Gaussian 09 GINC-KIMIK2064 CBGUSER 000256871 EM64L-G09RevD.01 23-Feb-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 378.57509999999974 0 1 AuxInfo=1/0/N:21,22,15,16,23,24,13,14,10,17,18,11,8,9,19,12,25,7,20,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:46ClClClO1NNC3CCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;;s6s10;;s7;s7;s12s13;s12s14;s1s8;s2s9;s10;s4s6s12;s19;s19;s21;s22;s3s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31028.inp" -scrdir="/scratch/" chk=000256871.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 000256871 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 35 35 35 16 14 14 12 12 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 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 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 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 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 R45 R46 R47 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 17 18 25 20 7 8 9 11 20 42 13 14 17 26 27 18 28 29 11 19 30 31 32 33 15 16 20 15 34 16 35 36 37 38 39 40 41 21 22 23 43 24 44 25 45 25 46 1.7913 1.7909 1.7266 1.2235 1.3963 1.4803 1.48 1.4787 1.4009 1.0135 1.4214 1.4214 1.5298 1.1183 1.118 1.5301 1.118 1.1182 1.5415 1.5016 1.1099 1.1114 1.1121 1.1191 1.4071 1.4019 1.4865 1.3873 1.086 1.3892 1.0855 1.0953 1.092 1.1064 1.1085 1.1063 1.1085 1.4052 1.4045 1.3963 1.0894 1.397 1.0898 1.397 1.0899 1.3963 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 7 7 8 11 11 20 5 5 13 5 5 5 17 17 26 5 5 5 18 18 28 11 11 11 19 19 30 6 6 6 10 10 32 15 15 16 7 7 15 7 7 16 12 12 13 12 12 14 1 1 1 8 8 38 2 2 2 9 9 40 10 10 21 4 4 6 19 19 23 19 19 24 21 21 25 22 22 25 3 3 23 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 9 20 42 42 13 14 14 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 10 32 33 32 33 33 16 20 20 15 34 34 16 35 35 13 36 36 14 37 37 8 38 39 38 39 39 9 40 41 40 41 41 21 22 22 6 12 12 23 43 43 24 44 44 25 45 45 25 46 46 23 24 24 121.7256 121.7992 116.4725 120.7122 116.3133 121.8624 120.6228 120.6565 118.7207 111.8819 109.7857 109.5171 109.4814 110.6002 105.3694 111.9993 109.7353 109.4474 109.5022 110.6095 105.3315 112.0373 109.1012 109.2763 110.4519 110.9546 104.7514 111.9957 108.5804 108.8851 110.5295 109.3037 107.4248 119.0467 117.7095 123.2076 120.0868 120.7759 119.1307 120.1563 120.6924 119.1508 121.0017 118.8881 120.1098 120.9687 120.0713 118.9561 109.9737 107.2611 107.3516 111.402 112.221 108.4245 110.0107 107.2354 107.3383 111.4053 112.2113 108.4311 120.2167 120.1499 119.6306 120.1227 123.6863 116.1163 120.4616 119.967 119.5713 120.4786 119.9052 119.6147 118.7392 120.7011 120.5596 118.7239 120.7017 120.5739 119.0196 119.0145 121.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 20 20 20 42 42 42 11 11 42 42 5 5 14 14 5 5 13 13 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 19 19 19 30 30 30 31 31 31 11 11 30 30 31 31 16 16 20 20 15 15 20 20 15 15 16 16 7 7 34 34 7 7 35 35 10 10 22 22 10 10 21 21 19 19 43 43 19 19 44 44 21 21 45 45 22 22 46 46 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 20 20 20 20 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 14 13 14 17 26 27 17 26 27 18 28 29 18 28 29 10 32 33 10 32 33 4 12 4 12 15 34 15 34 16 35 16 35 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 6 32 33 6 32 33 6 32 33 21 22 21 22 21 22 13 36 13 36 14 37 14 37 4 6 4 6 12 36 12 36 12 37 12 37 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 3 24 3 24 3 23 3 23 0.0962 -179.8713 179.4778 -0.4897 -83.4113 38.3528 153.589 97.1759 -141.0601 -25.8239 -83.1846 38.6497 153.773 96.2278 -141.9379 -26.8146 -97.9456 139.7237 23.0513 70.2187 -52.1119 -168.7843 -8.4643 174.5635 -175.9625 7.0654 179.7448 -1.2033 -0.2872 178.7648 -179.2928 0.4255 0.7391 -179.5426 -78.3916 162.8218 41.0316 159.6696 40.883 -80.9072 43.992 -74.7947 163.4151 -79.4334 161.7859 39.9917 158.5988 39.8181 -81.9761 42.9495 -75.8312 162.3746 -62.7839 58.4288 176.4615 174.5934 -64.1938 53.8388 60.6033 -178.1839 -60.1513 -79.033 100.354 42.8196 -137.7934 158.5295 -22.0835 1.6236 -178.1585 179.5041 -0.278 -1.1628 178.1147 -178.92 0.3575 -33.0302 143.8223 144.7551 -38.3924 -0.8997 178.8797 -179.9672 -0.1878 -0.0097 -179.2951 -179.7323 0.9823 179.3588 -0.7553 -0.0314 179.8545 -179.445 1.0066 -0.0544 -179.6028 0.0021 179.9028 -179.8843 0.0164 0.1663 -179.5697 179.716 -0.02 -179.9065 0.1154 0.1926 -179.7854 179.8227 -0.1992 -0.4409 179.5371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 20910 NPrTT= 102963 LenC2= 15980 LenP2D= 47683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.86D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00215 0.00308 0.00355 0.00391 0.00784 0.00883 0.00951 0.01059 0.01092 0.01527 0.01692 0.01716 0.01860 0.01968 0.01982 0.02040 0.02054 0.02070 0.02091 0.02110 0.02131 0.02133 0.02134 0.02141 0.02149 0.02151 0.02183 0.02270 0.02922 0.04067 0.04187 0.04500 0.04735 0.04929 0.05074 0.05357 0.05421 0.05442 0.05483 0.05553 0.05720 0.05953 0.09187 0.09378 0.09638 0.09741 0.12520 0.12764 0.13137 0.13486 0.14850 0.15776 0.15957 0.15988 0.16001 0.16003 0.16006 0.16017 0.16021 0.16033 0.16106 0.16145 0.16191 0.19567 0.21297 0.21900 0.21987 0.22003 0.22012 0.22060 0.22606 0.22871 0.23162 0.23246 0.23700 0.24105 0.24592 0.24846 0.24988 0.25009 0.25149 0.26295 0.26458 0.26850 0.27954 0.28573 0.29522 0.30580 0.31100 0.31721 0.31757 0.31905 0.32006 0.32187 0.32393 0.32461 0.32563 0.32685 0.32781 0.32924 0.32990 0.33059 0.34060 0.34209 0.34369 0.34601 0.34766 0.34826 0.34843 0.34871 0.34935 0.35175 0.35500 0.36143 0.39045 0.40573 0.41645 0.41740 0.43130 0.44116 0.44947 0.45466 0.45580 0.45682 0.46100 0.46204 0.46952 0.47075 0.47919 0.50020 0.90924 RFO step: Lambda=-4.91124298D-08. 