Gaussian 09 GINC-KIMIK2028 CBGUSER 000104127 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 415.58319999999975 0 1 AuxInfo=1/0/N:20,21,25,26,23,17,18,22,15,24,19,10,11,16,9,7,8,14,12,13,1,2,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:38BrClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s3s7s10;s4s8s11;s6s8;s9;s1s14s15;s10;s11;s5;s17;s18s20;s19;s19;s2s22;s23;s24s25;s15;s5;s17;s18;s20;s21;s6;s6;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8345.inp" -scrdir="/scratch/" chk=000104127.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104127 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 79 35 16 16 14 14 12 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 78.9183361 34.9688527 15.9949146 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 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 3 3 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 16 24 12 13 9 19 28 14 33 34 8 9 12 13 14 15 11 12 17 13 18 16 16 27 20 29 21 30 22 23 21 31 32 24 35 25 36 26 26 37 38 1.9015 1.7211 1.2246 1.2245 1.4139 1.406 1.0155 1.4168 1.0118 1.0095 1.3965 1.4001 1.4772 1.4772 1.4 1.3952 1.3964 1.4772 1.4 1.4771 1.4001 1.395 1.3935 1.0875 1.3953 1.0867 1.3953 1.0866 1.3971 1.3971 1.3935 1.0862 1.0861 1.3948 1.0875 1.3948 1.0872 1.3949 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 14 14 33 8 8 9 7 7 13 5 5 7 11 11 12 10 10 13 3 3 7 4 4 8 6 6 8 9 9 16 1 1 14 10 10 20 11 11 21 5 5 22 17 17 21 18 18 20 19 19 24 19 19 25 2 2 22 23 23 26 24 24 25 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 28 28 33 34 34 9 12 12 13 14 14 7 15 15 12 17 17 13 18 18 7 10 10 8 11 11 8 16 16 16 27 27 14 15 15 20 29 29 21 30 30 22 23 23 21 31 31 20 32 32 24 35 35 25 36 36 22 26 26 26 37 37 25 38 38 132.5272 113.6873 113.7163 119.3568 121.2986 119.3446 119.9152 120.4801 119.6047 120.475 119.914 119.611 123.1279 116.8923 119.9798 120.4754 119.9229 119.6017 120.486 119.9157 119.5982 122.3464 118.6123 119.0412 122.6016 118.3562 119.0422 121.6947 118.3158 119.9895 120.1023 120.9213 118.9467 122.2074 117.6934 120.0993 119.9791 121.4853 118.5356 119.9785 121.5035 118.5181 120.1928 120.1262 119.681 120.1034 119.9452 119.9513 120.1003 119.944 119.9556 120.1579 120.7387 119.0831 120.1611 120.5774 119.2615 120.0236 119.9757 120.0007 119.9974 119.9967 120.0059 120.002 120.8123 119.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 28 28 9 9 28 28 33 33 34 34 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 13 13 5 5 7 7 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 6 6 8 8 9 9 27 27 10 10 29 29 11 11 30 30 5 5 23 23 5 5 22 22 17 17 31 31 19 19 35 35 19 19 36 36 2 2 22 22 23 23 37 37 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 9 19 19 19 19 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 15 7 15 22 23 22 23 8 16 8 16 13 14 13 14 5 15 5 15 3 10 3 10 4 11 4 11 6 16 6 16 16 27 16 27 13 18 13 18 3 7 3 7 20 29 20 29 4 8 4 8 21 30 21 30 1 15 1 15 1 14 1 14 21 31 21 31 20 32 20 32 24 35 24 35 25 36 25 36 18 32 18 32 2 26 2 26 26 37 26 37 25 38 25 38 24 38 24 38 -149.9927 30.0513 33.2871 -146.6688 29.9112 -150.047 -153.3694 26.6724 -179.9749 0.0289 -0.0284 179.9754 179.9904 -0.0001 -0.0013 -179.9918 -179.9574 -0.0028 0.0343 179.989 -179.9247 0.0058 0.0836 -179.9859 179.9912 -0.0025 -0.0183 179.9881 -179.9961 0.0001 0.0133 -179.9905 179.9631 1.9677 0.0057 -177.9897 0.0029 179.9846 -179.9842 -0.0025 179.9265 -0.0066 -0.0863 179.9805 -0.0059 179.9934 -179.9931 0.0062 -179.9923 0.0017 0.026 -179.9801 0.0084 -179.9923 179.9902 -0.0104 -0.0072 179.9991 179.9965 0.0028 -179.9997 -0.0057 -1.9649 178.0291 0.0084 -179.9944 -179.9908 0.0064 -0.0058 -180.0 179.9948 0.0006 -179.9724 1.6816 -0.014 -178.36 179.9724 0.0293 0.014 -179.9291 -0.0026 179.9916 -179.9998 -0.0056 -179.9312 0.0126 -1.5579 178.386 -0.0126 -179.9887 179.9312 -0.0448 179.9327 -0.0445 -0.0112 -179.9884 0.0112 179.9887 179.9872 -0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16836 NPrTT= 86057 LenC2= 14064 LenP2D= 44261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 1.13D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00581 0.01088 0.01242 0.01469 0.01576 0.01626 0.01681 0.01715 0.01772 0.01846 0.01863 0.01882 0.01944 0.01979 0.02040 0.02113 0.02118 0.02120 0.02131 0.02139 0.02144 0.02148 0.02155 0.02156 0.02156 0.02158 0.02158 0.02159 0.02159 0.02165 0.02168 0.02602 0.03746 0.05943 0.06847 0.13724 0.15409 0.15630 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16015 0.16047 0.16157 0.18006 0.20504 0.21643 0.22000 0.22226 0.22651 0.23368 0.23531 0.23877 0.24395 0.24436 0.24507 0.24976 0.24990 0.24997 0.24999 0.25001 0.25119 0.28401 0.29760 0.32013 0.33818 0.34056 0.34719 0.35107 0.35111 0.35140 0.35166 0.35200 0.35240 0.35262 0.35267 0.35602 0.37561 0.38163 0.40573 0.41901 0.41939 0.42182 0.42518 0.42709 0.43618 0.44550 0.44915 0.45291 0.45611 0.45671 0.45746 0.45970 0.46043 0.46165 0.46241 0.46349 0.46487 0.46596 0.47364 0.50477 0.66048 0.82047 0.90057 0.92496 RFO step: Lambda=-1.68748393D-06. 