 NPrTT= 64729 LenC2= 11357 LenP2D= 35708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.35D-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= 229 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.285125162309 -864.435248305258 -0.150123142949 -864.578286843911 -0.143038538653 -863.483100719712 1.095186124198 -864.618756491754 -1.135655772041 -864.726004157125 -0.107247665371 -864.729203351664 -0.003199194539 -864.730062462239 -0.000859110574 -864.730136436828 -0.000073974589 -864.730166241149 -0.000029804322 -864.730257983793 -0.000091742644 -864.730257328222 0.000000655571 -864.730258313253 -0.000000985031 -864.730258326321 -0.000000013068 -864.730258384013 -0.000000057692 -864.730258385060 -0.000000001048 -864.730258385167 -0.000000000106 -864.730258385155 0.000000000011 -864.730258385180 -0.000000000025 -864.730258385 19 8.604042358003e+02 -4.936542784254e+03 1.751045302977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 2818572288 MDV= 2427320306 LenX= 2427320306 LenY= 2427264169 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730731. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.27D+02 1.20D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.00D+02 2.56D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.59D-01 6.28D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.26D-04 1.16D-03. 66 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.73D-08 9.42D-06. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.57D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.03D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.907 3.221 203.052 -10.851 1.731 126.148 396.993 3.825 399.600 -28.633 6.727 192.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2632.300S 2017-08-29T00:54:30.000+02:00 -18.76499 -18.76437 -18.75767 -14.04709 -10.02265 -9.96946 -9.94930 -9.94672 -9.92699 -9.91865 -9.91503 -9.91321 -9.91053 -9.90822 -9.89901 -9.89040 -9.88981 -9.87857 -9.87838 -0.97487 -0.94407 -0.93089 -0.86083 -0.78818 -0.73560 -0.72734 -0.69552 -0.67127 -0.65683 -0.61972 -0.60785 -0.60391 -0.57992 -0.56292 -0.55004 -0.53509 -0.49125 -0.48718 -0.46515 -0.45912 -0.45532 -0.42962 -0.41162 -0.41064 -0.39997 -0.39137 -0.38346 -0.38237 -0.37850 -0.36866 -0.36634 -0.36099 -0.35821 -0.35310 -0.34443 -0.34008 -0.33438 -0.32723 -0.30991 -0.30756 -0.30596 -0.29330 -0.29261 -0.28318 -0.28168 -0.27926 -0.26957 -0.24713 -0.23003 -0.22631 -0.21806 -0.18939 -0.08161 -0.02936 0.00460 0.02119 0.04403 0.07465 0.08616 0.09019 0.10212 0.10266 0.10394 0.10779 0.11332 0.12224 0.12504 0.12809 0.13028 0.13757 0.14191 0.14589 0.15404 0.15705 0.15863 0.16576 0.17388 0.17845 0.17960 0.18535 0.18651 0.19116 0.19470 0.19797 0.19911 0.20334 0.21161 0.21698 0.22239 0.22972 0.23927 0.24324 0.24944 0.25411 0.25878 0.26282 0.27065 0.27599 0.28135 0.28841 0.30077 0.30581 0.31073 0.32300 0.32533 0.33043 0.33308 0.33968 0.34267 0.34474 0.35013 0.36130 0.37102 0.37936 0.38182 0.38972 0.39858 0.39909 0.41066 0.41365 0.41847 0.43595 0.43712 0.44203 0.45319 0.46215 0.47733 0.48125 0.50727 0.51062 0.52148 0.54317 0.55568 0.56266 0.57467 0.58396 0.59117 0.60063 0.60326 0.62439 0.63690 0.64914 0.65626 0.67818 0.73353 0.74383 0.74449 0.76814 0.79432 0.81140 0.82276 0.84117 0.85127 0.86176 0.88588 0.89351 0.92033 0.93213 0.94173 0.94580 0.94863 0.96081 0.96213 1.00734 1.00929 1.01826 1.04450 1.05949 1.08052 1.08411 1.08832 1.10600 1.10679 1.11307 1.11337 1.11731 1.12353 1.12497 1.13654 1.14208 1.15709 1.16358 1.18770 1.21684 1.22485 1.22949 1.25300 1.25671 1.28979 1.33972 1.36507 1.41443 1.46030 1.48215 1.61840 1.70343 1.78809 22.30764 22.47026 22.52508 22.54841 22.57423 22.59275 22.60923 22.61901 22.63059 22.65044 22.68127 22.69507 22.72422 22.73912 22.81736 31.48800 41.46682 41.55048 41.56435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.412230 -0.372656 -0.449167 -0.406218 -0.239899 0.462434 -0.272543 0.620243 -0.675581 -0.107735 0.186012 -0.568658 -0.699951 -0.700521 -0.692132 -0.694957 0.200786 -0.352697 -0.319522 0.272510 0.215494 0.243053 0.192777 0.204978 0.214078 0.230089 0.229246 0.214322 0.204909 0.203714 0.215116 0.230129 0.229851 0.216109 0.201680 0.320573 0.389731 0.225022 0.240764 0.225570 0.234700 0.340578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.022499 -0.372656 -0.108588 -0.085645 0.032611 0.462434 -0.057048 0.620243 -0.432528 -0.107735 0.186012 -0.375882 -0.050805 -0.052045 -0.043174 -0.047318 0.200786 0.113090 0.140748 0.00000 -2.90961542e-01 1.38654615e+00 -2.72282535e-01 2.37906995e+02 3.22084206e+00 2.03051728e+02 -1.08507111e+01 1.73060979e+00 1.26148371e+02 -7.7752 -4.5054 -0.0003 0.0006 0.0006 4.8761 6.3873 20.2491 26.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8351 20.0698 25.9866 38.5115 57.9767 85.0354 102.8439 111.0481 124.7277 140.3306 156.1213 207.7243 214.9733 220.2415 230.8592 239.8729 248.5157 249.7177 266.6746 277.8723 303.9473 331.3458 360.0063 379.1780 415.6855 420.4440 434.3304 439.3705 494.1418 508.7231 536.5861 544.0719 565.5782 627.3255 631.6300 716.1413 726.7683 760.7110 782.0997 821.8002 844.1199 860.7756 865.9492 877.9810 911.7560 921.2672 925.1846 931.2134 945.1228 947.8932 953.5404 956.2161 998.3737 1056.9127 1076.6871 1079.3355 1088.5608 1115.1501 1115.2626 1131.1284 1158.1108 1172.6728 1176.8243 1214.6983 1235.2521 1260.6241 1278.7091 1291.2143 1307.0662 1320.0014 1329.4082 1332.5863 1341.5501 1350.1018 1363.0253 1374.2587 1376.2374 1376.9140 1395.0437 1396.4896 1409.6949 1424.5199 1435.9457 1453.8725 1466.3132 1466.5169 1466.6201 1467.4729 1468.4148 1479.1596 1479.4085 1486.2539 1487.5567 1511.5389 1558.7962 1608.7799 1635.1574 2740.3831 2971.2231 2972.3203 2973.8830 2975.2888 2979.8295 3001.7531 3016.7997 3032.3257 3061.9175 3063.3020 3071.2389 3073.8676 3076.9714 3077.9144 3081.6216 3081.8964 3083.5983 3093.3166 3101.3235 3111.3783 3564.9699 3586.7697 2.7025 3.4775 3.4511 5.4040 5.3680 3.2517 2.9291 4.6321 2.9618 3.1974 4.3280 1.4924 1.3374 1.3532 2.2769 1.4378 1.9166 1.5836 1.6698 1.3315 2.7396 3.5382 2.9917 3.5503 3.8855 3.4801 3.7319 4.4914 2.4057 3.0441 3.7060 1.4518 3.5446 3.3317 2.8569 5.5339 4.6021 4.3010 3.9962 2.9497 3.0382 3.4438 1.8927 2.5377 1.2355 1.2101 1.4362 2.5329 2.4887 1.0685 1.4712 1.4036 2.8109 2.3741 1.7512 2.1795 1.6107 2.5238 2.7380 2.4007 2.0349 1.2649 2.0597 1.6985 2.1489 1.3034 2.7087 1.7770 1.3269 1.7498 1.1931 1.2760 2.4139 1.3872 1.5575 1.4197 1.1941 1.1968 1.2140 1.2327 2.5222 2.5573 1.2245 2.4678 1.0522 1.0814 1.0500 1.0462 1.0460 1.0534 1.0526 1.0664 1.0792 2.1743 5.6234 3.4846 3.9852 1.0717 1.0350 1.0351 1.0357 1.0366 1.0830 1.0633 1.0592 1.0859 1.0997 1.0996 1.0988 1.0975 1.1003 1.1005 1.0993 1.0998 1.1020 1.1050 1.0892 1.0904 1.0662 1.0774 0.0001 0.0008 0.0014 0.0047 0.0106 0.0139 0.0183 0.0337 0.0271 0.0371 0.0622 0.0379 0.0364 0.0387 0.0715 0.0487 0.0697 0.0582 0.0700 0.0606 0.1491 0.2289 0.2284 0.3007 0.3956 0.3625 0.4148 0.5109 0.3461 0.4642 0.6287 0.2532 0.6680 0.7725 0.6715 1.6722 1.4322 1.4664 1.4402 1.1737 1.2755 1.5034 0.8362 1.1526 0.6051 0.6051 0.7243 1.2941 1.3098 0.5656 0.7881 0.7561 1.6507 1.5625 1.1961 1.4960 1.1245 1.8491 2.0065 1.8097 1.6080 1.0249 1.6806 1.4765 1.9319 1.2204 2.6095 1.7455 1.3356 1.7963 1.2423 1.3351 2.5597 1.4898 1.7048 1.5798 1.3326 1.3369 1.3920 1.4164 2.9531 3.0575 1.4876 3.0734 1.3329 1.3703 1.3307 1.3274 1.3289 1.3579 1.3574 1.3879 1.4070 2.9269 8.0506 5.3137 6.2780 4.7418 5.3837 5.3880 5.3966 5.4064 5.6660 5.6451 5.6798 5.8831 6.0745 6.0794 6.1064 6.1096 6.1375 6.1427 6.1507 6.1545 6.1738 6.2296 6.1724 6.2193 7.9833 8.1666 0.0095 0.2617 0.0823 2.3245 8.2622 0.5851 0.1624 0.3347 1.9897 7.5766 1.4867 0.2715 0.3585 0.5738 2.6564 0.3385 1.2417 7.1377 35.5102 153.9452 8.9955 1.1743 20.9569 15.8602 0.1897 2.6121 10.9730 4.8183 3.6743 1.7164 5.4224 27.4554 12.8729 5.8182 15.3499 0.7782 16.5180 18.4751 20.0586 6.0118 7.2600 14.6263 9.0467 2.8047 0.1683 4.6299 11.3790 19.1559 18.3263 126.0584 0.1778 3.1377 79.0204 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