Gaussian 09 GINC-KIMIK2133 CBGUSER 000036874 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.60709999999983 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,11,12,14,20,15,13,1,6,5,2,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,17.1/rA:38ClOOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s2s8;s3s9;s3s5;s4s13;s4;s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7680.inp" -scrdir="/scratch/" chk=000036874.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036874 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 10 11 12 13 14 15 13 7 8 9 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 14 33 34 16 17 18 35 19 36 20 37 20 38 1.721 1.4281 1.4281 1.4216 1.3696 1.4137 1.374 1.2236 1.4695 1.4694 1.4613 1.526 1.0979 1.096 1.526 1.093 1.0977 1.5203 1.0983 1.098 1.0948 1.0968 1.0969 1.0948 1.0933 1.0968 1.506 1.0972 1.0948 1.3882 1.3886 1.3949 1.0856 1.395 1.0862 1.3949 1.087 1.3948 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 A68 A69 10 12 14 7 7 8 6 6 6 10 10 21 6 6 6 11 11 23 6 6 6 12 12 25 2 2 2 7 7 27 2 2 2 8 8 29 3 3 3 9 9 31 3 3 5 4 4 4 13 13 33 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 13 15 8 9 9 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 5 14 14 13 33 34 33 34 34 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 110.8108 115.8567 117.0928 110.0341 110.8018 110.8001 109.8475 110.2579 110.3324 109.3949 108.902 108.0685 109.831 112.3892 110.5149 105.9047 109.5658 108.5065 110.6802 111.8558 110.1164 109.8463 108.2133 105.9629 110.389 107.6791 109.4989 109.9028 111.6564 107.5939 110.3706 109.4884 107.634 111.7035 109.9363 107.5842 108.7498 106.6519 109.429 112.1372 110.4294 109.3441 125.6921 109.3399 124.9679 108.844 111.9918 109.4335 106.3498 108.666 111.432 119.5345 119.5319 120.9335 119.54 122.6404 117.799 119.5288 120.6396 119.8316 119.997 119.2238 120.7782 119.9992 119.1869 120.8139 120.0007 119.9979 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 12 12 15 15 15 14 14 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 5 5 5 4 4 17 17 4 4 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 38 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 14 14 14 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 27 28 8 29 30 9 31 32 5 14 13 33 34 16 17 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -59.7361 -179.7129 63.5807 59.774 -63.5828 179.7531 -179.9997 58.8763 -59.2955 0.0 -179.9643 150.6598 33.3621 -90.719 29.998 -149.9898 -56.6099 64.0238 -176.6793 -179.4889 -58.8552 60.4417 56.6475 174.2689 -64.3533 179.5275 -62.8511 58.5267 -175.8004 61.3532 -56.1937 61.7654 -61.0809 -178.6278 57.9501 176.5786 -64.1043 -63.2036 55.4249 174.742 178.885 -62.4865 56.8306 -58.0309 64.0296 -176.6134 -179.6175 -57.557 61.8001 63.5396 -174.3999 -55.0429 179.2598 -63.0434 59.174 -56.7341 60.9626 -176.8199 58.5155 176.2122 -61.5703 178.903 -60.268 59.801 -1.0616 119.7674 -120.1637 -179.9904 1.6961 -0.0028 -178.3163 179.9979 0.0038 0.0103 -179.9839 -0.0064 -179.6534 178.3882 -1.2588 -0.0086 -179.9928 179.9856 0.0014 179.9949 0.008 -0.3636 179.6494 -179.9874 -0.0004 -0.0034 179.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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= 9636 LenP2D= 30264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00119 0.00144 0.00405 0.00500 0.00725 0.01010 0.01214 0.01841 0.02019 0.02103 0.02144 0.02154 0.02159 0.02180 0.02188 0.02199 0.02225 0.02320 0.02557 0.03319 0.04189 0.04452 0.04781 0.04973 0.05144 0.05314 0.05533 0.05634 0.05682 0.05732 0.06260 0.06357 0.06841 0.07622 0.08484 0.08889 0.08949 0.09101 0.09270 0.10678 0.10946 0.11385 0.11421 0.11644 0.11868 0.12839 0.13036 0.14386 0.14978 0.15386 0.15814 0.15978 0.16012 0.16315 0.17520 0.18709 0.19338 0.21675 0.21983 0.22579 0.22682 0.23127 0.23727 0.24598 0.24956 0.25009 0.25578 0.28334 0.28958 0.30062 0.30285 0.31309 0.32627 0.33307 0.33748 0.33939 0.33949 0.33995 0.34004 0.34055 0.34127 0.34150 0.34220 0.34310 0.34339 0.34466 0.34562 0.34644 0.35104 0.35168 0.35241 0.35333 0.36016 0.37391 0.38576 0.40156 0.40744 0.42376 0.43125 0.44605 0.46570 0.46723 0.47718 0.49165 0.51316 0.55444 0.93761 RFO step: Lambda=-2.36187309D-08. 1 2 3 0.00228389 0.00000346 0.00000000 0.00000142 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.44949 2.78260 2.78145 2.82410 2.64229 2.74616 2.65687 2.34859 2.80918 2.81097 2.79849 2.90634 2.11443 2.09064 2.90527 2.08934 2.11509 2.89784 2.11023 2.08844 2.08329 2.10017 2.09997 2.08320 2.08656 2.08488 2.88507 2.09648 2.09586 2.67760 2.67815 2.67405 2.06686 2.65977 2.06668 2.65489 2.06687 2.66716 2.06664 1.91171 2.02556 2.04414 1.92432 1.97953 1.97396 1.91523 1.94962 1.90219 1.90087 1.90840 1.88701 1.91928 1.91510 1.93789 1.90332 1.90476 1.88283 1.91819 1.96769 1.89938 1.91025 1.89804 1.86855 1.94006 1.84248 1.91459 1.93999 1.91039 1.91538 1.93855 1.91595 1.84212 1.91160 1.93967 1.91496 1.85653 1.89471 1.90286 1.96991 1.94450 1.89367 2.17304 1.87771 2.23244 1.88426 1.94654 1.94850 1.89890 1.89820 1.88646 2.17823 2.00390 2.10105 2.08603 2.12411 2.07305 2.09536 2.07336 2.11446 2.08400 2.09745 2.10173 2.07811 2.10174 2.10333 2.08153 2.07984 2.12181 -1.01930 -3.12469 1.09593 1.01554 -1.10112 3.11949 2.97032 0.84578 -1.21409 -0.00440 3.13741 -3.13819 1.05977 -1.05266 0.00512 -3.13677 -1.00149 1.10846 -3.09078 3.04780 -1.12545 0.95850 1.00109 3.09461 -1.10879 -3.04514 -0.95162 1.12817 -2.64871 1.49831 -0.57197 1.42653 -0.70964 -2.77992 1.01773 3.06459 -1.09996 -1.12141 0.92546 3.04409 3.10323 -1.13309 0.98554 -1.01320 1.10601 -3.05846 -3.11386 -0.99464 1.12407 1.11647 -3.04750 -0.92879 -3.07937 -1.00343 1.13219 -0.90953 1.16640 -2.98117 1.12626 -3.08099 -0.94537 3.10391 -1.06415 0.98683 -0.03745 2.07768 -2.15453 3.14152 0.00002 0.00025 -3.14126 3.14151 0.00038 -0.00037 -3.14149 0.00031 -3.14154 -3.14137 -0.00004 -0.00007 -3.14139 3.14105 -0.00028 3.14008 -0.00076 -0.00126 3.14109 -3.14020 0.00064 0.00113 -3.14122 