Gaussian 09 GINC-KIMIK2031 CBGUSER 000264970 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 257.63029999999986 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21427.inp" -scrdir="/scratch/" chk=000264970.chk nprocshared=4 mem=7GB #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 000264970 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 35 16 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 11 6 34 7 15 16 5 6 9 7 10 8 20 21 22 13 14 11 23 12 24 12 25 17 26 18 27 28 29 30 31 32 33 19 35 19 36 37 1.7267 1.4354 0.9795 1.5031 1.4928 1.4938 1.4073 1.5201 1.4041 1.5112 1.4063 1.5163 1.1222 1.1169 1.1123 1.4035 1.3991 1.3931 1.0917 1.3949 1.0901 1.3967 1.0893 1.396 1.092 1.3988 1.0899 1.1031 1.0994 1.1019 1.1027 1.0994 1.1022 1.4 1.0883 1.3976 1.0884 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 15 5 5 6 4 4 7 2 2 2 4 4 8 3 3 3 5 5 21 6 6 13 4 4 11 5 5 12 1 1 9 10 10 11 8 8 17 8 8 18 3 3 3 28 28 29 3 3 3 31 31 32 13 13 19 14 14 19 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 34 15 16 16 6 9 9 7 10 10 4 8 20 8 20 20 5 21 22 21 22 22 13 14 14 11 23 23 12 24 24 9 12 12 11 25 25 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 35 35 19 36 36 18 37 37 111.3341 111.0452 110.0467 110.3483 121.9446 119.6683 118.3764 121.9916 119.599 118.4079 109.0707 112.1147 101.3548 111.8329 112.9554 109.098 109.668 108.3925 113.0388 109.0951 110.7927 105.6947 118.6253 121.3898 119.9647 119.3754 120.3261 120.2896 121.0458 119.7533 119.2009 119.0758 118.993 121.9311 118.3766 120.9001 120.7231 119.904 119.6044 120.4899 119.9141 119.9345 120.1402 109.114 115.0178 108.8167 108.2109 107.1289 108.2724 108.7699 115.116 109.214 108.1778 106.7837 108.4618 120.1406 119.9231 119.9362 120.1597 119.7926 120.0474 119.9072 120.0009 120.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 4 4 7 7 2 2 4 4 20 20 6 6 14 14 6 6 13 13 4 4 23 23 5 5 24 24 1 1 9 9 8 8 26 26 8 8 27 27 13 13 35 35 14 14 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 8 20 5 21 22 5 21 22 28 29 30 28 29 30 31 32 33 31 32 33 7 10 7 10 2 8 20 2 8 20 11 23 11 23 3 21 22 3 21 22 12 24 12 24 13 14 13 14 13 14 17 26 17 26 18 27 18 27 1 12 1 12 11 25 11 25 10 25 10 25 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -53.3473 71.0707 -172.7093 -69.0253 171.9653 55.1452 168.4945 49.4851 -67.3349 59.3499 -62.4347 175.9267 -178.3448 59.8705 -61.7681 -177.1421 61.3105 -60.9483 59.9675 -61.58 176.1612 -1.0913 178.4575 -179.8782 -0.3293 -106.1933 129.2232 5.6864 72.6086 -51.9748 -175.5116 0.6407 -178.2768 -178.1893 2.8932 -67.1073 51.4682 167.4229 113.3386 -128.0858 -12.1312 -0.2488 179.8393 179.3162 -0.5957 176.8742 -1.4896 -60.2558 121.3803 65.43 -112.9338 -179.4328 0.0998 -1.045 178.4877 179.3982 0.6147 1.0559 -177.7276 179.7101 -0.39 -1.372 178.5278 0.4997 -179.6504 -179.588 0.262 179.7205 -0.1298 -0.1794 179.9703 0.3013 -179.7975 -179.2271 0.674 -0.3243 179.9083 178.4567 -1.3107 0.4302 -179.8466 -179.471 0.2523 -0.4194 179.8576 179.3474 -0.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10802 LenP2D= 34844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00450 0.00470 0.00511 0.00568 0.00693 0.00809 0.01414 0.01534 0.01745 0.02012 0.02050 0.02064 0.02090 0.02098 0.02106 0.02108 0.02113 0.02114 0.02121 0.02125 0.02143 0.02147 0.02158 0.02182 0.02234 0.04859 0.05152 0.06433 0.06794 0.06866 0.06919 0.07234 0.07309 0.08695 0.09989 0.13483 0.15460 0.15850 0.15945 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16026 0.16031 0.16070 0.16088 0.16625 0.17798 0.18224 0.19653 0.20190 0.21440 0.21998 0.22027 0.22456 0.22752 0.23485 0.23898 0.24602 0.24933 0.25057 0.26905 0.27788 0.30543 0.31595 0.31688 0.31993 0.32308 0.32526 0.33136 0.33351 0.33393 0.33432 0.33465 0.33532 0.33647 0.33752 0.34356 0.34586 0.34800 0.34842 0.34916 0.34949 0.35003 0.35034 0.35195 0.40960 0.41613 0.41765 0.41922 0.42569 0.45062 0.45597 0.45860 0.45931 0.46065 0.46162 0.46409 0.49457 0.51250 RFO step: Lambda=-8.87294484D-08. 1 2 3 0.00193119 0.00000200 0.00000000 0.00000121 0.00000014 0.00000014 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 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 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 3.45342 2.81256 1.87664 2.81279 2.79156 2.79432 2.70033 2.89942 2.67734 2.88126 2.67247 2.89111 2.08953 2.09080 2.11597 2.68390 2.67538 2.65813 2.06749 2.67288 2.07197 2.65531 2.06678 2.66682 2.07235 2.67304 2.06885 2.08473 2.11607 2.08701 2.08709 2.11475 2.08721 2.67440 2.07108 2.66963 2.07128 2.07074 1.88747 1.97031 1.95000 1.95962 2.08540 2.08773 2.10755 2.11643 2.07542 2.09064 1.89786 1.96006 1.79935 2.01951 1.87150 1.90058 1.97508 1.87060 1.94426 1.89756 1.90104 1.87180 2.09764 2.11147 2.07249 2.08919 2.09679 2.09717 2.12703 2.07966 2.07649 2.07561 2.07926 2.12831 2.05866 2.11517 2.10936 2.10651 2.08780 2.08887 2.10500 2.07699 2.10090 1.91841 1.96941 1.91182 1.88624 1.88916 1.88685 1.91217 1.97595 1.91459 1.88376 1.88768 1.88747 2.09825 2.08997 2.09495 2.09996 2.08873 2.09446 2.08401 2.09894 2.10023 -0.99126 1.26663 -2.97362 -1.15815 3.03331 0.99080 2.89664 0.80491 -1.23761 0.97693 -1.12980 3.05050 -3.08291 1.09354 -1.00934 -3.07175 1.10791 -1.00207 0.97732 -1.12621 3.04699 -0.02975 3.07154 -3.09605 0.00524 -1.34265 2.71604 0.59181 1.72278 -0.50172 -2.62596 -0.00008 -3.13346 -3.06540 0.08440 -1.14382 0.93240 2.96672 2.03843 -2.16853 -0.13421 -0.00520 3.13932 3.09669 -0.04197 -3.08112 0.12186 -0.88803 2.31494 1.22058 -1.85963 -3.09297 0.04767 -0.01140 3.12924 3.09910 -0.01661 0.01802 -3.09769 3.13883 -0.00546 -0.01098 3.12792 -0.00011 3.14151 3.13856 -0.00301 -3.13877 0.00280 0.00553 -3.13609 -0.00238 3.14139 3.14016 0.00075 -0.01094 3.13930 3.10442 -0.02853 0.00967 -3.13729 -3.13411 0.00211 -0.00308 -3.13929 3.12984 -0.00638 0.00009 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 0.00014 -0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00009 -0.00006 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00431 -0.00414 -0.00405 0.00123 0.00103 0.00102 0.00119 0.00099 0.00099 0.00004 0.00019 0.00024 0.00005 0.00020 0.00025 -0.00048 -0.00045 -0.00035 -0.00047 -0.00044 -0.00034 -0.00025 -0.00082 0.00055 -0.00003 0.00130 0.00128 0.00098 0.00049 0.00048 0.00018 -0.00009 -0.00012 0.00072 0.00068 -0.00052 -0.00019 -0.00017 0.00007 0.00039 0.00041 0.00014 0.00009 -0.00043 -0.00048 0.00180 0.00228 0.00172 0.00221 0.00190 0.00239 0.00036 0.00028 -0.00012 -0.00020 -0.00024 -0.00034 0.00023 0.00013 -0.00009 0.00011 -0.00005 0.00015 -0.00012 -0.00002 -0.00007 0.00002 0.00019 0.00010 -0.00001 -0.00010 -0.00010 -0.00003 -0.00001 0.00006 -0.00013 -0.00017 -0.00002 -0.00007 0.00020 0.00020 0.00013 0.00013 -0.00009 -0.00009 -0.00005 -0.00004 3.45373 2.81262 1.87673 2.81290 2.79155 2.79434 2.70041 2.89949 2.67733 2.88123 2.67241 2.89105 2.08956 2.09078 2.11598 2.68391 2.67540 2.65809 2.06748 2.67287 2.07198 2.65522 2.06678 2.66678 2.07234 2.67303 2.06887 2.08471 2.11615 2.08698 2.08706 2.11481 2.08719 2.67438 2.07107 2.66961 2.07127 2.07073 1.88726 1.97027 1.95000 1.95967 2.08535 2.08769 2.10759 2.11646 2.07539 2.09061 1.89765 1.96006 1.79919 2.01977 1.87142 1.90074 1.97529 1.87077 1.94393 1.89753 1.90095 1.87187 2.09789 2.11125 2.07242 2.08918 2.09686 2.09712 2.12711 2.07965 2.07643 2.07554 2.07924 2.12841 2.05857 2.11516 2.10946 2.10654 2.08781 2.08884 2.10504 2.07707 2.10078 1.91839 1.96937 1.91188 1.88616 1.88930 1.88680 1.91221 1.97591 1.91459 1.88373 1.88777 1.88741 2.09828 2.08994 2.09496 2.09997 2.08871 2.09448 2.08398 2.09894 2.10025 -0.99557 1.26249 -2.97767 -1.15692 3.03434 0.99181 2.89783 0.80590 -1.23662 0.97697 -1.12962 3.05074 -3.08286 1.09374 -1.00910 -3.07223 1.10746 -1.00242 0.97685 -1.12665 3.04665 -0.02999 3.07071 -3.09550 0.00520 -1.34135 2.71732 0.59278 1.72327 -0.50124 -2.62578 -0.00016 -3.13358 -3.06468 0.08508 -1.14433 0.93222 2.96655 2.03850 -2.16814 -0.13380 -0.00506 3.13941 3.09626 -0.04245 -3.07932 0.12414 -0.88631 2.31715 1.22248 -1.85724 -3.09261 0.04795 -0.01152 3.12904 3.09886 -0.01695 0.01825 -3.09756 3.13874 -0.00536 -0.01102 3.12806 -0.00022 3.14148 3.13850 -0.00298 -3.13858 0.00290 0.00552 -3.13618 -0.00248 3.14136 3.14015 0.00081 -0.01107 3.13913 3.10439 -0.02859 0.00987 -3.13709 -3.13398 0.00224 -0.00317 -3.13938 3.12979 -0.00642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.009085 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.495168e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 11 6 34 7 15 16 5 6 9 7 10 8 20 21 22 13 14 11 23 12 24 12 25 17 26 18 27 28 29 30 31 32 33 19 35 19 36 37 1.8275 1.4883 0.9931 1.4885 1.4772 1.4787 1.429 1.5343 1.4168 1.5247 1.4142 1.5299 1.1057 1.1064 1.1197 1.4203 1.4158 1.4066 1.0941 1.4144 1.0964 1.4051 1.0937 1.4112 1.0966 1.4145 1.0948 1.1032 1.1198 1.1044 1.1044 1.1191 1.1045 1.4152 1.096 1.4127 1.0961 1.0958 -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 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 6 7 7 15 5 5 6 4 4 7 2 2 2 4 4 8 3 3 3 5 5 21 6 6 13 4 4 11 5 5 12 1 1 9 10 10 11 8 8 17 8 8 18 3 3 3 28 28 29 3 3 3 31 31 32 13 13 19 14 14 19 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 34 15 16 16 6 9 9 7 10 10 4 8 20 8 20 20 5 21 22 21 22 22 13 14 14 11 23 23 12 24 24 9 12 12 11 25 25 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 35 35 19 36 36 18 37 37 108.1441 112.8903 111.7266 112.278 119.4848 119.6184 120.7538 121.2625 118.9125 119.7848 108.7394 112.3034 103.0951 115.7096 107.2292 108.8953 113.1638 107.1773 111.3979 108.7224 108.9215 107.2461 120.1857 120.9781 118.745 119.702 120.1374 120.1589 121.8699 119.1556 118.9743 118.9234 119.133 121.9434 117.9524 121.1901 120.8575 120.6943 119.622 119.6836 120.6078 119.0025 120.3729 109.9168 112.8391 109.5393 108.0739 108.2409 108.1083 109.5593 113.2136 109.6978 107.9314 108.1561 108.144 120.2211 119.7467 120.032 120.3189 119.6756 120.0036 119.4047 120.2604 120.