1 2 3 0.00226577 0.00000336 0.00000000 0.00000122 0.00000060 0.00000060 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 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 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 3.70819 3.45104 2.46171 2.45137 2.62235 2.67243 1.99680 2.58326 1.92616 1.96290 2.73251 2.72306 2.77607 2.78173 2.72581 2.71453 2.69179 2.79661 2.68213 2.80466 2.68086 2.72720 2.61498 2.06247 2.65870 2.06729 2.65936 2.06738 2.69145 2.69050 2.68488 2.06985 2.06993 2.65500 2.06499 2.66164 2.06935 2.66016 2.67541 2.06918 2.06556 2.25375 1.94038 2.08536 2.09934 2.01792 2.16585 2.09246 2.10173 2.08896 2.10564 2.10687 2.07065 2.09254 2.11701 2.07213 2.10531 2.09010 2.08777 2.11009 2.08880 2.08429 2.12749 2.08015 2.07550 2.13564 2.08024 2.06730 2.12368 2.11802 2.04139 2.10556 2.08758 2.08919 2.07281 2.06440 2.14591 2.09765 2.06137 2.12417 2.09826 2.06065 2.12427 2.14391 2.05695 2.08019 2.09555 2.09461 2.09302 2.09601 2.09439 2.09278 2.07412 2.11432 2.09321 2.09957 2.08069 2.10287 2.06204 2.07566 2.14537 2.11341 2.08843 2.08128 2.05320 2.11092 2.11904 -2.93569 0.26544 0.11163 -2.97042 0.57716 -2.63518 -2.46344 0.60742 -3.13117 -0.00429 -0.00213 3.12475 -3.11275 0.02213 0.03755 -3.11076 3.13695 -0.06266 -0.01328 3.07029 3.08636 -0.04530 -0.04655 3.10498 3.12756 -0.00975 -0.00745 3.13842 -3.12755 0.02814 0.00746 -3.12004 3.13559 0.03864 0.05286 -3.04409 0.00153 3.13885 -3.13637 0.00095 -3.10611 0.02582 0.03180 -3.11945 -0.00295 3.13963 -3.14089 0.00169 3.13589 -0.00985 -0.00144 3.13601 0.00148 -3.13978 3.13886 -0.00240 -0.03771 3.11621 3.08983 -0.03943 -3.13048 -0.00116 -0.03357 3.09575 0.00252 -3.13950 -3.14009 0.00107 -0.00192 3.14041 3.13933 -0.00153 3.10236 0.02027 0.03240 -3.04968 -3.09222 0.06025 -0.01871 3.13377 -0.00009 3.14077 -3.14125 -0.00039 3.13824 -0.02003 -0.06213 3.06279 -0.00857 -3.13717 3.12200 -0.00660 3.11803 -0.01683 -0.00676 3.14156 0.02117 -3.12719 -3.13336 0.00146 0.00007 0.00008 -0.00029 0.00003 0.00000 -0.00001 -0.00017 0.00006 -0.00002 0.00011 -0.00003 0.00006 -0.00001 0.00004 0.00019 -0.00006 -0.00018 -0.00014 -0.00002 -0.00013 -0.00001 0.00000 -0.00023 0.00000 -0.00013 -0.00001 -0.00013 -0.00001 -0.00012 -0.00014 -0.00010 -0.00005 -0.00005 -0.00018 -0.00002 -0.00006 -0.00005 -0.00003 -0.00010 -0.00003 -0.00006 -0.00020 0.00010 0.00008 0.00002 -0.00002 0.00000 -0.00001 -0.00007 0.00008 -0.00007 -0.00007 0.00015 0.00025 -0.00029 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00009 0.00009 0.00018 -0.00025 0.00007 0.00018 -0.00015 -0.00003 -0.00001 -0.00004 0.00005 -0.00014 0.00005 0.00009 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00014 0.00007 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00008 -0.00010 -0.00006 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00006 -0.00002 0.00005 -0.00002 0.00005 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 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0.00024 -0.00057 0.00036 0.00026 -0.00005 -0.00006 0.00011 -0.00005 -0.00005 0.00010 -0.00002 -0.00041 0.00046 -0.00022 0.00016 0.00005 0.00014 0.00002 -0.00016 0.00003 -0.00002 -0.00001 0.00013 -0.00024 0.00011 -0.00149 -0.00100 -0.00228 -0.00179 0.00328 0.00401 0.00417 0.00490 -0.00018 0.00037 -0.00057 -0.00001 0.00132 0.00062 0.00106 0.00037 0.00005 -0.00044 0.00030 -0.00018 0.00054 -0.00217 0.00028 -0.00243 0.00027 0.00069 0.00096 0.00137 0.00033 -0.00020 -0.00035 -0.00088 -0.00066 0.00040 -0.00020 0.00087 0.00023 0.00050 -0.00061 -0.00033 -0.00111 0.00153 -0.00027 0.00237 0.00017 0.00011 -0.00066 -0.00072 -0.00094 -0.00134 -0.00121 -0.00162 0.00025 0.00012 0.00053 0.00039 -0.00091 -0.00100 -0.00037 -0.00046 0.00058 0.00067 -0.00049 -0.00041 0.00007 0.00013 0.00013 0.00019 -0.00001 -0.00004 0.00013 0.00011 0.00040 -0.00028 -0.00034 -0.00102 -0.00057 0.00024 0.00009 0.00091 -0.00015 -0.00013 -0.00021 -0.00019 -0.00001 0.00007 0.00063 0.00071 0.00045 0.00015 -0.00037 -0.00067 0.00054 0.00001 0.00046 -0.00007 -0.00071 -0.00018 -0.00042 0.00012 0.00053 0.00027 -0.00017 0.00009 0.00005 0.00014 -0.00045 0.00041 -0.00004 0.00028 0.00003 0.00023 -0.00013 0.00000 0.00048 -0.00004 -0.00035 -0.00032 -0.00003 -0.00027 -0.00001 0.00026 -0.00050 -0.00003 -0.00024 0.00000 -0.00024 -0.00002 -0.00013 -0.00029 -0.00020 -0.00013 -0.00012 -0.00042 -0.00007 -0.00011 -0.00014 0.00001 -0.00023 -0.00005 -0.00017 -0.00051 -0.00002 0.00033 0.00010 0.00010 -0.00021 0.00007 -0.00022 0.00015 -0.00017 -0.00010 0.00027 0.00055 -0.00055 0.00000 -0.00009 0.00000 0.00010 -0.00003 -0.00006 0.00009 -0.00011 -0.00011 0.00025 0.00051 -0.00069 0.00017 0.00062 -0.00031 -0.00031 -0.00008 -0.00017 0.00021 -0.00058 0.00019 0.00039 0.00004 -0.00021 0.00018 0.00005 -0.00025 0.00020 -0.00024 0.00010 0.00020 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00004 -0.00018 -0.00009 0.00029 -0.00005 0.00007 -0.00002 -0.00002 -0.00009 0.00012 -0.00006 -0.00002 0.00008 -0.00001 -0.00017 0.00018 -0.00023 -0.00015 -0.00281 -0.00273 -0.00027 0.00082 0.00251 0.00360 -0.00002 0.00063 -0.00036 0.00028 0.00126 0.00067 0.00085 0.00025 -0.00042 -0.00052 -0.00001 -0.00011 0.00094 -0.00257 0.00053 -0.00298 0.00023 0.00135 0.00082 0.00194 0.00055 -0.00007 -0.00004 -0.00065 -0.00031 0.00074 -0.00025 0.00080 0.00013 0.00030 -0.00036 -0.00020 -0.00133 0.00209 -0.00084 0.00258 -0.00001 -0.00008 -0.00050 -0.00056 -0.00077 -0.00185 -0.00093 -0.00202 0.00027 0.00017 0.00043 0.00033 -0.00087 -0.00136 -0.00025 -0.00074 0.00042 0.00091 -0.00063 -0.00015 0.00014 0.00024 0.00021 0.00031 -0.00014 -0.00007 -0.00003 0.00004 0.00072 0.00037 -0.00038 -0.00073 -0.00090 -0.00025 0.00013 0.00079 -0.00007 -0.00014 -0.00016 -0.00024 -0.00003 0.00017 0.00030 0.00050 0.00035 0.00002 -0.00031 -0.00064 0.00050 0.00006 0.00030 -0.00014 -0.00056 -0.00012 -0.00023 0.00021 3.70872 3.45131 2.46154 2.45146 2.62240 2.67257 1.99635 2.58367 1.92612 1.96318 2.73253 2.72329 2.77594 2.78173 2.72629 2.71449 2.69144 2.79629 2.68210 2.80439 2.68086 2.72746 2.61448 2.06243 2.65845 2.06728 2.65912 2.06736 2.69131 2.69022 2.68468 2.06973 2.06981 2.65458 2.06492 2.66153 2.06920 2.66017 2.67518 2.06913 2.06540 2.25324 1.94036 2.08569 2.09943 2.01803 2.16565 2.09253 2.10151 2.08911 2.10547 2.10677 2.07092 2.09309 2.11646 2.07213 2.10522 2.09010 2.08786 2.11006 2.08874 2.08438 2.12738 2.08004 2.07575 2.13615 2.07955 2.06747 2.12430 2.11772 2.04109 2.10548 2.08741 2.08940 2.07224 2.06459 2.14630 2.09768 2.06115 2.12435 2.09832 2.06040 2.12447 2.14367 2.05706 2.08039 2.09553 2.09458 2.09308 2.09600 2.09436 2.09282 2.07394 2.11424 2.09349 2.09951 2.08077 2.10285 2.06201 2.07557 2.14549 2.11335 2.08840 2.08136 2.05319 2.11075 2.11922 -2.93593 0.26529 0.10882 -2.97315 0.57689 -2.63436 -2.46092 0.61102 -3.13119 -0.00367 -0.00249 3.12503 -3.11149 0.02279 0.03840 -3.11051 3.13653 -0.06318 -0.01329 3.07018 3.08730 -0.04787 -0.04602 3.10200 3.12779 -0.00840 -0.00664 3.14036 -3.12700 0.02808 0.00742 -3.12069 3.13528 0.03938 0.05261 -3.04329 0.00166 3.13915 -3.13673 0.00075 -3.10744 0.02791 0.03096 -3.11687 -0.00296 3.13955 -3.14139 0.00112 3.13512 -0.01170 -0.00238 3.13399 0.00175 -3.13962 3.13930 -0.00207 -0.03858 3.11485 3.08958 -0.04017 -3.13006 -0.00025 -0.03421 3.09560 0.00267 -3.13926 -3.13988 0.00138 -0.00206 3.14034 3.13930 -0.00148 3.10307 0.02064 0.03202 -3.05041 -3.09313 0.06001 -0.01858 3.13455 -0.00015 3.14063 -3.14141 -0.00063 3.13821 -0.01986 -0.06182 3.06329 -0.00822 -3.13715 3.12168 -0.00725 3.11853 -0.01677 -0.00646 3.14142 0.02061 -3.12731 -3.13359 0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000070 0.009754 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.027975e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 16 24 12 13 9 19 28 14 33 34 8 9 12 13 14 15 11 12 17 13 18 16 16 27 20 29 21 30 22 23 21 31 32 24 35 25 36 26 26 37 38 1.9623 1.8262 1.3027 1.2972 1.3877 1.4142 1.0567 1.367 1.0193 1.0387 1.446 1.441 1.469 1.472 1.4424 1.4365 1.4244 1.4799 1.4193 1.4842 1.4187 1.4432 1.3838 1.0914 1.4069 1.094 1.4073 1.094 1.4243 1.4238 1.4208 1.0953 1.0954 1.405 1.0927 1.4085 1.0951 1.4077 1.4158 1.095 1.093 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 19 14 14 33 8 8 9 7 7 13 5 5 7 11 11 12 10 10 13 3 3 7 4 4 8 6 6 8 9 9 16 1 1 14 10 10 20 11 11 21 5 5 22 17 17 21 18 18 20 19 19 24 19 19 25 2 2 22 23 23 26 24 24 25 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 28 28 33 34 34 9 12 12 13 14 14 7 15 15 12 17 17 13 18 18 7 10 10 8 11 11 8 16 16 16 27 27 14 15 15 20 29 29 21 30 30 22 23 23 21 31 31 20 32 32 24 35 35 25 36 36 22 26 26 26 37 37 25 38 38 129.1305 111.1758 119.4821 120.2831 115.6185 124.0942 119.8892 120.4204 119.6885 120.6442 120.715 118.6397 119.8938 121.2959 118.7245 120.6255 119.7539 119.6203 120.8992 119.6793 119.421 121.8961 119.1839 118.9176 122.3633 119.1889 118.4473 121.6778 121.3538 116.9633 120.6396 119.6096 119.7016 118.7635 118.2815 122.9514 120.1862 118.1077 121.7061 120.2216 118.0665 121.7119 122.837 117.8547 119.1863 120.066 120.0125 119.9215 120.0927 119.9998 119.9075 118.8386 121.1418 119.9319 120.2963 119.2149 120.4858 118.146 118.9267 122.9205 121.0893 119.658 119.2486 117.6399 120.9467 121.4122 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 19 19 28 28 9 9 28 28 33 33 34 34 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 13 13 5 5 7 7 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 6 6 8 8 9 9 27 27 10 10 29 29 11 11 30 30 5 5 23 23 5 5 22 22 17 17 31 31 19 19 35 35 19 19 36 36 2 2 22 22 23 23 37 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 9 19 19 19 19 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 15 7 15 22 23 22 23 8 16 8 16 13 14 13 14 5 15 5 15 3 10 3 10 4 11 4 11 6 16 6 16 16 27 16 27 13 18 13 18 3 7 3 7 20 29 20 29 4 8 4 8 21 30 21 30 1 15 1 15 1 14 1 14 21 31 21 31 20 32 20 32 24 35 24 35 25 36 25 36 18 32 18 32 2 26 2 26 26 37 26 37 25 38 25 38 24 38 24 -168.2029 15.2087 6.396 -170.1923 33.0687 -150.9844 -141.1445 34.8024 -179.403 -0.246 -0.1223 179.0348 -178.3472 1.2677 2.1516 -178.2335 179.7342 -3.5901 -0.7609 175.9149 176.8353 -2.5955 -2.6669 177.9023 179.1958 -0.5587 -0.427 179.8185 -179.1952 1.6125 0.4273 -178.765 179.656 2.214 3.0288 -174.4133 0.0877 179.843 -179.701 0.0543 -177.9669 1.4796 1.8221 -178.7314 -0.169 179.8874 -179.9598 0.0966 179.6733 -0.5642 -0.0826 179.6799 0.0847 -179.8963 179.8436 -0.1374 -2.1609 178.5454 177.0343 -2.2594 -179.3634 -0.0665 -1.9237 177.3732 0.1446 -179.88 -179.9138 0.0615 -0.1099 179.9322 179.8704 -0.0875 177.7519 1.1616 1.8566 -174.7336 -177.1714 3.4522 -1.0719 179.5516 -0.0049 179.953 -179.9803 -0.0224 179.8078 -1.1476 -3.5597 175.4849 -0.4913 -179.7468 178.8772 -0.3784 178.65 -0.9641 -0.3875 179.9984 1.2129 -179.1749 -179.5286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 415.58319999999975 AuxInfo=1/0/N:20,21,25,26,23,17,18,22,15,24,19,10,11,16,9,7,8,14,12,13,1,2,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:38BrClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s3s7s10;s4s8s11;s6s8;s9;s1s14s15;s10;s11;s5;s17;s18s20;s19;s19;s2s22;s23;s24s25;s15;s5;s17;s18;s20;s21;s6;s6;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.530227 0.000000 6.886560 7.201880 0.000000 5.531220 9.643502 5.342518 0.000000 5.211974 5.131050 2.609304 6.069633 0.000000 3.101730 8.353952 6.056529 2.579958 5.620773 0.000000 4.694333 6.779946 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5.271138 2.551974 6.153737 0.000000 3.148071 8.538406 6.153882 2.569051 5.655237 0.000000 4.797405 7.071831 2.424321 3.728823 2.448533 3.767527 0.000000 4.275434 7.846072 3.725743 2.427737 3.765093 2.453626 1.445980 0.000000 4.249772 5.742173 2.875262 4.925046 1.387689 4.267555 1.440981 2.498786 0.000000 7.114716 9.254848 2.401494 3.695615 4.339647 5.195423 2.539818 2.917770 3.858296 0.000000 6.779294 9.843947 3.694887 2.400700 5.185160 4.351776 2.916697 2.539883 4.357443 1.424436 0.000000 6.264702 7.872445 1.302681 4.237295 2.861168 4.983238 1.469032 2.529830 2.516221 1.479902 2.523269 0.000000 5.445133 9.232309 4.242446 1.297208 4.983525 2.868748 2.535265 1.472029 3.849843 2.530427 1.484164 2.940496 0.000000 2.942572 7.511267 4.932158 2.862846 4.288621 1.367002 2.510404 1.442436 2.900951 4.359963 3.853389 3.853275 2.506570 0.000000 2.887658 5.306175 4.306490 5.128583 2.461719 3.724614 2.475774 2.853004 1.436466 5.015258 5.208798 3.820479 4.324925 2.483971 0.000000 1.962289 6.274251 5.106129 4.302118 3.720380 2.450397 2.835908 2.459901 2.450382 5.191966 4.999459 4.304142 3.807831 1.443172 1.383788 0.000000 8.514062 10.170382 2.818511 4.860243 5.215760 6.585266 3.835414 4.337079 5.021253 1.419320 2.459706 