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00001 0.00007 -0.00008 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00005 0.00002 -0.00010 0.00000 0.00010 -0.00006 -0.00004 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00004 0.00004 0.00005 -0.00021 -0.00003 0.00006 0.00007 0.00010 -0.00007 -0.00003 -0.00003 -0.00008 0.00010 -0.00008 0.00005 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00007 -0.00007 -0.00006 0.00009 0.00005 0.00010 -0.00210 -0.00212 -0.00212 -0.00034 -0.00066 -0.00087 -0.00070 -0.00076 0.00098 0.00084 0.00011 0.00012 0.00010 0.00004 0.00006 0.00003 -0.00012 -0.00009 -0.00007 -0.00013 -0.00010 -0.00008 0.00066 0.00061 0.00075 0.00058 0.00053 0.00067 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00112 0.00120 0.00132 0.00118 0.00125 0.00137 0.00116 0.00123 0.00135 -0.00209 -0.00225 -0.00222 -0.00242 -0.00259 -0.00256 -0.00004 0.00003 0.00011 0.00018 0.00006 0.00004 -0.00008 -0.00009 -0.00005 -0.00002 -0.00011 -0.00008 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00007 -0.00007 0.00007 0.00007 0.00004 0.00005 3.44949 2.78256 2.78146 2.82432 2.64229 2.74613 2.65684 2.34857 2.80910 2.81092 2.79853 2.90636 2.11442 2.09064 2.90528 2.08934 2.11508 2.89783 2.11021 2.08843 2.08329 2.10016 2.09997 2.08320 2.08652 2.08488 2.88505 2.09652 2.09582 2.67758 2.67814 2.67405 2.06683 2.65975 2.06668 2.65486 2.06686 2.66714 2.06663 1.91170 2.02565 2.04413 1.92439 1.97944 1.97402 1.91527 1.94962 1.90220 1.90086 1.90839 1.88698 1.91928 1.91514 1.93787 1.90332 1.90472 1.88283 1.91824 1.96770 1.89928 1.91024 1.89814 1.86848 1.94002 1.84250 1.91459 1.93999 1.91041 1.91536 1.93853 1.91595 1.84213 1.91164 1.93968 1.91492 1.85658 1.89477 1.90265 1.96988 1.94456 1.89374 2.17314 1.87763 2.23241 1.88422 1.94646 1.94860 1.89882 1.89825 1.88649 2.17825 2.00387 2.10106 2.08603 2.12415 2.07301 2.09535 2.07338 2.11445 2.08399 2.09745 2.10174 2.07811 2.10174 2.10333 2.08152 2.07984 2.12183 -1.01937 -3.12476 1.09587 1.01564 -1.10107 3.11959 2.96822 0.84366 -1.21621 -0.00474 3.13675 -3.13906 1.05908 -1.05343 0.00610 -3.13594 -1.00137 1.10858 -3.09069 3.04784 -1.12539 0.95853 1.00097 3.09452 -1.10886 -3.04527 -0.95172 1.12809 -2.64805 1.49892 -0.57123 1.42711 -0.70910 -2.77926 1.01769 3.06456 -1.10000 -1.12145 0.92541 3.04404 3.10322 -1.13310 0.98553 -1.01317 1.10607 -3.05843 -3.11388 -0.99464 1.12405 1.11647 -3.04748 -0.92879 -3.07824 -1.00223 1.13350 -0.90836 1.16765 -2.97980 1.12742 -3.07975 -0.94402 3.10182 -1.06641 0.98461 -0.03987 2.07509 -2.15708 3.14148 0.00005 0.00036 -3.14108 3.14157 0.00043 -0.00045 -3.14159 0.00026 -3.14156 -3.14149 -0.00012 -0.00008 -3.14138 3.14105 -0.00025 3.14004 -0.00080 -0.00133 3.14102 -3.14013 0.00071 0.00117 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.009622 0.002284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.863113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 10 11 12 13 14 15 13 7 8 9 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 14 33 34 16 17 18 35 19 36 20 37 20 38 1.8254 1.4725 1.4719 1.4944 1.3982 1.4532 1.406 1.2428 1.4866 1.4875 1.4809 1.538 1.1189 1.1063 1.5374 1.1056 1.1193 1.5335 1.1167 1.1052 1.1024 1.1114 1.1113 1.1024 1.1042 1.1033 1.5267 1.1094 1.1091 1.4169 1.4172 1.415 1.0937 1.4075 1.0936 1.4049 1.0937 1.4114 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 14 7 7 8 6 6 6 10 10 21 6 6 6 11 11 23 6 6 6 12 12 25 2 2 2 7 7 27 2 2 2 8 8 29 3 3 3 9 9 31 3 3 5 4 4 4 13 13 33 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 13 15 8 9 9 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 5 14 14 13 33 34 33 34 34 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.5329 116.056 117.1204 110.2554 113.4187 113.0997 109.7348 111.7051 108.9877 108.9116 109.343 108.1176 109.9665 109.7273 111.0327 109.0524 109.1347 107.8783 109.9043 112.7402 108.8264 109.449 108.7497 107.0598 111.1572 105.5664 109.6979 111.1531 109.457 109.743 111.0706 109.7757 105.5456 109.5264 111.135 109.7191 106.3716 108.5591 109.0258 112.8673 111.4118 108.4992 124.5059 107.5847 127.9093 107.9599 111.5284 111.6408 108.7991 108.7588 108.0859 124.8035 114.8149 120.3816 119.5205 121.7024 118.777 120.0553 118.795 121.1498 119.4044 120.1751 120.4205 119.0672 120.421 120.5118 119.2629 119.1661 121.571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 13 13 13 12 12 15 15 15 14 14 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 5 5 5 4 4 17 17 4 4 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 27 28 8 29 30 9 31 32 5 14 13 33 34 16 17 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -58.4015 -179.0313 62.792 58.1863 -63.0898 178.7338 170.1868 48.4598 -69.5624 -0.2523 179.7606 -179.805 60.7206 -60.3132 0.2934 -179.7238 -57.3809 63.51 -177.0887 174.6258 -64.4833 54.9181 57.3581 177.3079 -63.5288 -174.4736 -54.5239 64.6395 -151.7597 85.8469 -32.7717 81.734 -40.6593 -159.2779 58.3114 175.5883 -63.0232 -64.2518 53.025 174.4135 177.8018 -64.9214 56.4671 -58.0523 63.3699 -175.2369 -178.411 -56.9887 64.4044 63.969 -174.6087 -53.2155 -176.4347 -57.4924 64.8695 -52.1125 66.8298 -170.8083 64.5302 -176.5276 -54.1657 177.841 -60.9715 56.5413 -2.1455 119.042 -123.4452 179.9961 0.0012 0.0142 -179.9807 179.9953 0.022 -0.0211 -179.9944 0.0176 -179.9971 -179.9874 -0.0021 -0.0039 -179.9887 179.9687 -0.016 179.9131 -0.0434 -0.0722 179.9713 -179.92 0.0365 0.