Gaussian 09 GINC-KIMIK2035 CBGUSER 000092416 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21931.inp" -scrdir="/scratch/" chk=000092416.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 000092416 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7207 1.4319 0.972 1.4326 1.3689 1.3235 1.4767 1.3384 1.3348 1.3129 1.3655 1.5655 1.5406 1.5392 1.5464 1.5517 1.0981 1.0973 1.0957 1.0948 1.0962 1.0972 1.0941 1.0912 1.0955 1.0961 1.0959 1.0809 1.391 1.3908 1.0798 1.3949 1.0819 1.3948 1.0862 1.3949 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 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 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.8356 119.8179 119.5257 113.7649 126.7094 99.6 102.3895 110.6154 113.2731 108.6945 108.6061 107.888 107.5863 109.5398 109.2485 105.3958 116.5645 107.7649 107.728 109.7952 109.845 111.105 110.6746 106.6449 108.7315 111.0988 111.6834 111.1473 107.9103 107.6462 107.1575 110.6057 112.2624 111.9904 106.9667 105.7428 108.9458 111.602 111.29 111.0654 107.3152 107.9121 107.457 108.4491 125.0165 126.5343 119.7017 119.7378 120.5604 115.7965 121.0541 123.1494 119.7257 123.7024 116.5702 119.7204 120.626 119.6529 119.99 119.2467 120.7632 120.0025 119.1928 120.8047 120.0096 119.9894 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 77.8018 -50.9948 -166.506 -88.1644 149.9095 29.5612 30.0092 -149.9056 179.9415 0.0052 -29.42 92.0098 -149.8865 150.5073 -88.0629 30.0407 0.0126 -179.9812 -179.9182 0.088 -0.0217 -179.9825 -0.0235 179.9702 0.0295 179.9895 174.279 -61.0722 60.1043 -63.5205 61.1283 -177.6953 56.0017 -179.3495 -58.173 -54.5718 65.9684 -174.4153 -179.4665 -58.9263 60.69 64.1961 -175.2638 -55.6475 167.0667 47.6743 -75.2591 -69.62 170.9876 48.0541 46.9115 -72.4809 164.5857 -64.4385 175.703 56.0256 175.5749 55.7163 -63.9611 58.5739 -61.2846 179.038 63.4056 -57.9948 -174.8181 -61.3912 177.2084 60.3851 177.4128 56.0124 -60.8108 -179.8978 0.5793 0.0163 -179.5066 179.9153 -0.3811 0.0013 179.7048 -0.0158 -179.8971 179.5403 -0.3409 -0.0193 179.9181 -179.7258 0.2117 -179.937 -0.0021 -0.0576 179.8773 179.9547 0.0197 0.0183 -179.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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= 12880 NPrTT= 64734 LenC2= 11437 LenP2D= 36715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.91D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00226 0.00239 0.00245 0.00521 0.00656 0.00709 0.01134 0.01905 0.02126 0.02156 0.02156 0.02158 0.02162 0.02171 0.02184 0.02192 0.02211 0.02245 0.02350 0.02499 0.03463 0.04299 0.04617 0.04887 0.05180 0.05223 0.05396 0.05448 0.05460 0.05543 0.05582 0.05645 0.06036 0.06149 0.06796 0.07873 0.08513 0.14643 0.14708 0.15270 0.15784 0.15925 0.15973 0.15982 0.16000 0.16001 0.16002 0.16011 0.16014 0.16032 0.16074 0.16088 0.16197 0.16225 0.18030 0.18885 0.19348 0.21500 0.21978 0.22880 0.23118 0.23838 0.24682 0.24997 0.25939 0.26176 0.27894 0.28225 0.28523 0.28781 0.29516 0.32388 0.33138 0.33448 0.34080 0.34089 0.34137 0.34150 0.34236 0.34290 0.34333 0.34381 0.34564 0.35035 0.35155 0.35207 0.35279 0.35365 0.35898 0.36202 0.36711 0.37770 0.42174 0.42489 0.43549 0.45561 0.46398 0.46609 0.47464 0.47929 0.48912 0.51914 0.52322 0.54468 0.57037 0.57776 0.69667 RFO step: Lambda=-1.09032386D-07. 1 2 0.00071119 0.00000028 0.00000025 0.00000020 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 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 3.44402 2.74374 1.89883 2.75540 2.67447 2.65645 2.80133 2.61161 2.56269 2.55634 2.63036 2.95836 2.93230 2.92944 2.93839 2.94300 2.11415 2.08869 2.09494 2.09172 2.08819 2.09061 2.08305 2.08366 2.08392 2.08910 2.09284 2.05282 2.67570 2.67377 2.05258 2.67220 2.06820 2.66230 2.06661 2.65724 2.06674 2.66484 2.06651 1.86827 2.08703 2.10217 1.90340 2.27653 1.79057 1.80302 1.92589 1.95258 1.85395 1.92383 1.90312 1.90256 1.89282 1.95587 1.92621 2.01774 1.86252 1.80409 1.91548 1.91423 1.94753 1.93047 1.85019 1.90528 1.95339 1.95683 1.91207 1.89982 1.87272 1.86505 1.91337 1.91917 1.95207 1.90070 1.89482 1.88274 1.92423 1.92277 1.94330 1.89774 1.89045 1.88415 1.92675 2.16268 2.19374 2.18315 1.99925 2.09949 2.00100 2.12708 2.15510 2.08823 2.12902 2.06571 2.09701 2.07291 2.11327 2.08330 2.09822 2.10165 2.07760 2.10196 2.10361 2.08062 2.08185 2.12072 3.05579 0.80749 -1.19292 -1.29682 2.86221 0.74875 -0.41539 2.78099 3.10326 0.00651 -1.37682 0.73759 2.80080 1.70908 -2.45970 -0.39649 -0.00801 3.12986 -3.09880 0.03906 -0.00313 3.13442 0.00569 -3.13209 -0.00148 -3.13896 -3.05899 -0.84592 1.14908 -0.91035 1.30273 -2.98545 1.16380 -2.90632 -0.91131 -0.88376 1.25691 -2.95872 -3.04907 -0.90840 1.15915 1.14620 -2.99631 -0.92876 3.01331 0.92417 -1.16721 -1.12006 3.07398 0.98261 0.96819 -1.12095 3.07085 -0.98877 -3.08335 1.10997 -3.06418 1.12442 -0.96544 1.11797 -0.97661 -3.06648 0.98984 -1.12530 3.12859 -1.19105 2.97699 0.94770 3.06384 0.94870 -1.08059 -3.08834 0.03010 -0.00447 3.11397 3.09031 -0.05025 0.00065 -3.13991 0.00331 3.13953 -3.11597 0.02025 0.00427 3.14092 -3.13838 -0.00173 -3.13984 0.00169 0.00714 -3.13452 3.13604 -0.00549 -0.00060 3.14105 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00006 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00001 -0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00007 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00010 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00009 -0.00002 0.00002 0.00007 0.00006 -0.00008 -0.00003 0.00017 -0.00011 0.00003 0.00005 0.00011 -0.00010 0.00006 -0.00008 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 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-0.00012 0.00038 0.00042 0.00018 0.00044 -0.00021 -0.00045 -0.00019 -0.00028 0.00026 0.00030 0.00083 -0.00036 0.00002 0.00006 -0.00049 0.00020 -0.00018 0.00052 0.00053 0.00042 0.00019 0.00021 0.00009 0.00039 0.00041 0.00029 -0.00126 -0.00141 -0.00140 -0.00100 -0.00115 -0.00114 -0.00111 -0.00126 -0.00125 0.00002 -0.00005 0.00002 -0.00029 -0.00035 -0.00028 -0.00018 -0.00025 -0.00018 -0.00011 -0.00027 -0.00024 -0.00010 -0.00025 -0.00022 -0.00003 -0.00019 -0.00016 0.00024 0.00023 -0.00009 0.00010 0.00009 -0.00023 0.00026 0.00025 -0.00007 0.00023 0.00004 -0.00009 -0.00029 -0.00015 -0.00018 0.00014 0.00011 0.00000 -0.00006 0.00019 0.00013 -0.00009 -0.00003 -0.00006 -0.00001 -0.00002 0.00004 0.00004 0.00011 0.00007 0.00000 0.00001 -0.00006 0.00002 -0.00013 0.00003 0.00009 0.00009 0.00017 0.00005 -0.00002 -0.00003 -0.00004 -0.00004 0.00005 -0.00005 0.00005 -0.00006 -0.00012 0.00009 0.00001 -0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00005 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00006 0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00006 -0.00014 -0.00005 0.00018 -0.00003 0.00003 -0.00015 -0.00013 0.00010 -0.00015 0.00017 0.00018 0.00005 -0.00013 0.00025 -0.00006 -0.00010 0.00000 0.00028 -0.00035 -0.00015 -0.00014 0.00023 0.00014 -0.00005 -0.00015 0.00009 -0.00002 0.00010 0.00003 0.00011 0.00015 -0.00014 -0.00008 0.00002 -0.00006 0.00002 -0.00003 -0.00002 0.00013 -0.00009 0.00000 0.00002 0.00005 -0.00007 0.00001 -0.00006 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00009 0.00008 -0.00002 -0.00003 0.00004 -0.00005 0.00008 -0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00001 0.00006 0.00027 0.00040 0.00032 0.00038 0.00059 0.00075 -0.00115 -0.00081 0.00020 0.00038 0.00058 0.00024 0.00046 0.00035 0.00001 0.00023 -0.00021 0.00016 0.00000 0.00037 -0.00044 0.00005 -0.00005 -0.00043 0.00032 -0.00018 0.00131 0.00113 0.00104 0.00092 0.00075 0.00065 0.00113 0.00095 0.00086 -0.00076 -0.00093 -0.00092 -0.00039 -0.00056 -0.00055 -0.00062 -0.00079 -0.00079 -0.00003 -0.00010 -0.00003 -0.00042 -0.00048 -0.00042 -0.00019 -0.00026 -0.00019 -0.00027 -0.00042 -0.00039 -0.00024 -0.00039 -0.00036 -0.00027 -0.00042 -0.00039 -0.00015 -0.00019 -0.00047 -0.00006 -0.00010 -0.00038 0.00009 0.00005 -0.00023 0.00025 0.00004 -0.00012 -0.00032 -0.00016 -0.00018 0.00017 0.00015 0.00000 -0.00006 0.00020 0.00015 -0.00011 -0.00004 -0.00008 -0.00002 -0.00002 0.00006 0.00004 0.00012 0.00008 -0.00001 0.00001 -0.00007 3.44404 2.74361 1.89886 2.75549 2.67456 2.65663 2.80138 2.61159 2.56266 2.55630 2.63032 2.95841 2.93225 2.92949 2.93833 2.94289 2.11423 2.08870 2.09488 2.09171 2.08820 2.09056 2.08304 2.08371 2.08389 2.08906 2.09285 2.05280 2.67568 2.67371 2.05259 2.67216 2.06817 2.66232 2.06661 2.65724 2.06673 2.66480 2.06649 1.86830 2.08709 2.10203 1.90336 2.27671 1.79054 1.80305 1.92574 1.95244 1.85406 1.92368 1.90328 1.90274 1.89287 1.95574 1.92646 2.01768 1.86242 1.80409 1.91576 1.91388 1.94739 1.93034 1.85042 1.90542 1.95335 1.95669 1.91217 1.89980 1.87282 1.86508 1.91347 1.91931 1.95193 1.90063 1.89483 1.88269 1.92424 1.92274 1.94328 1.89787 1.89036 1.88415 1.92677 2.16274 2.19367 2.18316 1.99920 2.09952 2.00102 2.12706 2.15510 2.08824 2.12893 2.06579 2.09700 2.07288 2.11331 2.08325 2.09829 2.10162 2.07757 2.10198 2.10363 2.08055 2.08186 2.12078 3.05606 0.80789 -1.19260 -1.29645 2.86280 0.74950 -0.41654 2.78019 3.10347 0.00690 -1.37624 0.73782 2.80126 1.70943 -2.45970 -0.39626 -0.00822 3.13002 -3.09880 0.03943 -0.00357 3.13447 0.00564 -3.13252 -0.00116 -3.13914 -3.05769 -0.84479 1.15012 -0.90943 1.30347 -2.98480 1.16492 -2.90536 -0.91045 -0.88452 1.25598 -2.95964 -3.04946 -0.90896 1.15860 1.14558 -2.99711 -0.92955 3.01328 0.92407 -1.16724 -1.12048 3.07350 0.98219 0.96800 -1.12121 3.07066 -0.98904 -3.08377 1.10959 -3.06443 1.12403 -0.96580 1.11769 -0.97704 -3.06687 0.98969 -1.12549 3.12813 -1.19112 2.97689 0.94732 3.06393 0.94875 -1.08082 -3.08810 0.03014 -0.00459 3.11364 3.09016 -0.05042 0.00081 -3.13977 0.00331 3.13947 -3.11576 0.02039 0.00417 3.14088 -3.13846 -0.00175 -3.13987 0.00175 0.00717 -3.13440 3.13612 -0.00549 -0.00059 3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.003053 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.8225 1.4519 1.0048 1.4581 1.4153 1.4057 1.4824 1.382 1.3561 1.3528 1.3919 1.5655 1.5517 1.5502 1.5549 1.5574 1.1188 1.1053 1.1086 1.1069 1.105 1.1063 1.1023 1.1026 1.1028 1.1055 1.1075 1.0863 1.4159 1.4149 1.0862 1.4141 1.0944 1.4088 1.0936 1.4062 1.0937 1.4102 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 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 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.0438 119.578 120.4457 109.057 130.4356 102.5921 103.3055 110.3452 111.8745 106.2237 110.2271 109.0407 109.0086 108.4505 112.063 110.3636 115.6078 106.7147 103.3667 109.749 109.6772 111.5855 110.608 106.008 109.1645 111.9212 112.1184 109.5538 108.8515 107.2988 106.8593 109.6279 109.9601 111.8454 108.9024 108.565 107.8733 110.2501 110.1668 111.343 108.7325 108.3148 107.9539 110.3947 123.9127 125.6922 125.0852 114.5487 120.2919 114.6489 121.8724 123.4783 119.6466 121.9841 118.3564 120.1499 118.7688 121.0812 119.3646 120.2191 120.4156 119.0379 120.4337 120.5277 119.2106 119.2814 121.5081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 175.084 46.2656 -68.3493 -74.3024 163.9926 42.9005 -23.8002 159.3392 177.8039 0.3732 -78.8857 42.2606 160.4739 97.9232 -140.9306 -22.7172 -0.4587 179.3276 -177.5483 2.2379 -0.1792 179.5892 0.3262 -179.4553 -0.0848 -179.8491 -175.2675 -48.4678 65.8377 -52.1589 74.6408 -171.0538 66.6806 -166.5197 -52.2143 -50.6355 72.0159 -169.5221 -174.6989 -52.0476 66.4144 65.6726 -171.676 -53.214 172.6499 52.9508 -66.8763 -64.1746 176.1263 56.2992 55.4732 -64.2259 175.947 -56.6522 -176.6627 63.5968 -175.5648 64.4247 -55.3158 64.0547 -55.9558 -175.6963 56.7138 -64.475 179.2553 -68.2422 170.569 54.2993 175.5452 54.3565 -61.9133 -176.949 1.7245 -0.2563 178.4172 177.0619 -2.8789 0.037 -179.9038 0.1897 179.8817 -178.5318 1.1602 0.2448 179.9615 -179.8158 -0.0991 -179.8997 0.0967 0.4089 -179.5947 179.682 -0.3144 -0.