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 4 4 7 7 2 2 4 4 20 20 6 6 14 14 6 6 13 13 4 4 23 23 5 5 24 24 1 1 9 9 8 8 26 26 8 8 27 27 13 13 35 35 14 14 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 8 20 5 21 22 5 21 22 28 29 30 28 29 30 31 32 33 31 32 33 7 10 7 10 2 8 20 2 8 20 11 23 11 23 3 21 22 3 21 22 12 24 12 24 13 14 13 14 13 14 17 26 17 26 18 27 18 27 1 12 1 12 11 25 11 25 10 25 10 25 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -56.7953 72.5725 -170.376 -66.357 173.796 56.7684 165.965 46.118 -70.9096 55.9742 -64.733 174.7808 -176.6378 62.655 -57.8312 -175.998 63.4787 -57.4146 55.9962 -64.5271 174.5796 -1.7043 175.9861 -177.3903 0.3001 -76.928 155.6178 33.908 98.7079 -28.7463 -150.4561 -0.0044 -179.5341 -175.6345 4.8358 -65.5358 53.4229 169.9808 116.7936 -124.2477 -7.6898 -0.2979 179.8698 177.4274 -2.4049 -176.535 6.982 -50.8805 132.6364 69.9342 -106.5488 -177.2142 2.7315 -0.6532 179.2924 177.5651 -0.9518 1.0324 -177.4845 179.8415 -0.3131 -0.6289 179.2165 -0.0061 179.9951 179.8265 -0.1723 -179.8382 0.1607 0.3167 -179.6845 -0.1364 179.9886 179.918 0.043 -0.6266 179.8689 177.8699 -1.6346 0.5542 -179.7536 -179.5712 0.121 -0.1763 -179.8683 179.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.63029999999986 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554035 0.000000 6.697979 4.321409 0.000000 3.999969 2.407696 3.121874 0.000000 4.510795 3.412204 2.464198 1.407273 0.000000 5.200270 1.435382 3.191769 1.520139 2.560271 0.000000 6.021218 3.824953 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1.17438 0.81410 0.75500 0.51697 0.91419 0.78997 0.91892 -0.03607 0.22063 0.16727 1.17438 0.81411 0.75538 0.51116 0.92934 0.78909 0.90285 0.13511 0.21247 0.00403 1.17439 0.81414 0.75489 0.52492 0.92628 0.79017 0.90539 0.10478 0.19394 0.06119 0.50562 0.21865 0.51012 0.24652 0.51463 0.27010 0.51310 0.20980 0.51901 0.22959 0.51443 0.22954 0.51679 0.21729 0.51670 0.23181 0.51308 0.23781 0.51540 0.28255 0.51402 0.25924 0.51355 0.25643 0.51586 0.28212 0.51425 0.25450 0.49343 0.16710 0.52016 0.25273 0.51993 0.25161 0.51989 0.25007 1.7366 1.7529 -1.0317 2.6745 -106.8952 -119.4408 -121.9247 8.1145 -0.3839 -5.7162 9.1917 -3.3539 -5.8378 8.1145 -0.3839 -5.7162 -52.2884 100.3280 5.7797 -8.1689 11.7546 -3.5708 -26.5360 22.5972 19.9547 15.6975 -3329.6195 -3284.7936 -991.9565 108.6205 -11.7541 143.2023 -141.7552 18.1926 -167.5558 -1152.7920 -738.5910 -673.9182 -48.5848 -16.1082 32.7241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013180 0.000000 6.934238 3.845050 0.000000 4.118819 2.456933 3.180071 0.000000 4.647491 3.180594 2.515088 1.428954 0.000000 5.352504 1.488344 3.169394 1.534305 2.560121 0.000000 6.171061 3.311183 1.488465 2.574482 1.524699 2.975819 0.000000 5.520653 2.506812 4.346352 2.594480 3.871492 1.529909 4.426839 0.000000 2.793691 3.388119 4.503178 1.416785 2.459737 2.566028 3.866729 2.996732 0.000000 4.104464 4.418309 3.578376 2.448660 1.414208 3.852216 2.543008 5.021384 2.812904 0.000000 1.827473 4.561993 5.148976 2.441470 2.820043 3.852830 4.343756 4.391391 1.406624 2.416233 0.000000 2.795404 5.012142 4.803613 2.852316 2.472423 4.384611 3.858351 5.257927 2.458540 1.414429 1.405128 0.000000 5.399359 3.829859 4.687429 3.121302 4.323752 2.557890 5.010953 1.420256 3.233203 5.294606 4.464346 5.378457 0.000000 6.357278 2.832545 5.484804 3.769425 5.054599 2.564111 5.508553 1.415750 4.037697 6.214718 5.430260 6.397197 2.440377 0.000000 6.991394 5.113045 1.477231 3.843984 3.062276 4.174945 2.471491 5.146490 4.922312 3.682338 5.308213 4.806421 5.103255 6.431001 0.000000 8.346295 4.415831 1.478689 4.442810 3.812404 4.087942 2.455923 5.216137 5.829860 4.872806 6.545019 6.172134 5.696040 6.134582 2.454572 0.000000 6.128085 4.965752 6.006794 4.480477 5.720810 3.859360 6.412818 2.460666 4.370228 6.629957 5.527980 6.571898 1.411219 2.821646 6.349077 6.924080 0.000000 6.982615 4.245732 6.652244 4.954264 6.292875 3.865227 6.811910 2.458553 4.992885 7.386149 6.331489 7.427775 2.819206 1.414514 7.462546 7.294709 2.441690 0.000000 6.883106 5.139080 6.881203 5.248628 6.578622 4.377585 7.203715 2.848542 5.136714 7.570803 6.378797 7.509230 2.450501 2.452373 7.434393 7.646976 1.415231 1.412709 0.000000 6.170135 2.045369 2.307672 2.140499 2.657444 1.105730 2.549206 2.158454 3.394708 4.049218 4.555854 4.846191 2.913970 3.184055 3.413762 3.088991 4.210391 4.405338 4.824257 0.000000 6.593850 2.650523 2.100564 2.817149 2.152158 2.809533 1.106402 4.316393 4.149775 3.274221 4.802425 4.484610 5.179501 5.167403 3.397182 2.563809 6.545806 6.539504 7.137001 2.447710 0.000000 6.600497 4.276378 2.164591 3.475000 2.164651 4.066493 1.119724 5.526616 4.617662 2.600247 4.807357 4.010285 6.066692 6.605298 2.737260 2.830542 7.472278 7.918983 8.302271 3.664352 1.792343 0.000000 2.914383 3.568159 5.245938 2.181917 3.454031 2.777346 4.752856 2.644772 1.094069 3.906888 2.172996 3.443929 2.811752 3.461081 5.716051 6.507227 3.702762 4.213436 4.320144 3.738550 4.911125 5.596598 0.000000 4.964386 5.191807 3.767436 3.441284 2.170944 4.728092 2.730776 5.986652 3.909340 1.096438 3.409344 2.169167 6.259527 7.184883 3.701471 4.905055 7.612009 8.390685 8.583284 4.753579 3.533604 2.319850 5.003312 0.000000 