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.60709999999983 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.22406 0.97423 1.01008 1.08643 0.92275 1.78624 1.80070 1.80218 0.22811 0.22720 0.22746 0.71966 0.90068 0.91532 0.59117 0.89885 0.95021 1.13229 0.85947 0.94238 0.88021 1.19678 1.00326 1.24969 0.39033 0.16340 0.40432 1.13227 0.85938 0.94411 0.87598 1.00518 1.20461 1.25608 0.13725 0.37993 0.44517 1.13219 0.85948 0.93689 0.88884 0.98046 1.17483 1.32479 0.14577 0.33743 0.45238 1.13252 0.85915 0.97980 0.84342 1.30748 1.06334 1.01718 0.42129 0.21759 0.34324 1.15937 0.83088 0.83200 0.74500 0.90135 0.93172 1.19399 0.05998 0.06093 0.34782 1.17427 0.81417 0.73546 0.59481 0.85906 0.85679 0.94680 0.05326 0.12436 0.20398 1.17425 0.81418 0.73394 0.60099 0.90827 0.86879 0.89275 0.08929 0.11287 0.16040 1.17426 0.81414 0.73349 0.61333 0.81543 0.90608 0.94413 0.03648 0.11870 0.21735 1.17433 0.81415 0.74476 0.59735 0.90747 0.82643 0.88742 0.13060 0.10574 0.14434 1.17433 0.81414 0.74444 0.60349 0.82718 0.82504 0.96895 0.08413 0.10620 0.19682 1.17430 0.81414 0.74813 0.60628 0.72751 0.93024 0.97255 0.00886 0.11356 0.19967 1.17453 0.81390 0.80537 0.19852 0.87244 0.84331 0.76304 0.07658 0.08678 0.15164 1.17424 0.81409 0.74390 0.64282 0.80332 0.86940 0.98363 0.07411 0.12366 0.18966 1.17438 0.81402 0.77851 0.24600 0.79812 0.91847 0.85764 -0.03914 -0.00786 0.08638 1.17427 0.81412 0.74990 0.50714 0.92283 0.90508 0.83669 0.07159 0.11739 0.24021 1.17431 0.81410 0.75173 0.52874 0.90478 0.92737 0.81700 0.04518 0.20004 0.19579 1.17435 0.81404 0.75118 0.51897 0.90044 0.91867 0.81288 -0.00972 0.16543 0.15635 1.17436 0.81409 0.75462 0.49631 0.91919 0.89060 0.82074 0.08346 0.01158 0.20263 1.17433 0.81402 0.75085 0.61161 0.81049 0.92239 0.88028 -0.02170 0.05376 0.19015 0.51784 0.28393 0.51791 0.26252 0.52096 0.26295 0.51737 0.28282 0.51815 0.28717 0.51771 0.24844 0.51971 0.26049 0.51839 0.28332 0.51819 0.28333 0.51969 0.25947 0.52166 0.23936 0.51446 0.24136 0.51061 0.24927 0.51443 0.24114 0.51961 0.22295 0.51327 0.21848 0.51626 0.23109 0.51540 0.22723 1.6206 -2.5801 0.5520 3.0965 -151.0962 -122.5189 -123.7540 -4.0531 -3.1718 -1.6676 -18.6398 9.9375 8.7024 -4.0531 -3.1718 -1.6676 76.0263 17.0594 12.0311 58.1873 26.2107 -39.6463 38.9413 10.9265 3.6310 31.8062 -21909.1421 -884.8747 -324.2488 -656.5140 -352.7274 -181.2102 -10.5447 -82.1711 -8.7338 -3011.7457 -3220.4533 -194.8022 -68.8956 -30.7852 -62.7163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,11,12,14,20,15,13,1,6,5,2,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,17.1/rA:38ClOOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s2s8;s3s9;s3s5;s4s13;s4;s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.731790 0.000000 9.222161 6.600357 0.000000 6.030047 10.057469 3.621738 0.000000 8.791577 7.772485 2.338489 2.768090 0.000000 12.936561 2.904650 3.745163 7.285653 5.162361 0.000000 13.937622 2.483612 4.870720 8.486347 6.519593 1.486556 0.000000 13.399482 2.481354 4.420613 7.719018 5.515515 1.487502 2.440001 0.000000 11.527413 4.316309 2.424213 6.033992 4.258700 1.480898 2.480487 2.476733 0.000000 15.333731 1.472490 6.158091 9.719343 7.512999 2.473701 1.537970 2.867029 3.819766 0.000000 14.854370 1.471879 5.815727 9.068694 6.676000 2.477514 2.871482 1.537403 3.819423 2.404982 0.000000 10.654997 5.277708 1.494448 4.861376 2.777038 2.467966 3.759388 3.173972 1.533472 4.872126 4.445326 0.000000 8.315328 7.680537 1.398237 2.410582 1.242823 4.898291 6.137979 5.404267 3.720309 7.322338 6.730382 2.454414 0.000000 6.892846 8.925614 2.361311 1.453206 2.491404 6.099747 7.208656 6.644652 4.757218 8.519037 8.055989 3.762744 1.526716 0.000000 4.628390 11.311069 4.791993 1.405953 4.173903 8.516932 9.647935 8.969378 7.191440 10.947572 10.364774 6.138492 3.726741 2.439527 0.000000 4.115027 11.651850 5.140370 2.501691 5.125432 8.837424 9.823192 9.370228 7.417524 11.221547 10.834129 6.603021 4.385841 2.880087 1.416926 0.000000 4.109131 12.408779 5.990539 2.378592 4.929006 9.660019 10.859991 10.036949 8.402255 12.097013 11.376388 7.234367 4.780479 3.707820 1.417217 2.459144 0.000000 2.795171 13.029671 6.545944 3.768125 6.480722 10.224577 11.175509 10.749206 8.791390 12.594793 12.224576 8.014507 5.793443 4.294079 2.446613 1.415045 2.830949 0.000000 2.799149 13.704664 7.227929 3.684830 6.321693 10.937665 12.091228 11.329328 9.631381 13.374691 12.701595 8.536790 6.093066 4.884442 2.446955 2.838760 1.407491 2.458070 0.000000 1.825392 13.971893 7.445980 4.205247 6.968769 11.173047 12.216011 11.633477 9.785091 13.584425 13.071826 8.859777 6.498803 5.099220 2.802999 2.434796 2.429677 1.404908 1.411398 0.000000 14.002181 2.767366 5.187582 8.782014 7.038425 2.166123 1.118907 2.750976 2.811596 2.175497 3.310919 4.280757 6.520737 7.445274 9.862068 9.912803 11.126433 11.222321 12.301955 12.327518 0.000000 13.763665 3.431292 4.858708 8.433271 6.593475 2.122260 1.106320 3.396244 2.690088 2.171737 3.859323 3.881775 6.140445 7.128518 9.550803 9.666995 10.786825 10.997671 11.988282 12.065624 1.801604 0.000000 12.811025 3.426492 4.055257 7.049791 4.758280 2.131980 3.401484 1.105629 2.693516 3.857409 2.166971 2.847536 4.809553 6.114535 8.334549 8.861108 9.311591 10.241974 10.628404 11.030213 3.768091 4.233257 0.000000 13.427831 2.766134 4.733656 7.991202 6.056750 2.158812 2.741536 1.119260 2.798175 3.303586 2.178174 3.737984 5.785968 6.860101 9.152426 9.429827 10.269866 10.765174 11.502582 11.709112 2.577713 3.755824 1.798601 0.000000 11.256233 4.631342 2.592877 6.010826 4.559898 2.172216 2.997477 2.650581 1.116684 4.362973 4.136817 2.176894 3.877117 4.701184 7.070176 7.183627 8.318386 8.515574 9.487331 9.556206 2.917843 3.374845 2.832658 2.526524 0.000000 11.490332 4.805237 2.682605 6.234457 4.729693 2.114406 2.540144 3.391959 1.105156 3.999567 4.581862 2.159258 4.039203 4.879946 7.299108 7.385322 8.570787 8.722441 9.741424 9.790171 2.847832 2.296469 3.754614 3.658894 1.786744 0.000000 16.121416 2.062724 7.031689 10.631314 8.519628 3.438947 2.191892 3.851058 4.657089 1.102431 3.332812 5.827192 8.255430 9.379809 11.818264 12.007225 13.009035 13.356726 14.258066 14.399937 2.480163 2.556797 4.891016 4.092253 5.121924 4.665408 0.000000 15.430967 2.122860 6.236471 9.692495 7.343758 2.744885 2.176966 3.276060 4.094597 1.111364 2.676506 4.865379 7.289517 8.571433 10.967688 11.340569 12.054720 12.731421 13.365365 13.657430 3.095640 2.480531 4.071720 3.989108 4.848623 4.249867 1.810589 0.000000 14.945954 2.123233 5.894002 9.026258 6.465080 2.753124 3.285724 2.177285 4.098777 2.679969 1.111257 4.430890 6.682675 8.103192 