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.6216999999998 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97429 1.01000 1.08727 0.92277 1.78380 1.80319 1.80207 0.22822 0.22712 0.22735 0.68958 0.93094 0.91522 0.53507 0.95571 0.94134 1.13227 0.85950 0.94269 0.90586 1.16532 1.33356 0.96970 0.38903 0.50629 0.19944 1.13217 0.85950 0.93040 0.90482 1.00073 1.31201 1.17184 0.16722 0.43756 0.34415 1.15920 0.83087 0.84681 0.64611 1.12586 1.00713 0.97304 0.40196 0.08037 0.00012 1.15997 0.83004 0.90987 0.81552 0.92074 0.97287 0.97662 0.26678 0.01469 0.12368 1.15979 0.83032 0.89524 0.72235 0.87537 1.10035 0.96006 0.28836 0.22387 0.00415 1.17438 0.81402 0.72847 0.47004 0.87215 0.83541 0.86193 -0.04394 0.01501 -0.06326 1.17444 0.81388 0.73946 0.59881 0.86176 0.90698 0.78423 0.11609 0.05616 0.08551 1.17440 0.81393 0.74536 0.61311 0.87576 0.78387 0.88547 0.06081 0.02400 0.20691 1.17423 0.81425 0.72424 0.70860 0.91814 0.92506 0.87958 0.22385 0.24407 0.14795 1.17421 0.81419 0.72343 0.71397 0.91394 0.90861 0.90167 0.19291 0.20645 0.18930 1.17424 0.81423 0.72557 0.69951 0.86702 0.91204 0.93770 0.13650 0.20420 0.25279 1.17423 0.81427 0.77818 0.39860 0.85207 0.85287 0.94236 0.20056 0.11990 0.11351 1.17436 0.81398 0.77843 0.23465 0.77551 0.92109 0.88284 -0.05915 -0.01874 0.08291 1.17434 0.81420 0.78936 0.44074 0.82578 0.89897 0.89566 0.21998 0.12225 0.15818 1.17427 0.81406 0.75206 0.50559 0.93138 0.88133 0.85192 0.02566 0.18069 0.20926 1.17430 0.81407 0.75074 0.53179 0.91970 0.87701 0.85572 0.04218 0.18982 0.22190 1.17435 0.81402 0.75155 0.52460 0.91726 0.87378 0.84041 0.00368 0.11842 0.18767 1.17435 0.81407 0.75385 0.50357 0.92542 0.87595 0.83009 0.04038 0.12532 0.13322 1.17433 0.81400 0.75096 0.61749 0.80124 0.92296 0.88774 -0.05288 0.11168 0.16102 0.51975 0.24307 0.51806 0.22046 0.51536 0.26993 0.51855 0.26362 0.51278 0.25865 0.51440 0.26889 0.51613 0.27346 0.51900 0.24556 0.51187 0.24133 0.51454 0.27328 0.51595 0.27574 0.49093 0.14889 0.51319 0.20885 0.51611 0.21663 0.52029 0.21198 0.51456 0.22293 0.51557 0.22705 0.51506 0.22619 -0.1628 3.7086 -1.9300 4.1839 -140.0951 -131.8250 -121.8275 6.6335 -5.7496 1.8842 -8.8459 -0.5758 9.4217 6.6335 -5.7496 1.8842 108.6374 27.0410 19.0214 3.0812 3.7640 -1.8517 34.4377 -14.6639 37.7163 -18.4364 -6532.8057 -3021.9735 -637.3298 -16.1955 -137.5823 84.7469 -140.1338 -40.2193 34.4937 -1494.4991 -1114.3199 -560.2798 42.3434 15.3767 -17.4649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.906204 0.000000 6.035978 2.897445 0.000000 7.195108 3.002486 2.405052 0.000000 8.094979 2.740093 3.151658 1.405733 0.000000 7.712879 4.926513 4.411340 2.245636 2.313223 0.000000 8.724678 2.448999 3.141087 3.921368 4.466284 6.108899 0.000000 8.366667 1.451924 2.465904 2.499614 2.915826 4.639138 1.565498 0.000000 6.958973 2.496438 1.458093 1.482401 2.507085 3.696363 2.642666 1.557370 0.000000 8.420386 3.818941 3.634947 4.336395 5.245737 6.405320 1.551705 2.558850 3.016182 0.000000 8.334135 2.882503 3.075281 4.658886 5.110217 6.898950 1.550193 2.581129 3.301877 2.544447 0.000000 10.278005 2.923497 4.572180 4.957470 5.226068 6.993111 1.554930 2.495753 3.927408 2.529800 2.528066 0.000000 6.959932 4.369707 3.410711 1.382003 2.270385 1.352756 5.098931 3.765520 2.600955 5.216940 5.898005 6.140708 0.000000 4.626476 4.300012 1.415269 3.097591 4.011471 4.645148 4.332841 3.784634 2.483190 4.461961 4.150590 5.841726 3.613765 0.000000 8.324763 4.072177 4.216864 2.155535 1.356117 1.391929 5.728480 4.172105 3.574945 6.352890 6.434966 6.459011 2.152699 4.774836 0.000000 4.111443 5.267156 2.512266 3.491692 4.686373 4.723416 4.902417 4.434148 2.992931 4.585162 4.974649 6.425117 3.556953 1.415919 5.231948 0.000000 4.107624 5.025770 2.380933 4.164618 4.774143 5.469026 5.333380 4.839950 3.705724 5.637227 4.804230 6.797964 4.663406 1.414900 5.469258 2.455158 0.000000 2.792858 6.615921 3.777879 4.746110 5.874475 5.598444 6.245514 5.841432 4.395273 5.836357 6.176506 7.783651 4.573127 2.446466 6.246996 1.414069 2.829083 0.000000 2.797154 6.422479 3.690611 5.261456 5.944758 6.242955 6.585715 6.152690 4.907554 6.691757 6.035730 8.090202 5.480269 2.447269 6.448378 2.836705 1.408830 2.457330 0.000000 1.822494 7.088607 4.214171 5.482698 6.400125 6.282788 6.957731 6.554272 5.164659 6.759771 6.614819 8.505641 5.423487 2.803987 6.774917 2.434530 2.429408 1.406152 1.410172 0.000000 9.047912 2.119003 3.372179 2.610551 2.993310 4.448122 2.170216 1.118757 2.117216 2.806732 3.512592 2.609031 3.664987 4.575227 4.056797 4.999357 5.736884 6.408198 6.996794 7.263396 0.000000 6.784217 3.433551 2.129197 2.079149 3.357389 3.999874 2.847165 2.185687 1.105286 2.609666 3.670667 4.163016 2.715700 2.699713 4.213973 2.673725 4.086924 4.054471 5.097907 5.065539 2.439691 0.000000 8.844399 4.131834 4.142059 4.229717 5.177237 6.083289 2.218374 2.756216 3.169151 1.108593 3.522835 2.843892 4.931867 4.940128 6.142686 4.874435 6.236548 6.137412 7.264317 7.204710 2.555746 2.582800 0.000000 7.377501 4.200090 3.168864 4.194791 5.279755 6.229193 2.219548 2.930964 2.819955 1.106889 2.757696 3.510561 4.948015 3.694371 6.326562 3.661201 4.875002 4.829201 5.801361 5.765668 3.360129 2.234002 1.801990 0.000000 9.061865 4.623838 4.564260 5.436112 6.303197 7.507456 2.185552 3.510710 4.093362 1.105024 2.833270 2.703866 6.315884 5.332019 7.436618 5.432022 6.414544 6.585689 7.413541 7.472719 3.740792 3.686098 1.782860 1.776445 0.000000 8.948694 3.861051 4.097532 5.705708 6.189686 7.950408 2.186130 3.531936 4.310820 2.815519 1.106302 2.721590 6.909154 5.041282 7.513474 5.755684 5.639522 6.875700 6.773947 7.308306 4.327522 4.522326 3.851095 3.112703 2.654958 0.000000 8.732239 2.475925 3.280249 4.779613 4.929968 6.948120 2.187422 2.769316 3.622848 3.502842 1.102305 2.798095 6.110910 4.467477 6.281760 5.510202 4.916767 6.708233 6.225374 6.996454 3.744142 4.257184 4.369725 3.769586 3.843697 1.796969 0.000000 7.269484 3.325081 2.462992 4.471461 5.084502 6.676386 2.211546 2.908755 3.075833 2.783638 1.102624 3.506599 5.607177 3.280141 6.346755 4.114516 3.856673 5.218257 5.013404 5.580320 3.928352 3.378134 3.793410 2.538361 3.186429 1.793440 1.782391 0.000000 10.669058 2.532002 4.761443 5.087618 5.060631 7.051178 2.195650 2.693683 4.226228 3.495058 2.802278 1.102761 6.359912 6.125958 6.313526 6.896465 6.942970 8.265752 8.300423 8.868576 2.885352 4.708609 3.826605 4.373690 3.747390 3.104823 2.620772 3.831599 