1 2 0.00086997 0.00000032 0.00000017 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 R45 R46 R47 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 A78 A79 A80 A81 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 D105 D106 D107 D108 D109 D110 D111 3.58005 3.57997 3.45250 2.40984 2.65377 2.78020 2.77916 2.77035 2.62969 1.92714 2.70929 2.70740 2.90195 2.09566 2.08314 2.90210 2.09585 2.08292 2.94800 2.87230 2.09213 2.08796 2.09187 2.08546 2.68024 2.68228 2.83454 2.64955 2.06605 2.65591 2.06599 2.06956 2.07429 2.08105 2.07707 2.08108 2.07705 2.68319 2.68330 2.67055 2.07265 2.67290 2.07168 2.66132 2.06722 2.65983 2.06733 2.11474 2.11395 2.05449 2.13302 2.06027 2.08979 2.12227 2.12021 2.04069 1.99956 1.92266 1.89428 1.88456 1.91113 1.84549 1.99854 1.92057 1.89592 1.88423 1.91268 1.84584 1.96628 1.87711 1.88522 1.92649 1.93079 1.87466 1.97141 1.90956 1.86141 1.91374 1.91090 1.89488 2.04942 2.05679 2.17680 2.11451 2.10701 2.06166 2.11505 2.10769 2.06043 2.12485 2.05352 2.10482 2.12152 2.11229 2.04884 1.93059 1.83725 1.83336 1.94539 1.97297 1.93626 1.93228 1.83613 1.83323 1.94683 1.96948 1.93796 2.11070 2.10950 2.06218 2.11833 2.12779 2.03699 2.11957 2.08781 2.07579 2.11813 2.08571 2.07925 2.07042 2.11046 2.10229 2.07113 2.10980 2.10222 2.07954 2.07871 2.12491 -0.01380 3.13330 3.12395 -0.01214 -1.36787 0.76074 2.77365 1.77744 -2.37713 -0.36422 -1.37774 0.74812 2.76123 1.76014 -2.39719 -0.38408 -1.84447 2.30176 0.25546 1.28110 -0.85586 -2.90216 -0.07262 3.08164 3.08526 -0.04366 3.13847 -0.00779 -0.00839 3.12854 -3.12715 0.01927 0.01969 -3.11707 -1.16442 3.08101 0.88590 2.96951 0.93176 -1.26335 0.96810 -1.06965 3.01842 -1.18946 3.05539 0.85959 2.94813 0.90979 -1.28600 0.94567 -1.09267 2.99473 -1.04740 1.08723 -3.11878 3.10895 -1.03962 1.03756 1.09050 -3.05806 -0.98088 -1.46035 1.63722 0.63830 -2.54732 2.71076 -0.47486 0.02476 -3.11654 -3.13628 0.00560 -0.01327 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0.00003 -0.00002 -0.00009 0.00011 0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00001 -0.00006 0.00005 0.00000 0.00009 -0.00009 -0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00007 -0.00014 0.00007 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00036 -0.00048 -0.00026 -0.00038 0.00001 0.00002 0.00007 -0.00009 -0.00008 -0.00003 0.00035 0.00034 0.00034 0.00045 0.00044 0.00044 -0.00106 -0.00107 -0.00107 -0.00092 -0.00093 -0.00093 0.00026 0.00024 0.00011 0.00010 -0.00005 -0.00001 0.00006 0.00010 0.00003 -0.00010 -0.00009 -0.00021 -0.00026 -0.00023 -0.00032 -0.00027 -0.00024 -0.00033 -0.00027 -0.00025 -0.00034 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00003 0.00005 0.00004 -0.00001 0.00001 0.00003 0.00012 0.00008 0.00010 0.00019 -0.00002 0.00000 0.00009 0.00038 0.00036 0.00033 0.00030 0.00038 0.00035 -0.00005 -0.00011 0.00004 -0.00001 0.00003 0.00019 -0.00007 0.00010 0.00100 0.00101 0.00109 0.00111 0.00001 0.00006 -0.00003 0.00002 0.00004 -0.00012 0.00017 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00005 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00004 -0.00008 -0.00006 -0.00018 -0.00001 0.00000 -0.00002 0.00003 0.00010 0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00009 0.00006 -0.00001 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00005 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00008 0.00003 0.00002 0.00003 -0.00007 0.00010 -0.00003 -0.00003 -0.00010 0.00013 -0.00010 0.00013 -0.00003 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00008 -0.00008 -0.00007 0.00016 -0.00005 -0.00006 -0.00001 0.00003 -0.00017 -0.00004 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0.00094 0.00097 0.00093 0.00001 -0.00003 0.00013 0.00009 -0.00003 0.00005 -0.00016 -0.00008 0.00128 0.00128 0.00141 0.00141 0.00005 0.00010 0.00013 0.00018 -0.00001 -0.00009 0.00008 0.00000 -0.00003 -0.00006 0.00000 -0.00002 0.00004 -0.00004 -0.00001 -0.00008 0.00000 0.00003 0.00003 0.00005 0.00000 -0.00003 0.00008 0.00004 -0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00005 0.00003 3.57997 3.57991 3.45233 2.40983 2.65377 2.78018 2.77919 2.77045 2.62970 1.92713 2.70930 2.70744 2.90192 2.09567 2.08313 2.90208 2.09581 2.08292 2.94790 2.87236 2.09212 2.08796 2.09186 2.08541 2.68030 2.68229 2.83459 2.64952 2.06608 2.65592 2.06599 2.06957 2.07430 2.08106 2.07707 2.08108 2.07705 2.68325 2.68327 2.67050 2.07266 2.67290 2.07169 2.66140 2.06725 2.65985 2.06736 2.11467 2.11405 2.05446 2.13299 2.06017 2.08992 2.12218 2.12034 2.04066 1.99956 1.92270 1.89429 1.88451 1.91112 1.84549 1.99854 1.92059 1.89591 1.88422 1.91277 1.84576 1.96622 1.87727 1.88517 1.92644 1.93078 1.87469 1.97123 1.90952 1.86136 1.91384 1.91104 1.89491 2.04938 2.05663 2.17700 2.11452 2.10694 2.06171 2.11507 2.10769 2.06041 2.12488 2.05340 2.10491 2.12153 2.11237 2.04875 1.93060 1.83729 1.83336 1.94535 1.97299 1.93622 1.93232 1.83617 1.83324 1.94689 1.96938 1.93793 2.11063 2.10960 2.06215 2.11834 2.12775 2.03702 2.11957 2.08782 2.07577 2.11814 2.08572 2.07923 2.07050 2.11044 2.10223 2.07121 2.10975 2.10219 2.07959 2.07879 2.12478 -0.01443 3.13278 3.12318 -0.01280 -1.36826 0.76033 2.77327 1.77719 -2.37740 -0.36447 -1.37715 0.74870 2.76173 1.76059 -2.39674 -0.38372 -1.84515 2.30110 0.25481 1.28066 -0.85628 -2.90256 -0.07240 3.08187 3.08524 -0.04368 3.13849 -0.00786 -0.00848 3.12837 -3.12719 0.01914 0.01977 -3.11709 -1.16453 3.08086 0.88582 2.96939 0.93160 -1.26345 0.96801 -1.06978 3.01836 -1.18973 3.05500 0.85929 2.94785 0.90939 -1.28632 0.94545 -1.09300 2.99447 -1.04757 1.08696 -3.11887 3.10878 -1.03989 1.03747 1.09024 -3.05843 -0.98107 -1.45949 1.63803 0.63928 -2.54638 2.71173 -0.47393 0.02477 -3.11658 -3.13615 0.00569 -0.01330 3.09217 -3.13410 -0.02863 -0.23622 2.89263 2.88450 -0.26984 -0.01403 3.12731 3.13219 -0.00966 -0.00902 -3.11575 3.12796 0.02123 3.09427 -0.05458 -0.00442 3.12991 -3.09535 0.06110 0.00337 -3.12337 -0.00010 3.13593 -3.13448 0.00155 0.00217 -3.13031 3.12896 -0.00352 3.14128 0.00594 0.00522 -3.13012 3.14089 -0.00695 -0.00978 3.12557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003892 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028135e-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 R45 R46 R47 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 17 18 25 20 7 8 9 11 20 42 13 14 17 26 27 18 28 29 11 19 30 31 32 33 15 16 20 15 34 16 35 36 37 38 39 40 41 21 22 23 43 24 44 25 45 25 46 1.8945 1.8944 1.827 1.2752 1.4043 1.4712 1.4707 1.466 1.3916 1.0198 1.4337 1.4327 1.5356 1.109 1.1024 1.5357 1.1091 1.1022 1.56 1.52 1.1071 1.1049 1.107 1.1036 1.4183 1.4194 1.5 1.4021 1.0933 1.4054 1.0933 1.0952 1.0977 1.1012 1.0991 1.1013 1.0991 1.4199 1.4199 1.4132 1.0968 1.4144 1.0963 1.4083 1.0939 1.4075 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 7 7 8 11 11 20 5 5 13 5 5 5 17 17 26 5 5 5 18 18 28 11 11 11 19 19 30 6 6 6 10 10 32 15 15 16 7 7 15 7 7 16 12 12 13 12 12 14 1 1 1 8 8 38 2 2 2 9 9 40 10 10 21 4 4 6 19 19 23 19 19 24 21 21 25 22 22 25 3 3 23 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 9 20 42 42 13 14 14 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 10 32 33 32 33 33 16 20 20 15 34 34 16 35 35 13 36 36 14 37 37 8 38 39 38 39 39 9 40 41 40 41 41 21 22 22 6 12 12 23 43 43 24 44 44 25 45 45 25 46 46 23 24 24 121.1658 121.1204 117.7134 122.2129 118.0445 119.7362 121.5974 121.4792 116.9227 114.5663 110.1603 108.5343 107.9775 109.4996 105.7387 114.5081 110.0404 108.6281 107.9585 109.5886 105.7589 112.6597 107.5503 108.0151 110.38 110.6263 107.4101 112.9532 109.4096 