Gaussian 09 GINC-KIMIK2070 CBGUSER 000265052 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 332.6135609999998 0 1 AuxInfo=1/0/N:22,23,20,21,19,17,16,13,8,15,12,10,7,18,14,11,9,1,6,5,3,4,2/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,23.4/rA:42ClP4OOO1NC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s8;s9s10;s7;s9;s6s12;s10;s11;s13s14;s1s15;s16s18;s3;s4;s20;s21;s8;s8;s12;s13;s15;s16;s17;s6;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17883.inp" -scrdir="/scratch/" chk=000265052.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000265052 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 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 18 3 4 5 6 20 21 14 31 8 9 12 10 24 25 11 13 11 15 16 14 26 17 27 17 18 28 19 29 30 19 32 22 33 34 23 35 36 37 38 39 40 41 42 1.7301 1.6363 1.6545 1.4708 1.7452 1.4487 1.4552 1.4155 1.0334 1.5122 1.4306 1.3803 1.5099 1.1081 1.1075 1.4646 1.3878 1.4343 1.3829 1.3873 1.4188 1.0937 1.4 1.0888 1.4124 1.4064 1.0876 1.4073 1.0874 1.0858 1.3914 1.0893 1.5167 1.1053 1.112 1.5163 1.1071 1.1097 1.0961 1.0994 1.1008 1.0969 1.0983 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 3 4 4 5 2 2 2 2 14 8 8 9 7 7 7 10 10 24 7 7 11 8 8 11 9 9 10 7 7 14 9 9 17 6 6 12 10 10 18 11 11 19 13 13 14 1 1 15 16 16 18 3 3 3 22 22 33 4 4 4 23 23 35 20 20 20 37 37 38 21 21 21 40 40 41 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 6 5 6 6 20 21 14 31 31 9 12 12 10 24 25 24 25 25 11 13 13 11 15 15 10 16 16 14 26 26 17 27 27 12 17 17 18 28 28 19 29 29 14 30 30 15 19 19 18 32 32 22 33 34 33 34 34 23 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 104.4333 111.1806 106.298 118.414 96.3386 118.2921 120.961 116.5615 124.2596 119.5971 116.0597 110.1537 128.1654 121.6805 103.0163 111.7137 111.8467 112.0448 112.1099 106.2567 108.4292 120.0104 131.5589 110.1791 128.8751 120.9459 108.2212 131.1552 120.6236 117.8395 120.0736 122.062 119.1525 120.7998 120.0477 121.5496 117.711 120.7371 117.0312 122.0719 120.8968 118.8275 121.0743 120.0982 120.5739 119.1513 120.2747 118.078 118.7753 123.1467 119.4251 120.0073 120.5676 111.7821 110.3639 100.2305 113.0282 111.762 108.9349 111.8248 109.6213 100.4481 112.5394 112.1534 109.5996 111.2784 111.1031 112.9298 107.5758 107.5162 106.1376 111.1654 111.8107 112.4064 107.3802 106.6174 107.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 31 31 9 9 9 12 12 12 8 8 12 12 8 8 9 9 7 7 24 24 25 25 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 9 9 10 10 7 7 26 26 9 9 27 27 6 6 12 12 10 10 28 28 11 11 29 29 1 1 15 15 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 4 4 4 6 6 6 6 6 6 20 20 20 21 21 21 14 14 14 14 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 21 21 21 14 31 14 31 14 31 22 33 34 23 35 36 12 17 12 17 10 24 25 10 24 25 11 13 11 13 14 26 14 26 11 15 11 15 11 15 10 16 10 16 17 27 17 27 9 16 9 16 18 28 18 28 19 29 19 29 6 17 6 17 14 30 14 30 13 30 13 30 1 19 1 19 18 32 18 32 16 32 16 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 57.0818 -174.1131 -44.1062 119.7916 -4.5017 -131.5363 -87.3963 96.0658 165.5202 -11.0176 38.3985 -138.1393 -73.0073 53.696 168.449 -69.0579 56.4728 171.8051 -5.3439 174.1 171.3051 -9.251 -0.2319 120.2129 -120.8211 -179.9922 -59.5474 59.4186 0.2268 -179.3833 -179.9947 0.3952 -179.982 1.7963 0.2825 -177.9393 0.1546 -179.8588 -120.0629 59.9237 120.5635 -59.4499 -0.1234 179.8741 179.4254 -0.5771 -0.5314 179.5068 179.9629 0.0011 -0.0269 179.9753 179.9853 -0.0126 -179.9912 -0.0133 -0.0059 179.972 -179.9776 0.0371 0.0197 -179.9656 178.6075 -0.8197 -3.2084 177.3645 -0.0031 179.9812 179.9589 -0.0568 -178.7535 1.2624 0.6951 -179.289 -179.9786 0.0175 0.0432 -179.9607 -0.0086 -179.9946 179.9769 -0.0091 179.9856 -0.0285 -0.0105 179.9754 -169.6162 -49.7712 69.3558 65.1411 -175.0138 -55.8868 -58.1799 61.6651 -179.2079 -162.0487 -42.0513 78.5223 74.0442 -165.9584 -45.3848 -50.0882 69.9092 -169.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84793 LenC2= 13463 LenP2D= 41115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.72D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00389 0.00491 0.00613 0.00900 0.01069 0.01285 0.01339 0.01509 0.01516 0.01585 0.01694 0.01716 0.01816 0.01926 0.01974 0.02039 0.02064 0.02100 0.02107 0.02138 0.02158 0.02177 0.02183 0.02202 0.02203 0.02479 0.04889 0.05025 0.05329 0.05607 0.05626 0.05686 0.05724 0.05829 0.05841 0.07115 0.08510 0.09224 0.09297 0.11789 0.11900 0.12091 0.13113 0.13936 0.14051 0.15541 0.15907 0.15983 0.15988 0.15999 0.16000 0.16002 0.16003 0.16006 0.16011 0.16037 0.16079 0.16160 0.16797 0.21420 0.22078 0.22221 0.22444 0.22474 0.23453 0.23680 0.23784 0.23974 0.24628 0.24740 0.24913 0.24999 0.25028 0.25281 0.25800 0.30175 0.30351 0.30556 0.30783 0.30992 0.31077 0.32478 0.32666 0.32808 0.32873 0.32933 0.33130 0.33363 0.33719 0.33821 0.33907 0.34086 0.34196 0.34392 0.34909 0.34967 0.35105 0.35145 0.35347 0.35470 0.36081 0.38079 0.38560 0.39335 0.40173 0.41196 0.41773 0.42362 0.42589 0.43075 0.43541 0.44261 0.45787 0.46136 0.46746 0.47177 0.48130 0.50918 0.72244 RFO step: Lambda=-1.37135493D-07. 