2.930467 6.063514 5.691127 3.945996 3.464753 5.478130 4.732948 6.321675 3.448663 2.190672 2.178760 1.093695 6.369485 7.447280 5.534814 7.035103 7.504870 8.437610 8.468339 5.921013 5.397378 4.687929 4.344223 2.512076 0.000000 5.086256 4.207151 4.198668 2.883967 3.860592 2.756894 4.600971 2.181612 3.025883 4.697459 4.053579 4.803110 1.096641 3.435454 4.338956 5.356331 2.174152 3.915832 3.441543 2.926401 4.997494 5.574861 2.898609 5.602993 5.745950 0.000000 6.790971 2.415428 5.643570 4.030920 5.200296 2.756925 5.508226 2.169305 4.430504 6.394770 5.791489 6.669344 3.429928 1.094788 6.770969 6.134690 3.915982 2.182987 3.445338 3.371763 4.961280 6.562487 3.968215 7.313170 7.720685 4.336646 0.000000 6.053992 5.117472 2.123570 3.372267 2.689146 4.006773 2.697972 4.866710 4.212811 3.088696 4.462112 4.000960 4.651835 6.240142 1.103191 3.406928 5.890018 7.213845 7.071946 3.486291 3.722398 3.031772 5.020605 3.261380 4.702535 3.758868 6.688695 0.000000 7.514460 5.872699 2.172605 4.610905 3.561008 5.088220 2.818067 6.177242 5.656091 3.880623 5.836601 5.084964 6.185806 7.449213 1.119774 2.784412 7.448248 8.530927 8.537432 4.358327 3.769323 2.617519 6.547459 3.571961 5.654267 5.400219 7.717419 1.799284 0.000000 7.714902 5.674322 2.119717 4.560809 4.012984 4.645922 3.418994 5.379875 5.608850 4.708245 6.105820 5.737847 5.167026 6.623709 1.104400 2.689529 6.268060 7.519242 7.372093 3.770490 4.210639 3.769400 6.274159 4.780091 6.473623 4.403626 7.048062 1.788702 1.800651 0.000000 8.965134 5.078910 2.121273 5.086609 4.613758 4.588463 3.409298 5.469826 6.429698 5.684130 7.210757 6.919997 5.771993 6.364155 2.676031 1.104442 6.869992 7.380792 7.611127 3.501112 3.582419 3.830730 7.015962 5.753270 7.789901 5.421702 6.468908 3.674837 3.096932 2.435476 0.000000 8.879049 5.208476 2.177921 5.152270 4.265442 5.001985 2.793642 6.234030 6.515469 5.100493 7.059224 6.480860 6.722052 7.164595 2.804725 1.119077 7.984156 8.365675 8.735856 4.081643 2.954074 2.713126 7.295332 4.890438 7.231837 6.314447 7.105671 3.817359 2.671304 3.145492 1.798102 0.000000 8.512772 3.830461 2.123073 4.459394 4.020809 3.834580 2.685889 4.970940 5.874840 5.216364 6.722829 6.477143 5.692183 5.679041 3.404856 1.104506 6.890127 6.884901 7.424064 2.898522 2.315148 3.198621 6.461883 5.354722 7.401028 5.558296 5.509752 4.229669 3.808152 3.673376 1.788844 1.800577 0.000000 5.517063 0.993078 4.632239 2.597374 3.454361 2.030251 3.896091 2.783856 3.145248 4.484590 4.249446 4.839306 4.093681 2.932031 5.812557 5.316379 5.143973 4.277206 5.223679 2.872161 3.288086 4.774904 3.208189 5.328223 5.842349 4.528384 2.450095 5.678862 6.540573 6.445843 6.024355 6.049030 4.762537 0.000000 6.382405 5.948013 6.527491 5.157922 6.304237 4.730885 7.036853 3.450144 4.945274 7.088898 5.936472 6.950833 2.174275 3.917584 6.639956 7.491843 1.095967 3.436838 2.180957 4.991215 7.302815 8.047744 4.321096 8.037658 7.803796 2.498070 5.011829 6.102520 7.722588 6.456603 7.346559 8.528304 7.587950 6.137750 0.000000 7.791846 4.855005 7.558599 5.879228 7.209535 4.739108 7.674729 3.447339 5.903240 8.314221 7.226724 8.346286 3.915247 2.176558 8.452386 8.091846 3.437133 1.096072 2.178468 5.281149 7.291993 8.774581 5.087798 9.316079 9.348369 5.011873 2.510878 8.252649 9.508445 8.506853 8.178777 9.154366 7.577560 4.810651 4.346013 0.000000 7.627096 6.202731 7.914062 6.314478 7.647178 5.473309 8.285142 3.944326 6.114798 8.601120 7.295683 8.470588 3.444047 3.446524 8.406938 8.651309 2.183257 2.181773 1.095787 5.895987 8.227445 9.381858 5.240267 9.619800 9.392940 4.346529 4.352964 8.029230 9.517457 8.274017 8.546932 9.750081 8.435271 6.254465 2.515948 2.514233 0.000000 0.3211665 0.2884166 0.1791122 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10686 LenP2D= 34270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1209.08044974226 -1209.17785553741 -0.097405795141 -1209.38161707597 -0.203761538561 -1209.38786575106 -0.006248675098 -1209.40627115294 -0.018405401873 -1209.40718655418 -0.000915401239 -1209.40722555618 -0.000039001999 -1209.40723669876 -0.000011142586 -1209.40729370595 -0.000057007184 -1209.40729365618 0.000000049765 -1209.40729407586 -0.000000419682 -1209.40729445280 -0.000000376935 -1209.40729447271 -0.000000019908 -1209.40729447356 -0.000000000852 -1209.40729447362 -0.000000000067 -1209.40729447366 -0.000000000035 -1209.40729447 16 1.205050802724e+03 -5.897187889753e+03 1.952492514007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83245890e-01 6.89633119e-01 -4.05911500e-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 17 8 7 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 -0.009020523 -0.043169513 -0.013820953 -0.002635496 -0.000161851 0.029250773 0.017075272 0.009669049 0.003592128 -0.001005990 0.009678255 -0.002038136 0.012865672 0.005797933 0.003016264 0.003052478 0.015539725 -0.000503669 -0.012526436 0.002528849 0.006021767 0.006842010 0.004303064 0.002659751 -0.004253708 0.001141968 0.002264110 0.002995100 0.002560706 0.001053192 0.004817693 0.021000023 0.007774945 0.006626964 -0.003691222 -0.003486217 0.005425910 0.002654342 -0.004657671 -0.000272960 -0.003745699 0.006982663 -0.016213772 -0.006048008 0.000654788 -0.015952631 -0.004472321 -0.002339823 0.001119329 0.003995460 -0.008366217 -0.008409629 -0.003727876 0.002486722 -0.009132094 0.000033318 -0.005735934 0.000217330 -0.011956216 -0.010626825 -0.000199543 0.002195768 -0.006147002 0.002441156 0.000641340 -0.003265172 -0.002575750 -0.001135923 -0.001049796 0.003425616 0.002021120 -0.000064929 0.001650200 -0.002426130 -0.001657981 0.002260990 0.000755377 -0.000014304 0.000121699 -0.000170534 0.003540556 0.000993777 -0.000721077 -0.000155882 0.010263901 0.003085325 0.002212680 -0.000665664 0.002282230 -0.000481179 0.000045164 0.001236660 -0.001515345 0.010546826 0.001007764 -0.000356244 0.000264934 -0.000773811 0.002306543 -0.000881286 -0.010315356 -0.001171325 0.000012579 0.002080918 -0.004965828 -0.004658398 -0.001813168 0.001660904 -0.004660721 0.000119513 -0.003057354 0.043169513 0.007753632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.42096375541 -1209.42098862057 -0.000024865157 -1209.42098675826 0.000001862303 -1209.42098917545 -0.000002417190 -1209.42098921135 -0.000000035892 -1209.42098922401 -0.000000012663 -1209.42098922449 -0.000000000485 -1209.42098922451 -0.000000000013 -1209.42098922453 -0.000000000019 -1209.42098922 9 1.204244573526e+03 -5.833939163792e+03 1.921388156577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97461 1.01032 1.08748 0.92799 1.80242 1.78545 1.79969 0.22733 0.22877 0.22806 0.91906 0.70178 0.87884 0.95521 0.64035 0.92733 1.13239 0.85939 0.94847 0.91774 1.34622 1.07475 1.00363 0.54038 0.29693 0.31788 1.15941 0.83093 0.83300 0.72886 1.19763 0.90093 0.90476 0.39750 0.09154 0.05765 1.17441 0.81373 0.75351 0.45192 0.90798 0.87942 0.79082 -0.12131 -0.08484 0.18677 1.17439 0.81384 0.75453 0.41329 0.91229 0.88539 0.78396 -0.19648 -0.05750 0.15269 1.17438 0.81379 0.72996 0.72393 0.89607 0.97730 0.69567 0.03917 0.23658 0.04741 1.17430 0.81406 0.72636 0.71752 0.92294 0.82268 0.89960 0.26068 0.04866 0.16371 1.17439 0.81386 0.75129 0.43889 0.90175 0.76553 0.91754 -0.14418 0.21773 -0.20742 1.17434 0.81390 0.74995 0.54991 0.94619 0.89172 0.79075 0.15514 0.04917 0.19924 1.17440 0.81401 0.75366 0.55132 0.93941 0.89024 0.78187 0.19558 0.09454 0.23476 1.17450 0.81393 0.74744 0.68351 0.95015 0.76380 0.81828 -0.01990 -0.00582 0.21441 1.17438 0.81407 0.75225 0.53392 0.91543 0.90506 0.79708 0.04009 0.09789 0.21397 1.17437 0.81401 0.74997 0.55463 0.93343 0.76595 0.91814 0.11139 0.24153 0.10769 1.17438 0.81404 0.74946 0.56342 0.90719 0.75772 0.94902 0.04245 0.24569 0.23403 1.17429 0.81434 0.73332 0.69236 0.90236 0.95259 0.82149 0.18962 0.22907 0.10970 1.17430 0.81433 0.73456 0.68513 0.93589 0.83081 0.90761 0.21784 0.12503 0.18971 1.17442 0.81414 0.75480 0.52794 0.91113 0.75475 0.93850 -0.03360 0.24568 0.14766 1.17442 0.81414 0.75509 0.52533 0.92672 0.75406 0.92150 0.10576 0.24620 -0.00028 1.17442 0.81417 0.75466 0.53805 0.92948 0.75855 0.91489 0.11697 0.24454 0.00092 0.50410 0.19870 0.51060 0.23220 0.51226 0.28537 0.50969 0.19738 0.51546 0.23884 0.51159 0.23171 0.51561 0.23754 0.51318 0.22495 0.51308 0.24299 0.50844 0.30353 0.51316 0.26174 0.51290 0.26146 0.50909 0.29875 0.51283 0.24976 0.48736 0.17700 0.51625 0.25744 0.51620 0.25899 0.51595 0.25602 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 Cl O N 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 -0.062529 -0.437761 -0.102217 0.247589 0.363598 -0.334276 -0.550508 0.370611 -0.320312 -0.429788 -0.140308 -0.244130 -0.371110 -0.437413 -0.619123 -0.615197 -0.235426 -0.222920 -0.246648 0.297207 0.257204 0.202365 0.292931 0.245698 0.256700 0.246847 0.261873 0.243922 0.188034 0.225104 0.225636 0.192159 0.237408 0.335632 0.226316 0.224802 0.228032 0.00000 5.61925663e-01 6.46694685e-01 -4.62748608e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4283 1.6437 -0.1176 2.1807 -105.3793 -124.7282 -118.7509 6.4871 0.4986 -5.0732 10.9068 -8.4421 -2.4648 6.4871 0.4986 -5.0732 -51.4311 110.2629 50.2846 1.2900 10.8319 13.7951 -32.8706 18.1676 31.1362 4.9986 -3790.8917 -3290.5049 -974.4439 -30.7429 -29.6346 29.8608 -364.9828 -4.1054 -380.1038 -1265.3957 -825.8274 -717.9165 -92.9588 -15.1193 8.4203 0 -1209.4209892 5.212E-9 2.243E-5 8.1089567,-6.2764679,-1.8324887,4.8230272,0.3706644,-3.7718238 C01 [X(C16H18Cl1N1O1)] 0.5619257 0.6466947 -0.0462749 @ -0.000019867 -0.000079679 -0.000027127 0.000058875 0.000006837 -0.000002254 0.000042037 0.000036925 0.000012838 0.000028620 0.000051426 -0.000008170 0.000013624 -0.000009785 -0.000017926 -0.000053342 -0.000018672 0.000007485 -0.000031102 -0.000028891 -0.000003743 0.000026267 -0.000023471 -0.000015272 -0.000019264 -0.000042090 -0.000002766 -0.000021830 -0.000000840 0.000023098 0.000022144 0.000131349 0.000053038 -0.000002464 -0.000035004 -0.000010306 -0.000009844 -0.000011142 0.000000141 0.000006587 0.000018805 -0.000001262 -0.000036588 -0.000005832 -0.000005639 -0.000016882 0.000000722 -0.000010172 0.000004768 0.000009473 