2.506168 3.825744 5.779276 6.289013 6.577597 0.000000 7.951502 11.215805 4.859298 2.815568 6.573347 5.230141 4.335304 3.835111 5.775959 2.458201 1.418653 3.818242 2.506765 5.012792 6.594198 6.274074 2.831249 0.000000 5.685027 4.109750 3.759826 7.437541 1.414188 6.636486 3.799619 5.019549 2.530331 5.721211 6.581285 4.246039 6.316411 5.298499 3.044691 4.422530 6.518250 7.969727 0.000000 9.461560 11.491669 4.225066 5.070234 6.587693 7.185186 4.989635 5.192219 6.281059 2.449899 2.833727 3.799003 4.317807 6.597816 7.465142 7.579794 1.406923 2.450316 7.907744 0.000000 9.212577 11.969835 5.070795 4.222596 7.171334 6.602341 5.190855 4.989933 6.598464 2.832383 2.450058 4.312245 3.801436 6.275267 7.596063 7.449469 2.449684 1.407274 8.548918 1.420777 0.000000 5.293948 2.780220 4.891982 7.851103 2.492545 6.702944 4.483958 5.478492 3.131951 6.617233 7.313510 5.184306 6.850490 5.462881 3.121731 4.390413 7.521594 8.709193 1.424252 8.873641 9.402836 0.000000 6.902617 4.622641 4.223800 8.562299 2.430740 7.897232 4.856448 6.167231 3.721045 6.456765 7.479067 5.013382 7.386934 6.548782 4.317947 5.696371 7.038621 8.823739 1.423753 8.444858 9.247920 2.456271 0.000000 6.226963 1.826212 6.086614 9.242391 3.752188 7.981920 5.877527 6.873834 4.512340 7.956812 8.703703 6.512754 8.254296 6.784888 4.395550 5.618226 8.785931 10.095658 2.435730 10.155721 10.749299 1.404965 2.796537 0.000000 7.635773 4.101908 5.580471 9.853089 3.727193 9.004141 6.172723 7.436359 4.946617 7.832742 8.848293 6.388192 8.706531 7.684596 5.314225 6.686740 8.387669 10.199191 2.456451 9.793305 10.620928 2.829056 1.408480 2.415603 0.000000 7.352040 2.793484 6.414526 10.180997 4.270198 9.061928 6.629704 7.765734 5.292651 8.525001 9.420385 7.062309 9.114454 7.808464 5.367556 6.673153 9.205779 10.801921 2.857857 10.605254 11.335605 2.470885 2.459185 1.407697 1.415767 0.000000 2.959280 4.479205 4.970591 6.194192 2.707261 4.594737 3.464607 3.943038 2.191768 5.988779 6.273657 4.699362 5.414710 3.464192 1.091410 2.145386 7.201354 7.668269 2.756067 8.432222 8.636272 2.551236 3.949276 3.632768 4.723021 4.612373 0.000000 6.223945 6.114285 1.632264 6.186453 1.056661 6.119187 2.504588 3.944479 2.025234 3.761773 4.826890 2.326304 4.931541 4.770861 3.345009 4.471397 4.424298 6.144462 2.141804 5.825105 6.561538 3.364193 2.699304 4.521668 4.071516 4.843637 3.727265 0.000000 8.936540 9.925144 2.455625 5.815663 5.000143 7.316234 4.146033 4.944823 5.103369 2.162002 3.438780 2.685481 4.690220 6.369762 6.475711 6.976673 1.093962 3.924887 6.186940 2.189518 3.452939 7.278661 6.520647 8.451568 7.823008 8.729181 7.281480 4.073367 0.000000 7.965525 11.753661 5.814185 2.450671 7.305732 5.015129 4.942911 4.145282 6.363333 3.437368 2.160989 4.682112 2.682492 5.090782 6.993484 6.462574 3.924942 1.094009 8.692359 3.453533 2.189936 9.335540 9.628769 10.736421 10.994789 11.524357 8.082800 6.987080 5.018333 0.000000 10.520764 12.248366 4.879674 6.140763 7.357245 8.280478 5.963055 6.261089 7.190259 3.442751 3.929039 4.677257 5.413093 7.676770 8.433247 8.621269 2.172733 3.440798 8.621014 1.095318 2.184225 9.636649 9.035024 10.867267 10.348985 11.226207 9.365826 6.510727 2.529797 4.360687 0.000000 10.122471 13.033525 6.141604 4.876070 8.266574 7.372443 6.259650 5.963153 7.676799 3.927735 3.442658 5.407583 4.678270 7.182592 8.637709 8.418058 3.440177 2.172945 9.643112 2.184106 1.095357 10.487015 10.332842 11.834357 11.704316 12.424889 9.689283 7.650315 4.360108 2.530078 2.513282 0.000000 2.638090 8.537650 7.003241 3.501456 6.220345 1.019280 4.584948 3.376978 4.851527 6.190588 5.370988 5.886627 3.887813 2.076750 4.033919 2.655380 7.588780 6.225243 7.053276 8.204382 7.606473 6.963090 8.330728 8.152717 9.341992 9.281026 4.727502 6.802251 8.293757 5.950192 9.299668 8.352443 0.000000 4.184031 9.409542 6.276299 1.720424 6.187934 1.038721 4.028163 2.589999 4.819869 4.929233 3.862424 5.020394 2.422229 2.043412 4.525275 3.360662 6.247923 4.515734 7.291198 6.661852 5.918010 7.464255 8.521411 8.788641 9.699048 9.839602 5.475256 6.503571 7.090367 4.150822 7.750121 6.596447 1.817923 0.000000 4.606726 2.889865 5.048636 7.259537 2.767883 5.985122 4.205844 4.989312 2.944309 6.437857 6.960985 5.092223 6.358562 4.828052 2.689679 3.767185 7.456236 8.338011 2.198258 8.744125 9.134961 1.092746 3.455009 2.167979 3.919567 3.449182 2.246115 3.694930 7.352997 8.874704 9.572783 10.198194 6.199132 6.764069 0.000000 7.435120 5.717668 3.817352 8.529249 2.636324 8.124137 4.848853 6.214845 3.939121 6.120043 7.237955 4.754117 7.310868 6.770135 4.752255 6.081082 6.554595 8.523165 2.179025 7.943500 8.831350 3.445799 1.095052 3.891561 2.178969 3.451340 4.554336 2.526586 5.954908 9.384764 8.462263 9.897327 8.642919 8.658155 4.360592 0.000000 8.622530 4.965097 6.180651 10.727688 4.599111 9.968291 7.025047 8.329050 5.868079 8.509580 9.599971 7.104414 9.552912 8.640454 6.301035 7.672322 8.940765 10.917246 3.446309 10.334245 11.246833 3.924009 2.170027 3.410336 1.094961 2.172142 5.721149 4.784605 8.284326 11.755976 10.809530 12.316127 10.324561 10.640177 5.014266 2.505858 0.000000 8.155936 2.928732 7.473297 11.242109 5.363230 10.043429 7.716233 8.831778 6.369099 9.607561 10.508989 8.148592 10.191243 8.819065 6.366250 7.635131 10.261783 11.888861 3.950824 11.660891 12.412140 3.457182 3.454595 2.181485 2.193683 1.093050 5.544572 5.918582 9.753039 12.610002 12.257300 13.499503 10.208508 10.849571 4.343256 4.361648 2.520553 0.000000 0.1963792 0.1006012 0.0694658 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= 274 275 275 275 275 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 16836 NPrTT= 86057 LenC2= 13980 LenP2D= 43839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 1.18D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 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= 274 274 275 275 275 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1500.91913671119 -1500.95048771546 -0.031351004265 -1500.29795389177 0.652533823687 -1501.13687809604 -0.838924204268 -1501.14441968664 -0.007541590599 -1501.22673943834 -0.082319751697 -1501.31782910507 -0.091089666731 -1501.31979002988 -0.001960924817 -1501.32148901787 -0.001698987984 -1501.32176631546 -0.000277297589 -1501.32180406469 -0.000037749237 -1501.32181741894 -0.000013354244 -1501.32181944523 -0.000002026293 -1501.32181960197 -0.000000156740 -1501.32181966097 -0.000000059004 -1501.32181966808 -0.000000007106 -1501.32181966938 -0.000000001298 -1501.32181966945 -0.000000000070 -1501.32181966945 -0.000000000003 -1501.32181967 19 1.487808431992e+03 -7.951296285806e+03 2.743580354077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279689 IEndB= 279689 NGot= 939524096 MDV= 939347190 LenX= 939347190 LenY= 939260900 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. -4.34816392e-01 -1.61307288e-01 -6.51343797e-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 35 17 8 8 7 7 6 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 0.006706538 0.018884525 -0.001128712 0.017954105 0.022016215 0.034940290 0.047670630 -0.067299621 -0.015742601 -0.050888686 0.067535501 0.011079209 -0.008418432 -0.006074391 -0.012919284 0.023109276 -0.016791287 -0.004432862 -0.005072363 -0.025570743 -0.003008461 -0.021085460 -0.003161720 0.000733615 0.035788234 -0.022012005 0.003357144 0.007076683 -0.001449266 0.001521306 0.000932858 0.006845379 -0.000089461 -0.036028456 0.049535783 0.008932585 0.039534335 -0.049002659 -0.008724237 -0.044755373 0.061076781 0.010523701 0.003994522 0.026986273 0.001508198 0.027128997 -0.020449547 -0.004382521 -0.000815559 -0.012882203 -0.000481442 -0.012302652 0.003099485 0.001965860 -0.017697252 0.018791320 -0.000801228 0.001634652 -0.012468832 -0.000739155 -0.011154288 0.005129293 0.002093022 0.001602105 0.012339277 0.015435800 0.000463527 -0.013333931 -0.013742165 -0.016126466 -0.016501379 -0.027713748 -0.002388494 -0.003966963 -0.002338025 0.020471618 -0.003358801 0.002382321 0.003501284 -0.002087289 -0.000469089 -0.007684482 -0.009537438 0.004214186 0.007552415 -0.000263306 -0.001196572 0.001848073 0.007426048 -0.000116191 -0.002083937 -0.005933633 0.000232381 -0.006200306 -0.000357359 0.001074892 0.005575411 0.004169408 -0.000709136 -0.010716987 -0.009546410 0.001519011 -0.003621207 0.002218181 0.002179490 -0.003957058 -0.001660479 -0.004663249 0.003411008 -0.003277516 -0.002946666 0.005041184 0.000933310 0.002651794 0.067535501 0.018993087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.36293319699 -1501.36299270127 -0.000059504281 -1501.36297428259 0.000018418685 -1501.36299296417 -0.000018681583 -1501.36299381452 -0.000000850347 -1501.36299395389 -0.000000139372 -1501.36299396877 -0.000000014873 -1501.36299396913 -0.000000000365 -1501.36299396925 -0.000000000117 -1501.36299396924 0.000000000004 -1501.36299397 10 1.486149728644e+03 -7.886849465083e+03 2.712214232506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279689 IEndB= 279689 NGot= 939524096 MDV= 939347190 LenX= 939347190 LenY= 939260900 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 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0.24070 0.15765 0.90289 -0.59251 0.18731 -0.12114 -0.18235 0.14369 0.49652 -0.40442 0.77269 -0.15689 0.52537 0.35262 -0.35375 -0.03543 -0.94822 -0.22657 0.94764 -0.70166 -0.57781 -0.64786 -1.54713 0.05697 -0.42265 -0.44882 -0.59949 0.29447 -0.34446 -0.50606 0.35000 0.31496 0.32486 0.39000 0.13974 0.13313 0.01560 -0.15517 -0.35778 -0.19861 0.05266 -0.17653 0.08865 -0.43265 0.29203 0.04215 -0.03459 0.04352 -0.58908 0.09748 -0.22331 -0.01944 -0.22864 -0.77552 0.58711 -0.27254 -0.10223 1.46870 1.03215 1.73391 1.08840 -1.74537 -0.37063 1.24027 -0.52498 -0.25168 -0.69859 0.70158 -0.40962 0.20995 0.20107 0.08913 -0.00204 -0.24866 0.29051 0.55240 0.44729 0.21864 -0.10155 -0.21464 0.10498 -0.11248 0.13191 0.07490 -0.12176 -0.05644 0.72503 -0.23791 0.14586 0.41871 -0.26876 0.84429 -0.90179 1.13931 0.49404 0.23217 0.25886 1.28168 0.13768 -0.46389 -0.46837 -0.05193 0.78327 -1.11596 0.48622 0.60186 0.52975 -0.43884 -0.37654 0.47929 -3.18409 -1.24907 -0.35025 -0.36009 -0.68235 -0.06892 0.47905 0.34467 -1.08546 -2.08435 -0.20087 -0.48186 -0.15802 0.14781 0.01074 -0.06124 0.09388 -0.01157 -0.27006 -0.03636 -0.07777 0.00608 -0.01863 -0.12028 -0.12292 -0.02831 -0.00410 -0.02211 -0.00594 0.01595 -0.01043 0.04132 0.00030 -0.00534 0.00330 -0.00895 -0.07671 -0.00412 0.00575 -0.01027 -0.03553 -0.00488 -0.00481 -0.05527 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21517 0.79125 1.29123 1.00819 1.35602 0.46335 0.23489 0.54670 0.02159 0.01072 0.02007 0.74383 1.22402 0.97466 1.01023 1.08839 0.93056 1.79741 1.79522 1.79486 0.22771 0.22812 0.22824 0.85556 0.82505 0.81952 0.85935 0.83136 0.82764 1.13248 0.85924 0.96203 0.89394 1.21299 1.13648 1.02948 0.36738 0.31908 0.40383 1.13249 0.85924 0.96357 0.89003 1.21612 1.14276 1.01797 0.37703 0.30713 0.39851 1.15910 0.83107 0.81782 0.78119 0.96913 1.02253 1.13105 0.12207 0.20598 0.45567 1.15910 0.83121 0.82276 0.77707 1.03590 0.96701 1.13575 0.26995 0.16859 0.49566 1.17422 0.81375 0.73621 0.53109 0.89688 0.90594 0.83380 -0.06867 -0.16681 0.24930 1.17423 0.81379 0.73817 0.50325 0.90168 0.89038 0.84275 -0.08623 -0.18649 0.25357 1.17435 0.81386 0.76071 0.35553 0.90781 0.87479 0.79398 -0.13941 -0.00354 0.17619 1.17433 0.81371 0.75180 0.48205 0.90451 0.92975 0.78094 -0.16763 -0.18555 0.21919 1.17434 0.81371 0.75173 0.48833 0.92717 0.90621 0.77912 -0.11463 -0.22251 0.22055 1.17451 0.81363 0.77806 0.38627 0.91022 0.87435 0.71726 0.12229 0.17137 0.18613 1.17451 0.81364 0.77820 0.38511 0.89814 0.88653 0.71632 0.22766 0.08853 0.18839 1.17438 0.81385 0.76368 0.35242 0.89273 0.89472 0.78352 -0.18416 -0.14678 0.15741 1.17431 0.81395 0.75277 0.53301 0.95939 0.89693 0.78207 0.20003 0.04821 0.21850 