1 2 3 0.00195338 0.00000372 0.00000000 0.00000155 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.45575 3.26994 3.28379 2.99772 3.28659 2.82115 2.82658 2.68211 1.93228 2.88116 2.69907 2.64844 2.88115 2.09274 2.09268 2.78279 2.66791 2.70244 2.65505 2.66988 2.69024 2.07118 2.66398 2.07043 2.69120 2.66858 2.06748 2.67327 2.06988 2.07273 2.66580 2.06696 2.89360 2.09150 2.08419 2.89240 2.08996 2.08301 2.09110 2.08575 2.08515 2.09027 2.08540 2.08646 1.91228 1.90564 1.85078 2.01713 1.64616 2.11117 2.12331 2.04418 2.21184 2.00317 2.06121 1.91922 2.24541 2.11852 1.79496 1.95051 1.95370 1.95355 1.95426 1.85931 1.89710 2.08988 2.29617 1.92009 2.25161 2.11149 1.89340 2.29135 2.09844 2.07151 2.10775 2.10370 2.08305 2.11290 2.08723 2.11606 2.07040 2.09673 2.05143 2.12730 2.10446 2.08259 2.11572 2.08487 2.10665 2.09214 2.08439 2.07047 2.07018 2.14254 2.07989 2.10882 2.09447 1.95548 1.90956 1.79332 1.95000 1.94826 1.90044 1.95697 1.89700 1.79404 1.94120 1.95564 1.91298 1.91254 1.92859 1.94239 1.88866 1.89445 1.89607 1.91210 1.93714 1.93846 1.89164 1.88406 1.89906 1.08103 -2.97691 -0.67618 1.76109 -0.40013 -2.62457 -1.15513 2.11638 -3.10618 0.16532 1.02369 -1.98798 -1.47736 0.69518 2.71226 -1.31174 0.84150 2.86793 -0.02083 3.11932 2.98702 -0.15601 -0.00354 2.09482 -2.10433 -3.13599 -1.03763 1.04640 0.00310 -3.13094 3.13633 0.00229 3.13521 0.01612 0.00367 -3.11541 0.00274 -3.14060 -2.09352 1.04633 2.10315 -1.04019 -0.00128 3.14083 3.13155 -0.00953 -0.00632 3.13605 -3.13835 0.00402 -0.00104 3.14011 -3.14105 0.00010 -3.14019 0.00049 -0.00051 3.14017 3.14125 0.00008 0.00022 -3.14095 3.13454 -0.00559 -0.02950 3.11355 0.00441 -3.13836 -3.13795 0.00247 -3.13858 0.00418 0.00160 -3.13883 -3.14119 0.00065 0.00130 -3.14005 -0.00010 3.14156 3.14108 -0.00045 3.14149 -0.00017 -0.00034 3.14118 -3.03223 -0.95262 1.15553 1.10106 -3.10252 -0.99436 -1.03169 1.04792 -3.12711 -3.05339 -0.96506 1.15004 1.10161 -3.09325 -0.97814 -1.04635 1.04198 -3.12610 -0.00002 0.00010 0.00000 -0.00017 -0.00001 0.00007 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00091 -0.00006 0.00126 0.00028 0.00028 0.00019 0.00018 0.00009 0.00000 -0.00002 -0.00014 -0.00027 0.00003 -0.00010 0.00015 -0.00003 -0.00006 -0.00024 -0.00033 -0.00009 -0.00023 0.00000 -0.00024 0.00000 -0.00007 -0.00006 0.00008 0.00009 0.00012 0.00015 -0.00005 -0.00002 0.00026 0.00025 0.00004 0.00003 -0.00029 -0.00012 -0.00003 0.00014 -0.00003 -0.00002 -0.00001 -0.00001 -0.00079 0.00020 -0.00061 0.00037 0.00002 0.00021 -0.00001 0.00018 0.00078 0.00059 -0.00018 -0.00037 0.00012 0.00000 -0.00004 -0.00017 -0.00002 -0.00004 -0.00002 -0.00005 -0.00010 -0.00008 0.00002 0.00005 -0.00056 -0.00058 -0.00046 -0.00047 -0.00049 -0.00037 -0.00046 -0.00048 -0.00036 -0.00026 -0.00028 -0.00028 -0.00007 -0.00009 -0.00008 -0.00014 -0.00016 -0.00016 -0.00007 0.00058 0.00004 -0.00028 -0.00013 0.00015 0.00002 0.00005 -0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00006 0.00000 -0.00008 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00067 -0.00003 0.00058 0.00042 0.00005 -0.00038 -0.00033 -0.00003 -0.00013 0.00019 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00007 0.00007 0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00002 0.00003 0.00006 -0.00003 0.00002 0.00015 -0.00003 -0.00010 0.00000 0.00001 -0.00003 0.00005 0.00003 0.00002 0.00004 0.00003 -0.00017 -0.00012 0.00023 0.00003 0.00015 -0.00021 -0.00009 0.00289 0.00293 0.00284 -0.00249 -0.00221 -0.00198 -0.00281 -0.00358 -0.00223 -0.00299 -0.00261 -0.00337 0.00008 0.00009 0.00012 0.00192 0.00200 0.00190 0.00162 0.00119 0.00242 0.00199 0.00014 0.00011 0.00006 0.00005 0.00002 -0.00003 -0.00007 -0.00007 0.00001 0.00001 0.00000 -0.00003 -0.00010 -0.00013 -0.00016 -0.00008 -0.00012 -0.00004 -0.00007 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00007 0.00008 0.00006 0.00007 0.00012 0.00010 0.00005 0.00003 -0.00010 -0.00003 -0.00002 0.00006 -0.00005 -0.00006 -0.00003 -0.00004 -0.00031 0.00012 -0.00029 0.00014 -0.00005 -0.00007 -0.00006 -0.00007 0.00037 0.00039 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00147 -0.00137 -0.00155 -0.00144 -0.00134 -0.00152 -0.00148 -0.00138 -0.00157 -0.00239 -0.00213 -0.00207 -0.00245 -0.00219 -0.00213 -0.00241 -0.00216 -0.00209 3.45567 3.27052 3.28383 2.99743 3.28646 2.82129 2.82661 2.68216 1.93227 2.88114 2.69913 2.64842 2.88112 2.09273 2.09269 2.78283 2.66785 2.70245 2.65505 2.66986 2.69027 2.07119 2.66405 2.07043 2.69112 2.66862 2.06748 2.67330 2.06988 2.07274 2.66579 2.06696 2.89358 2.09147 2.08420 2.89237 2.08995 2.08301 2.09108 2.08578 2.08518 2.09028 2.08536 2.08651 1.91161 1.90561 1.85135 2.01755 1.64621 2.11079 2.12298 2.04415 2.21171 2.00336 2.06123 1.91921 2.24542 2.11851 1.79498 1.95047 1.95375 1.95354 1.95429 1.85926 1.89708 2.08988 2.29620 1.92010 2.25163 2.11145 1.89340 2.29132 2.09847 2.07152 2.10768 2.10377 2.08306 2.11294 2.08719 2.11602 2.07043 2.09673 2.05145 2.12731 2.10442 2.08258 2.11571 2.08489 2.10665 2.09209 2.08444 2.07046 2.07020 2.14252 2.07989 2.10882 2.09448 1.95542 1.90954 1.79335 1.95005 1.94823 1.90046 1.95711 1.89696 1.79394 1.94120 1.95565 1.91295 1.91259 1.92861 1.94241 1.88870 1.89447 1.89591 1.91198 1.93737 1.93848 1.89179 1.88385 1.89897 1.08392 -2.97399 -0.67334 1.75861 -0.40234 -2.62655 -1.15794 2.11280 -3.10841 0.16233 1.02109 -1.99136 -1.47728 0.69527 2.71238 -1.30981 0.84349 2.86983 -0.01922 3.12052 2.98943 -0.15402 -0.00340 2.09493 -2.10427 -3.13595 -1.03761 1.04637 0.00303 -3.13101 3.13634 0.00230 3.13520 0.01610 0.00357 -3.11554 0.00259 -3.14067 -2.09363 1.04629 2.10308 -1.04019 -0.00131 3.14082 3.13152 -0.00954 -0.00625 3.13613 -3.13828 0.00410 -0.00092 3.14021 -3.14100 0.00013 -3.14029 0.00047 -0.00053 3.14023 3.14120 0.00002 0.00019 -3.14099 3.13423 -0.00547 -0.02979 3.11369 0.00436 -3.13842 -3.13801 0.00239 -3.13820 0.00457 0.00156 -3.13885 -3.14115 0.00064 0.00127 -3.14013 -0.00010 3.14155 3.14109 -0.00045 3.14146 -0.00019 -0.00033 3.14121 -3.03370 -0.95399 1.15398 1.09962 -3.10386 -0.99588 -1.03317 1.04654 -3.12868 -3.05578 -0.96719 1.14797 1.09916 -3.09544 -0.98027 -1.04876 1.03983 -3.12819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000017 0.008001 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.266210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 18 3 4 5 6 20 21 14 31 8 9 12 10 24 25 11 13 11 15 16 14 26 17 27 17 18 28 19 29 30 19 32 22 33 34 23 35 36 37 38 39 40 41 42 1.8287 1.7304 1.7377 1.5863 1.7392 1.4929 1.4958 1.4193 1.0225 1.5246 1.4283 1.4015 1.5246 1.1074 1.1074 1.4726 1.4118 1.4301 1.405 1.4128 1.4236 1.096 1.4097 1.0956 1.4241 1.4122 1.0941 1.4146 1.0953 1.0968 1.4107 1.0938 1.5312 1.1068 1.1029 1.5306 1.106 1.1023 1.1066 1.1037 1.1034 1.1061 1.1035 1.1041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 3 4 4 5 2 2 2 2 14 8 8 9 7 7 7 10 10 24 7 7 11 8 8 11 9 9 10 7 7 14 9 9 17 6 6 12 10 10 18 11 11 19 13 13 14 1 1 15 16 16 18 3 3 3 22 22 33 4 4 4 23 23 35 20 20 20 37 37 38 21 21 21 40 40 41 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 6 5 6 6 20 21 14 31 31 9 12 12 10 24 25 24 25 25 11 13 13 11 15 15 10 16 16 14 26 26 17 27 27 12 17 17 18 28 28 19 29 29 14 30 30 15 19 19 18 32 32 22 33 34 33 34 34 23 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 109.5658 109.185 106.0417 115.5733 94.3183 120.9609 121.6568 117.1226 126.7291 114.7733 118.0985 109.9633 128.6524 121.3823 102.8436 111.7559 111.9388 111.9304 111.9708 106.5303 108.6957 119.7415 131.5609 110.0132 129.0075 120.9792 108.4838 131.2847 120.2315 118.689 120.7652 120.5331 119.3499 121.0603 119.5897 121.2414 118.625 120.1335 117.5384 121.8851 120.5765 119.3237 121.2218 119.4545 120.7024 119.8711 119.4265 118.6294 118.6124 122.7582 119.1689 120.8267 120.0043 112.041 109.4097 102.7497 111.7266 111.627 108.8872 112.1259 108.69 102.7909 111.2224 112.05 109.6055 109.5805 110.4999 111.2908 108.2123 108.5437 108.637 109.5553 110.99 111.0653 108.383 107.9488 108.8083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 31 31 9 9 9 12 12 12 8 8 12 12 8 8 9 9 7 7 24 24 25 25 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 9 9 10 10 7 7 26 26 9 9 27 27 6 6 12 12 10 10 28 28 11 11 29 29 1 1 15 15 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 3 3 4 4 4 6 6 6 6 6 6 20 20 20 21 21 21 14 14 14 14 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 20 20 20 21 21 21 14 31 14 31 14 31 22 33 34 23 35 36 12 17 12 17 10 24 25 10 24 25 11 13 11 13 14 26 14 26 11 15 11 15 11 15 10 16 10 16 17 27 17 27 9 16 9 16 18 28 18 28 19 29 19 29 6 17 6 17 14 30 14 30 13 30 13 30 1 19 1 19 18 32 18 32 16 32 16 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 61.9385 -170.5645 -38.7425 100.9033 -22.9256 -150.3767 -66.1839 121.2596 -177.9712 9.4724 58.6534 -113.9031 -84.6464 39.8311 155.4011 -75.157 48.2142 164.3204 -1.1938 178.724 171.1434 -8.9388 -0.2028 120.0244 -120.5691 -179.6793 -59.452 59.9544 0.1775 -179.3897 179.6985 0.1314 179.6341 0.9238 0.2105 -178.4998 0.1572 -179.9428 -119.9496 59.9503 120.5015 -59.5985 -0.0733 179.9561 179.4244 -0.5462 -0.362 179.6826 -179.814 0.2306 -0.0595 179.9149 -179.9688 0.0056 -179.9198 0.0283 -0.0295 179.9186 179.9802 0.0045 0.0126 -179.9631 179.5962 -0.3204 -1.6904 178.393 0.2525 -179.8147 -179.7914 0.1414 -179.8271 0.2398 0.0916 -179.8415 -179.9768 0.0371 0.0744 -179.9118 -0.0057 179.9983 179.9704 -0.0256 179.9941 -0.0099 -0.0198 179.9762 -173.7339 -54.5812 66.2072 63.0861 -177.7612 -56.9727 -59.1113 60.0414 -179.1702 -174.9462 -55.2937 65.8927 63.1176 -177.2299 -56.0435 -59.9513 59.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6135609999998 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5.427680 4.796346 3.919183 3.439010 7.131202 5.492500 7.611777 3.459080 2.187095 6.894247 2.174762 1.093789 10.216858 12.861449 11.577970 13.650383 5.984948 5.987928 7.944314 5.168411 4.351508 2.513792 7.581247 9.467007 0.000000 10.377016 2.926461 2.133502 3.575516 4.334537 2.628601 4.420956 5.528526 4.968473 6.507021 6.226470 3.431168 4.675802 2.971129 7.793998 7.333269 3.727515 8.675369 8.500518 1.106772 4.932553 2.196431 5.202871 6.140784 5.345465 3.517723 5.479237 8.250231 7.458417 3.987458 3.087346 9.401589 0.000000 10.597549 3.633311 2.042512 4.480188 4.687309 4.014128 5.059152 5.758637 5.894895 6.883568 6.943696 4.177452 5.968299 4.269098 8.016835 8.132080 5.225467 9.042290 9.117101 1.102906 5.534033 2.192242 5.319390 6.311066 5.248310 3.873005 6.848521 8.260349 8.447873 5.670754 