0.000005478 -0.000003441 0.000006030 -0.000008523 0.000000127 0.000003692 0.000003350 -0.000011787 -0.000000017 -0.000002971 0.000011557 -0.000009665 0.000012303 -0.000006521 0.000006785 -0.000001120 -0.000000563 0.000007588 -0.000011121 0.000002445 -0.000002319 -0.000000634 -0.000002497 0.000003144 0.000003705 0.000001394 -0.000006636 0.000002069 -0.000006231 -0.000001839 0.000002511 0.000008086 -0.000002998 0.000003744 0.000014481 -0.000000766 -0.000001633 0.000012161 -0.000003152 0.000000159 0.000010164 -0.000000710 0.000001357 0.000005887 0.000002412 0.000004894 0.000004066 0.000002569 0.000001415 -0.000036918 -0.000010136 -0.000000503 0.000000814 0.000002496 -0.000000131 0.000002079 0.000003000 -0.000003214 0.000002957 0.000000392 -0.000003100 257.63029999999986 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264970 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2296.inp" -scrdir="/scratch/" chk=000264970-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 000264970 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 35 16 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000064 0.119298 0.028331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.803360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.8854272401 234 540 234 73 73 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 37 37 37 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 0 257.63029999999986 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013180 0.000000 6.934238 3.845050 0.000000 4.118819 2.456933 3.180071 0.000000 4.647491 3.180594 2.515088 1.428954 0.000000 5.352505 1.488344 3.169395 1.534306 2.560121 0.000000 6.171062 3.311183 1.488465 2.574483 1.524699 2.975820 0.000000 5.520653 2.506812 4.346352 2.594479 3.871492 1.529909 4.426839 0.000000 2.793692 3.388119 4.503178 1.416784 2.459737 2.566028 3.866728 2.996732 0.000000 4.104464 4.418309 3.578376 2.448660 1.414207 3.852216 2.543008 5.021384 2.812904 0.000000 1.827474 4.561992 5.148975 2.441469 2.820043 3.852830 4.343756 4.391391 1.406624 2.416232 0.000000 2.795404 5.012141 4.803613 2.852316 2.472423 4.384612 3.858352 5.257927 2.458539 1.414429 1.405127 0.000000 5.399360 3.829859 4.687429 3.121302 4.323752 2.557890 5.010953 1.420256 3.233203 5.294606 4.464346 5.378457 0.000000 6.357278 2.832544 5.484804 3.769425 5.054599 2.564110 5.508553 1.415751 4.037696 6.214717 5.430260 6.397197 2.440377 0.000000 6.991394 5.113045 1.477231 3.843984 3.062276 4.174945 2.471491 5.146489 4.922311 3.682338 5.308212 4.806421 5.103255 6.431001 0.000000 8.346296 4.415832 1.478689 4.442810 3.812404 4.087942 2.455923 5.216137 5.829859 4.872806 6.545018 6.172134 5.696041 6.134582 2.454573 0.000000 6.128086 4.965752 6.006795 4.480477 5.720810 3.859360 6.412819 2.460666 4.370228 6.629957 5.527981 6.571898 1.411219 2.821646 6.349077 6.924080 0.000000 6.982615 4.245732 6.652244 4.954264 6.292875 3.865227 6.811910 2.458553 4.992885 7.386149 6.331489 7.427775 2.819205 1.414515 7.462545 7.294709 2.441690 0.000000 6.883107 5.139081 6.881203 5.248628 6.578622 4.377585 7.203715 2.848542 5.136714 7.570803 6.378797 7.509230 2.450501 2.452373 7.434393 7.646976 1.415231 1.412709 0.000000 6.170136 2.045369 2.307672 2.140500 2.657445 1.105731 2.549207 2.158454 3.394708 4.049219 4.555854 4.846192 2.913970 3.184054 3.413762 3.088991 4.210391 4.405338 4.824257 0.000000 6.593851 2.650523 2.100564 2.817150 2.152158 2.809534 1.106402 4.316393 4.149775 3.274221 4.802424 4.484611 5.179501 5.167403 3.397182 2.563809 6.545807 6.539504 7.137002 2.447710 0.000000 6.600497 4.276378 2.164592 3.475000 2.164651 4.066494 1.119724 5.526617 4.617662 2.600247 4.807356 4.010285 6.066692 6.605298 2.737261 2.830543 7.472279 7.918983 8.302272 3.664353 1.792343 0.000000 2.914383 3.568159 5.245938 2.181917 3.454031 2.777346 4.752856 2.644772 1.094069 3.906888 2.172996 3.443929 2.811753 3.461081 5.716051 6.507228 3.702763 4.213436 4.320144 3.738550 4.911125 5.596598 0.000000 4.964386 5.191808 3.767437 3.441284 2.170944 4.728093 2.730776 5.986652 3.909340 1.096438 3.409344 2.169167 6.259527 7.184882 3.701472 4.905055 7.612010 8.390685 8.583285 4.753580 3.533605 2.319851 5.003312 0.000000 2.930466 6.063513 5.691127 3.945996 3.464753 5.478130 4.732948 6.321675 3.448663 2.190672 2.178760 1.093694 6.369485 7.447279 5.534814 7.035103 7.504870 8.437610 8.468339 5.921013 5.397378 4.687929 4.344222 2.512075 0.000000 5.086256 4.207151 4.198669 2.883967 3.860592 2.756894 4.600972 2.181611 3.025884 4.697459 4.053579 4.803110 1.096641 3.435453 4.338956 5.356331 2.174152 3.915831 3.441543 2.926401 4.997495 5.574862 2.898610 5.602994 5.745950 0.000000 6.790972 2.415428 5.643570 4.030921 5.200297 2.756925 5.508226 2.169305 4.430504 6.394770 5.791488 6.669344 3.429928 1.094787 6.770969 6.134690 3.915981 2.182986 3.445337 3.371763 4.961281 6.562487 3.968215 7.313170 7.720685 4.336646 0.000000 6.053992 5.117472 2.123571 3.372267 2.689146 4.006774 2.697972 4.866709 4.212811 3.088695 4.462112 4.000960 4.651836 6.240142 1.103191 3.406929 