1.17448 0.81385 0.73472 0.78949 0.89883 0.79703 0.83877 0.13224 0.08391 0.29259 1.17438 0.81396 0.75541 0.56182 0.93558 0.94104 0.73377 0.09058 0.16406 0.21676 1.17438 0.81396 0.75542 0.56340 0.92344 0.95356 0.73303 0.11536 0.13502 0.21664 1.17439 0.81413 0.76521 0.32275 0.82407 0.89066 0.85833 -0.08057 -0.02219 -0.00671 1.17442 0.81411 0.75659 0.53997 0.91908 0.93943 0.74160 -0.00605 0.11420 0.23590 1.17443 0.81411 0.75677 0.54086 0.94324 0.91512 0.74110 0.14932 -0.04418 0.23806 1.17431 0.81403 0.74841 0.53115 0.90166 0.88524 0.85256 -0.00189 0.23471 0.20417 1.17435 0.81410 0.74967 0.55992 0.92002 0.86468 0.83908 0.12605 0.18382 0.21177 1.17452 0.81393 0.75030 0.66184 0.89834 0.82651 0.80345 -0.03118 0.07050 0.11542 1.17442 0.81415 0.75838 0.51488 0.91654 0.86111 0.82445 -0.02021 0.16398 0.16867 1.17437 0.81412 0.75203 0.53381 0.94586 0.84435 0.82987 0.16541 0.07314 0.13193 0.51007 0.19021 0.45093 0.16726 0.51028 0.19679 0.50996 0.19636 0.51517 0.24676 0.51514 0.24671 0.48774 0.19231 0.45504 0.15426 0.51119 0.19198 0.51284 0.23157 0.51432 0.24999 0.51082 0.22846 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 Br Cl O O N N C 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 0.040831 -0.061741 -0.316914 -0.304839 -0.495620 -0.663002 0.094282 0.154903 0.285724 0.296907 0.275985 -0.134081 -0.157043 0.498231 -0.379166 -0.555912 -0.387371 -0.384202 0.459938 -0.229260 -0.228816 -0.344339 -0.443455 -0.083621 -0.176381 -0.264880 0.299723 0.381813 0.292924 0.293688 0.238071 0.238150 0.319948 0.390704 0.296827 0.255590 0.235687 0.260717 0.00000 -1.67124245e-01 -2.69430564e-01 -4.52451515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4248 -0.6848 -1.1500 1.4043 -156.3798 -151.7439 -170.3439 -0.2592 -8.6346 2.7102 3.1094 7.7453 -10.8547 -0.2592 -8.6346 2.7102 -239.8449 -108.3861 -23.9205 -77.4245 -168.3195 -44.1679 -56.1665 -54.4536 -15.4692 17.2083 -11661.4140 -4319.0753 -581.2821 -322.1163 -507.5492 -295.0226 -31.7703 -195.6110 -50.8546 -2647.0472 -2294.4022 -928.0852 23.1499 -125.4536 -136.4893 0 -1501.362994 8.679E-9 8.92E-5 2.3117543,5.7584187,-8.070173,-0.1927151,-6.4196398,2.0149572 C01 [X(C20H12Br1Cl1N2O2)] -0.1671242 -0.2694306 -0.4524515 @ -0.000013293 0.000084164 -0.000006052 0.000051282 0.000044204 0.000046125 -0.000196554 0.000212913 0.000085420 -0.000152955 -0.000081657 0.000040823 -0.000003993 -0.000081615 -0.000182828 0.000200623 0.000171585 -0.000006922 0.000010086 0.000029658 0.000024443 -0.000032032 -0.000169026 0.000044423 -0.000097538 -0.000010543 0.000025270 0.000040623 0.000064587 0.000052283 0.000046072 0.000050045 0.000076914 -0.000043729 -0.000107176 -0.000193630 0.000169987 -0.000114144 -0.000197697 -0.000013944 0.000087864 -0.000020212 -0.000029500 0.000144341 0.000103682 0.000137506 -0.000332282 -0.000056434 -0.000141353 -0.000011515 0.000029862 -0.000068763 -0.000143114 0.000013471 0.000191082 -0.000102671 0.000041880 0.000038684 0.000066779 -0.000009613 0.000075453 0.000031941 0.000004336 0.000065767 0.000011479 0.000028135 -0.000047742 0.000072951 0.000039833 -0.000241355 -0.000100070 -0.000128912 0.000023337 0.000056891 0.000019924 0.000003173 -0.000067325 -0.000039302 0.000011581 -0.000042394 -0.000000986 0.000095367 0.000125521 0.000137455 0.000003551 0.000019217 -0.000009620 0.000025573 0.000009610 -0.000009953 0.000021931 0.000046999 0.000017977 0.000043737 0.000016201 -0.000005371 -0.000008329 -0.000009722 -0.000013481 -0.000096319 -0.000028595 0.000043045 -0.000018164 0.000001118 -0.000048654 0.000034884 0.000030214 0.000024083 -0.000025284 0.000003578 0.000019298 -0.000059451 0.000019990 0.000010985 415.58319999999975 AuxInfo=1/0/N:20,21,25,26,23,17,18,22,15,24,19,10,11,16,9,7,8,14,12,13,1,2,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:38BrClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s3s7s10;s4s8s11;s6s8;s9;s1s14s15;s10;s11;s5;s17;s18s20;s19;s19;s2s22;s23;s24s25;s15;s5;s17;s18;s20;s21;s6;s6;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000104127 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H12BrClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.58319999999975 0 1 AuxInfo=1/0/N:20,21,25,26,23,17,18,22,15,24,19,10,11,16,9,7,8,14,12,13,1,2,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:38BrClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s3s7s10;s4s8s11;s6s8;s9;s1s14s15;s10;s11;s5;s17;s18s20;s19;s19;s2s22;s23;s24s25;s15;s5;s17;s18;s20;s21;s6;s6;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15569.inp" -scrdir="/scratch/" chk=000104127-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 000104127 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 79 35 16 16 14 14 12 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 78.9183361 34.9688527 15.9949146 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 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 3 3 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000100 0.084029 0.024909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.1225152992 293 679 293 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.58319999999975 AuxInfo=1/0/N:20,21,25,26,23,17,18,22,15,24,19,10,11,16,9,7,8,14,12,13,1,2,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:38BrClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s3s7s10;s4s8s11;s6s8;s9;s1s14s15;s10;s11;s5;s17;s18s20;s19;s19;s2s22;s23;s24s25;s15;s5;s17;s18;s20;s21;s6;s6;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435328 0.000000 7.025850 7.607702 0.000000 5.597628 10.077555 5.538859 0.000000 5.341562 5.271137 2.551976 6.153737 0.000000 3.148071 8.538405 6.153882 2.569051 5.655237 0.000000 4.797404 7.071830 2.424322 3.728823 2.448533 3.767527 0.000000 4.275433 7.846072 3.725744 2.427737 3.765094 2.453626 1.445980 0.000000 4.249771 5.742172 2.875263 4.925046 1.387689 4.267554 1.440981 2.498786 0.000000 7.114716 9.254847 2.401493 