4.659366 10.071501 1.797671 0.000000 13.533129 2.883120 4.158284 2.126185 2.731816 4.054116 7.185320 8.204594 8.005783 9.483368 9.368670 5.823039 7.647099 5.314233 10.783995 10.595590 6.368902 11.840982 11.782240 5.213972 1.105960 5.245539 2.188926 8.059892 8.395548 5.361797 8.489915 11.074717 10.739125 6.352575 4.040611 12.742600 5.501699 6.094372 0.000000 14.498402 3.627652 4.663595 2.045087 4.152367 4.453872 8.040976 9.226261 8.677691 10.415136 10.118330 6.666774 8.080688 5.860052 11.774945 11.259170 6.696147 12.742046 12.535630 5.270445 1.102282 4.840506 2.196475 9.260060 9.387984 6.384338 8.800041 12.167193 11.262755 6.419591 4.103376 13.442562 5.501474 6.273810 1.804516 0.000000 12.615150 4.542675 3.454401 4.409058 5.945235 4.769077 6.933790 7.921028 7.457340 8.902362 8.652630 5.945333 7.081408 5.451904 10.114495 9.683173 6.096683 10.983265 10.813852 2.169062 5.381332 1.106560 5.137621 8.529640 7.558293 5.851426 7.751224 10.502829 9.749983 6.089359 4.911526 11.668080 2.553025 2.523902 6.287771 5.730000 0.000000 13.056688 3.923109 2.732386 3.801069 5.037147 4.795616 7.137878 8.004492 7.941665 9.207528 9.163733 5.979300 7.728036 5.682344 10.413814 10.349453 6.656111 11.447755 11.443406 2.178676 4.393993 1.103732 3.755411 8.407728 7.605636 5.575677 8.553587 10.665299 10.544569 6.770282 5.082729 12.385709 3.109220 2.542343 5.260137 4.928053 1.790568 0.000000 12.883644 3.326371 2.834537 2.730552 4.759480 3.746191 6.717222 7.856522 7.291470 8.940558 8.641303 5.506707 6.788993 4.806875 10.252810 9.738909 5.571833 11.166479 10.962477 2.188417 3.662369 1.103416 3.639921 8.302609 7.685635 5.363077 7.507436 10.668539 9.772276 5.450249 3.725885 11.849286 2.538671 3.111928 4.615639 3.947206 1.794053 1.792804 0.000000 15.267509 4.380962 4.807091 3.457731 4.415133 5.846167 8.932924 9.832828 9.871383 11.212498 11.217487 7.541630 9.579434 7.151439 12.475315 12.498943 8.284268 13.616929 13.652799 5.647050 2.167852 5.143047 1.106121 9.749366 9.772454 6.916378 10.454777 12.661751 12.692639 8.265631 5.884586 14.646920 6.308619 6.369280 2.544197 2.534035 6.118885 4.679654 4.645069 0.000000 14.594398 3.764811 3.783866 2.748126 4.395767 5.069794 8.238942 9.220928 9.093273 10.538031 10.457917 6.862084 8.736097 6.374064 11.827717 11.698915 7.435949 12.914325 12.881678 4.241896 2.184171 3.467797 1.103545 9.334284 9.076968 6.347618 9.576440 12.080113 11.846561 7.379702 5.093580 13.850552 4.935303 4.996187 3.107689 2.552924 4.378146 3.027174 2.970328 1.791989 0.000000 13.678442 3.096629 3.204590 2.831859 3.122817 4.755898 7.448443 8.243062 8.493318 9.660991 9.774470 6.088131 8.371061 5.912780 10.884894 11.100227 7.174927 12.068124 12.189584 4.230908 2.185547 4.066897 1.104110 8.186067 8.095729 5.363953 9.324278 11.023342 11.385967 7.348483 5.067899 13.211205 4.987587 4.831972 2.521194 3.113177 5.135736 3.599397 3.856137 1.787534 1.795139 0.000000 0.6696096 0.0722908 0.0710612 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 84793 LenC2= 13427 LenP2D= 40894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.92D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1738.92101953617 -1738.86980194316 0.051217593015 -1739.27197421197 -0.402172268816 -1738.11860405617 1.153370155808 -1739.44915093123 -1.330546875060 -1739.52899212166 -0.079841190439 -1739.53709806205 -0.008105940384 -1739.53792392066 -0.000825858609 -1739.53801166563 -0.000087744972 -1739.53801918393 -0.000007518304 -1739.53798882541 0.000030358523 -1739.53799576341 -0.000006937997 -1739.53799288869 0.000002874717 -1739.53799647867 -0.000003589978 -1739.53799657052 -0.000000091852 -1739.53799657265 -0.000000002125 -1739.53799657284 -0.000000000189 -1739.53799657285 -0.000000000011 -1739.53799657 18 1.734047360073e+03 -8.365287522927e+03 2.755114779336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93798764e+00 -5.09941414e-01 -1.37357817e+00 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 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041816200 0.009381659 0.016719856 -0.009938895 -0.029472125 -0.099627306 -0.001455334 0.031598408 0.001576114 0.014773797 -0.013169127 -0.013049161 -0.027224495 0.004952376 0.124509561 0.000652684 -0.006156144 -0.003074824 -0.012362763 -0.002040276 -0.003072611 0.002502603 0.002984843 0.005289935 -0.006004226 0.009010799 0.014030367 0.008464162 -0.003949738 -0.006611714 0.013689431 0.006817039 0.009937378 0.008809802 0.001791938 0.002200246 0.000579703 -0.006751089 -0.009233132 0.007070783 0.001187320 -0.002378627 -0.003003903 0.000854210 0.001500571 -0.008278981 -0.004434266 -0.006447411 -0.001670972 -0.000738403 -0.000673258 0.020340500 -0.001003506 -0.002555245 0.000445908 -0.007201749 -0.011277048 -0.001556470 0.023131083 -0.011886036 0.018683312 -0.016073698 -0.002589591 0.010167891 -0.004979075 -0.005611915 0.001934697 0.008192218 0.010618605 -0.000123592 0.000179361 -0.000049556 -0.000046316 0.000135761 0.000118993 0.002316088 -0.000278969 -0.001176567 -0.001773091 -0.002533917 -0.003761742 -0.001186647 0.002279825 0.003602836 -0.000508406 -0.002942877 -0.004567185 0.005225277 -0.002650843 -0.005231882 0.000737007 0.006590565 0.009860303 -0.003542433 -0.000383443 -0.000434083 -0.000457513 -0.001163898 -0.000658341 0.001448416 -0.005601017 -0.007104019 0.001746277 0.000470484 0.001121626 0.000362730 -0.000133749 0.008063988 -0.001236436 0.003716386 -0.006361650 0.000679745 0.003654861 0.002155165 -0.002285404 -0.000843996 -0.000114627 0.004600103 -0.003895529 0.002142780 0.001925733 0.000463015 -0.004877030 -0.002684567 -0.000994718 -0.001023762 0.124509561 0.016700734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.57540936085 -1739.57541936002 -0.000009999174 -1739.57541890273 0.000000457290 -1739.57541945391 -0.000000551176 -1739.57541945822 -0.000000004307 -1739.57541946465 -0.000000006431 -1739.57541946524 -0.000000000590 -1739.57541946520 0.000000000038 -1739.57541947 8 1.732522865746e+03 -8.288714032281e+03 2.717724593379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698018 -76.516252 -18.799703 -18.794591 -18.747990 -14.040158 -9.966787 -9.964304 -9.964220 -9.963075 -9.923081 -9.921204 -9.919028 -9.918509 -9.918217 -9.916523 -9.916248 -9.915847 -9.915823 -9.913568 -9.910320 -9.897662 -9.897050 -9.177051 -7.002734 -6.989113 -6.988806 -6.485295 -4.702157 -4.701140 -4.700966 -0.973130 -0.934552 -0.884705 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl P O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.070267 1.385308 -0.483616 -0.545612 -0.585641 -0.915747 0.315467 -0.695048 0.185321 0.280105 0.204689 -0.588767 -0.380614 0.595668 -0.404349 -0.389660 -0.461481 -0.100976 -0.225137 -0.246231 -0.256171 -0.654369 -0.652050 0.254917 0.249602 0.285576 0.239470 0.267140 0.242539 0.226258 0.361627 0.253206 0.229039 0.230332 0.242273 0.225228 0.212976 0.229166 0.241565 0.217978 0.224456 0.255831 0.00000 1.69359836e+00 -2.68099430e-01 -1.64238609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3047 -0.6814 -4.1745 6.0350 -148.5735 -143.7483 -149.7486 1.4615 -5.5685 5.5712 -1.2167 3.6085 -2.3918 1.4615 -5.5685 5.5712 383.0614 16.1913 -23.3820 30.6103 -54.5101 -48.8174 -8.8523 3.3799 -19.3948 -31.7929 -16727.5975 -1152.4790 -1187.4678 257.0606 552.6251 114.7186 -62.3492 40.4502 -49.9802 -2934.8069 -2981.5874 -342.3167 1.6787 15.2855 70.2349 0 -1739.5754195 8.345E-9 3.172E-5 -0.9045822,2.6828594,-1.7782772,1.0865928,-4.1400675,4.142041 C01 [X(C17H19Cl1N1O3P1)] 1.6935984 -0.2680994 -1.6423861 @ 0.000018874 -0.000003212 0.000000348 -0.000035605 -0.000122823 0.000194274 0.000082335 0.000068791 0.000023626 -0.000023419 0.000013056 0.000004930 -0.000020239 0.000006317 -0.000174053 0.000034073 0.000002534 0.000015123 -0.000005796 0.000000887 0.000004379 0.000000458 -0.000001322 -0.000003945 -0.000007807 0.000001734 0.000000338 -0.000000527 0.000004517 0.000014803 0.000010796 0.000007096 0.000006964 0.000005759 0.000006961 -0.000001317 -0.000017621 0.000002054 -0.000004907 -0.000012022 -0.000035095 0.000016133 0.000037513 -0.000019583 -0.000011688 -0.000006621 -0.000002899 -0.000006090 0.000017762 0.000007382 0.000007669 -0.000080916 0.000024065 0.000022287 0.000026640 -0.000005257 -0.000003861 -0.000036143 0.000028076 -0.000076738 0.000052071 -0.000007987 0.000002245 -0.000008645 0.000002846 0.000020279 0.000001048 -0.000002791 -0.000020516 0.000001334 0.000000303 -0.000000199 0.000002199 0.000003821 0.000005254 0.000000857 -0.000000026 -0.000001748 0.000002698 -0.000001195 -0.000006524 -0.000005154 0.000005636 0.000008477 -0.000004542 0.000000201 -0.000003834 -0.000000150 -0.000003843 -0.000009078 -0.000010673 0.000022810 -0.000023926 -0.000005265 -0.000000684 -0.000002466 0.000000455 0.000001804 0.000002562 0.000003860 -0.000000560 0.000003748 0.000001501 -0.000004933 -0.000003905 -0.000006133 -0.000005353 0.000000493 -0.000010093 -0.000001216 -0.000005642 0.000004781 0.000005736 -0.000002319 0.000002204 -0.000000444 0.000004537 -0.000003293 -0.000005958 0.000008255 -0.000001513 0.000002651 -0.000000762 -0.000005044 0.000005902 -0.000003208 332.6135609999998 AuxInfo=1/0/N:22,23,20,21,19,17,16,13,8,15,12,10,7,18,14,11,9,1,6,5,3,4,2/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,23.4/rA:42ClP4OOO1NC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s8;s9s10;s7;s9;s6s12;s10;s11;s13s14;s1s15;s16s18;s3;s4;s20;s21;s8;s8;s12;s13;s15;s16;s17;s6;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000265052 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19ClNO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.6135609999998 0 1 AuxInfo=1/0/N:22,23,20,21,19,17,16,13,8,15,12,10,7,18,14,11,9,1,6,5,3,4,2/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,23.4/rA:42ClP4OOO1NC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s8;s9s10;s7;s9;s6s12;s10;s11;s13s14;s1s15;s16s18;s3;s4;s20;s21;s8;s8;s12;s13;s15;s16;s17;s6;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4705.inp" -scrdir="/scratch/" chk=000265052-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265052 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 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000080 0.103183 0.026754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.386570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.8911410380 284 652 284 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6135609999998 