106.6507 109.6491 109.4862 108.5689 117.4229 117.8454 124.7213 121.1525 120.7228 118.1241 121.1836 120.7616 118.0542 121.7451 117.6578 120.5971 121.5541 121.0253 117.3897 110.6145 105.2664 105.0436 111.4626 113.0428 110.9395 110.7115 105.2027 105.0366 111.545 112.8429 111.0369 120.9341 120.8652 118.1543 121.3714 121.9135 116.711 121.4425 119.6225 118.9338 121.3598 119.5026 119.1321 118.6265 120.9202 120.4526 118.667 120.8826 120.4484 119.1491 119.1014 121.7486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 20 20 20 42 42 42 11 11 42 42 5 5 14 14 5 5 13 13 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 19 19 19 30 30 30 31 31 31 11 11 30 30 31 31 16 16 20 20 15 15 20 20 15 15 16 16 7 7 34 34 7 7 35 35 10 10 22 22 10 10 21 21 19 19 43 43 19 19 44 44 21 21 45 45 22 22 46 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 20 20 20 20 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 13 14 13 14 17 26 27 17 26 27 18 28 29 18 28 29 10 32 33 10 32 33 4 12 4 12 15 34 15 34 16 35 16 35 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 6 32 33 6 32 33 6 32 33 21 22 21 22 21 22 13 36 13 36 14 37 14 37 4 6 4 6 12 36 12 36 12 37 12 37 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 3 24 3 24 3 23 3 -0.7907 179.5246 178.989 -0.6958 -78.3734 43.5874 158.9186 101.8396 -136.1995 -20.8683 -78.9385 42.8641 158.2071 100.8486 -137.3488 -22.0059 -105.6802 131.881 14.6366 73.4018 -49.037 -166.2815 -4.1609 176.5651 176.7722 -2.5018 179.821 -0.4464 -0.4805 179.2521 -179.1727 1.104 1.1284 -178.5948 -66.7165 176.5286 50.7583 170.1405 53.3856 -72.3847 55.4681 -61.2867 172.9429 -68.1512 175.0607 49.2511 168.9152 52.1271 -73.6825 54.1828 -62.6052 171.5852 -60.0113 62.2934 -178.6928 178.1295 -59.5657 59.4481 62.4811 -175.2141 -56.2003 -83.6719 93.8057 36.572 -145.9504 155.3151 -27.2073 1.4185 -178.5648 -179.6958 0.3208 -0.7604 177.1656 -179.5617 -1.6357 -13.608 165.6618 165.1886 -15.5416 -0.8068 179.176 179.4538 -0.5634 -0.516 -178.5144 179.2145 1.2161 177.2908 -3.1241 -0.2535 179.3317 -177.3527 3.5026 0.1933 -178.9513 -0.006 179.6736 -179.5939 0.0857 0.1241 -179.3517 179.2718 -0.204 179.9829 0.3405 0.3018 -179.3406 179.9589 -0.3985 -0.5629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 378.57509999999974 AuxInfo=1/0/N:21,22,15,16,23,24,13,14,10,17,18,11,8,9,19,12,25,7,20,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:46ClClClO1NNC3CCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;;s6s10;;s7;s7;s12s13;s12s14;s1s8;s2s9;s10;s4s6s12;s19;s19;s21;s22;s3s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.951768 0.000000 12.153921 11.547779 0.000000 9.019711 8.951170 8.726280 0.000000 3.323370 3.338157 10.034877 6.433816 0.000000 8.915392 9.142653 6.679355 2.275902 6.483850 0.000000 4.381089 4.397427 9.199694 5.063343 1.396302 5.117840 0.000000 2.724154 3.495110 11.485886 7.147278 1.480309 7.511364 2.512926 0.000000 3.491576 2.724676 9.696300 7.471864 1.479973 7.206092 2.513530 2.516908 0.000000 11.263037 10.835018 6.008611 3.649301 8.596429 2.503992 7.250769 9.712977 9.154861 0.000000 10.366893 10.534943 6.730693 2.783525 7.947340 1.478662 6.572130 8.949045 8.665991 1.541477 0.000000 6.889879 6.925921 7.995957 2.392513 4.220998 2.450581 2.824748 5.156123 5.156085 4.621784 3.830697 0.000000 4.914272 5.377938 9.888403 4.265628 2.447875 4.817138 1.421424 2.898998 3.816620 7.047983 6.189575 2.432128 0.000000 5.362814 4.931156 7.803326 4.774141 2.448291 4.336055 1.421432 3.816653 2.901170 6.277859 5.781207 2.428879 2.445963 0.000000 6.171263 6.549916 9.351353 2.900118 3.710461 3.642386 2.433516 4.286252 4.947034 5.854453 4.927304 1.407098 1.387262 2.800317 0.000000 6.529088 6.197703 7.134568 3.600682 3.713051 2.981205 2.436003 4.948900 4.290292 4.909969 4.406131 1.401946 2.802750 1.389150 2.420936 0.000000 1.791258 4.802509 11.935427 7.592154 2.493917 7.830950 3.285340 1.529807 3.403714 10.200744 9.255251 5.647489 3.422669 4.547798 4.704215 5.567728 0.000000 4.801023 1.790917 9.790345 7.834155 2.495581 7.693963 3.286226 3.396573 1.530064 9.356363 9.090873 5.660919 4.544826 3.427810 5.568076 4.715588 4.622326 0.000000 11.203872 10.712495 4.507069 4.722929 8.601027 3.023290 7.344814 9.855952 8.929903 1.501601 2.523478 5.031772 7.420077 6.173918 6.395571 4.911300 10.348199 9.109092 0.000000 8.288814 8.333814 7.785810 1.223513 5.706110 1.400864 4.309958 6.592463 6.619891 3.413249 2.502938 1.486484 3.766617 3.810247 2.476837 2.541212 7.013318 7.058015 4.145384 0.000000 11.943307 11.779660 3.990056 5.824468 9.569518 3.928020 8.348128 10.839846 9.832323 2.520545 3.259476 6.103312 8.456913 7.157135 7.449522 5.947332 11.204486 10.112479 1.405177 5.220921 0.000000 10.629279 9.705199 3.989964 5.015273 7.896881 3.399711 6.739587 9.235252 8.055574 2.519157 3.449510 4.804711 7.041890 5.454058 6.204661 4.342794 9.865492 8.082633 1.404541 4.279581 2.428745 0.000000 12.135123 11.928992 2.696890 6.948296 9.878841 4.907083 8.770450 11.226154 9.941920 3.805969 4.508933 6.848733 9.081348 7.482862 8.222869 6.431590 11.586033 10.198465 2.431788 6.195910 1.396314 2.807519 0.000000 10.838231 9.874136 2.696203 6.282751 8.260448 4.494394 7.248163 9.677819 8.179314 3.805678 4.650092 5.716391 7.774276 5.866094 7.109391 4.977565 10.290639 8.178232 2.432002 5.423163 2.807883 1.396959 2.442657 0.000000 11.595004 11.020143 1.726636 7.122323 9.256326 5.121575 8.251843 10.668640 9.152421 4.281989 5.058686 6.659688 8.753790 6.883251 8.051683 5.987649 11.141330 9.280745 2.780434 6.259918 2.403580 2.403304 1.397013 1.396269 0.000000 3.687551 3.906195 11.880711 6.703127 2.136067 7.400397 2.698514 1.118343 3.372608 9.550864 8.778271 4.975403 2.607016 4.080468 3.923742 5.017889 2.175348 3.966885 9.853585 6.326087 10.916650 9.296819 11.426765 9.882883 10.931243 0.000000 2.796581 2.759951 12.077672 8.119626 2.132410 8.480853 3.385412 1.118034 2.582679 10.602049 9.923444 6.115839 3.928890 4.552155 5.308149 5.782812 2.189494 3.166695 10.685459 7.567325 11.687079 9.965682 12.006998 10.330168 11.355642 1.778616 0.000000 3.902685 3.684544 8.748391 7.349353 2.134892 6.748420 2.700033 3.375851 1.118025 8.656865 8.193102 4.969208 4.083444 2.609124 5.016813 3.925376 3.980666 2.175603 8.289444 6.369061 9.088420 7.408494 9.096969 7.409768 8.291894 4.234595 3.614801 0.000000 2.762172 2.789777 10.514433 8.428951 2.131390 8.161729 3.385737 2.585475 1.118247 10.187098 9.633186 6.111740 4.552513 3.930294 5.779811 5.310102 3.176608 2.190000 9.943590 7.585666 10.789475 9.088848 10.852774 9.154805 10.064775 3.615756 2.350185 1.778085 0.000000 12.311394 11.905034 6.485750 4.327728 9.668793 3.447745 8.310644 10.750417 