0.000000 10.737989 3.895875 5.287777 5.947693 6.285614 8.031391 2.196632 3.476206 4.796952 2.806945 2.735035 1.105502 7.113339 6.471954 7.535411 7.017006 7.371999 8.314162 8.611448 9.014144 3.656879 4.922010 3.262582 3.781997 2.525048 2.460663 3.115774 3.746247 1.794784 0.000000 10.742138 3.387404 5.085000 4.990137 5.280720 6.836887 2.213099 2.771707 4.151986 2.750629 3.506189 1.107482 6.033416 6.322193 6.384187 6.743388 7.409495 8.122637 8.680112 8.975851 2.410072 4.244139 2.613130 3.814555 2.977341 3.733950 3.829522 4.380306 1.791689 1.789818 0.000000 8.799259 1.004816 2.999635 2.533257 1.884456 4.170539 3.316188 1.993229 2.554315 4.536078 3.784086 3.830116 3.833477 4.293912 3.174307 5.259181 4.968627 6.566763 6.334343 7.006166 2.416786 3.581172 4.713536 4.810574 5.438958 4.810222 3.364060 4.054893 3.424083 4.849475 4.129020 0.000000 6.485481 5.105282 3.718048 2.182935 3.310859 2.173643 5.382821 4.260083 2.958527 5.188219 6.194329 6.518417 1.086306 3.623319 3.213251 3.141019 4.764406 4.020147 5.387673 5.057118 4.149228 2.665777 4.846067 4.772601 6.246203 7.131468 6.574459 5.802899 6.897309 7.408237 6.378586 4.711578 0.000000 9.122359 4.646303 5.126648 3.203763 2.138785 2.187516 6.551820 4.988853 4.566719 7.296830 7.217000 7.141211 3.200042 5.708035 1.086179 6.245123 6.254617 7.205057 7.214559 7.628355 4.844812 5.267698 7.086767 7.333957 8.361156 8.294750 6.936872 7.190888 6.861175 8.232574 7.055156 3.671468 4.228999 0.000000 4.953174 5.212291 2.818675 3.282830 4.633522 4.529079 4.587651 4.145944 2.758767 4.028741 4.968060 6.041341 3.238461 2.200972 5.157296 1.094444 3.458626 2.160439 3.930624 3.416357 4.508313 2.074093 4.118247 3.147564 4.900596 5.710082 5.624777 4.260649 6.629148 6.642270 6.205509 5.246661 2.633998 6.225418 0.000000 4.981363 4.706181 2.551105 4.408450 4.726908 5.784016 5.328214 4.829844 3.958513 5.909296 4.619772 6.679236 5.116025 2.165017 5.520364 3.436417 1.093601 3.922457 2.184387 3.430908 5.809361 4.570934 6.584449 5.292833 6.655390 5.467891 4.496118 3.773013 6.662088 7.251228 7.384479 4.649434 5.416864 6.184751 4.353932 0.000000 2.921936 7.436043 4.682576 5.375296 6.588948 6.022991 6.888210 6.528763 5.082376 6.269063 6.950438 8.397617 4.995944 3.440206 6.850654 2.180016 3.922729 1.093672 3.446108 2.174979 6.971555 4.548512 6.447075 5.242919 6.970172 7.588529 7.575447 6.027081 8.971171 8.900078 8.640303 7.390623 4.242185 7.826323 2.484475 5.016124 0.000000 2.929517 7.129204 4.557602 6.163511 6.696790 7.051384 7.428598 7.016034 5.852443 7.633993 6.730074 8.896319 6.407245 3.440966 7.169471 3.930239 2.177483 3.446142 1.093550 2.179694 7.908753 6.129909 8.263843 6.766831 8.313621 7.427533 6.809005 5.713524 9.028297 9.388397 9.551645 7.021238 6.381122 7.837785 5.024070 2.527341 4.346100 0.000000 0.4403614 0.1759071 0.1422101 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= 234 234 234 235 235 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 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= 12880 NPrTT= 64734 LenC2= 11375 LenP2D= 36279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 235 235 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1317.38714746580 -1317.44310333448 -0.055955868675 -1317.71767162350 -0.274568289022 -1317.73344384748 -0.015772223986 -1317.77259394667 -0.039150099186 -1317.77536230226 -0.002768355588 -1317.77574630146 -0.000383999201 -1317.77578320819 -0.000036906727 -1317.77578750516 -0.000004296970 -1317.77586536335 -0.000077858190 -1317.77586562644 -0.000000263091 -1317.77586553115 0.000000095288 -1317.77586583377 -0.000000302623 -1317.77586583798 -0.000000004201 -1317.77586583896 -0.000000000986 -1317.77586583902 -0.000000000057 -1317.77586583904 -0.000000000022 -1317.77586584 17 1.313916164390e+03 -6.538426783719e+03 2.183487373635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.40333140e-02 1.45906757e+00 -7.59307539e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045467836 0.000384584 -0.009440254 0.018430576 -0.010268322 0.005164272 0.030970182 0.013369486 0.015782010 -0.008514578 0.082508093 -0.026082617 -0.004553683 -0.009887378 0.039374975 0.007217598 -0.045228705 -0.000673818 -0.001706050 0.010440714 -0.006006174 -0.005499042 0.011868227 0.003114378 0.006528548 0.003260074 -0.008756032 -0.001393181 -0.004423187 -0.000969396 -0.003098438 0.003167263 0.000035002 0.002554291 -0.005259121 0.001698218 0.006000144 0.010531420 -0.040747885 -0.002551680 -0.009936317 -0.009583758 0.000455906 -0.045646846 0.032217992 -0.011779416 -0.009752484 -0.011805857 0.001460828 0.010261114 0.010607876 -0.003315997 -0.006138169 -0.006357275 -0.003431254 0.007323120 0.006372460 0.027007613 -0.001022253 0.004973263 0.002336122 -0.003440810 -0.004574761 -0.004324141 0.001352005 -0.006146680 0.004503078 -0.002871149 -0.006034453 -0.007787709 -0.001344641 -0.001799783 0.000838021 0.005244892 0.000140887 0.004788841 0.005355135 -0.001148264 0.000404283 -0.002096007 0.006749638 -0.007002522 -0.003006327 0.000410340 0.001268847 -0.003127053 0.004381789 -0.002769029 0.005775184 -0.002444416 0.005492954 -0.003582296 -0.003824552 -0.010885034 0.000199665 0.015017953 0.000395778 0.001737235 -0.003758711 -0.000082356 -0.004054861 0.002582696 0.007327360 -0.004436408 -0.000171490 0.003640275 0.002727161 0.003031070 -0.003471761 -0.002968417 -0.002679139 -0.003987538 0.002985377 0.001350496 0.082508093 0.014401727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.81134968064 -1317.81137157698 -0.000021896341 -1317.81137124121 0.000000335772 -1317.81137190875 -0.000000667543 -1317.81137196512 -0.000000056367 -1317.81137197609 -0.000000010966 -1317.81137197643 -0.000000000342 -1317.81137197646 -0.000000000032 -1317.81137197648 -0.000000000015 -1317.81137198 9 1.312482918807e+03 -6.470861913727e+03 2.150776185500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710433 -18.816657 -18.744243 -14.111679 -14.062156 -14.024853 -10.030539 -9.993888 -9.990807 -9.977404 -9.973212 -9.967310 -9.939406 -9.939100 -9.936391 -9.930394 -9.920883 -9.894072 -9.877059 -9.868296 -9.189431 -7.015262 -7.001387 -7.001120 -1.027736 -0.994927 -0.923190 -0.855259 -0.822151 -0.802375 -0.772959 -0.746707 -0.711878 -0.705087 -0.668083 -0.621568 -0.608394 -0.606343 -0.601865 -0.589527 -0.571072 -0.551732 -0.524973 -0.507691 -0.484428 -0.465516 -0.455533 -0.449176 -0.437242 -0.432220 -0.426991 -0.410932 -0.409406 -0.405697 -0.394910 -0.381119 -0.375311 -0.371502 -0.359191 -0.348266 -0.344004 -0.335452 -0.327431 -0.321861 -0.314149 -0.309792 -0.303596 -0.287931 -0.284289 -0.281981 -0.276536 -0.275236 -0.271614 -0.258532 -0.255518 -0.244591 -0.217567 -0.212185 -0.074028 -0.067489 -0.054167 -0.023960 -0.022977 0.034867 0.038589 0.053929 0.068611 0.078983 0.087541 0.093625 0.097501 0.104651 0.114574 0.118604 0.120655 0.124912 0.131778 0.134702 0.140485 0.143826 0.149817 0.155490 0.156720 0.165334 0.170075 0.181015 0.187443 0.191692 0.193594 0.199251 0.206587 0.214090 0.218320 0.222752 0.227155 0.242638 0.245684 0.254901 0.263118 0.265961 0.271147 0.281539 0.283346 0.291412 0.292642 0.300612 0.314979 0.319769 0.320189 0.323287 0.339380 0.341734 0.345114 0.352388 0.367555 0.372494 0.375784 0.379665 0.380709 0.386612 0.390185 0.393883 0.394934 0.402307 0.412564 0.417896 0.425162 0.433575 0.444016 0.451773 0.462393 0.473519 0.490059 0.490706 0.496488 0.508736 0.513631 0.540634 0.562588 0.587682 0.593822 0.598941 0.602303 0.607755 0.617014 0.628753 0.633474 0.656400 0.678199 0.681341 0.686512 0.714209 0.735830 0.754914 0.763533 0.774446 0.786250 0.802684 0.832017 0.845632 0.868811 0.881380 0.892911 0.914647 0.923860 0.933304 0.949849 0.964193 0.986705 0.994120 1.012456 1.016785 1.031698 1.038326 1.048126 1.064192 1.076702 1.109632 1.123836 1.125988 1.137696 1.156513 1.165052 1.169546 1.173127 1.201445 1.228077 1.243333 1.271964 1.295367 1.315712 1.330830 1.354168 1.363081 1.395804 1.404397 1.444412 1.508136 1.779757 1.854806 5.867818 5.898596 5.902546 8.796866 22.250345 22.412828 22.443879 22.462042 22.488940 22.546370 22.560771 22.597681 22.633453 22.642282 22.661444 22.671664 22.685490 22.748624 31.407464 31.438854 31.466711 41.561260 41.569686 217.698523 137.016899 29.114975 29.117309 22.044338 22.047310 22.047325 15.958690 15.954526 15.956844 15.956589 15.953968 15.959038 15.954938 15.954693 15.955113 15.954446 15.960546 15.956337 15.956223 15.956184 21.398110 20.479023 20.497655 20.497594 1.936664 2.403127 2.468410 2.132070 1.862700 2.085865 2.333768 1.505915 1.683696 1.815524 2.044846 1.357226 1.428078 1.547719 1.637088 1.607991 1.748178 1.654956 1.427657 1.290601 1.443868 1.586591 1.637489 1.487940 1.429769 1.331701 1.309179 1.394473 1.337352 1.214075 1.321549 1.248277 1.132731 1.148275 1.804954 1.533275 1.256611 1.484758 1.794955 1.280093 1.085860 1.933017 1.552330 1.702895 1.450177 1.416104 2.387908 2.012171 1.571076 1.925581 1.176832 2.078641 1.960417 2.189783 1.993567 1.396960 1.698654 1.935574 2.620195 2.139857 1.484431 2.064078 1.881322 1.675632 1.856666 1.476053 1.429685 1.333932 1.756348 1.446293 1.405997 1.177533 1.341294 1.588985 1.348058 1.423807 1.377446 1.351728 1.462929 1.310776 1.258011 1.573233 1.296285 1.420358 1.108280 1.732053 1.348223 1.505956 1.626828 1.296338 1.542566 1.578987 1.722702 1.470978 1.433431 1.635090 1.435390 1.299840 1.414156 1.185144 1.407012 1.448075 1.364790 1.787744 1.501966 2.119901 1.805732 1.759672 2.012715 2.002348 1.985896 2.001038 2.030722 1.323820 1.804003 2.341353 1.817583 2.024142 2.115863 2.138101 1.833579 2.376042 1.918208 2.126893 2.073644 2.657235 2.788150 2.478275 2.477909 2.000776 2.120435 2.569896 2.135618 2.054115 2.094208 2.276043 2.780787 2.016071 2.235843 2.263866 2.837379 2.271357 2.246595 2.223012 2.951004 2.295039 2.627707 2.350145 2.442257 2.723913 2.376052 2.843858 2.702217 2.264023 2.658446 2.671265 2.926714 2.732574 2.777592 2.799467 2.913447 2.834815 2.923980 3.124757 2.968256 3.006756 2.918514 2.788728 3.046453 2.917579 2.709735 3.006692 2.983530 2.718883 2.688860 3.013822 2.912982 2.786459 2.751509 2.791299 2.868795 2.843089 2.824980 2.774335 3.019167 2.892428 3.045232 3.505320 3.349366 2.940122 3.404207 3.604760 3.408881 3.141866 5.149222 5.342615 16.518951 16.516293 16.578618 34.859629 57.407308 57.399414 57.401788 57.410763 57.408812 57.407662 57.400552 57.393706 57.394264 57.398748 57.396803 57.397079 57.378525 57.383080 80.093484 80.054676 80.069148 105.845220 105.841492 561.916658 1.312482918807D+03 PT8625.600S 2017-06-20T01:20:29.000+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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.001799 -0.403665 -0.260390 -0.071472 0.009217 -0.059863 0.335803 -0.137318 -0.183623 -0.759968 -0.738683 -0.723792 -0.246545 0.414130 -0.339446 -0.326218 -0.377230 -0.205744 -0.176230 -0.188552 0.237178 0.261478 0.214702 0.217834 0.228566 0.216708 0.210419 0.235440 0.246799 0.212186 0.208307 0.360179 0.277964 0.267255 0.267727 0.262510 0.257387 0.258752 0.00000 -14.02485 -10.03054 -9.99389 -9.99081 -9.97740 -9.97321 -9.96731 -9.93941 -9.93910 -9.93639 -9.93039 -9.92088 -9.89407 -9.87706 -9.86830 -9.18943 -7.01526 -7.00139 -7.00112 -1.02774 -0.99493 -0.92319 -0.85526 -0.82215 -0.80238 -0.77296 -0.74671 -0.71188 -0.70509 -0.66808 -0.62157 -0.60839 -0.60634 -0.60187 -0.58953 -0.57107 -0.55173 -0.52497 -0.50769 -0.48443 -0.46552 -0.45553 -0.44918 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08813 0.92831 1.78249 1.80241 1.80263 0.22886 0.22785 0.22732 0.66580 0.91338 0.92184 0.57629 0.97656 0.95745 1.13231 0.85948 0.93941 0.92619 1.32139 1.13752 0.99234 0.51719 0.35346 0.27035 1.13234 0.85929 0.94340 0.92577 0.95830 1.24959 1.22305 0.15214 0.42474 0.37120 1.15936 0.83084 0.84630 0.68293 1.06821 0.99622 0.97452 0.32551 0.09504 0.11075 1.16000 0.83011 0.90296 0.82885 0.93504 1.00310 0.90725 0.27310 0.07629 0.15067 1.15991 0.83023 0.90040 0.76575 0.88296 1.10499 0.90074 0.22824 0.27264 0.06071 1.17441 0.81401 0.72822 0.48564 0.86924 0.83112 0.85500 -0.03403 0.01290 -0.04146 1.17446 0.81394 0.73375 0.62722 0.85621 0.92115 0.75929 0.06913 0.11263 0.00143 1.17447 