AuxInfo=1/0/N:22,23,20,21,19,17,16,13,8,15,12,10,7,18,14,11,9,1,6,5,3,4,2/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,23.4/rA:42ClP4OOO1NC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s8;s9s10;s7;s9;s6s12;s10;s11;s13s14;s1s15;s16s18;s3;s4;s20;s21;s8;s8;s12;s13;s15;s16;s17;s6;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.037049 0.000000 10.888135 1.730375 0.000000 12.573175 1.737705 2.833330 0.000000 11.021516 1.586323 2.704569 2.813514 0.000000 10.162368 1.739188 2.771681 2.549414 2.894798 0.000000 6.469614 4.604070 4.721694 6.103758 4.844171 3.740463 0.000000 5.439871 5.675429 5.575933 7.304261 5.637438 5.109937 1.524646 0.000000 6.071941 5.492571 5.726172 6.775994 5.923969 4.247586 1.428287 2.418990 0.000000 4.093819 6.946305 6.893844 8.483899 7.015655 6.110893 2.383804 1.524640 2.355615 0.000000 4.622762 6.847740 6.955983 8.207968 7.142849 5.698424 2.357309 2.421161 1.472590 1.430072 0.000000 7.856794 3.202744 3.463165 4.725203 3.548304 2.477297 1.401494 2.637797 2.467585 3.763398 3.692250 0.000000 7.217036 5.288561 5.726938 6.269903 5.970500 3.743747 2.456388 3.753344 1.411795 3.743693 2.630620 2.858635 0.000000 8.771642 2.826948 3.454424 3.953252 3.622450 1.419309 2.430319 3.895603 2.828837 4.753836 4.279891 1.423612 2.462827 0.000000 2.795177 8.272480 8.138834 9.847309 8.246545 7.505659 3.768071 2.644828 3.692058 1.404993 2.467293 5.122777 5.030837 6.157083 0.000000 4.114004 8.120113 8.257440 9.381451 8.475945 6.838407 3.744966 3.759326 2.628711 2.464916 1.412840 5.030234 3.341411 5.429007 2.864663 0.000000 8.484870 4.106059 4.725877 4.916003 4.963827 2.445248 2.811348 4.320897 2.435462 4.738349 3.862175 2.467867 1.409720 1.424120 6.111030 4.728977 0.000000 1.828703 9.326840 9.251768 10.817543 9.401829 8.373431 4.727636 3.878659 4.245713 2.408904 2.794111 6.127362 5.396423 6.972146 1.412154 2.436488 6.656177 0.000000 2.793732 9.286755 9.328991 10.637403 9.527332 8.113442 4.746937 4.334448 3.865858 2.825682 2.440279 6.116843 4.734081 6.694591 2.477910 1.414634 6.103152 1.410683 0.000000 10.960808 2.816816 1.492887 3.452873 4.102202 3.172104 5.015974 5.952551 5.776969 7.083700 6.988062 3.938435 5.634213 3.711525 8.322999 8.172340 4.680329 9.313960 9.273073 0.000000 13.742377 2.761676 3.774448 1.495764 3.154050 3.911439 7.300424 8.391857 8.072255 9.653973 9.477555 5.905969 7.631109 5.279688 10.985479 10.687835 6.292903 12.019822 11.912425 4.597296 0.000000 12.438197 3.556459 2.507802 3.451364 4.907578 4.056790 6.479298 7.474954 7.142243 8.579396 8.399406 5.353144 6.815269 4.894908 9.828610 9.525287 5.735322 10.781131 10.670782 1.531229 4.377882 0.000000 14.316862 3.388809 3.750140 2.510897 3.668982 4.851474 7.954275 8.893357 8.872393 10.250564 10.225422 6.560548 8.577401 6.150391 11.529568 11.499296 7.289061 12.649966 12.661753 4.558464 1.530593 4.122159 0.000000 5.714445 5.773562 5.835197 7.443516 5.428586 5.405911 2.191481 1.107428 3.179889 2.193653 3.183197 3.001717 4.439983 4.315379 3.015125 4.450538 4.887905 4.309344 4.907695 6.456997 8.383862 7.966802 8.885606 0.000000 5.713371 5.766212 5.337214 7.429316 5.778934 5.411708 2.193740 1.107397 3.185218 2.194132 3.187175 3.007400 4.450455 4.323189 3.013767 4.454801 4.898137 4.309689 4.910386 5.633555 8.501248 7.161232 8.820565 1.774988 0.000000 8.351768 2.794077 2.904448 4.489938 2.834047 2.730063 2.176446 2.925076 3.462890 4.306982 4.531767 1.096024 3.954440 2.193931 5.561419 5.920579 3.463780 6.715764 6.891750 3.710782 5.499086 5.133348 5.974455 3.031923 3.048844 0.000000 7.274830 6.246005 6.712383 7.073101 6.981819 4.614980 3.458208 4.607103 2.188530 4.288062 2.958525 3.954187 1.095622 3.451263 5.423973 3.188651 2.170950 5.511441 4.595794 6.500417 8.447765 7.584425 9.458361 5.312134 5.324445 5.049948 0.000000 2.921177 8.607905 8.378753 10.254774 8.440967 8.039921 4.331039 2.953633 4.544304 2.189722 3.469467 5.582139 5.932062 6.761330 1.094064 3.958545 6.900011 2.182427 3.463143 8.655382 11.312528 10.178330 11.750061 3.075839 3.072381 5.826127 6.420273 0.000000 4.967383 8.338130 8.571476 9.442651 8.823377 6.900455 4.287702 4.611516 2.957109 3.465866 2.190936 5.422694 3.189921 5.543001 3.959941 1.095332 4.592332 3.427885 2.173664 8.388816 10.787607 9.646501 11.687457 5.321027 5.326466 6.411557 2.684949 5.053744 0.000000 9.390627 4.397390 5.149153 4.817496 5.408558 2.658883 3.908123 5.416719 3.430982 5.773375 4.787649 3.457024 2.174991 2.183131 7.122936 5.478179 1.096842 7.567783 6.885321 4.981657 6.194035 5.788177 7.297364 5.968256 5.979555 4.365104 2.497007 7.950840 5.152849 0.000000 10.830595 2.358109 3.497176 2.444164 3.555073 1.022517 4.530360 5.971178 4.796801 6.847598 6.268805 3.380884 4.015539 2.104053 8.251915 7.285898 2.611755 9.017051 8.623192 3.702255 3.810484 4.274021 4.937928 6.289222 6.335188 3.736432 4.707629 8.859591 7.201820 2.385992 0.000000 2.908820 10.271103 10.335538 11.564413 10.551990 9.023671 5.783235 5.427681 4.796347 3.919184 3.439010 7.131203 5.492500 7.611778 3.459080 2.187095 6.894247 2.174763 1.093790 10.216859 12.861449 11.577970 13.650383 5.984949 5.987929 7.944315 5.168412 4.351508 2.513792 7.581248 9.467008 0.000000 10.377016 2.926461 