10.257041 1.109900 2.174342 5.621322 8.030152 7.374163 6.783198 5.999822 11.214768 10.447915 2.156709 4.312002 2.728702 3.340815 4.083005 4.517770 4.788442 10.545522 11.653467 9.765040 11.288574 0.000000 11.157994 10.319837 6.491889 3.320248 8.295514 2.762372 6.960956 9.387113 8.874944 1.111407 2.177732 4.388087 6.743398 6.031057 5.572179 4.696168 10.017393 8.929858 2.164189 3.243668 3.419045 2.645692 4.577541 4.029987 4.794950 9.145291 10.227922 8.481734 9.945728 1.759344 0.000000 10.659147 11.217898 6.587553 3.682156 8.487732 2.114524 7.145821 9.488942 9.168694 2.194388 1.112120 4.520562 6.793140 6.346511 5.576118 5.023727 9.646331 9.716868 2.780046 3.315687 3.016602 3.888524 4.216777 4.883441 4.993677 9.396899 10.490390 8.607162 10.079397 2.549359 3.106775 0.000000 10.695316 10.895761 7.817390 2.370369 8.282599 2.123678 6.888641 9.148775 9.147329 2.183814 1.119093 4.070610 6.288597 6.283414 4.936587 4.927876 9.443328 9.568921 3.480268 2.599941 4.220873 4.398948 5.535288 5.674069 6.127287 8.851143 10.148417 8.785838 10.107665 2.466203 2.510759 1.798488 0.000000 4.631048 5.441698 10.964851 4.927178 2.701830 5.734249 2.186221 2.549902 4.178707 7.976993 7.050383 3.408227 1.085997 3.438993 2.137916 3.888529 2.933864 4.939968 8.435294 4.614685 9.468571 8.101866 10.128167 8.857616 9.830842 1.987982 3.580375 4.643618 4.718079 8.917896 7.653688 7.638266 7.034921 0.000000 5.438306 4.632499 7.386797 5.698860 2.700766 5.003429 2.184917 4.177957 2.551211 6.737273 6.403293 3.404228 3.438036 1.085483 3.885666 2.139401 4.951336 2.929622 6.404658 4.678501 7.316181 5.509709 7.445835 5.670555 6.677386 4.635775 4.714002 1.995354 3.583817 7.846774 6.513936 6.918701 7.026752 4.351903 0.000000 6.802428 7.381421 10.094687 2.633011 4.600481 3.907605 3.429222 4.926017 5.925409 6.025366 4.981800 2.160726 2.156088 3.895367 1.095308 3.408760 5.213062 6.544209 6.785214 2.651586 7.824358 6.779737 8.730578 7.804112 8.701412 4.391052 5.958745 6.058361 6.696477 6.836774 5.742723 5.625359 4.750551 2.465402 4.980588 0.000000 7.356903 6.799219 6.077814 3.897974 4.588161 2.759822 3.420330 5.914910 4.910919 4.292956 4.045995 2.166097 3.894588 2.142632 3.414480 1.091954 6.541576 5.197316 4.044111 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7.571774 5.635244 6.388493 6.091752 0.000000 5.697109 2.424334 8.602044 7.244139 2.768539 6.829500 3.052712 3.886581 2.208413 8.450539 8.198258 5.022252 4.266297 2.896232 5.083120 4.021494 5.226625 1.099127 8.084152 6.355426 9.060094 6.971955 9.077001 6.971190 8.089431 4.191043 3.916109 2.617014 3.102171 9.554528 8.104610 8.806958 8.701859 4.851126 2.431206 6.074674 4.386786 6.063419 5.546027 1.813799 0.000000 8.557479 8.583227 6.032784 3.233410 6.301154 1.019797 4.990445 7.467225 6.793683 2.942290 2.143585 2.611895 4.977227 3.931205 3.995629 2.585226 7.870338 7.124579 2.942351 2.093862 3.743675 3.043161 4.468746 3.895933 4.510086 7.511800 8.357091 6.275103 7.794218 3.914563 3.327385 2.453485 2.981976 5.993655 4.384996 4.507398 2.025994 8.813386 7.171780 7.656131 6.380846 0.000000 12.688005 12.326976 4.965693 6.217669 10.439928 4.350257 9.168359 11.667316 10.739596 2.766293 3.406329 6.717587 9.160683 7.987051 8.058961 6.702237 12.103825 10.824681 2.181411 5.682380 1.096798 3.433802 2.167914 3.923070 3.417509 11.683208 12.509903 10.114397 11.758160 2.551999 3.774002 2.958725 4.226941 10.149936 8.181939 8.329176 5.860172 13.049521 11.385940 11.150525 9.976751 4.238933 0.000000 10.288216 8.543273 4.967219 4.629863 7.362821 3.243866 6.194574 8.581095 7.641249 2.762770 3.563956 4.276867 6.349113 5.069882 5.519501 4.001077 9.446185 7.329185 2.179741 3.872397 3.432477 1.096288 3.923631 2.170771 3.418955 8.454376 9.266423 7.327318 8.740220 3.720362 2.476939 4.272733 4.324803 7.340137 5.257361 6.028120 3.283672 10.349087 9.002239 7.755600 6.315243 3.084546 4.344548 0.000000 13.075520 12.410397 2.926336 8.031946 10.875939 5.855885 9.785998 12.248930 10.835247 4.743817 5.400779 7.860653 10.132350 8.428174 9.276357 7.389711 12.779522 10.773672 3.463862 7.207716 2.186897 3.921328 1.093925 3.447800 2.177528 12.436079 12.951943 10.081982 11.809132 4.839311 5.580024 4.970492 6.400095 11.200594 8.292106 9.791188 6.351085 13.811217 12.191476 10.851635 9.987882 5.335121 2.506022 5.017470 0.000000 10.762165 8.661462 2.924394 6.878793 7.968434 5.089874 7.076551 9.356283 7.773781 4.743796 5.503766 5.913358 7.685486 5.739246 7.182259 5.069286 10.297852 7.251673 3.463964 5.888764 3.920254 2.187670 3.447927 1.093983 2.176819 9.467576 9.854409 7.281052 8.807332 5.547291 4.800792 5.850944 6.467650 8.736256 5.425896 7.928111 4.095716 11.294610 10.002063 7.316846 6.330811 4.474347 5.016930 2.509729 4.346334 0.000000 0.2244425 0.0634518 0.0546841 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= 290 290 290 290 290 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 102963 LenC2= 15917 LenP2D= 47348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.86D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2299.63703155218 -2299.64592468946 -0.008893137274 -2299.89708614500 -0.251161455541 -2298.11616328670 1.780922858301 -2299.83200888366 -1.715845596962 -2300.04095501629 -0.208946132630 -2300.04784908411 -0.006894067818 -2300.04877931499 -0.000930230881 -2300.04939832277 -0.000619007785 -2300.04943369565 -0.000035372876 -2300.04957405312 -0.000140357470 -2300.04957908402 -0.000005030899 -2300.04957673976 0.000002344260 -2300.04958155762 -0.000004817864 -2300.04958179190 -0.000000234281 -2300.04958179554 -0.000000003643 -2300.04958179578 -0.000000000237 -2300.04958179580 -0.000000000022 -2300.04958179586 -0.000000000052 -2300.04958180 19 2.292554024931e+03 -1.027249988257e+04 3.253583961601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. 