10.374374 10.951207 11.315739 12.359571 12.677531 13.138007 3.999730 4.077542 2.479558 3.098244 4.644750 4.819876 3.665849 2.469023 0.000000 15.331482 2.061891 6.511475 9.595375 7.228435 3.441583 3.853137 2.191128 4.653804 3.332690 1.102384 5.208997 7.341112 8.649107 10.879787 11.379280 11.842616 12.751632 13.160748 13.561252 4.096433 4.891869 2.547871 2.484230 4.786420 5.503070 4.113103 3.664318 1.810197 0.000000 10.859286 5.222085 2.122017 4.953944 2.594290 2.745179 4.203320 2.921352 2.210579 5.108647 4.137602 1.104162 2.642263 4.061868 6.288331 6.906045 7.262228 8.312208 8.604958 9.049365 4.709413 4.557845 2.237452 3.531345 2.598088 3.102878 6.143231 5.091168 4.091829 4.729205 0.000000 10.966351 5.485799 2.127340 5.129335 2.883054 2.781135 3.939667 3.702714 2.191808 4.898592 4.716160 1.103273 2.800564 4.149144 6.432099 6.975464 7.455902 8.379613 8.778104 9.166863 4.677599 3.857124 3.440472 4.461522 3.102603 2.478398 5.845481 4.656034 4.463349 5.581921 1.791488 0.000000 6.872686 9.159389 2.615668 2.127401 3.174172 6.268852 7.220363 7.029575 4.879476 8.583065 8.427150 4.030679 2.157148 1.109412 2.761155 2.858907 4.076761 4.210454 5.112904 5.147332 7.466489 6.975072 6.638516 7.263249 4.923377 4.748927 9.370065 8.614639 8.459531 9.122156 4.581807 4.255195 0.000000 6.870716 8.872329 2.579292 2.128529 3.194681 6.131778 7.192846 6.552340 4.742954 8.557713 8.035884 4.005557 2.156380 1.109082 2.759819 2.850866 4.079330 4.203931 5.114128 5.144995 7.266650 7.203937 6.060327 6.586759 4.427889 4.920074 9.383145 8.749765 8.230394 8.554372 4.251594 4.632641 1.795777 0.000000 4.960487 10.973647 4.579404 2.803118 5.053050 8.167774 9.053117 8.764733 6.710383 10.497617 10.254517 6.072904 4.103086 2.592578 2.198350 1.093737 3.460023 2.165349 3.932312 3.418717 9.077356 8.870009 8.360303 8.764703 6.428824 6.597073 11.228419 10.679191 10.438087 10.834039 6.490692 6.503717 2.377102 2.362460 0.000000 4.982945 12.308966 6.096435 2.553900 4.636810 9.630865 10.906937 9.939174 8.476659 12.051245 11.197747 7.186475 4.769865 4.003792 2.167412 3.440143 1.093639 3.924348 2.183930 3.431753 11.254637 10.876355 9.137438 10.256925 8.471435 8.733779 13.010991 11.936801 11.054792 11.631931 7.094779 7.337513 4.503259 4.508896 4.354226 0.000000 2.923997 13.430924 7.066896 4.672720 7.294964 10.646452 11.492106 11.213197 9.182524 12.957234 12.714836 8.558742 6.487006 4.960920 3.440544 2.180480 3.924660 1.093739 3.446918 2.173965 11.456966 11.278817 10.787982 11.152883 8.845260 9.030054 13.655527 13.155964 12.914989 13.256603 8.934850 8.960749 4.745282 4.736348 2.491369 5.018086 0.000000 2.929659 14.571121 8.158420 4.554220 7.044547 11.834067 13.029094 12.181939 10.568541 14.273080 13.517041 9.410042 6.956053 5.847852 3.441240 3.932357 2.176200 3.446421 1.093621 2.180689 13.273493 12.941752 11.430517 12.386980 10.449118 10.715462 15.182350 14.225026 13.449635 13.946415 9.412814 9.612316 6.115535 6.118389 5.025852 2.526969 4.346253 0.000000 1.4484572 0.0618255 0.0603719 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= 215 215 215 215 215 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 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= 9471 LenP2D= 29656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.53D-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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1358.36379778845 -1358.34318886473 0.020608923724 -1358.57033601541 -0.227147150683 -1358.45403850958 0.116297505836 -1358.68009777581 -0.226059266234 -1358.69614747031 -0.016049694500 -1358.69700594225 -0.000858471943 -1358.69711636329 -0.000110421034 -1358.69713077092 -0.000014407630 -1358.69722608478 -0.000095313863 -1358.69722540483 0.000000679946 -1358.69722640845 -0.000001003611 -1358.69722647952 -0.000000071070 -1358.69722655195 -0.000000072438 -1358.69722655495 -0.000000002992 -1358.69722655535 -0.000000000404 -1358.69722655531 0.000000000039 -1358.69722656 17 1.354672723170e+03 -6.280024851568e+03 2.022814631820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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. 6.37604110e-01 -1.01510898e+00 2.17174479e-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 8 8 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 -0.043117498 -0.017105184 -0.008209377 0.028707029 0.000995486 0.016520730 -0.019208995 -0.026068314 0.009968179 0.002747691 0.031735717 -0.007996839 0.009928678 0.029942475 -0.013068713 -0.007500046 0.002704119 -0.007877950 0.003325715 0.000740840 -0.010840946 0.009232072 0.010354378 -0.009586288 -0.008942470 -0.002376231 -0.006225164 -0.001597354 -0.014662954 -0.003645757 -0.006118970 0.009360212 0.005448821 0.022498321 0.009019639 -0.006778597 -0.015070914 -0.006985582 0.008630959 0.009758194 -0.007874826 0.003924239 0.008171319 -0.005123354 0.004525292 -0.008727924 -0.018109685 0.006294184 -0.004145489 0.014741728 -0.006369705 -0.002191980 -0.010006632 0.004040900 -0.004320999 0.008984132 -0.004557966 0.026373460 0.008467117 0.005605593 0.002941522 -0.005765578 0.012321626 -0.004331788 -0.004204292 -0.003914997 -0.007664240 0.002670244 -0.001488697 0.001193674 -0.001455148 0.013826705 -0.000975692 -0.002274382 0.014292625 0.000429208 -0.004020020 -0.004832143 0.005167345 -0.002740272 0.002943709 -0.004428365 0.001437516 -0.010232335 -0.004998985 0.002690537 -0.009740755 0.003839381 0.002404204 0.004653101 0.004325311 0.007377648 0.000383605 0.002853255 0.003806729 -0.004899975 -0.002737275 -0.009116284 0.000539035 0.003364422 -0.009341249 0.006368612 0.004965059 -0.001416949 0.002429459 0.003655269 0.004054561 -0.001002305 -0.003097703 -0.004502767 0.001183351 -0.004300233 0.001662420 -0.002632217 0.043117498 0.010411419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1358.72241963511 -1358.72252349500 -0.000103859883 -1358.72279086394 -0.000267368941 -1358.72279017370 0.000000690237 -1358.72279170382 -0.000001530122 -1358.72279174048 -0.000000036656 -1358.72279181893 -0.000000078454 -1358.72279182623 -0.000000007299 -1358.72279182639 -0.000000000161 -1358.72279182649 -0.000000000099 -1358.72279182646 0.000000000033 -1358.72279183 11 1.353191480285e+03 -6.206359040114e+03 1.987005325259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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. (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 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 -100.702602 -18.821250 -18.810406 -18.778302 -18.764124 -14.008269 -10.046722 -9.987229 -9.982011 -9.967757 -9.965644 -9.945453 -9.945374 -9.939677 -9.932451 -9.932055 -9.929387 -9.927606 -9.927383 -9.921297 -9.181612 -7.007396 -6.993573 -6.993360 -1.025176 -0.990305 -0.948255 -0.938060 -0.853209 -0.812582 -0.765830 -0.729234 -0.706928 -0.702477 -0.695027 -0.658543 -0.629524 -0.595245 -0.581290 -0.566537 -0.547118 -0.524115 -0.510869 -0.503554 -0.473433 -0.465908 -0.447891 -0.446273 -0.443185 -0.430530 -0.427663 -0.424351 -0.420582 -0.409400 -0.407637 -0.396734 -0.392608 -0.374918 -0.367977 -0.361754 -0.356138 -0.351679 -0.350178 -0.339072 -0.334512 -0.323801 -0.321346 -0.316311 -0.308375 -0.301746 -0.273082 -0.269230 -0.266085 -0.262853 -0.246018 -0.244095 -0.209552 -0.203934 -0.182581 -0.062758 -0.054490 -0.041524 -0.015538 0.015272 0.042733 0.054334 0.071535 0.081708 0.084605 0.086446 0.092300 0.095668 0.099877 0.114664 0.121694 0.125065 0.127787 0.131267 0.135350 0.141330 0.143106 0.148122 0.153165 0.156736 0.166601 0.169733 0.175095 0.181136 0.190055 0.195311 0.196015 0.198971 0.204040 0.211498 0.212418 0.217972 0.222521 0.239061 0.240515 0.253113 0.254433 0.273331 0.281666 0.283471 0.294025 0.296603 0.303193 0.315171 0.319464 0.320647 0.323018 0.334930 0.341724 0.344963 0.346721 0.351066 0.357640 0.370260 0.372955 0.376123 0.377182 0.381838 0.390194 0.400055 0.404672 0.413237 0.413996 0.418062 0.437294 0.446564 0.451241 0.457708 0.470854 0.473596 0.488008 0.496540 0.498124 0.509721 0.524628 0.590431 0.596493 0.604267 0.613726 0.621872 0.632730 0.663489 0.671114 0.678454 0.687294 0.725551 0.738585 0.752762 0.776813 0.778118 0.808000 0.810799 0.828011 0.833229 0.851381 0.868232 0.871506 0.887400 0.894229 0.903379 0.908968 0.915392 0.928708 0.943161 0.950030 0.967686 0.978599 0.991035 1.007416 1.032447 1.040453 1.053106 1.059477 1.073250 1.081292 1.103719 1.112040 1.120757 1.128570 1.154197 1.160882 1.175251 1.185929 1.198714 1.224149 1.250077 1.310451 1.337342 1.356086 1.450965 1.469618 1.510179 1.634176 1.700402 1.722735 1.788701 5.875182 5.906059 5.909843 8.802639 22.248936 22.390504 22.448956 22.493089 22.507937 22.541469 22.553199 22.571540 22.584635 22.604242 22.623393 22.640845 22.671706 22.754988 31.515657 41.489540 41.516754 41.517505 41.547342 217.703910 137.016908 29.115833 29.115767 29.116923 29.118321 22.049665 15.956273 15.956780 15.957173 15.956661 15.958411 15.958443 15.958529 15.957461 15.957687 15.957479 15.954937 15.955098 15.955090 15.954640 21.398091 20.479077 20.497619 20.497501 2.477689 2.545672 2.822563 2.386421 1.834518 1.864350 2.300152 1.714599 1.506927 1.646556 1.753389 2.001723 1.792805 1.537366 1.553932 1.650676 1.677223 1.620590 1.414379 1.410220 1.458287 1.158970 1.399649 1.149712 1.723270 1.504141 1.303983 1.314055 1.510460 1.724691 1.697192 1.227902 1.418639 1.387303 1.474932 1.323707 1.510744 1.422072 1.907133 1.610033 1.361614 1.593889 1.589189 1.652722 1.558538 2.138065 2.195018 2.383953 2.121972 2.052043 1.156953 2.446549 2.229345 1.873487 1.703410 1.997083 1.660529 1.724281 2.652225 2.327991 1.981559 1.671481 1.200749 1.392363 1.333302 1.814303 1.397590 1.453695 1.746761 1.466573 1.514051 1.686246 1.405455 1.284673 1.480345 1.285649 1.525912 1.417153 1.444584 1.559478 1.677549 1.916856 1.510695 1.563342 1.522339 1.562146 1.149109 1.109426 1.300182 1.472217 1.570894 1.426935 1.850435 1.395431 1.325447 1.169388 1.686180 1.559367 1.441288 1.863145 1.704665 1.530169 1.675040 1.724671 1.876081 1.480067 1.584397 1.885944 1.805807 1.789837 1.747076 1.872641 1.543215 2.090459 1.667799 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-0.21242 -0.00287 -0.07936 -1.01099 0.51622 -0.79808 -0.15698 0.55576 1.68951 0.94761 -0.17959 -0.33827 0.11072 0.50548 -0.18022 0.41468 0.03950 -0.46329 0.14916 -0.64243 -1.88132 1.34151 0.61194 -0.08010 -0.45234 2.18378 -1.64250 -0.55165 -0.83546 2.44489 -0.02644 0.09507 0.09778 0.00414 0.19628 -0.33630 -0.00027 0.08088 -0.06010 -0.27202 -0.08668 -0.02289 -0.00378 -0.07926 -0.00320 0.00461 -0.13374 -0.02911 0.01142 -0.01624 0.00461 0.00055 0.00546 0.07590 0.00003 0.00397 -0.01085 -0.00699 -0.04147 -0.05532 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.22403 0.97453 1.01049 1.08702 0.92874 1.78366 1.80200 1.80192 0.22880 0.22748 0.22788 0.68035 0.91256 0.90734 0.60250 0.95224 0.96785 1.13243 0.85935 0.95036 0.90169 1.16408 1.02538 1.21074 0.39212 0.22048 0.38888 1.13240 0.85929 0.94938 0.89953 0.97874 1.19217 1.24529 0.16927 0.39264 0.45715 1.13233 0.85933 0.94634 0.90766 0.95983 1.17755 1.29427 0.16269 0.35738 0.44666 1.13256 0.85911 0.98204 0.85277 1.30639 1.04976 1.01325 0.42793 0.23440 0.33724 1.15939 0.83093 0.82872 0.74914 0.88943 0.95412 1.16758 0.06669 0.11227 0.34292 1.17434 0.81421 0.73489 0.60776 0.84835 0.84402 0.94090 0.06244 0.12176 0.20386 1.17433 0.81420 0.73431 0.61034 0.90073 0.86828 0.86741 0.08978 0.12882 0.15346 1.17432 0.81418 0.73340 0.63297 0.79731 0.90778 0.93429 0.03031 0.12422 0.20535 1.17441 0.81415 0.74460 0.61153 0.90133 0.83455 0.85067 0.12823 0.11896 0.13448 1.17441 0.81415 0.74453 0.61417 0.81218 0.81042 0.96487 0.07788 0.10680 0.19810 1.17445 0.81410 0.75234 0.61233 0.67952 0.93535 0.95815 0.01349 0.13066 0.19560 1.17462 0.81391 0.80464 0.23770 0.86152 0.82534 0.75267 0.06932 0.08461 0.14614 1.17432 0.81412 0.74190 0.66058 0.77944 0.87215 0.96840 0.07441 0.13326 0.17641 1.17446 0.81407 0.77755 0.29060 0.78099 0.92141 0.83073 -0.07772 -0.03060 0.15969 1.17432 0.81418 