5.890018 7.213845 7.071947 3.486292 3.722398 3.031772 5.020605 3.261379 4.702535 3.758869 6.688695 0.000000 7.514460 5.872700 2.172606 4.610905 3.561008 5.088220 2.818067 6.177242 5.656091 3.880622 5.836601 5.084964 6.185806 7.449213 1.119774 2.784413 7.448249 8.530927 8.537432 4.358328 3.769323 2.617519 6.547460 3.571961 5.654267 5.400220 7.717420 1.799284 0.000000 7.714903 5.674322 2.119718 4.560809 4.012984 4.645923 3.418994 5.379875 5.608850 4.708245 6.105820 5.737848 5.167026 6.623710 1.104399 2.689529 6.268061 7.519243 7.372093 3.770490 4.210639 3.769400 6.274160 4.780091 6.473623 4.403627 7.048063 1.788702 1.800651 0.000000 8.965134 5.078910 2.121272 5.086609 4.613758 4.588463 3.409298 5.469826 6.429697 5.684130 7.210757 6.919997 5.771993 6.364155 2.676031 1.104442 6.869992 7.380791 7.611127 3.501111 3.582419 3.830730 7.015962 5.753271 7.789901 5.421702 6.468907 3.674837 3.096933 2.435476 0.000000 8.879049 5.208476 2.177920 5.152270 4.265442 5.001985 2.793642 6.234029 6.515469 5.100493 7.059223 6.480860 6.722052 7.164595 2.804725 1.119077 7.984156 8.365675 8.735856 4.081642 2.954073 2.713126 7.295332 4.890438 7.231837 6.314447 7.105671 3.817359 2.671304 3.145492 1.798103 0.000000 8.512773 3.830461 2.123073 4.459394 4.020808 3.834580 2.685888 4.970940 5.874839 5.216363 6.722828 6.477143 5.692183 5.679041 3.404856 1.104506 6.890127 6.884901 7.424064 2.898521 2.315148 3.198621 6.461883 5.354722 7.401028 5.558296 5.509752 4.229669 3.808152 3.673376 1.788843 1.800577 0.000000 5.517064 0.993078 4.632239 2.597374 3.454361 2.030250 3.896091 2.783856 3.145247 4.484590 4.249445 4.839305 4.093680 2.932030 5.812557 5.316379 5.143973 4.277206 5.223679 2.872161 3.288086 4.774904 3.208188 5.328223 5.842349 4.528383 2.450095 5.678861 6.540573 6.445843 6.024355 6.049029 4.762537 0.000000 6.382404 5.948012 6.527491 5.157922 6.304237 4.730885 7.036853 3.450144 4.945274 7.088897 5.936472 6.950833 2.174275 3.917584 6.639956 7.491843 1.095967 3.436838 2.180956 4.991215 7.302815 8.047744 4.321096 8.037658 7.803795 2.498069 5.011828 6.102520 7.722589 6.456603 7.346559 8.528303 7.587950 6.137749 0.000000 7.791847 4.855004 7.558598 5.879228 7.209535 4.739107 7.674730 3.447339 5.903240 8.314221 7.226724 8.346285 3.915247 2.176558 8.452386 8.091846 3.437133 1.096072 2.178468 5.281149 7.291993 8.774581 5.087798 9.316079 9.348369 5.011873 2.510877 8.252649 9.508445 8.506853 8.178776 9.154365 7.577560 4.810651 4.346013 0.000000 7.627096 6.202731 7.914062 6.314478 7.647178 5.473309 8.285143 3.944326 6.114798 8.601120 7.295683 8.470588 3.444047 3.446525 8.406938 8.651309 2.183257 2.181774 1.095787 5.895987 8.227445 9.381858 5.240268 9.619800 9.392940 4.346529 4.352964 8.029230 9.517457 8.274018 8.546932 9.750081 8.435271 6.254465 2.515948 2.514234 0.000000 C16H18ClNO 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 0 257.63029999999986 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,12,9,7,8,5,11,4,6,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37ClONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s6;s4;s5;s1s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3211665 0.2884166 0.1791122 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= 11935 NPrTT= 59792 LenC2= 10686 LenP2D= 34270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1209.11915375453 -1209.20100421485 -0.081850460313 -1209.39117062659 -0.190166411747 -1209.40086362362 -0.009692997025 -1209.41952834635 -0.018664722734 -1209.42072452350 -0.001196177147 -1209.42077945349 -0.000054929993 -1209.42079023931 -0.000010785820 -1209.42096137969 -0.000171140381 -1209.42096028432 0.000001095375 -1209.42096182596 -0.000001541639 -1209.42096192903 -0.000000103077 -1209.42096194097 -0.000000011931 -1209.42096194173 -0.000000000762 -1209.42096194188 -0.000000000152 -1209.42096194183 0.000000000047 -1209.42096194 16 1.204244819948e+03 -5.833939589935e+03 1.921388380806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500988. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.90D+02 6.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 7.40D+01 1.48D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.79D-01 1.34D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.45D-04 1.12D-03. 75 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.63D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.97D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.35D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.801 -3.020 198.305 1.040 13.831 144.309 401.729 -9.062 337.861 5.824 47.925 274.