4.06806802e-02 4.11612038e-01 -4.43345660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 17 8 7 7 6 6 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 1 1 -0.012153037 0.027840508 -0.022879881 -0.032736805 -0.001016075 0.019604319 0.009863256 0.043361682 -0.012661329 -0.002360936 -0.061020554 0.033594575 -0.015620678 0.009680287 -0.000507181 0.008832470 -0.006400097 0.005231525 -0.009602612 0.006997603 -0.001104939 0.003404703 -0.003563715 0.010410221 0.005610186 -0.002056897 -0.009965768 0.004287473 -0.008259698 0.011441774 -0.005921633 -0.010560912 -0.004340536 0.005229299 -0.006807937 0.000483605 -0.003713934 0.000874467 0.000295152 -0.004298705 0.003636634 -0.000048602 0.001622204 -0.010012494 0.001880861 0.008862297 0.002754040 -0.002698746 0.006571940 -0.032110675 0.010759755 0.032389274 0.008403751 -0.007732341 -0.000108554 -0.008654190 0.006761534 0.009655682 0.049397585 -0.033370228 0.001521648 -0.003110168 -0.002088133 -0.003980146 -0.000846675 0.002664913 0.005491911 -0.001240965 -0.005841761 -0.004680073 0.005063071 0.003482309 -0.004940310 -0.020522420 0.006247375 0.000043511 0.005583841 -0.004213592 0.007213322 -0.004940514 -0.004868176 -0.005073964 -0.002549612 0.003718531 0.007376530 -0.003711238 0.005851409 -0.000616736 -0.000175512 -0.003258338 -0.001403933 0.000452347 -0.004486501 -0.000702967 0.000809495 0.003142804 -0.002906390 0.010192562 -0.002843164 -0.003226328 -0.002658338 -0.001344010 0.000744628 0.004493605 0.001236916 0.001113731 0.000202594 0.000357060 0.002971341 0.002102771 0.000690424 0.000792223 0.002051703 0.000845260 -0.002826436 0.001668147 0.004556300 -0.001386076 -0.001566446 -0.000887172 -0.002344531 0.001424650 -0.004953172 -0.004293344 0.005142352 -0.004141407 0.002453364 -0.003725822 -0.001398393 -0.002167671 -0.001317056 0.003387032 0.002019454 0.001522088 -0.001851600 -0.001004650 0.003172225 0.000841317 0.061020554 0.011733837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2300.07344105822 -2300.07349115568 -0.000050097466 -2300.07349033119 0.000000824496 -2300.07349144782 -0.000001116633 -2300.07349147985 -0.000000032032 -2300.07349149978 -0.000000019924 -2300.07349150058 -0.000000000803 -2300.07349150057 0.000000000012 -2300.07349150058 -0.000000000008 -2300.07349150 9 2.291496395565e+03 -1.022158771711e+04 3.228748618853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -100.706964 -100.697482 -100.696486 -18.722974 -14.042154 -14.021966 -9.995710 -9.974039 -9.970292 -9.969005 -9.965523 -9.960980 -9.960233 -9.937054 -9.930919 -9.928985 -9.928866 -9.924949 -9.924138 -9.922218 -9.915298 -9.914164 -9.911965 -9.911370 -9.910786 -9.185977 -9.176159 -9.175163 -7.011700 -7.001808 -7.000800 -6.998029 -6.997707 -6.988477 -6.988065 -6.987489 -6.987076 -0.935962 -0.891774 -0.840123 -0.815712 -0.787249 -0.784437 -0.771804 -0.769940 -0.717136 -0.708915 -0.701219 -0.697128 -0.683907 -0.663990 -0.649797 -0.605264 -0.590032 -0.581434 -0.571260 -0.556750 -0.546848 -0.532032 -0.523515 -0.498928 -0.475903 -0.473819 -0.464861 -0.445185 -0.439339 -0.435869 -0.426148 -0.419431 -0.411968 -0.409604 -0.399441 -0.396754 -0.396530 -0.392998 -0.387865 -0.380613 -0.377256 -0.370909 -0.362988 -0.359541 -0.353852 -0.349571 -0.345410 -0.340318 -0.335966 -0.329131 -0.324300 -0.315725 -0.310213 -0.303833 -0.290069 -0.273732 -0.273127 -0.266972 -0.262638 -0.261522 -0.256936 -0.247165 -0.237454 -0.225472 -0.210239 -0.198806 -0.183308 -0.063461 -0.058458 -0.052626 -0.051565 -0.038805 -0.036715 -0.019958 0.019168 0.046462 0.064557 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22404 0.97392 1.01240 1.08144 0.92709 1.80191 1.79328 1.79225 0.22784 0.22841 0.22859 0.90760 0.79875 0.78455 0.96475 0.78824 0.78432 0.74383 1.22404 0.97394 1.01238 1.08160 0.92718 1.79170 1.80262 1.79310 0.22861 0.22767 0.22853 0.77801 0.91762 0.79540 0.75837 0.97639 0.80062 0.74383 1.22402 0.97455 1.01049 1.08724 0.92813 1.80221 1.78309 1.80226 0.22762 0.22883 0.22769 0.91354 0.67310 0.91341 0.96325 0.58971 0.96794 1.13251 0.85922 0.97005 0.86259 1.29630 1.02823 1.05460 0.46596 0.24220 0.38158 1.15908 0.83119 0.80661 0.72330 0.93811 0.93738 1.22096 0.03455 0.05514 0.42428 1.15915 0.83117 0.82143 0.71425 0.96188 1.00863 1.14318 0.12553 0.21313 0.41869 1.17442 0.81409 0.76815 0.31542 0.86162 0.91675 0.78562 -0.12026 -0.16371 0.18045 1.17430 0.81426 0.73403 0.62339 0.81903 0.93040 0.89544 0.10214 0.22230 0.10338 1.17430 0.81426 0.73400 0.62343 0.97707 0.77404 0.89394 0.27715 0.05264 0.10057 1.17426 0.81417 0.72312 0.68818 0.90858 0.86629 0.90194 0.18289 0.10261 0.18533 1.17431 0.81426 0.73224 0.62922 0.79322 0.92636 0.91375 0.05822 0.17442 0.16570 1.17430 0.81395 0.74859 0.45957 0.90175 0.90262 0.81929 -0.09316 -0.25923 0.22762 1.17430 0.81408 0.74412 0.54171 0.93879 0.89262 0.80935 0.13213 0.03619 0.27729 1.17429 0.81407 0.74368 0.53536 0.89860 0.92862 0.81310 0.04004 0.16392 0.27717 1.17440 0.81394 0.75265 0.59102 0.91352 0.95941 0.73150 0.07028 0.18175 0.21466 1.17438 0.81394 0.74864 0.57730 0.93103 0.92101 0.75758 0.16436 0.02484 0.24883 1.17448 0.81409 0.73540 0.77233 0.95890 0.82301 0.79857 0.24600 0.12914 0.10353 1.17448 0.81409 0.73542 0.77174 0.81490 0.95461 0.81099 0.15470 0.21531 0.10967 1.17442 0.81402 0.75654 0.39423 0.84495 0.90872 0.82149 -0.04768 -0.16258 0.00842 1.17453 0.81398 0.78864 0.24153 0.87838 0.85692 0.75352 0.10735 0.08217 0.15385 1.17440 0.81405 0.75250 0.55344 0.85815 0.92022 0.83113 0.16581 0.12770 0.19297 1.17441 0.81404 0.75345 0.55087 0.85948 0.90853 0.83979 0.22893 0.04288 0.23105 1.17439 0.81409 0.75389 0.51852 0.86614 0.90736 0.84171 0.17626 -0.02978 0.18744 1.17439 0.81409 0.75329 0.51988 0.84964 0.93389 0.83186 0.11406 0.09397 0.13351 1.17451 0.81400 0.75067 0.64867 0.89341 0.75794 0.87876 0.10136 -0.04567 0.13468 0.51056 0.24998 0.51016 0.21532 0.51081 0.25128 0.51008 0.21266 0.51114 0.27233 0.51147 0.25493 0.51495 0.26337 0.50627 0.22812 0.51870 0.25608 0.51900 0.25767 0.50965 0.21719 0.51809 0.27669 0.50924 0.22506 0.51002 0.19878 0.50930 0.22541 0.51024 0.20061 0.49736 0.18948 0.51494 0.24436 0.51409 0.23245 0.51149 0.23319 0.51170 0.23228 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 43 44 45 46 Cl Cl Cl O N N C C 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 H H -0.063209 -0.061615 -0.060890 -0.293221 -0.130587 -0.397043 0.467440 -0.418673 -0.421389 -0.547371 -0.381697 0.304708 -0.360586 -0.388851 -0.403143 -0.361904 -0.555442 -0.555910 0.487474 0.149124 -0.390373 -0.403430 -0.210025 -0.218578 -0.108327 0.239457 0.274526 0.237914 0.277261 0.216529 0.233599 0.221678 0.265605 0.225222 0.223333 0.273160 0.205227 0.265699 0.291201 0.265294 0.289150 0.313164 0.240696 0.253467 0.255320 0.256017 0.00000 -8.58237995e-02 4.64206959e-01 -3.79512974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2181 1.1799 -0.9646 1.5396 -160.2821 -181.3060 -179.2881 -3.8280 -7.5762 0.9644 13.3433 -7.6806 -5.6627 -3.8280 -7.5762 0.9644 191.5596 -101.9658 32.8393 -4.2157 -217.1362 -5.4816 119.2777 -62.2397 -11.1427 24.2569 -18723.9215 -4779.3434 -1430.2260 147.9352 -744.6825 -76.8813 -175.9241 -232.0422 -225.4478 -3964.9075 -3675.7297 -1017.7150 -152.5024 25.4729 89.1273 0 -2300.0734915 7.054E-9 1.577E-5 9.9204185,-5.7103256,-4.2100929,-2.8460275,-5.6327187,0.7170266 C01 [X(C19H21Cl3N2O1)] -0.0858238 0.464207 -0.379513 @ 0.000005701 -0.000002588 0.000008895 0.000006989 -0.000001375 0.000000433 -0.000002811 -0.000029204 0.000015173 -0.000013665 -0.000035826 -0.000001649 0.000002750 -0.000014439 -0.000000279 -0.000030743 0.000024820 0.000008074 -0.000018958 0.000020043 -0.000018095 0.000012327 0.000004733 -0.000005602 0.000003999 0.000008308 0.000004390 -0.000002546 -0.000034310 -0.000004532 0.000045913 -0.000030377 -0.000001747 0.000022105 0.000023697 -0.000005380 0.000022017 -0.000006897 0.000005844 0.000015804 -0.000006212 0.000000997 -0.000037291 -0.000000248 0.000003891 -0.000005297 -0.000010503 -0.000002215 -0.000008682 0.000015033 -0.000021808 -0.000011041 0.000014243 0.000007452 -0.000029327 -0.000002731 0.000024761 0.000023339 0.000016984 -0.000013012 0.000016881 0.000026717 -0.000017145 0.000009789 0.000004557 -0.000001481 -0.000007634 -0.000058742 0.000015570 0.000008442 -0.000037315 0.000000018 0.000001285 0.000087612 0.000005032 0.000000907 -0.000010533 -0.000003293 -0.000000824 -0.000006320 -0.000005078 -0.000016783 0.000002443 0.000011437 -0.000000742 0.000005835 -0.000003296 -0.000000339 0.000008756 -0.000000350 -0.000009254 -0.000002190 -0.000007235 -0.000009965 0.000008848 -0.000000620 -0.000005928 0.000009416 -0.000008319 -0.000015383 0.000004598 0.000002264 0.000006320 -0.000002439 0.000001008 0.000009683 -0.000004017 -0.000008628 -0.000001806 0.000011627 -0.000000401 0.000004036 0.000002142 -0.000003404 -0.000001892 0.000007652 -0.000008409 0.000005693 -0.000003053 0.000011002 0.000000973 -0.000008629 0.000002221 0.000002689 -0.000004270 -0.000005834 0.000004250 -0.000000724 0.000000982 -0.000002538 -0.000003481 0.000005549 0.000006165 0.000007153 0.000001488 -0.000004605 0.000001204 0.000011332 378.57509999999974 AuxInfo=1/0/N:21,22,15,16,23,24,13,14,10,17,18,11,8,9,19,12,25,7,20,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:46ClClClO1NNC3CCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;;s6s10;;s7;s7;s12s13;s12s14;s1s8;s2s9;s10;s4s6s12;s19;s19;s21;s22;s3s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000256871 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H21Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.57509999999974 0 1 AuxInfo=1/0/N:21,22,15,16,23,24,13,14,10,17,18,11,8,9,19,12,25,7,20,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:46ClClClO1NNC3CCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;;s6s10;;s7;s7;s12s13;s12s14;s1s8;s2s9;s10;s4s6s12;s19;s19;s21;s22;s3s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31970.inp" -scrdir="/scratch/" chk=000256871-Freq.chk nprocshared=4 mem=3GB #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 000256871 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 35 35 35 16 14 14 12 12 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 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 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 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 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| 0.000371 0.000082 0.088850 0.025320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.025530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2401.2692233626 316 720 316 104 104 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 46 46 46 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 0 0 0 0 378.57509999999974 AuxInfo=1/0/N:21,22,15,16,23,24,13,14,10,17,18,11,8,9,19,12,25,7,20,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:46ClClClO1NNC3CCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;;s6s10;;s7;s7;s12s13;s12s14;s1s8;s2s9;s10;s4s6s12;s19;s19;s21;s22;s3s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.446946 0.000000 12.448898 10.954783 0.000000 8.749541 8.894981 8.948276 0.000000 3.313483 3.330822 10.099992 6.514122 0.000000 8.868567 8.914481 6.787214 2.326011 6.584084 0.000000 4.268122 4.299713 9.270833 5.140294 1.404315 5.206227 0.000000 2.827692 3.551418 11.553969 7.168998 1.471217 7.620771 2.504997 0.000000 3.551070 2.829349 9.715036 7.568479 1.470666 7.258941 2.503953 2.517889 0.000000 11.297704 10.619609 6.174696 3.811716 8.764017 2.523207 7.409690 9.840033 9.326137 0.000000 10.279287 10.302420 6.887616 2.842215 8.038691 1.466007 6.653027 9.041451 8.718748 1.560014 0.000000 6.737790 6.799836 8.082349 2.428683 4.294398 2.462287 2.890118 5.210414 5.208674 4.719573 3.841707 0.000000 4.802243 5.262155 9.969837 4.253848 2.477369 4.913440 1.433693 2.917167 3.827712 7.143462 6.266239 2.463742 0.000000 5.229637 4.832797 7.844922 4.885467 2.475065 4.352053 1.432694 3.826787 2.912822 6.449086 5.808732 2.465334 2.442986 0.000000 6.025081 6.409845 9.445335 2.855154 3.757758 3.729799 2.470035 4.319198 4.973820 5.927827 4.992818 1.418321 1.402079 2.808810 0.000000 6.365809 6.073731 7.186297 3.724304 3.759449 2.952950 2.472466 4.977281 4.318220 5.075703 4.405382 1.419403 2.810702 1.405449 2.425013 0.000000 1.894480 4.975995 12.313682 7.471895 2.530071 7.994978 3.280751 1.535648 3.492278 10.374653 9.381668 5.664662 3.389547 4.574906 4.678684 5.590442 0.000000 4.978253 1.894440 9.345958 7.981608 2.528853 7.603043 3.283617 3.482646 1.535727 9.375428 9.014551 5.682027 4.574341 3.393467 5.593548 4.692112 4.760850 0.000000 11.320881 10.389715 4.655677 4.879322 8.746423 3.046409 7.480460 9.970293 9.072174 1.519958 2.563382 5.111531 7.505264 6.312687 6.462782 5.040455 10.589370 9.008885 0.000000 8.118723 8.205698 7.913627 1.275232 5.792322 1.391574 4.388258 6.656524 6.689072 3.506396 2.502124 1.499972 3.808375 3.868191 2.499791 2.586502 7.026357 7.095278 4.226257 0.000000 12.104636 11.429603 4.110402 6.007475 9.722443 4.004763 8.492836 10.997459 9.941623 2.558350 3.361048 6.200088 8.600229 7.251575 7.584391 6.022726 11.535473 9.928863 1.419883 5.325848 0.000000 10.749085 9.291024 4.110867 5.140574 7.985613 3.364091 6.817544 9.266145 8.176787 2.557528 3.451108 4.834886 7.034505 5.585614 6.177914 4.476599 10.045042 7.935048 1.419939 4.319307 2.436170 0.000000 12.342229 11.490700 2.797805 7.122392 9.996910 4.973843 8.881132 11.357033 10.008864 3.863678 4.605371 6.922939 9.201826 7.535974 8.338778 6.467728 11.946983 9.907310 2.471155 6.285942 1.413195 2.827442 0.000000 11.003476 9.343678 2.796488 6.402078 8.300664 4.470229 7.279596 9.673699 8.240444 3.863706 4.673157 5.721054 7.744403 5.933745 7.071741 5.045006 10.501432 7.886772 2.471286 5.452017 2.826341 1.414436 2.459781 0.000000 11.801868 10.493348 1.826985 7.268046 9.318385 5.144124 8.307346 10.721516 9.191062 4.347834 5.121774 6.691405 8.793708 6.918283 8.088733 6.014919 11.443830 8.930490 2.828692 6.315919 2.426412 2.427311 1.408311 1.407522 0.000000 3.797245 3.785446 11.840040 6.781045 2.125775 7.529727 2.715295 1.108976 3.342680 9.650781 8.894972 5.069243 2.675758 4.103650 4.008970 5.072056 2.153897 4.006616 