0.81388 0.74649 0.62793 0.84919 0.75503 0.91943 0.03161 0.04919 0.19535 1.17426 0.81425 0.72266 0.72398 0.90974 0.91952 0.87375 0.22002 0.25857 0.15169 1.17424 0.81426 0.72308 0.71016 0.90959 0.88429 0.91553 0.20647 0.17010 0.20936 1.17426 0.81424 0.72432 0.71135 0.85578 0.91097 0.93547 0.13479 0.22004 0.24986 1.17439 0.81427 0.78650 0.40285 0.84563 0.81570 0.92081 0.16272 0.08923 0.13300 1.17445 0.81404 0.77626 0.29321 0.77054 0.82499 0.93981 -0.09906 0.17844 -0.10042 1.17442 0.81422 0.79191 0.44730 0.82324 0.87228 0.88621 0.19780 0.10872 0.15438 1.17431 0.81415 0.74850 0.50723 0.92042 0.81345 0.90415 0.07146 0.26791 0.09758 1.17436 0.81410 0.75223 0.55733 0.90819 0.78730 0.92905 0.03729 0.23485 0.17941 1.17438 0.81407 0.75250 0.53549 0.90282 0.78001 0.93120 -0.02100 0.22286 0.11148 1.17439 0.81411 0.75559 0.51759 0.92885 0.77275 0.91107 0.06134 0.21230 0.03283 1.17448 0.81402 0.74828 0.65059 0.75772 0.84385 0.93829 -0.04086 0.23530 0.00297 0.51301 0.30415 0.51551 0.24616 0.51079 0.28293 0.51348 0.27175 0.50960 0.26027 0.51116 0.29725 0.50711 0.23722 0.51165 0.26107 0.50791 0.23267 0.51126 0.27867 0.51175 0.29251 0.46238 0.17666 0.50980 0.21238 0.51028 0.21809 0.51644 0.25410 0.50934 0.22135 0.51126 0.23177 0.51070 0.22851 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052156 -0.449638 -0.239811 -0.089692 -0.067367 -0.106564 0.304944 -0.069213 -0.162565 -0.768450 -0.717101 -0.731080 -0.145103 0.427754 -0.270485 -0.319162 -0.374109 -0.203815 -0.180825 -0.124631 0.182845 0.238326 0.206276 0.214767 0.230129 0.191596 0.255666 0.227285 0.259429 0.210063 0.195737 0.360962 0.277818 0.271632 0.229460 0.269314 0.256971 0.260795 0.00000 2.59435363e-01 1.92329269e-01 -9.64198736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6594 0.4889 -2.4507 2.5846 -138.5241 -136.7932 -118.6206 -3.1565 -6.8228 -3.5232 -7.2115 -5.4806 12.6921 -3.1565 -6.8228 -3.5232 164.6505 11.3379 9.9513 51.6060 -19.5984 12.1571 15.7112 -30.5125 19.6513 -24.6658 -7110.7493 -2867.3951 -797.1149 -348.7860 -303.5596 -282.1775 4.9528 -169.3125 121.7872 -1542.7432 -1187.4382 -537.7657 29.3072 -24.2743 -130.2861 0 -1317.811372 3.737E-9 2.214E-5 -5.3615405,-4.0746912,9.4362317,-2.3467947,-5.0726109,-2.6193885 C01 [X(C14H18Cl1N3O2)] 0.2594354 0.1923293 -0.9641987 @ 0.000022840 0.000002180 0.000000943 -0.000057476 -0.000004749 -0.000029885 0.000018929 0.000066007 -0.000012463 0.000024155 -0.000020567 -0.000074044 0.000004266 -0.000008152 0.000087677 -0.000035489 0.000025875 0.000022783 0.000071886 0.000017836 -0.000025052 0.000013060 0.000003848 0.000074709 -0.000009822 -0.000038557 -0.000002703 -0.000003271 -0.000006012 -0.000012590 0.000020403 0.000000324 -0.000015040 -0.000018710 0.000007761 0.000015158 -0.000004330 -0.000011878 0.000009725 -0.000017517 -0.000021086 0.000028181 0.000040903 0.000002556 -0.000043790 -0.000027697 -0.000004802 -0.000007935 0.000020879 0.000006644 -0.000011225 0.000025165 0.000000090 -0.000013673 -0.000007130 -0.000005446 -0.000009495 -0.000031045 0.000002297 0.000018381 0.000010261 -0.000004364 -0.000030484 -0.000019484 0.000022416 -0.000001613 -0.000013491 -0.000000981 0.000016511 -0.000004330 -0.000011413 0.000004672 -0.000008187 -0.000000131 -0.000002578 -0.000003390 -0.000002719 0.000011780 -0.000011182 0.000015021 0.000005197 -0.000018733 -0.000002453 -0.000002258 0.000001146 -0.000008352 -0.000016266 -0.000009854 -0.000010861 -0.000013314 0.000008399 -0.000010618 0.000001203 0.000002100 -0.000007526 0.000003919 0.000015386 -0.000015516 0.000001346 -0.000001944 0.000004595 0.000009675 0.000003852 0.000011626 0.000007161 0.000000860 0.000004716 0.000001384 -0.000005640 -0.000001163 0.000003559 0.000004233 0.000003555 0.000000442 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092416 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24780.inp" -scrdir="/scratch/" chk=000092416-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092416 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000322 0.000093 0.112354 0.027841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.7914179214 244 564 244 78 78 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.906204 0.000000 6.035978 2.897446 0.000000 7.195109 3.002486 2.405052 0.000000 8.094979 2.740093 3.151658 1.405733 0.000000 7.712879 4.926514 4.411341 2.245636 2.313224 0.000000 8.724678 2.448999 3.141087 3.921367 4.466284 6.108899 0.000000 8.366667 1.451925 2.465904 2.499613 2.915826 4.639138 1.565498 0.000000 6.958973 2.496438 1.458094 1.482400 2.507084 3.696363 2.642666 1.557369 0.000000 8.420386 3.818941 3.634947 4.336395 5.245736 6.405320 1.551704 2.558849 3.016182 0.000000 8.334135 2.882503 3.075280 4.658885 5.110217 6.898949 1.550192 2.581129 3.301877 2.544445 0.000000 10.278005 2.923497 4.572181 4.957469 5.226068 6.993111 1.554930 2.495753 3.927408 2.529800 2.528065 0.000000 6.959932 4.369707 3.410712 1.382003 2.270386 1.352756 5.098931 3.765520 2.600955 5.216940 5.898005 6.140708 0.000000 4.626476 4.300013 1.415269 3.097591 4.011470 4.645148 4.332840 3.784634 2.483190 4.461961 4.150590 5.841726 3.613765 0.000000 8.324764 4.072177 4.216864 2.155535 1.356117 1.391929 5.728480 4.172105 3.574944 6.352891 6.434966 6.459012 2.152699 4.774836 0.000000 4.111444 5.267156 2.512266 3.491692 4.686373 4.723415 4.902417 4.434147 2.992931 4.585162 4.974649 6.425117 3.556952 1.415918 5.231947 0.000000 4.107624 5.025770 2.380933 4.164618 4.774143 5.469026 5.333380 4.839950 3.705724 5.637227 4.804230 6.797964 4.663406 1.414901 5.469258 2.455158 0.000000 2.792858 6.615921 3.777879 4.746110 5.874475 5.598444 6.245514 5.841433 4.395273 5.836357 6.176505 7.783652 4.573127 2.446465 6.246996 1.414069 2.829083 0.000000 2.797153 6.422480 3.690611 5.261456 5.944759 6.242955 6.585716 6.152691 4.907555 6.691758 6.035730 8.090203 5.480269 2.447269 6.448379 2.836705 1.408830 2.457329 0.000000 1.822495 7.088608 4.214171 5.482698 6.400125 6.282788 6.957731 6.554272 5.164659 6.759772 6.614819 8.505641 5.423488 2.803987 6.774917 2.434530 2.429408 1.406152 1.410172 0.000000 