2.133503 3.575516 4.334536 2.628600 4.420956 5.528525 4.968473 6.507021 6.226469 3.431168 4.675802 2.971129 7.793998 7.333270 3.727515 8.675369 8.500519 1.106773 4.932553 2.196430 5.202871 6.140784 5.345465 3.517723 5.479237 8.250232 7.458417 3.987457 3.087345 9.401590 0.000000 10.597549 3.633310 2.042512 4.480187 4.687309 4.014127 5.059152 5.758637 5.894895 6.883568 6.943696 4.177452 5.968299 4.269098 8.016835 8.132081 5.225467 9.042290 9.117101 1.102905 5.534032 2.192241 5.319390 6.311067 5.248310 3.873005 6.848522 8.260349 8.447873 5.670754 4.659366 10.071502 1.797671 0.000000 13.533129 2.883120 4.158284 2.126185 2.731817 4.054116 7.185320 8.204593 8.005784 9.483368 9.368670 5.823038 7.647099 5.314233 10.783995 10.595590 6.368902 11.840982 11.782240 5.213973 1.105960 5.245539 2.188926 8.059892 8.395548 5.361797 8.489916 11.074718 10.739126 6.352575 4.040611 12.742601 5.501699 6.094371 0.000000 14.498402 3.627651 4.663595 2.045087 4.152367 4.453871 8.040976 9.226261 8.677691 10.415136 10.118330 6.666774 8.080688 5.860052 11.774944 11.259170 6.696147 12.742046 12.535630 5.270445 1.102282 4.840505 2.196475 9.260060 9.387983 6.384337 8.800041 12.167193 11.262755 6.419591 4.103376 13.442562 5.501473 6.273810 1.804516 0.000000 12.615150 4.542675 3.454402 4.409058 5.945235 4.769076 6.933789 7.921028 7.457340 8.902362 8.652630 5.945333 7.081409 5.451904 10.114495 9.683173 6.096684 10.983265 10.813852 2.169062 5.381333 1.106560 5.137621 8.529640 7.558293 5.851426 7.751225 10.502829 9.749983 6.089358 4.911526 11.668081 2.553025 2.523902 6.287771 5.730000 0.000000 13.056688 3.923109 2.732386 3.801069 5.037147 4.795615 7.137878 8.004491 7.941665 9.207528 9.163733 5.979299 7.728036 5.682343 10.413813 10.349453 6.656111 11.447755 11.443406 2.178676 4.393993 1.103732 3.755411 8.407727 7.605636 5.575676 8.553587 10.665299 10.544569 6.770281 5.082729 12.385710 3.109220 2.542342 5.260137 4.928053 1.790568 0.000000 12.883644 3.326371 2.834537 2.730552 4.759480 3.746191 6.717221 7.856522 7.291470 8.940558 8.641302 5.506707 6.788994 4.806875 10.252810 9.738910 5.571833 11.166479 10.962477 2.188418 3.662369 1.103416 3.639921 8.302610 7.685635 5.363077 7.507437 10.668539 9.772277 5.450249 3.725885 11.849287 2.538671 3.111928 4.615639 3.947206 1.794053 1.792804 0.000000 15.267509 4.380962 4.807092 3.457731 4.415133 5.846167 8.932924 9.832828 9.871383 11.212497 11.217487 7.541630 9.579435 7.151439 12.475315 12.498943 8.284268 13.616929 13.652800 5.647050 2.167853 5.143047 1.106121 9.749366 9.772454 6.916377 10.454777 12.661752 12.692639 8.265630 5.884586 14.646920 6.308620 6.369280 2.544197 2.534035 6.118885 4.679654 4.645069 0.000000 14.594398 3.764810 3.783866 2.748126 4.395766 5.069794 8.238942 9.220927 9.093273 10.538031 10.457917 6.862084 8.736097 6.374063 11.827716 11.698915 7.435949 12.914325 12.881678 4.241896 2.184171 3.467797 1.103545 9.334283 9.076968 6.347617 9.576440 12.080113 11.846560 7.379701 5.093580 13.850552 4.935303 4.996186 3.107690 2.552924 4.378145 3.027173 2.970328 1.791990 0.000000 13.678442 3.096629 3.204590 2.831859 3.122817 4.755898 7.448443 8.243062 8.493319 9.660991 9.774470 6.088131 8.371061 5.912780 10.884894 11.100228 7.174928 12.068124 12.189584 4.230908 2.185547 4.066897 1.104110 8.186067 8.095729 5.363953 9.324279 11.023343 11.385968 7.348483 5.067899 13.211205 4.987586 4.831972 2.521194 3.113177 5.135735 3.599396 3.856137 1.787534 1.795138 0.000000 C17H19ClNO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6135609999998 AuxInfo=1/0/N:22,23,20,21,19,17,16,13,8,15,12,10,7,18,14,11,9,1,6,5,3,4,2/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,23.4/rA:42ClP4OOO1NC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s8;s9s10;s7;s9;s6s12;s10;s11;s13s14;s1s15;s16s18;s3;s4;s20;s21;s8;s8;s12;s13;s15;s16;s17;s6;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6696095 0.0722908 0.0710612 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= 17020 NPrTT= 84793 LenC2= 13427 LenP2D= 40894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.92D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1738.96471567892 -1738.66097007153 0.303745607389 -1739.12798571882 -0.467015647285 -1738.24536330388 0.882622414938 -1739.54480478865 -1.299441484772 -1739.55345333527 -0.008648546618 -1739.57425558116 -0.020802245896 -1739.57519204732 -0.000936466159 -1739.57527135884 -0.000079311519 -1739.57527931644 -0.000007957597 -1739.57533846315 -0.000059146714 -1739.57533838195 0.000000081205 -1739.57533909632 -0.000000714376 -1739.57533960470 -0.000000508378 -1739.57533970845 -0.000000103747 -1739.57533971182 -0.000000003371 -1739.57533971222 -0.000000000402 -1739.57533971225 -0.000000000024 -1739.57533971226 -0.000000000016 -1739.57533971 19 1.732523386882e+03 -8.288714912299e+03 2.717725044667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517701. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 8.62D+02 2.30D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.52D+02 1.92D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.77D-01 1.44D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 8.39D-04 2.73D-03. 