9.910149 6.434296 11.031191 9.229963 11.494647 9.762154 10.887997 0.000000 2.956868 2.939655 12.043845 8.181949 2.100169 8.564252 3.372579 1.102352 2.553877 10.719103 9.997314 6.175534 3.952578 4.557470 5.349335 5.811254 2.168761 3.285963 10.765709 7.640889 11.787670 9.964907 12.062888 10.271289 11.333472 1.763010 0.000000 3.788447 3.796463 8.981668 7.471082 2.123863 6.858122 2.707982 3.347232 1.109076 8.941083 8.303930 5.051100 4.100799 2.661401 5.059687 3.993274 4.026264 2.153793 8.581309 6.471237 9.329713 7.729261 9.318221 7.699028 8.528974 4.204617 3.542649 0.000000 2.949959 2.949008 10.643277 8.498293 2.100800 8.258581 3.370945 2.559196 1.102234 10.386452 9.723119 6.168936 4.560079 3.945809 5.807019 5.344210 3.299530 2.169885 10.139020 7.658846 10.975724 9.258986 11.015312 9.288603 10.198037 3.544321 2.246981 1.763232 0.000000 12.299077 11.711564 6.658903 4.485296 9.829018 3.444410 8.461694 10.873099 10.418560 1.107106 2.168160 5.707817 8.122953 7.531054 6.855145 6.146507 11.359862 10.481954 2.169787 4.391165 2.734132 3.405359 4.122562 4.600051 4.860025 10.656819 11.772613 10.024044 11.473178 0.000000 11.221719 10.168242 6.657245 3.517647 8.509242 2.780918 7.166695 9.521467 9.132571 1.104900 2.172692 4.532853 6.830287 6.307791 5.624833 4.984398 10.160350 9.078422 2.171241 3.377032 3.435988 2.696328 4.621916 4.097158 4.859039 9.228782 10.374224 8.871666 10.207937 1.782835 0.000000 10.566590 10.965847 6.775723 3.690618 8.561802 2.110246 7.205948 9.597353 9.172690 2.195537 1.106967 4.502533 6.892352 6.304793 5.668390 4.936452 9.822070 9.562881 2.834407 3.278964 3.152633 3.906544 4.349647 4.929787 5.086913 9.547472 10.562868 8.646621 10.140956 2.494259 3.089477 0.000000 10.490423 10.664634 7.964037 2.355936 8.320116 2.072246 6.916948 9.180810 9.153798 2.190915 1.103577 4.030071 6.305421 6.270633 4.941974 4.893936 9.452307 9.505577 3.505177 2.542814 4.323653 4.377542 5.632509 5.675461 6.179689 8.930598 10.178704 8.830994 10.133397 2.489322 2.474355 1.794797 0.000000 4.568513 5.362614 11.058309 4.867008 2.740057 5.846391 2.202814 2.582623 4.205601 8.048168 7.135987 3.435920 1.093308 3.448298 2.146234 3.903400 2.876650 5.011587 8.507001 4.645955 9.624617 8.065159 10.268281 8.809425 9.875755 2.087080 3.623843 4.663184 4.736452 8.988011 7.684211 7.773905 7.054687 0.000000 5.349973 4.576568 7.376578 5.832614 2.737464 4.985606 2.202297 4.203900 2.577252 6.915480 6.404340 3.437441 3.448588 1.093274 3.901350 2.148448 5.023299 2.868957 6.542327 4.732951 7.368826 5.677108 7.446397 5.759710 6.685041 4.658043 4.728725 2.078951 3.617757 8.008946 6.833127 6.822758 6.998351 4.378456 0.000000 6.658546 7.233775 10.196653 2.488859 4.648588 4.011683 3.464601 4.964134 5.953783 6.052840 5.057976 2.157095 2.174475 3.903744 1.095163 3.410319 5.172329 6.580974 6.820186 2.651356 7.964417 6.699912 8.858800 7.731503 8.732514 4.491105 6.009516 6.098015 6.724732 6.868765 5.697629 5.767362 4.765775 2.474993 4.995963 0.000000 7.176063 6.647719 6.097067 4.098968 4.618285 2.690126 3.446001 5.932277 4.916407 4.523435 4.036889 2.196737 3.907360 2.144663 3.434570 1.097667 6.569449 5.125694 4.219022 2.854687 5.107558 3.585729 5.435716 4.024560 4.939989 6.087315 6.694339 4.429970 5.959643 5.605256 4.563519 4.478131 4.742062 5.000262 2.424701 4.334879 0.000000 2.429088 5.459673 13.376874 8.121071 3.475932 8.862195 4.233489 2.192829 4.416488 11.220714 10.212930 6.503487 4.132849 5.588860 5.383197 6.559439 1.101245 5.566580 11.518429 7.808906 12.503192 10.993056 12.964043 11.500811 12.474655 2.464919 2.535163 5.049288 4.099086 12.182834 10.956929 10.683535 10.198147 3.385450 6.071957 5.711629 7.572342 0.000000 2.424480 5.708451 11.957907 6.678253 2.782941 7.243026 3.059196 2.210805 3.916085 9.677096 8.586769 5.000447 2.887190 4.283256 3.999009 5.089287 1.099138 5.244029 9.972427 6.271043 10.889600 9.554280 11.377651 10.095226 10.987989 2.611032 3.104140 4.236025 3.947401 10.622596 9.519471 8.981509 8.611514 2.429428 4.887706 4.421429 6.087629 1.812735 0.000000 5.478646 2.428140 9.186059 8.839534 3.474866 8.237508 4.227362 4.416685 2.193943 9.920139 9.625556 6.501360 5.581883 4.118647 6.550225 5.374516 5.578805 1.101261 9.400367 7.874224 10.217703 8.268794 10.044357 8.032301 8.987846 5.037862 4.099602 2.458341 2.546249 11.025053 9.682862 10.109490 10.205539 6.060991 3.358081 7.571775 5.635244 6.388493 6.091753 0.000000 5.697109 2.424334 8.602043 7.244139 2.768539 6.829499 3.052712 3.886581 2.208414 8.450539 8.198258 5.022252 4.266298 2.896232 5.083120 4.021494 5.226625 1.099127 8.084152 6.355426 9.060093 6.971955 9.077000 6.971189 8.089431 4.191044 3.916109 2.617014 3.102172 9.554529 8.104609 8.806957 8.701859 4.851127 2.431206 6.074674 4.386786 6.063419 5.546028 1.813799 0.000000 8.557479 8.583227 6.032783 3.233411 6.301154 1.019797 4.990445 7.467224 6.793683 2.942291 2.143586 2.611895 4.977227 3.931205 3.995629 2.585226 7.870338 7.124580 2.942351 2.093862 3.743674 3.043161 4.468746 3.895932 4.510086 7.511800 8.357091 6.275103 7.794218 3.914564 3.327385 2.453485 2.981976 5.993655 4.384996 4.507398 2.025995 8.813386 7.171781 7.656131 6.380846 0.000000 12.688005 12.326976 4.965694 6.217669 10.439929 4.350257 9.168358 11.667315 10.739596 2.766293 3.406329 6.717587 9.160683 7.987051 8.058961 6.702236 12.103825 10.824681 2.181411 5.682380 1.096798 3.433802 2.167914 3.923070 3.417509 11.683208 12.509903 10.114397 11.758160 2.551999 3.774001 2.958725 4.226941 10.149936 8.181939 8.329175 5.860172 13.049520 11.385940 11.150525 9.976751 4.238933 0.000000 10.288216 8.543272 4.967219 4.629863 7.362821 3.243865 6.194574 8.581095 7.641249 2.762770 3.563957 4.276867 6.349112 5.069882 5.519501 4.001076 9.446184 7.329185 2.179741 3.872397 3.432478 1.096287 3.923631 2.170771 3.418956 8.454376 9.266423 7.327318 8.740219 3.720363 2.476939 4.272733 4.324804 7.340137 5.257361 6.028120 3.283672 10.349086 9.002239 7.755599 6.315243 3.084546 4.344548 0.000000 13.075521 12.410398 2.926336 8.031946 10.875939 5.855886 9.785998 12.248930 10.835247 4.743817 5.400779 7.860653 10.132350 8.428174 9.276358 7.389711 12.779522 10.773673 3.463862 7.207717 2.186898 3.921329 1.093925 3.447800 2.177528 12.436080 12.951943 10.081983 11.809132 4.839311 5.580024 4.970492 6.400096 11.200595 8.292106 9.791188 6.351086 13.811217 12.191477 10.851635 9.987882 5.335122 2.506023 5.017470 0.000000 10.762165 8.661462 2.924394 6.878793 7.968434 5.089874 7.076550 9.356283 7.773780 4.743796 5.503767 5.913358 7.685486 5.739246 7.182259 5.069286 10.297852 7.251673 3.463965 5.888764 3.920254 2.187670 3.447928 1.093983 2.176820 9.467576 9.854409 7.281053 8.807333 5.547292 