0.74798 0.52018 0.92599 0.89210 0.81986 0.06018 0.11714 0.24334 1.17435 0.81412 0.75166 0.54959 0.90224 0.91497 0.80800 0.02399 0.18590 0.22900 1.17438 0.81407 0.75175 0.53721 0.89969 0.91496 0.79976 -0.03535 0.13657 0.21542 1.17439 0.81412 0.75532 0.51339 0.93321 0.89091 0.78898 0.08554 0.04254 0.18555 1.17448 0.81403 0.74788 0.64534 0.76357 0.92183 0.85480 -0.03743 0.02463 0.20792 0.50978 0.29565 0.51390 0.27247 0.51519 0.27830 0.50905 0.29251 0.51045 0.28848 0.51454 0.26437 0.51554 0.26797 0.51183 0.29326 0.51180 0.29226 0.51547 0.26708 0.51339 0.24997 0.51200 0.24328 0.50647 0.25014 0.50664 0.25051 0.51582 0.23297 0.50964 0.22572 0.51156 0.23485 0.51117 0.23078 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 O O 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 -0.063207 -0.245500 -0.275870 -0.244040 -0.195478 -0.101189 -0.352530 -0.341655 -0.354129 -0.312900 -0.317511 -0.265996 0.229514 -0.394986 0.358824 -0.315268 -0.353826 -0.208464 -0.183944 -0.117039 0.194575 0.213632 0.206511 0.198439 0.201069 0.221082 0.216490 0.194902 0.195943 0.217447 0.236640 0.244719 0.243389 0.242855 0.251214 0.264641 0.253596 0.258052 0.00000 8.65955245e-01 -1.01821521e+00 2.31052662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2010 -2.5880 0.5873 3.4478 -158.7321 -120.2762 -127.0713 -5.2468 -2.3376 2.7778 -23.3722 15.0837 8.2885 -5.2468 -2.3376 2.7778 131.4851 12.0664 -15.3961 53.1130 27.8792 -78.5608 57.6683 2.6044 2.1448 25.9419 -24035.3109 -776.6103 -400.9345 -660.4557 68.9378 -77.5391 72.4623 248.9490 77.8701 -3179.9235 -3525.3675 -198.2958 20.2605 80.5749 -10.0841 0 -1358.7227918 4.751E-9 1.089E-5 -17.3766592,11.214339,6.1623202,-3.9009046,-1.7379488,2.0652504 C01 [X(C14H18Cl1N1O4)] 0.8659552 -1.0182152 0.2310527 @ -0.000010668 -0.000012830 -0.000002286 0.000006386 -0.000004011 0.000001224 -0.000044507 -0.000024348 0.000001744 -0.000003831 -0.000002071 0.000001838 -0.000013705 -0.000022459 0.000008644 0.000018295 0.000021785 0.000006991 -0.000000217 -0.000000077 0.000007044 -0.000000897 -0.000002385 0.000007849 -0.000018875 0.000009842 -0.000003445 -0.000001805 0.000004801 -0.000006884 -0.000013589 0.000005277 0.000000614 0.000047180 0.000021296 0.000009923 -0.000007488 0.000033818 0.000005591 0.000006814 0.000001197 0.000000679 -0.000002200 -0.000019047 -0.000002999 0.000010214 0.000004252 -0.000003832 -0.000004716 -0.000007234 -0.000002128 -0.000010693 -0.000007236 -0.000003338 -0.000003338 -0.000007911 0.000000149 0.000038493 0.000001201 -0.000008430 -0.000004617 0.000006203 -0.000006086 0.000002964 0.000005813 0.000001378 0.000005394 0.000006220 0.000003881 -0.000002014 0.000002160 -0.000007996 0.000000962 -0.000010084 -0.000006998 0.000013571 0.000003756 -0.000000179 0.000000069 0.000008802 -0.000000993 0.000003590 0.000002961 0.000009610 0.000002199 0.000006042 0.000009207 -0.000003193 0.000004268 0.000000114 0.000005560 -0.000008240 -0.000008103 -0.000007934 -0.000006157 0.000001125 -0.000003374 0.000000733 -0.000006202 0.000002130 -0.000001528 -0.000007220 -0.000008433 0.000001863 -0.000001570 -0.000000033 -0.000003684 0.000004183 -0.000000286 -0.000003649 -0.000005655 0.000002592 -0.000009339 0.000002556 281.60709999999983 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,11,12,14,20,15,13,1,6,5,2,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,17.1/rA:38ClOOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s2s8;s3s9;s3s5;s4s13;s4;s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036874 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,11,12,14,20,15,13,1,6,5,2,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,17.1/rA:38ClOOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s2s8;s3s9;s3s5;s4s13;s4;s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10958.inp" -scrdir="/scratch/" chk=000036874-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 000036874 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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| 0.000281 0.000051 0.065012 0.027879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.988861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.4394705921 244 564 244 79 79 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 0 281.60709999999983 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,11,12,14,20,15,13,1,6,5,2,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,17.1/rA:38ClOOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s2s8;s3s9;s3s5;s4s13;s4;s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.731790 0.000000 9.222162 6.600357 0.000000 6.030047 10.057469 3.621738 0.000000 8.791577 7.772485 2.338489 2.768090 0.000000 12.936562 2.904650 3.745163 7.285654 5.162361 0.000000 13.937622 2.483611 4.870720 8.486347 6.519593 1.486555 0.000000 13.399482 2.481354 4.420612 7.719018 5.515515 1.487501 2.440000 0.000000 11.527413 4.316308 2.424213 6.033992 4.258700 1.480898 2.480487 2.476733 0.000000 15.333731 1.472490 6.158091 9.719343 7.513000 2.473701 1.537971 2.867029 3.819766 0.000000 14.854371 1.471878 5.815727 9.068694 6.676001 2.477514 2.871482 1.537403 3.819423 2.404982 0.000000 10.654997 5.277708 1.494448 4.861375 2.777038 2.467967 3.759389 3.173972 1.533472 4.872127 4.445326 0.000000 8.315329 7.680537 1.398237 2.410582 1.242823 4.898292 6.137979 5.404267 3.720309 7.322339 6.730383 2.454413 0.000000 6.892846 8.925614 2.361311 1.453206 2.491404 6.099747 7.208656 6.644652 4.757218 8.519037 8.055989 3.762744 1.526716 0.000000 4.628390 11.311068 4.791993 1.405953 4.173903 8.516932 9.647935 8.969378 7.191440 10.947572 10.364775 6.138491 3.726741 2.439527 0.000000 4.115027 11.651850 5.140370 2.501690 5.125432 8.837425 9.823192 9.370228 7.417524 11.221547 10.834130 6.603021 4.385840 2.880087 1.416925 0.000000 4.109131 12.408779 5.990539 2.378591 4.929006 9.660019 10.859991 10.036949 8.402255 12.097013 11.376387 7.234366 4.780479 3.707820 1.417216 2.459144 0.000000 2.795171 13.029671 6.545944 3.768125 