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3207.500S Mon Mar 5 18:45:30 2018 -100.70199 -18.76450 -13.99877 -9.96931 -9.95415 -9.92728 -9.92724 -9.92415 -9.92364 -9.91995 -9.91969 -9.91407 -9.91360 -9.91268 -9.90547 -9.90497 -9.90429 -9.90342 -9.90122 -9.18101 -7.00671 -6.99309 -6.99272 -0.92968 -0.84321 -0.81133 -0.77616 -0.76515 -0.71227 -0.69370 -0.68002 -0.67171 -0.64045 -0.63022 -0.61357 -0.56040 -0.54998 -0.54240 -0.52487 -0.51896 -0.46974 -0.46217 -0.44445 -0.43476 -0.42644 -0.41440 -0.40894 -0.40429 -0.39916 -0.39493 -0.38722 -0.37131 -0.36723 -0.36424 -0.35265 -0.35188 -0.34654 -0.33122 -0.32645 -0.32339 -0.31926 -0.31175 -0.30631 -0.29772 -0.28683 -0.27929 -0.26762 -0.24463 -0.22875 -0.22378 -0.21915 -0.21665 -0.16965 -0.05969 -0.05268 -0.03641 -0.03425 -0.01448 0.04549 0.06397 0.08128 0.09218 0.09686 0.10111 0.10539 0.11343 0.11594 0.13175 0.13292 0.13498 0.13955 0.14294 0.14482 0.15160 0.15452 0.15699 0.16619 0.16933 0.17178 0.18045 0.19141 0.19447 0.20615 0.21075 0.21719 0.21954 0.23415 0.24488 0.25242 0.25561 0.26541 0.27178 0.27590 0.27956 0.28697 0.29453 0.30094 0.30506 0.31206 0.32359 0.32668 0.33173 0.33348 0.34292 0.34756 0.35533 0.35748 0.36694 0.37075 0.37640 0.37989 0.38322 0.38899 0.40032 0.40111 0.40745 0.41150 0.41860 0.42574 0.43407 0.44090 0.44657 0.44889 0.45779 0.46594 0.48423 0.49280 0.50759 0.51116 0.53637 0.54931 0.54995 0.56871 0.59765 0.60212 0.61403 0.62108 0.62888 0.63661 0.64531 0.65998 0.66681 0.68121 0.68874 0.69559 0.71372 0.72366 0.75580 0.78090 0.78538 0.80910 0.82846 0.83739 0.85339 0.87483 0.89374 0.90809 0.91649 0.93687 0.94970 0.95117 0.96856 0.97985 0.98852 1.00172 1.00648 1.04299 1.04376 1.05637 1.07402 1.08214 1.11067 1.11919 1.12223 1.13759 1.14179 1.15745 1.18138 1.19667 1.22229 1.25826 1.26368 1.29699 1.32319 1.34883 1.37382 1.44571 1.46700 1.49349 1.52732 1.78411 5.87669 5.90954 5.91339 8.81744 22.28797 22.38040 22.51817 22.53704 22.55356 22.55902 22.58726 22.59673 22.64183 22.65730 22.68451 22.68944 22.70299 22.72226 22.78115 22.79595 31.51529 41.53665 217.72029 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 Cl O N 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 -0.062465 -0.437798 -0.102233 0.247661 0.363203 -0.334009 -0.550361 0.370304 -0.320374 -0.429587 -0.140362 -0.244136 -0.371055 -0.437238 -0.619139 -0.614899 -0.235389 -0.222909 -0.246628 0.297151 0.257222 0.202317 0.292958 0.245666 0.256685 0.246833 0.261759 0.243936 0.188073 0.225098 0.225525 0.192083 0.237354 0.335631 0.226301 0.224794 0.228025 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 Cl O N C C C C C C C C C C C C C C C C -0.062465 -0.102167 -0.102233 0.247661 0.363203 -0.036858 -0.090822 0.370304 -0.027415 -0.183921 -0.140362 0.012549 -0.124222 -0.175478 0.037969 0.040062 -0.009087 0.001884 -0.018603 0.00000 6.56845991e-01 -5.04716954e-01 2.22536848e-01 2.27800855e+02 -3.02009147e+00 1.98304804e+02 1.04049832e+00 1.38305280e+01 1.44308643e+02 -6.6507 -4.3943 -0.0005 -0.0005 0.0007 7.7105 26.9773 32.3969 47.9155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8633 32.3758 47.9120 56.9927 67.9472 73.8448 117.6542 154.0630 172.4530 199.7959 220.6005 236.8821 244.5725 276.3785 287.6176 292.9920 338.6878 347.8107 369.5066 405.4858 408.1087 415.6631 422.6754 444.1884 460.1327 501.1666 573.1085 611.6274 616.3856 640.3855 660.1347 707.2485 726.4023 745.9918 800.9442 817.4504 819.2836 842.2894 860.9794 883.1774 908.3667 931.9214 939.8472 954.3865 978.7685 983.4317 989.9984 998.6896 1018.7943 1028.2911 1035.5520 1079.4429 1081.3956 1088.2042 1102.0802 1136.3589 1167.2759 1171.2562 1171.8159 1186.4229 1199.8149 1205.5404 1234.8291 1250.7734 1257.9456 1274.3745 1305.7172 1314.0056 1363.0608 1375.4210 1377.8635 1393.4131 1398.8214 1417.5436 1434.8974 1442.4893 1461.6281 1466.1855 1470.3702 1476.1227 1479.6968 1481.9150 1488.1614 1575.1593 1590.6927 1598.8696 1613.4668 2852.0545 2856.6976 2873.1552 3001.9905 3022.7787 3024.0339 3030.4513 3082.1673 3089.0766 3119.7438 3126.6267 3127.3625 3140.2695 3152.5644 3158.6805 3164.6839 3170.4581 3526.4798 4.2949 3.9489 4.5008 3.3911 4.6548 4.3181 5.0467 4.7759 5.6540 3.6107 2.2047 1.1839 1.6348 4.9613 4.0801 3.0696 2.7139 2.4827 1.4589 3.2789 2.7192 3.6774 3.0275 3.2909 3.6393 3.5428 4.5970 5.9711 6.3824 4.2028 6.0155 2.1702 3.0490 2.2837 2.3500 3.4887 3.2981 1.9559 1.2528 3.9692 1.5298 1.5460 4.5141 1.4081 1.7255 1.5925 3.5256 1.3435 2.3850 2.1542 1.5551 2.1175 1.5951 1.2546 2.1539 1.4598 1.9937 1.2838 1.2918 1.1340 1.7773 1.7305 2.3314 1.7901 1.9543 1.5935 1.3795 1.3571 1.5293 3.2996 4.5159 2.2806 1.6957 1.1429 2.1665 1.1816 1.0479 1.1385 2.0697 1.0541 1.2426 1.8886 1.0689 7.5339 6.2320 7.0243 6.0630 1.0692 1.0567 1.0577 1.0847 1.0849 1.0755 1.0732 1.1015 1.1011 1.0852 1.0898 1.0875 1.0928 1.0948 1.0918 1.1008 1.0955 1.0661 0.0018 0.0024 0.0061 0.0065 0.0127 0.0139 0.0412 0.0668 0.0991 0.0849 0.0632 0.0391 0.0576 0.2233 0.1989 0.1553 0.1834 0.1770 0.1174 0.3176 0.2668 0.3743 0.3187 0.3826 0.4540 0.5243 0.8896 1.3161 1.4287 1.0155 1.5445 0.6396 0.9479 0.7488 0.8882 1.3735 1.3043 0.8176 0.5472 1.8241 0.7437 0.7911 2.3493 0.7557 0.9739 0.9075 2.0359 0.7895 1.4585 1.3421 0.9826 1.4537 1.0990 0.8754 1.5414 1.1106 1.6005 1.0376 1.0451 0.9404 1.5075 1.4818 2.0945 1.6500 1.8221 1.5247 1.3857 1.3806 1.6741 3.6778 5.0513 2.6089 1.9549 1.3531 2.6281 1.4486 1.3190 1.4420 2.6364 1.3532 1.6030 2.4437 1.3947 11.0134 9.2907 10.5799 9.2995 5.1241 5.0810 5.1445 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