92 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.22D-07 3.44D-05. 15 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.44D-11 3.65D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 3.88D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 9.32D-15 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.287 14.651 210.550 -11.696 7.355 144.341 650.117 42.437 460.929 -27.635 32.883 241.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4292.200S Mon Mar 5 17:10:19 2018 -100.69802 -76.51623 -18.79968 -18.79459 -18.74798 -14.04016 -9.96678 -9.96429 -9.96422 -9.96307 -9.92308 -9.92120 -9.91903 -9.91851 -9.91821 -9.91652 -9.91624 -9.91584 -9.91582 -9.91356 -9.91032 -9.89767 -9.89704 -9.17705 -7.00274 -6.98912 -6.98881 -6.48528 -4.70214 -4.70112 -4.70095 -0.97313 -0.93455 -0.88470 -0.86040 -0.81849 -0.79320 -0.75823 -0.72609 -0.70351 -0.69476 -0.69138 -0.68562 -0.64790 -0.63665 -0.60698 -0.57998 -0.57276 -0.55507 -0.54480 -0.52670 -0.52129 -0.48390 -0.47174 -0.46928 -0.45939 -0.43617 -0.43138 -0.42185 -0.41680 -0.40745 -0.40458 -0.40034 -0.39514 -0.39231 -0.38280 -0.37848 -0.37294 -0.37092 -0.35826 -0.34973 -0.34457 -0.34316 -0.33991 -0.33821 -0.32961 -0.32777 -0.31001 -0.30733 -0.30595 -0.30148 -0.29374 -0.27612 -0.26584 -0.26442 -0.25639 -0.24701 -0.24215 -0.23590 -0.22803 -0.22780 -0.18348 -0.06478 -0.05294 -0.04961 -0.03767 -0.01147 -0.00618 0.00118 0.02957 0.05061 0.07069 0.07692 0.08178 0.08414 0.08815 0.09525 0.09977 0.10235 0.10588 0.10848 0.12092 0.12405 0.12585 0.13345 0.14000 0.14895 0.15164 0.15660 0.16114 0.16426 0.16969 0.17555 0.17785 0.18373 0.18548 0.19181 0.19789 0.19949 0.20723 0.21489 0.22134 0.22794 0.22985 0.23891 0.24334 0.25712 0.25843 0.26552 0.26996 0.27319 0.27951 0.28232 0.28465 0.29558 0.29628 0.30263 0.30382 0.31453 0.32453 0.32764 0.33309 0.34212 0.34544 0.35193 0.35343 0.35645 0.36523 0.37773 0.38060 0.38145 0.38418 0.39020 0.39856 0.40162 0.40382 0.40977 0.41080 0.42056 0.42613 0.43671 0.44239 0.44691 0.45004 0.47566 0.48915 0.49310 0.51373 0.51508 0.52364 0.52992 0.53373 0.54064 0.55102 0.55573 0.57307 0.58568 0.59606 0.60400 0.61011 0.63316 0.64517 0.65890 0.66582 0.66896 0.68216 0.69836 0.71197 0.72538 0.73994 0.75773 0.76385 0.76935 0.77839 0.79363 0.80200 0.80991 0.82093 0.84669 0.86994 0.87145 0.88276 0.89459 0.91648 0.92834 0.93458 0.94045 0.95617 0.95980 0.96627 0.97067 0.99738 1.00038 1.00799 1.02992 1.03942 1.04892 1.06201 1.07673 1.09273 1.09721 1.11341 1.11512 1.13506 1.14359 1.14830 1.15798 1.16897 1.18558 1.20150 1.20787 1.24469 1.25332 1.29800 1.30673 1.39122 1.40730 1.43128 1.44458 1.49424 1.55227 1.56720 1.75153 4.65493 4.70991 4.81875 5.88045 5.91281 5.91522 6.25606 8.82053 22.25789 22.43395 22.46735 22.48375 22.51752 22.57116 22.58591 22.60378 22.61756 22.61934 22.64145 22.67163 22.70873 22.72823 22.74798 22.78812 22.81714 31.51923 41.44792 41.48463 41.54258 166.61840 217.72386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl P O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.070257 1.385887 -0.483918 -0.545766 -0.585659 -0.915882 0.315470 -0.695082 0.185459 0.280163 0.204649 -0.588677 -0.380658 0.595499 -0.404354 -0.389655 -0.461509 -0.101011 -0.225127 -0.245778 -0.256236 -0.654444 -0.651950 0.254925 0.249618 0.285554 0.239450 0.267133 0.242531 0.226242 0.361613 0.253193 0.228938 0.230275 0.242284 0.225211 0.212981 0.229169 0.241530 0.217966 0.224413 0.255807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl P O O O N C C C C C C C C C C C C C C C C C -0.070257 1.385887 -0.483918 -0.545766 -0.585659 -0.554268 0.315470 -0.190538 0.185459 0.280163 0.204649 -0.303123 -0.141208 0.595499 -0.137220 -0.147124 -0.235267 -0.101011 0.028066 0.213436 0.211259 0.029237 0.046236 0.00000 1.72634572e+00 1.28716934e+00 1.00053954e+00 4.14286567e+02 1.46507723e+01 2.10550077e+02 -1.16959554e+01 7.35495928e+00 1.44340945e+02 -11.1616 -2.5347 0.0021 0.0026 0.0027 0.3820 11.1724 20.0923 36.2199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4410 19.4129 36.0534 36.9798 46.7192 57.7625 63.7756 90.3565 108.0079 123.9754 140.2390 156.5285 164.4335 192.4022 208.0079 230.0006 235.6820 239.5975 249.3857 269.2104 294.6646 320.4332 343.1691 367.0293 388.6509 397.0940 418.0065 433.5450 436.0824 475.6948 482.1806 508.3705 515.8557 527.1677 553.4173 591.3282 598.5851 607.5660 663.7105 673.2548 702.0024 728.9221 751.1952 754.6159 802.0991 802.4111 816.9510 830.0246 833.7992 852.5622 857.4761 862.1657 869.0817 883.4597 945.3361 947.4303 950.4564 962.6920 994.7720 1014.4379 1021.1642 1061.4350 1062.7447 1091.0001 1095.1092 1107.1181 1132.8748 1134.0645 1142.2180 1145.9107 1158.8291 1180.7184 1202.4848 1233.2850 1258.8901 1270.3948 1274.1383 1285.6564 1305.2888 1344.4487 1353.0977 1357.6354 1375.1606 1388.9740 1394.8963 1405.7656 1419.4526 1429.9506 1455.1535 1458.8712 1459.8980 1464.2462 1465.1942 1467.6783 1478.4748 1487.6993 1494.8021 1581.5944 1591.4584 1612.9338 1634.1943 2987.6458 2987.6946 2989.0867 3004.8214 3014.7020 3032.7235 3076.0854 3080.7925 3083.8780 3087.5393 3108.2815 3110.2877 3121.0287 3132.7018 3137.8382 3146.2645 3157.5978 3170.2743 3552.8616 5.0404 4.0970 3.1633 3.1651 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