9.047912 2.119003 3.372180 2.610550 2.993310 4.448122 2.170216 1.118757 2.117216 2.806732 3.512591 2.609032 3.664986 4.575227 4.056797 4.999356 5.736884 6.408198 6.996794 7.263396 0.000000 6.784217 3.433551 2.129197 2.079148 3.357389 3.999873 2.847165 2.185686 1.105286 2.609666 3.670666 4.163016 2.715700 2.699712 4.213973 2.673724 4.086924 4.054471 5.097906 5.065539 2.439691 0.000000 8.844400 4.131834 4.142059 4.229716 5.177237 6.083288 2.218373 2.756216 3.169151 1.108594 3.522835 2.843892 4.931867 4.940128 6.142686 4.874435 6.236548 6.137412 7.264317 7.204710 2.555745 2.582800 0.000000 7.377502 4.200091 3.168864 4.194791 5.279756 6.229193 2.219548 2.930965 2.819956 1.106890 2.757696 3.510562 4.948016 3.694371 6.326563 3.661201 4.875002 4.829201 5.801361 5.765668 3.360130 2.234002 1.801991 0.000000 9.061866 4.623838 4.564260 5.436112 6.303197 7.507457 2.185552 3.510710 4.093362 1.105024 2.833269 2.703865 6.315884 5.332019 7.436618 5.432022 6.414544 6.585689 7.413542 7.472719 3.740792 3.686099 1.782860 1.776445 0.000000 8.948695 3.861051 4.097532 5.705708 6.189686 7.950408 2.186130 3.531937 4.310821 2.815518 1.106302 2.721590 6.909155 5.041283 7.513475 5.755685 5.639522 6.875701 6.773947 7.308306 4.327522 4.522326 3.851095 3.112703 2.654958 0.000000 8.732239 2.475924 3.280249 4.779613 4.929967 6.948120 2.187422 2.769316 3.622848 3.502841 1.102305 2.798094 6.110910 4.467477 6.281760 5.510202 4.916767 6.708233 6.225374 6.996454 3.744142 4.257183 4.369724 3.769587 3.843696 1.796969 0.000000 7.269484 3.325081 2.462992 4.471461 5.084502 6.676386 2.211547 2.908756 3.075833 2.783638 1.102625 3.506599 5.607177 3.280141 6.346755 4.114516 3.856673 5.218257 5.013404 5.580320 3.928353 3.378134 3.793410 2.538361 3.186430 1.793441 1.782391 0.000000 10.669059 2.532003 4.761444 5.087618 5.060631 7.051179 2.195650 2.693683 4.226228 3.495057 2.802278 1.102761 6.359912 6.125958 6.313526 6.896465 6.942970 8.265753 8.300424 8.868577 2.885352 4.708609 3.826604 4.373691 3.747390 3.104823 2.620772 3.831600 0.000000 10.737989 3.895875 5.287777 5.947693 6.285614 8.031391 2.196632 3.476206 4.796953 2.806945 2.735035 1.105502 7.113339 6.471954 7.535411 7.017006 7.371999 8.314162 8.611448 9.014145 3.656880 4.922011 3.262582 3.781997 2.525048 2.460663 3.115774 3.746248 1.794783 0.000000 10.742139 3.387405 5.085000 4.990137 5.280721 6.836888 2.213099 2.771707 4.151986 2.750629 3.506189 1.107482 6.033416 6.322193 6.384188 6.743388 7.409495 8.122638 8.680113 8.975852 2.410073 4.244139 2.613130 3.814556 2.977341 3.733950 3.829521 4.380307 1.791688 1.789818 0.000000 8.799260 1.004816 2.999636 2.533256 1.884455 4.170539 3.316188 1.993229 2.554315 4.536078 3.784086 3.830116 3.833476 4.293912 3.174307 5.259181 4.968627 6.566763 6.334343 7.006166 2.416786 3.581171 4.713535 4.810575 5.438958 4.810223 3.364061 4.054893 3.424083 4.849476 4.129021 0.000000 6.485481 5.105283 3.718048 2.182935 3.310859 2.173643 5.382821 4.260083 2.958528 5.188220 6.194329 6.518418 1.086306 3.623318 3.213252 3.141019 4.764406 4.020146 5.387673 5.057118 4.149228 2.665777 4.846067 4.772602 6.246203 7.131468 6.574459 5.802899 6.897310 7.408237 6.378587 4.711578 0.000000 9.122359 4.646303 5.126648 3.203763 2.138785 2.187516 6.551821 4.988854 4.566719 7.296830 7.217000 7.141212 3.200042 5.708035 1.086179 6.245123 6.254617 7.205057 7.214559 7.628354 4.844812 5.267698 7.086767 7.333958 8.361157 8.294750 6.936872 7.190888 6.861176 8.232575 7.055157 3.671468 4.228999 0.000000 4.953175 5.212291 2.818675 3.282830 4.633521 4.529079 4.587651 4.145944 2.758767 4.028741 4.968060 6.041341 3.238461 2.200971 5.157296 1.094444 3.458626 2.160439 3.930624 3.416358 4.508313 2.074093 4.118247 3.147565 4.900596 5.710083 5.624777 4.260649 6.629148 6.642270 6.205509 5.246660 2.633997 6.225418 0.000000 4.981362 4.706181 2.551105 4.408450 4.726908 5.784015 5.328214 4.829845 3.958513 5.909295 4.619772 6.679236 5.116025 2.165017 5.520364 3.436416 1.093601 3.922456 2.184387 3.430907 5.809361 4.570933 6.584449 5.292833 6.655390 5.467891 4.496118 3.773013 6.662088 7.251228 7.384479 4.649435 5.416864 6.184751 4.353931 0.000000 2.921937 7.436043 4.682576 5.375296 6.588948 6.022991 6.888210 6.528763 5.082376 6.269063 6.950438 8.397617 4.995944 3.440205 6.850654 2.180016 3.922729 1.093673 3.446107 2.174980 6.971555 4.548512 6.447075 5.242919 6.970172 7.588529 7.575447 6.027080 8.971171 8.900077 8.640304 7.390623 4.242185 7.826323 2.484475 5.016123 0.000000 2.929517 7.129204 4.557601 6.163511 6.696789 7.051383 7.428597 7.016034 5.852443 7.633993 6.730073 8.896319 6.407245 3.440966 7.169471 3.930238 2.177483 3.446142 1.093550 2.179694 7.908752 6.129909 8.263843 6.766831 8.313621 7.427533 6.809005 5.713524 9.028297 9.388397 9.551645 7.021238 6.381122 7.837784 5.024070 2.527341 4.346100 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4403614 0.1759071 0.1422101 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= 64734 LenC2= 11375 LenP2D= 36279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1317.43640940770 -1317.07724134968 0.359168058017 -1317.59986776031 -0.522626410628 -1317.78141445213 -0.181546691816 -1317.80233779196 -0.020923339838 -1317.81035088115 -0.008013089184 -1317.81120458366 -0.000853702515 -1317.81126821209 -0.000063628426 -1317.81128457581 -0.000016363726 -1317.81135237386 -0.000067798051 -1317.81135158012 0.000000793741 -1317.81135327498 -0.000001694855 -1317.81135338345 -0.000000108471 -1317.81135348325 -0.000000099802 -1317.81135348680 -0.000000003544 -1317.81135348744 -0.000000000646 -1317.81135348750 -0.000000000058 -1317.81135348750 -0.000000000003 -1317.81135349 18 1.312482916071e+03 -6.470861899232e+03 2.150776211752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 4160749568 MDV= 3713827520 LenX= 3713827520 LenY= 3713767543 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= 29890 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085196. 