3.695616 4.339647 5.195424 2.539818 2.917770 3.858296 0.000000 6.779294 9.843947 3.694887 2.400700 5.185161 4.351775 2.916698 2.539883 4.357443 1.424437 0.000000 6.264702 7.872444 1.302680 4.237296 2.861168 4.983239 1.469033 2.529831 2.516221 1.479902 2.523270 0.000000 5.445133 9.232309 4.242446 1.297208 4.983526 2.868748 2.535265 1.472029 3.849843 2.530428 1.484164 2.940497 0.000000 2.942572 7.511267 4.932159 2.862846 4.288621 1.367002 2.510404 1.442436 2.900951 4.359963 3.853389 3.853276 2.506570 0.000000 2.887657 5.306175 4.306491 5.128583 2.461719 3.724613 2.475774 2.853004 1.436466 5.015258 5.208798 3.820480 4.324925 2.483971 0.000000 1.962289 6.274250 5.106129 4.302118 3.720380 2.450397 2.835908 2.459901 2.450382 5.191966 4.999459 4.304142 3.807831 1.443172 1.383787 0.000000 8.514061 10.170382 2.818510 4.860243 5.215760 6.585266 3.835414 4.337079 5.021252 1.419319 2.459707 2.506167 3.825745 5.779276 6.289013 6.577596 0.000000 7.951502 11.215805 4.859297 2.815569 6.573347 5.230141 4.335304 3.835111 5.775959 2.458201 1.418652 3.818242 2.506765 5.012793 6.594199 6.274074 2.831249 0.000000 5.685027 4.109749 3.759827 7.437541 1.414188 6.636486 3.799619 5.019549 2.530331 5.721211 6.581285 4.246039 6.316412 5.298499 3.044692 4.422530 6.518250 7.969727 0.000000 9.461560 11.491669 4.225066 5.070234 6.587694 7.185186 4.989635 5.192219 6.281059 2.449899 2.833727 3.799004 4.317807 6.597816 7.465142 7.579794 1.406924 2.450315 7.907744 0.000000 9.212577 11.969835 5.070795 4.222597 7.171334 6.602341 5.190855 4.989934 6.598464 2.832383 2.450059 4.312246 3.801436 6.275267 7.596064 7.449469 2.449684 1.407274 8.548918 1.420777 0.000000 5.293949 2.780219 4.891982 7.851103 2.492544 6.702944 4.483959 5.478493 3.131952 6.617234 7.313511 5.184306 6.850491 5.462882 3.121732 4.390413 7.521594 8.709193 1.424252 8.873642 9.402836 0.000000 6.902617 4.622641 4.223800 8.562299 2.430740 7.897232 4.856448 6.167231 3.721046 6.456765 7.479068 5.013382 7.386935 6.548783 4.317948 5.696371 7.038621 8.823739 1.423753 8.444858 9.247920 2.456271 0.000000 6.226962 1.826211 6.086615 9.242391 3.752187 7.981919 5.877527 6.873834 4.512340 7.956812 8.703704 6.512754 8.254296 6.784888 4.395549 5.618225 8.785931 10.095657 2.435730 10.155721 10.749299 1.404965 2.796537 0.000000 7.635772 4.101907 5.580472 9.853090 3.727193 9.004141 6.172723 7.436359 4.946618 7.832742 8.848294 6.388192 8.706531 7.684596 5.314226 6.686739 8.387669 10.199191 2.456451 9.793305 10.620928 2.829056 1.408480 2.415603 0.000000 7.352040 2.793484 6.414526 10.180997 4.270197 9.061928 6.629703 7.765734 5.292651 8.525001 9.420386 7.062308 9.114454 7.808464 5.367556 6.673152 9.205779 10.801921 2.857857 10.605254 11.335604 2.470884 2.459184 1.407697 1.415767 0.000000 2.959280 4.479205 4.970592 6.194192 2.707260 4.594737 3.464607 3.943039 2.191768 5.988780 6.273657 4.699362 5.414710 3.464193 1.091410 2.145386 7.201354 7.668270 2.756067 8.432222 8.636272 2.551237 3.949276 3.632767 4.723021 4.612373 0.000000 6.223945 6.114285 1.632264 6.186454 1.056662 6.119187 2.504588 3.944479 2.025234 3.761773 4.826891 2.326304 4.931541 4.770861 3.345009 4.471397 4.424298 6.144462 2.141804 5.825105 6.561538 3.364193 2.699305 4.521668 4.071516 4.843637 3.727265 0.000000 8.936540 9.925143 2.455625 5.815663 5.000143 7.316234 4.146033 4.944823 5.103369 2.162001 3.438780 2.685481 4.690220 6.369763 6.475711 6.976673 1.093962 3.924887 6.186941 2.189519 3.452939 7.278662 6.520647 8.451568 7.823008 8.729181 7.281481 4.073367 0.000000 7.965525 11.753661 5.814185 2.450672 7.305733 5.015130 4.942911 4.145282 6.363333 3.437369 2.160988 4.682113 2.682492 5.090783 6.993484 6.462574 3.924942 1.094010 8.692360 3.453533 2.189937 9.335540 9.628769 10.736421 10.994790 11.524357 8.082801 6.987081 5.018333 0.000000 10.520764 12.248367 4.879674 6.140764 7.357246 8.280479 5.963055 6.261090 7.190259 3.442752 3.929039 4.677257 5.413094 7.676771 8.433248 8.621270 2.172733 3.440798 8.621015 1.095319 2.184225 9.636650 9.035025 10.867268 10.348986 11.226207 9.365827 6.510727 2.529797 4.360688 0.000000 10.122470 13.033524 6.141603 4.876070 8.266574 7.372443 6.259650 5.963152 7.676799 3.927735 3.442657 5.407582 4.678269 7.182591 8.637709 8.418058 3.440177 2.172944 9.643112 2.184105 1.095357 10.487014 10.332842 11.834357 11.704315 12.424889 9.689283 7.650314 4.360108 2.530078 2.513282 0.000000 2.638090 8.537650 7.003241 3.501455 6.220345 1.019279 4.584948 3.376977 4.851526 6.190588 5.370987 5.886627 3.887812 2.076749 4.033919 2.655380 7.588780 6.225243 7.053276 8.204382 7.606473 6.963091 8.330729 8.152717 9.341992 9.281025 4.727502 6.802251 8.293756 5.950192 9.299668 8.352443 0.000000 4.184031 9.409541 6.276299 1.720423 6.187934 1.038722 4.028162 2.589998 4.819868 4.929233 3.862424 5.020394 2.422228 2.043412 4.525274 3.360663 6.247922 4.515734 7.291198 6.661851 5.918009 7.464256 8.521411 8.788641 9.699048 9.839601 5.475256 6.503571 7.090366 4.150822 7.750121 6.596447 1.817923 0.000000 4.606726 2.889864 5.048636 7.259538 2.767882 5.985122 4.205844 4.989312 2.944310 6.437857 6.960985 5.092223 6.358563 4.828053 2.689680 3.767185 7.456236 8.338011 2.198258 8.744125 9.134961 1.092746 3.455009 2.167978 3.919567 3.449181 2.246115 3.694930 7.352997 8.874705 9.572784 10.198194 6.199132 6.764069 0.000000 7.435120 5.717667 3.817353 8.529249 2.636324 8.124137 4.848853 6.214846 3.939122 6.120043 7.237956 4.754116 7.310868 6.770135 4.752255 6.081082 6.554595 8.523165 2.179025 7.943500 8.831350 3.445799 1.095052 3.891560 2.178969 3.451339 4.554336 2.526587 5.954908 9.384764 8.462264 9.897327 8.642920 8.658155 4.360591 0.000000 8.622530 4.965096 6.180652 10.727688 4.599111 9.968291 7.025047 8.329051 5.868079 8.509580 9.599972 7.104414 9.552912 8.640454 6.301036 7.672322 8.940765 10.917246 3.446309 10.334246 11.246834 3.924009 2.170027 3.410336 1.094962 2.172142 5.721149 4.784606 