6.480723 10.224577 11.175509 10.749206 8.791390 12.594794 12.224577 8.014506 5.793443 4.294079 2.446613 1.415046 2.830949 0.000000 2.799149 13.704664 7.227929 3.684830 6.321693 10.937666 12.091228 11.329328 9.631381 13.374691 12.701596 8.536790 6.093066 4.884442 2.446955 2.838759 1.407492 2.458070 0.000000 1.825392 13.971892 7.445980 4.205246 6.968769 11.173047 12.216011 11.633478 9.785091 13.584425 13.071826 8.859776 6.498803 5.099220 2.802999 2.434796 2.429677 1.404909 1.411397 0.000000 14.002180 2.767366 5.187582 8.782014 7.038425 2.166122 1.118907 2.750976 2.811595 2.175498 3.310919 4.280757 6.520737 7.445273 9.862067 9.912803 11.126432 11.222320 12.301955 12.327517 0.000000 13.763665 3.431292 4.858708 8.433271 6.593475 2.122260 1.106321 3.396244 2.690088 2.171737 3.859323 3.881776 6.140444 7.128518 9.550803 9.666995 10.786824 10.997671 11.988283 12.065624 1.801604 0.000000 12.811025 3.426492 4.055257 7.049791 4.758280 2.131980 3.401484 1.105629 2.693516 3.857410 2.166971 2.847536 4.809554 6.114535 8.334549 8.861108 9.311591 10.241974 10.628404 11.030213 3.768090 4.233256 0.000000 13.427831 2.766134 4.733655 7.991201 6.056750 2.158812 2.741536 1.119260 2.798175 3.303587 2.178174 3.737984 5.785968 6.860101 9.152426 9.429826 10.269865 10.765174 11.502582 11.709112 2.577713 3.755825 1.798601 0.000000 11.256233 4.631342 2.592877 6.010826 4.559898 2.172216 2.997476 2.650581 1.116684 4.362974 4.136817 2.176894 3.877117 4.701184 7.070176 7.183627 8.318386 8.515574 9.487331 9.556207 2.917842 3.374845 2.832658 2.526524 0.000000 11.490332 4.805237 2.682605 6.234457 4.729693 2.114406 2.540144 3.391959 1.105156 3.999567 4.581862 2.159258 4.039203 4.879946 7.299108 7.385322 8.570786 8.722441 9.741424 9.790172 2.847832 2.296469 3.754614 3.658894 1.786744 0.000000 16.121416 2.062724 7.031689 10.631314 8.519628 3.438946 2.191892 3.851057 4.657089 1.102430 3.332812 5.827192 8.255430 9.379809 11.818264 12.007225 13.009035 13.356726 14.258066 14.399937 2.480163 2.556797 4.891016 4.092253 5.121924 4.665408 0.000000 15.430967 2.122860 6.236471 9.692495 7.343758 2.744884 2.176966 3.276060 4.094596 1.111364 2.676505 4.865380 7.289517 8.571433 10.967687 11.340569 12.054719 12.731420 13.365365 13.657430 3.095641 2.480531 4.071720 3.989108 4.848623 4.249866 1.810589 0.000000 14.945955 2.123233 5.894002 9.026259 6.465080 2.753125 3.285724 2.177285 4.098777 2.679970 1.111257 4.430890 6.682675 8.103193 10.374374 10.951208 11.315739 12.359572 12.677531 13.138008 3.999730 4.077542 2.479558 3.098244 4.644751 4.819877 3.665849 2.469023 0.000000 15.331482 2.061891 6.511474 9.595375 7.228434 3.441583 3.853137 2.191128 4.653804 3.332690 1.102384 5.208997 7.341112 8.649107 10.879786 11.379279 11.842616 12.751631 13.160748 13.561252 4.096433 4.891869 2.547871 2.484230 4.786420 5.503069 4.113103 3.664318 1.810197 0.000000 10.859286 5.222084 2.122018 4.953944 2.594290 2.745179 4.203320 2.921352 2.210579 5.108647 4.137602 1.104162 2.642263 4.061868 6.288331 6.906045 7.262228 8.312208 8.604958 9.049365 4.709412 4.557845 2.237452 3.531344 2.598088 3.102879 6.143230 5.091167 4.091829 4.729204 0.000000 10.966351 5.485799 2.127340 5.129335 2.883053 2.781136 3.939667 3.702713 2.191807 4.898593 4.716161 1.103273 2.800564 4.149144 6.432099 6.975464 7.455901 8.379613 8.778104 9.166863 4.677599 3.857125 3.440472 4.461522 3.102603 2.478398 5.845481 4.656034 4.463349 5.581921 1.791488 0.000000 6.872687 9.159389 2.615667 2.127401 3.174171 6.268852 7.220362 7.029574 4.879476 8.583065 8.427150 4.030678 2.157147 1.109411 2.761155 2.858907 4.076761 4.210454 5.112905 5.147332 7.466488 6.975072 6.638515 7.263248 4.923376 4.748927 9.370064 8.614638 8.459531 9.122156 4.581807 4.255194 0.000000 6.870716 8.872329 2.579292 2.128529 3.194682 6.131779 7.192846 6.552340 4.742954 8.557714 8.035884 4.005556 2.156380 1.109082 2.759819 2.850866 4.079330 4.203931 5.114128 5.144995 7.266650 7.203937 6.060327 6.586758 4.427889 4.920074 9.383145 8.749765 8.230394 8.554371 4.251595 4.632640 1.795776 0.000000 4.960488 10.973646 4.579403 2.803117 5.053050 8.167774 9.053117 8.764733 6.710383 10.497617 10.254517 6.072903 4.103086 2.592578 2.198350 1.093737 3.460022 2.165349 3.932312 3.418718 9.077356 8.870008 8.360303 8.764702 6.428824 6.597073 11.228419 10.679190 10.438087 10.834039 6.490692 6.503717 2.377101 2.362460 0.000000 4.982945 12.308966 6.096435 2.553901 4.636811 9.630866 10.906937 9.939175 8.476659 12.051246 11.197747 7.186475 4.769865 4.003792 2.167411 3.440142 1.093638 3.924348 2.183930 3.431752 11.254637 10.876356 9.137439 10.256925 8.471435 8.733779 13.010991 11.936801 11.054792 11.631931 7.094780 7.337513 4.503259 4.508896 4.354226 0.000000 2.923998 13.430924 7.066897 4.672720 7.294965 10.646453 11.492106 11.213197 9.182525 12.957234 12.714837 8.558741 6.487006 4.960920 3.440545 2.180481 3.924660 1.093739 3.446918 2.173966 11.456966 11.278817 10.787983 11.152883 8.845260 9.030054 13.655527 13.155964 12.914990 13.256603 8.934850 8.960748 4.745282 4.736349 2.491370 5.018086 0.000000 2.929659 14.571121 8.158420 4.554220 7.044547 11.834067 13.029093 12.181939 10.568541 14.273080 13.517041 9.410042 6.956053 5.847852 3.441240 3.932356 2.176201 3.446421 1.093621 2.180689 13.273493 12.941752 11.430517 12.386979 10.449118 10.715462 15.182349 14.225026 13.449635 13.946415 9.412814 9.612316 6.115535 6.118389 5.025851 2.526969 4.346254 0.000000 C14H18ClNO4 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 0 281.60709999999983 AuxInfo=1/0/N:18,19,16,17,7,8,9,10,11,12,14,20,15,13,1,6,5,2,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,17.1/rA:38ClOOOO1NCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s2s8;s3s9;s3s5;s4s13;s4;s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4484574 0.0618255 0.0603719 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= 9471 LenP2D= 29656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.53D-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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1358.41304477513 -1358.35403578888 0.059008986255 -1358.59049413864 -0.236458349763 -1358.38106566908 0.209428469565 -1358.69347651156 -0.312410842484 -1358.72158241260 -0.028105901039 -1358.72270814327 -0.001125730675 -1358.72286223729 -0.000154094013 -1358.72288669319 -0.000024455902 -1358.72277901013 0.000107683058 -1358.72277712520 0.000001884928 -1358.72277973787 -0.000002612668 -1358.72277971257 0.000000025307 -1358.72277975163 -0.000000039068 -1358.72277975389 -0.000000002253 -1358.72277975402 -0.000000000131 -1358.72277975412 -0.000000000105 -1358.72277975 17 1.353191711981e+03 -6.206359711929e+03 1.987005749602e+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=454085329. 