4.800792 5.850944 6.467651 8.736256 5.425896 7.928111 4.095716 11.294610 10.002064 7.316846 6.330810 4.474347 5.016930 2.509729 4.346334 0.000000 C19H21Cl3N2O 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 0 0 0 0 378.57509999999974 AuxInfo=1/0/N:21,22,15,16,23,24,13,14,10,17,18,11,8,9,19,12,25,7,20,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:46ClClClO1NNC3CCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;;s6s10;;s7;s7;s12s13;s12s14;s1s8;s2s9;s10;s4s6s12;s19;s19;s21;s22;s3s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244425 0.0634518 0.0546841 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= 20910 NPrTT= 102963 LenC2= 15917 LenP2D= 47348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.86D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2299.67850546653 -2298.91978055871 0.758724907821 -2299.72354790824 -0.803767349526 -2300.02609892454 -0.302551016301 -2300.04168175727 -0.015582832732 -2300.06980966994 -0.028127912666 -2300.07279853907 -0.002988869133 -2300.07312932875 -0.000330789675 -2300.07320055091 -0.000071222163 -2300.07320690701 -0.000006356106 -2300.07329248094 -0.000085573924 -2300.07328847813 0.000004002811 -2300.07329589488 -0.000007416751 -2300.07330035825 -0.000004463368 -2300.07330113454 -0.000000776289 -2300.07330116604 -0.000000031505 -2300.07330116727 -0.000000001230 -2300.07330116729 -0.000000000016 -2300.07330116730 -0.000000000009 -2300.07330117 19 2.291497227866e+03 -1.022158909855e+04 3.228749346150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.97D+02 1.48D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.55D+02 2.54D+00. 138 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 8.22D-01 1.17D-01. 138 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 7.68D-04 3.62D-03. 101 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.12D-07 3.45D-05. 12 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.34D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.67D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 667 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.335 22.576 282.063 -26.799 26.064 170.760 524.789 55.470 550.543 -78.126 85.705 313.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7402S 2018-02-23T16:21:36.000+01:00 -100.70697 -100.69746 -100.69644 -18.72299 -14.04216 -14.02197 -9.99571 -9.97404 -9.97029 -9.96900 -9.96552 -9.96099 -9.96024 -9.93706 -9.93092 -9.92898 -9.92886 -9.92494 -9.92413 -9.92221 -9.91530 -9.91415 -9.91195 -9.91137 -9.91078 -9.18598 -9.17614 -9.17512 -7.01170 -7.00178 -7.00076 -6.99803 -6.99771 -6.98846 -6.98804 -6.98745 -6.98703 -0.93597 -0.89178 -0.84012 -0.81571 -0.78724 -0.78443 -0.77180 -0.76994 -0.71714 -0.70892 -0.70122 -0.69713 -0.68390 -0.66399 -0.64980 -0.60526 -0.59003 -0.58144 -0.57126 -0.55675 -0.54685 -0.53203 -0.52351 -0.49893 -0.47590 -0.47382 -0.46486 -0.44519 -0.43934 -0.43587 -0.42615 -0.41943 -0.41197 -0.40960 -0.39944 -0.39675 -0.39653 -0.39300 -0.38787 -0.38061 -0.37726 -0.37091 -0.36299 -0.35954 -0.35385 -0.34957 -0.34541 -0.34032 -0.33597 -0.32913 -0.32430 -0.31573 -0.31021 -0.30383 -0.29007 -0.27373 -0.27312 -0.26695 -0.26262 -0.26149 -0.25692 -0.24717 -0.23746 -0.22547 -0.21024 -0.19881 -0.18331 -0.06346 -0.05846 -0.05262 -0.05156 -0.03880 -0.03671 -0.01995 0.01917 0.04646 0.06456 0.07382 0.07747 0.08014 0.08781 0.09019 0.09644 0.09694 0.10478 0.10580 0.10815 0.11406 0.12116 0.12496 0.12755 0.13519 0.14024 0.14213 0.14257 0.14637 0.15331 0.16265 0.16627 0.16807 0.17236 0.17838 0.18489 0.18815 0.19812 0.20255 0.20673 0.21324 0.22511 0.23433 0.23766 0.23893 0.24662 0.24881 0.26267 0.26636 0.27097 0.27452 0.27863 0.28265 0.28569 0.29091 0.29535 0.29965 0.30419 0.30943 0.31291 0.31946 0.32594 0.32800 0.33575 0.33876 0.35061 0.35234 0.35773 0.35885 0.36091 0.36315 0.36478 0.37104 0.37740 0.38489 0.38856 0.39873 0.39990 0.40583 0.41017 0.41522 0.41748 0.42594 0.42957 0.43274 0.43423 0.44071 0.45441 0.45873 0.46943 0.47687 0.47955 0.48749 0.49596 0.51266 0.51778 0.52337 0.53520 0.54325 0.55744 0.56840 0.58756 0.60043 0.61180 0.61307 0.62029 0.62440 0.62787 0.63544 0.64665 0.65266 0.67069 0.68635 0.69143 0.69647 0.70255 0.70787 0.73237 0.73432 0.74107 0.75304 0.75391 0.76547 0.78031 0.78546 0.79806 0.80650 0.85288 0.85552 0.86256 0.88151 0.88423 0.88786 0.90025 0.90379 0.91899 0.92652 0.94783 0.95427 0.96280 0.96722 0.97382 0.99069 1.01934 1.02431 1.04013 1.04234 1.05907 1.07167 1.08928 1.09932 1.10768 1.11371 1.11730 1.11992 1.13410 1.13582 1.14698 1.15496 1.15921 1.17208 1.20108 1.20573 1.22778 1.22786 1.29744 1.32506 1.33871 1.38409 1.42877 1.45277 1.48248 1.50033 1.55219 1.70930 5.87095 5.89648 5.89720 5.90139 5.90406 5.90628 5.91279 5.93136 5.93268 8.62587 8.68206 8.79627 22.27382 22.29021 22.46520 22.47445 22.49012 22.52058 22.55472 22.56127 22.56848 22.57338 22.59675 22.61044 22.62462 22.65524 22.66468 22.67570 22.74166 22.76310 22.79003 31.50273 31.54299 41.57327 217.49600 217.55844 217.69704 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 43 44 45 46 Cl Cl Cl O N N C C 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 H H -0.063377 -0.061722 -0.060871 -0.293229 -0.130722 -0.397132 0.467389 -0.418465 -0.421010 -0.547561 -0.381628 0.304910 -0.360550 -0.388905 -0.403251 -0.361998 -0.555216 -0.555903 0.487462 0.149264 -0.390281 -0.403461 -0.210054 -0.218505 -0.108390 0.239430 0.274438 0.237914 0.277131 0.216570 0.233636 0.221672 0.265603 0.225154 0.223368 0.273216 0.205207 0.265654 0.291119 0.265295 0.289139 0.313163 0.240678 0.253486 0.255340 0.255996 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 24 25 Cl Cl Cl O N N C C C C C C C C C C C C C C C C C C C -0.063377 -0.061722 -0.060871 -0.293229 -0.130722 -0.083969 0.467389 0.095403 0.094035 -0.097356 0.105647 0.304910 -0.135397 -0.165537 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9817 10.7187 16.5282 23.0463 28.9592 39.4347 49.1341 58.8626 72.1394 79.8516 86.9499 93.3515 114.8045 138.8302 167.1324 190.1271 195.0184 236.4925 272.6709 290.0167 304.1140 324.2984 341.5357 353.1001 374.6920 376.3810 409.1895 414.2295 421.6182 443.1568 474.4800 491.0884 497.8287 530.6718 547.3769 555.7872 566.6805 600.1970 606.2062 610.3137 626.7669 633.4372 682.7301 704.9695 716.7796 754.9607 761.1732 793.5202 803.4821 829.2510 832.2331 832.7287 866.4147 868.8438 870.9817 918.5210 934.1606 948.6798 949.9118 964.0201 967.8083 985.8998 990.0691 1000.0135 1006.1033 1013.2259 1029.6999 1046.9696 1059.9360 1071.7487 1108.4107 1136.1450 1145.3721 1158.9588 1173.8124 1178.6760 1183.5316 1184.4018 1210.8648 1215.2794 1233.0894 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