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= 29890 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= 1.29D-14 1.00D-09 XBig12= 3.43D+02 9.14D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.03D+02 1.94D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.07D-01 1.56D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.08D-04 3.37D-03. 75 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.09D-07 2.30D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.31D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.97D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.174 3.540 162.178 -9.339 1.424 157.930 379.516 3.980 258.279 -37.473 10.461 327.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543.400S 2017-06-20T01:26:09.000+02:00 -100.71045 -18.81665 -18.74423 -14.11165 -14.06216 -14.02484 -10.03052 -9.99387 -9.99085 -9.97742 -9.97320 -9.96728 -9.93942 -9.93911 -9.93640 -9.93042 -9.92087 -9.89408 -9.87707 -9.86829 -9.18944 -7.01528 -7.00140 -7.00113 -1.02773 -0.99492 -0.92318 -0.85525 -0.82216 -0.80237 -0.77297 -0.74670 -0.71188 -0.70509 -0.66809 -0.62157 -0.60839 -0.60633 -0.60186 -0.58953 -0.57108 -0.55173 -0.52498 -0.50768 -0.48442 -0.46551 -0.45554 -0.44918 -0.43724 -0.43221 -0.42699 -0.41092 -0.40940 -0.40570 -0.39490 -0.38113 -0.37531 -0.37150 -0.35920 -0.34828 -0.34401 -0.33546 -0.32743 -0.32186 -0.31415 -0.30980 -0.30359 -0.28792 -0.28428 -0.28198 -0.27655 -0.27524 -0.27161 -0.25853 -0.25553 -0.24458 -0.21757 -0.21217 -0.07402 -0.06751 -0.05420 -0.02394 -0.02299 0.03486 0.03859 0.05396 0.06861 0.07898 0.08758 0.09361 0.09751 0.10466 0.11458 0.11862 0.12066 0.12491 0.13177 0.13471 0.14050 0.14383 0.14982 0.15549 0.15671 0.16532 0.17008 0.18102 0.18746 0.19169 0.19361 0.19926 0.20657 0.21410 0.21829 0.22275 0.22716 0.24268 0.24568 0.25492 0.26312 0.26607 0.27120 0.28157 0.28334 0.29141 0.29265 0.30063 0.31497 0.31976 0.32013 0.32327 0.33936 0.34172 0.34510 0.35242 0.36759 0.37250 0.37576 0.37966 0.38073 0.38660 0.39019 0.39388 0.39493 0.40229 0.41246 0.41791 0.42514 0.43358 0.44394 0.45175 0.46240 0.47356 0.49006 0.49060 0.49647 0.50875 0.51365 0.54061 0.56260 0.58769 0.59382 0.59892 0.60236 0.60772 0.61700 0.62882 0.63345 0.65642 0.67818 0.68131 0.68647 0.71420 0.73583 0.75490 0.76352 0.77442 0.78623 0.80270 0.83202 0.84560 0.86882 0.88141 0.89293 0.91465 0.92387 0.93330 0.94988 0.96419 0.98671 0.99411 1.01250 1.01677 1.03169 1.03832 1.04812 1.06421 1.07670 1.10963 1.12384 1.12598 1.13771 1.15654 1.16504 1.16953 1.17314 1.20142 1.22810 1.24335 1.27195 1.29539 1.31572 1.33085 1.35418 1.36306 1.39581 1.40439 1.44446 1.50816 1.77976 1.85477 5.86779 5.89859 5.90253 8.79684 22.25032 22.41284 22.44389 22.46205 22.48892 22.54636 22.56078 22.59766 22.63346 22.64228 22.66144 22.67166 22.68550 22.74861 31.40748 31.43886 31.46672 41.56127 41.56969 217.69851 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052156 -0.449683 -0.239667 -0.089494 -0.067497 -0.106648 0.304899 -0.069201 -0.162329 -0.768586 -0.717036 -0.731096 -0.144984 0.426597 -0.270441 -0.318877 -0.373624 -0.203840 -0.180742 -0.124638 0.182839 0.238234 0.206293 0.214766 0.230140 0.191575 0.255654 0.227240 0.259484 0.210099 0.195765 0.360987 0.277784 0.271628 0.229415 0.269349 0.256988 0.260803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C -0.052156 -0.088696 -0.239667 -0.089494 -0.067497 -0.106648 0.304899 0.113638 0.075905 -0.117387 -0.042567 -0.065748 0.132800 0.426597 0.001187 -0.089463 -0.104276 0.053148 0.080061 -0.124638 0.00000 2.25436113e-01 -3.08691977e-01 9.42390771e-01 2.34174467e+02 3.54033706e+00 1.62177927e+02 -9.33893628e+00 1.42415510e+00 1.57930282e+02 -10.9766 -5.8854 -0.0017 -0.0006 0.0011 2.2863 14.1485 17.3227 35.2773 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 13.1314 17.0416 35.1810 56.1407 68.5542 91.6602 97.2178 113.9258 164.1877 174.2494 191.1672 225.5019 245.1363 248.5104 261.9057 286.7373 293.7832 300.9323 321.9121 348.7252 353.0184 378.2659 400.0161 411.7411 444.1320 471.4138 512.2702 523.6058 589.3714 623.7644 645.3694 654.5778 676.7499 697.8137 722.0686 734.1406 791.4244 799.6880 811.1961 827.9723 837.0101 859.6350 864.2175 914.2039 921.2786 927.2589 933.7132 938.0529 950.8435 957.6595 958.5737 991.0486 994.4187 1011.8071 1034.2382 1072.7259 1086.8192 1108.2551 1115.1438 1146.0587 1161.2289 1178.9337 1191.0961 1200.0803 1225.5371 1245.5536 1252.4378 1278.6202 1289.4016 1304.0112 1307.3915 1329.5072 1341.2858 1356.7896 1368.1963 1372.2156 1373.3427 1395.6727 1400.9824 1425.5698 1431.0787 1451.3852 1466.2313 1469.7989 1473.7122 1477.8629 1490.0685 1502.6328 1584.6740 1602.2070 2882.5824 2957.5855 2974.1399 2990.6111 3026.4229 3047.3315 3064.6888 3068.7327 3085.3233 3099.5091 3110.3468 3146.3920 3162.7403 3172.4436 3181.9256 3249.5621 3259.7168 3302.8060 5.4636 4.4486 3.4607 4.8156 4.2551 6.7697 6.8002 4.8178 3.3674 2.8622 1.7112 3.6985 1.9513 1.9695 1.6401 1.8321 2.2840 6.5914 5.7752 2.5950 4.7537 3.0943 6.0425 2.9730 2.7899 3.6282 3.1695 3.2631 6.3102 7.1164 2.6160 2.0483 1.7421 3.5884 5.7872 4.7455 2.2077 1.9247 1.4388 1.8345 3.4724 1.4138 3.2748 5.4835 2.2217 1.3827 1.6822 1.7332 1.3795 3.1913 1.4518 3.8402 4.0520 1.5618 1.5059 2.6054 4.0091 1.3151 2.3327 4.0595 1.6207 1.4349 1.9426 2.2652 2.6051 2.6850 2.6662 1.4397 1.2947 1.6593 2.6932 2.1062 1.7121 1.4405 6.0840 1.2061 1.1981 1.2385 3.8559 1.6436 2.3382 1.0537 1.0555 2.2330 1.0513 1.0726 1.0541 1.0675 7.2185 6.9464 1.0816 1.0367 1.0368 1.0375 1.0839 1.0994 1.0982 1.0968 1.0969 1.0992 1.0994 1.0879 1.0889 1.0962 1.0978 1.0978 1.1013 1.0664 0.0006 0.0008 0.0025 0.0089 0.0118 0.0335 0.0379 0.0368 0.0535 0.0512 0.0368 0.1108 0.0691 0.0717 0.0663 0.0888 0.1161 0.3517 0.3526 0.1859 0.3490 0.2609 0.5697 0.2970 0.3242 0.4751 0.4900 0.5271 1.2914 1.6314 0.6420 0.5171 0.4701 1.0295 1.7778 1.5069 0.8147 0.7252 0.5578 0.7410 1.4333 0.6156 1.4410 2.7002 1.1110 0.7004 0.8641 0.8986 0.7348 1.7244 0.7860 2.2222 2.3608 0.9420 0.9491 1.7665 2.7900 0.9517 1.7091 3.1415 1.2876 1.1750 1.6238 1.9221 2.3053 2.4542 2.4641 1.3868 1.2683 1.6624 2.7123 2.1935 1.8148 1.5624 6.7102 1.3381 1.3314 1.4214 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