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= 1.30D-14 1.00D-09 XBig12= 3.43D+02 1.11D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D+02 3.36D+00. 114 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.19D-01 1.54D-01. 114 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.10D-04 3.42D-03. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.37D-07 3.49D-05. 11 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.10D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.94D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.264 3.260 164.963 -7.657 -0.582 109.362 387.321 6.913 333.938 -13.742 -11.069 176.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.400S Thu May 4 20:07:19 2017 -100.70259 -18.82125 -18.81040 -18.77831 -18.76412 -14.00826 -10.04673 -9.98723 -9.98200 -9.96775 -9.96564 -9.94545 -9.94538 -9.93968 -9.93245 -9.93206 -9.92938 -9.92760 -9.92737 -9.92129 -9.18160 -7.00738 -6.99356 -6.99335 -1.02518 -0.99030 -0.94826 -0.93806 -0.85321 -0.81258 -0.76583 -0.72923 -0.70693 -0.70247 -0.69503 -0.65854 -0.62952 -0.59525 -0.58129 -0.56654 -0.54712 -0.52411 -0.51087 -0.50355 -0.47343 -0.46591 -0.44789 -0.44627 -0.44318 -0.43053 -0.42766 -0.42435 -0.42058 -0.40940 -0.40764 -0.39673 -0.39261 -0.37491 -0.36798 -0.36175 -0.35614 -0.35168 -0.35017 -0.33907 -0.33451 -0.32380 -0.32135 -0.31631 -0.30837 -0.30174 -0.27308 -0.26922 -0.26608 -0.26285 -0.24601 -0.24410 -0.20955 -0.20393 -0.18258 -0.06276 -0.05449 -0.04152 -0.01553 0.01527 0.04274 0.05433 0.07154 0.08171 0.08461 0.08645 0.09230 0.09567 0.09988 0.11467 0.12169 0.12506 0.12779 0.13127 0.13535 0.14133 0.14310 0.14812 0.15317 0.15674 0.16660 0.16973 0.17509 0.18113 0.19006 0.19531 0.19602 0.19897 0.20404 0.21150 0.21241 0.21798 0.22252 0.23906 0.24051 0.25315 0.25443 0.27333 0.28168 0.28347 0.29402 0.29661 0.30319 0.31518 0.31946 0.32066 0.32301 0.33493 0.34172 0.34499 0.34672 0.35107 0.35764 0.37026 0.37296 0.37613 0.37719 0.38188 0.39020 0.40005 0.40472 0.41325 0.41400 0.41807 0.43729 0.44655 0.45124 0.45770 0.47087 0.47360 0.48801 0.49655 0.49811 0.50972 0.52463 0.59044 0.59651 0.60425 0.61377 0.62188 0.63274 0.66351 0.67112 0.67847 0.68730 0.72556 0.73859 0.75278 0.77686 0.77814 0.80801 0.81080 0.82802 0.83322 0.85136 0.86824 0.87152 0.88740 0.89421 0.90338 0.90897 0.91540 0.92871 0.94316 0.95003 0.96769 0.97861 0.99106 1.00742 1.03245 1.04046 1.05311 1.05948 1.07325 1.08129 1.10373 1.11204 1.12076 1.12857 1.15420 1.16088 1.17526 1.18593 1.19872 1.22415 1.25009 1.31045 1.33735 1.35608 1.45098 1.46963 1.51018 1.63414 1.70039 1.72273 1.78872 5.87521 5.90610 5.90987 8.80268 22.24894 22.39050 22.44896 22.49309 22.50794 22.54147 22.55321 22.57154 22.58463 22.60425 22.62340 22.64084 22.67171 22.75499 31.51566 41.48954 41.51675 41.51751 41.54735 217.70393 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 O O 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 -0.063234 -0.245502 -0.275844 -0.244070 -0.195430 -0.101229 -0.352614 -0.341541 -0.354050 -0.312796 -0.317616 -0.266029 0.229399 -0.394875 0.358876 -0.315331 -0.353762 -0.208507 -0.183986 -0.116977 0.194584 0.213649 0.206506 0.198415 0.201055 0.221065 0.216477 0.194880 0.195956 0.217461 0.236647 0.244735 0.243359 0.242818 0.251211 0.264630 0.253597 0.258073 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 O O N C C C C C C C C C C C C C C -0.063234 -0.245502 -0.275844 -0.244070 -0.195430 -0.101229 0.055619 0.063380 0.068070 0.098560 0.095801 0.215353 0.229399 0.091302 0.358876 -0.064120 -0.089132 0.045090 0.074088 -0.116977 0.00000 8.52090640e-01 -1.05307066e+00 -7.19524152e-02 2.72263929e+02 3.25977728e+00 1.64962620e+02 -7.65652147e+00 -5.81598026e-01 1.09362378e+02 -17.0666 -10.0247 -0.0023 -0.0017 -0.0006 3.4087 7.0522 12.8942 20.5188 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 -14.0492 11.8464 18.0506 29.9742 38.4735 55.9242 89.0511 111.7013 134.2336 135.9887 149.0238 169.5690 207.1078 237.1601 254.8424 264.3894 315.6923 317.9675 333.1931 374.9125 394.5529 415.7527 416.6380 458.7356 468.1299 498.9450 504.3900 563.0021 597.6433 614.8698 624.0001 695.1237 698.2381 759.5457 789.8155 799.9831 801.1231 813.0146 826.3580 839.6108 890.5272 898.1095 926.0454 932.4806 955.5798 991.5871 1000.7601 1002.2547 1026.1515 1028.2912 1051.4769 1059.4548 1071.6476 1080.7250 1093.9138 1108.1296 1108.8235 1124.8393 1137.1742 1155.5207 1176.1915 1188.8872 1200.7492 1206.7720 1228.1381 1252.3757 1269.4278 1287.0979 1290.1353 1293.7780 1315.2754 1332.4382 1346.1201 1355.0510 1364.6043 1371.2099 1378.7878 1397.4494 1405.0763 1443.8658 1447.0961 1450.8765 1451.2681 1458.3150 1470.6701 1476.8874 1482.9548 1584.9456 1605.9559 1681.1691 2867.1935 2873.8443 2897.0119 2956.4681 2960.5984 2961.4119 3017.9697 3022.1580 3029.0769 3036.4501 3042.7591 3083.3026 3086.4136 3095.8429 3155.3853 3161.8804 3175.0238 3181.6094 3.3474 5.1015 7.3572 7.6384 6.2971 4.7231 4.5933 2.9422 5.5893 4.1329 6.2762 3.2183 5.1366 1.9734 3.7829 7.5888 5.0234 3.4003 4.0638 3.2358 2.6435 3.0094 4.7673 5.6779 2.7586 2.7153 5.5715 3.2561 1.9715 7.1101 7.1916 6.0476 3.4663 3.4823 1.3784 5.0257 1.3231 3.1957 1.5197 1.5906 5.8787 2.4888 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