8.284327 11.755977 10.809531 12.316127 10.324561 10.640177 5.014266 2.505858 0.000000 8.155936 2.928732 7.473297 11.242110 5.363230 10.043429 7.716234 8.831778 6.369100 9.607561 10.508990 8.148592 10.191244 8.819066 6.366250 7.635131 10.261783 11.888861 3.950824 11.660892 12.412141 3.457182 3.454596 2.181485 2.193683 1.093050 5.544572 5.918582 9.753039 12.610003 12.257301 13.499503 10.208509 10.849571 4.343256 4.361649 2.520553 0.000000 C20H12BrClN2O2 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 0 415.58319999999975 AuxInfo=1/0/N:20,21,25,26,23,17,18,22,15,24,19,10,11,16,9,7,8,14,12,13,1,2,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:38BrClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s3s7s10;s4s8s11;s6s8;s9;s1s14s15;s10;s11;s5;s17;s18s20;s19;s19;s2s22;s23;s24s25;s15;s5;s17;s18;s20;s21;s6;s6;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1963792 0.1006012 0.0694658 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= 16836 NPrTT= 86057 LenC2= 13980 LenP2D= 43839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 1.18D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 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= 273 274 274 275 275 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1500.99227926937 -1500.95817668362 0.034102585745 -1500.56661229588 0.391564387744 -1501.05118344611 -0.484571150234 -1501.22434042199 -0.173156975880 -1501.29633757983 -0.071997157839 -1501.35342765615 -0.057090076324 -1501.35960149493 -0.006173838778 -1501.36244797711 -0.002846482181 -1501.36280190319 -0.000353926077 -1501.36292965093 -0.000127747739 -1501.36294660894 -0.000016958008 -1501.36295145907 -0.000004850134 -1501.36295213224 -0.000000673168 -1501.36295241368 -0.000000281437 -1501.36295246943 -0.000000055756 -1501.36295247316 -0.000000003724 -1501.36295247346 -0.000000000308 -1501.36295247354 -0.000000000073 -1501.36295247352 0.000000000020 -1501.36295247 20 1.486149870644e+03 -7.886849750033e+03 2.712214411617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 280165 IEndB= 280165 NGot= 939524096 MDV= 939346714 LenX= 939346714 LenY= 939260424 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523419 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.94D+03 5.54D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 9.89D+02 4.94D+00. 114 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 3.42D+00 1.35D-01. 114 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.02D-03 4.65D-03. 105 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.10D-06 6.61D-05. 27 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.39D-10 7.89D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.92D-14 1.05D-08. 1 vectors produced by pass 7 Test12= 1.86D-14 1.00D-09 XBig12= 1.12D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 592 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.850 22.653 349.010 -18.800 25.235 123.430 1217.725 105.231 835.572 -66.537 78.722 216.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6390.300S 2017-07-29T00:49:15.000+02:00 -100.70877 -18.76242 -18.75894 -14.04115 -14.02636 -9.99579 -9.99452 -9.99178 -9.99035 -9.98540 -9.97892 -9.97457 -9.94545 -9.94145 -9.94114 -9.93347 -9.93306 -9.93072 -9.93025 -9.92729 -9.92581 -9.92552 -9.92457 -9.92109 -9.92068 -9.18778 -7.01355 -6.99983 -6.99946 -0.95306 -0.94912 -0.89264 -0.87368 -0.81836 -0.80632 -0.79851 -0.77872 -0.76390 -0.73275 -0.70932 -0.70036 -0.69709 -0.68789 -0.66871 -0.62896 -0.61051 -0.59311 -0.58166 -0.56318 -0.55309 -0.53317 -0.52722 -0.50816 -0.48955 -0.48667 -0.47163 -0.45886 -0.45167 -0.44170 -0.43240 -0.42793 -0.41948 -0.41079 -0.40645 -0.40126 -0.39631 -0.39213 -0.39028 -0.37802 -0.37301 -0.37091 -0.36283 -0.36000 -0.35661 -0.34546 -0.33766 -0.32996 -0.32730 -0.32497 -0.31401 -0.30118 -0.29484 -0.28324 -0.27534 -0.27167 -0.25069 -0.24393 -0.24194 -0.23694 -0.23051 -0.22267 -0.21689 -0.18286 -0.13828 -0.09031 -0.07074 -0.06602 -0.05940 -0.05613 -0.03245 -0.02207 0.00024 0.00887 0.02655 0.04092 0.04166 0.07199 0.08078 0.08677 0.09723 0.09930 0.10810 0.11747 0.12099 0.12390 0.13190 0.13622 0.13916 0.14483 0.15026 0.15198 0.16333 0.16965 0.17445 0.18261 0.19318 0.19660 0.19940 0.20174 0.20879 0.21440 0.22780 0.23319 0.24165 0.25093 0.25449 0.25714 0.26513 0.26746 0.27206 0.27605 0.27909 0.28265 0.28752 0.29247 0.29763 0.30788 0.31283 0.31654 0.32484 0.33093 0.33313 0.33630 0.33910 0.34021 0.34415 0.34626 0.35005 0.35582 0.35801 0.36347 0.36428 0.37103 0.37202 0.37651 0.38002 0.38631 0.39239 0.39391 0.39509 0.39981 0.40418 0.40588 0.40799 0.41922 0.42103 0.43217 0.44129 0.45457 0.45783 0.46078 0.46898 0.47008 0.47499 0.47851 0.48240 0.49241 0.50457 0.50812 0.52101 0.52918 0.53620 0.54800 0.55369 0.56364 0.56783 0.57719 0.58774 0.59223 0.60391 0.60905 0.61394 0.62691 0.62928 0.63438 0.64849 0.65492 0.67074 0.67551 0.68415 0.70235 0.72206 0.74076 0.74558 0.76793 0.77466 0.79066 0.81986 0.82736 0.83913 0.84731 0.86665 0.87367 0.89481 0.90074 0.91670 0.92049 0.93972 0.95130 0.95598 0.97537 0.97850 0.99522 0.99945 1.01599 1.02588 1.04250 1.04825 1.06157 1.06787 1.07518 1.10041 1.12690 1.13548 1.14510 1.15325 1.17279 1.19791 1.21439 1.22751 1.24240 1.24553 1.27213 1.28808 1.32974 1.33973 1.37800 1.42567 1.45232 1.47911 1.54050 1.66362 1.73950 5.87048 5.90321 5.90527 8.06720 8.81317 22.22407 22.28677 22.42873 22.49270 22.50772 22.53476 22.55980 22.56573 22.58070 22.61821 22.62767 22.64188 22.66264 22.69302 22.71462 22.71691 22.73142 22.75540 22.77831 22.79345 31.49308 31.54410 41.53793 41.56917 217.71602 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 Br Cl O O N N C 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 0.040830 -0.061754 -0.316827 -0.304820 -0.495579 -0.662961 0.094733 0.154943 0.285552 0.296822 0.276136 -0.134540 -0.157135 0.498064 -0.379365 -0.555735 -0.387358 -0.384212 0.460019 -0.229237 -0.228765 -0.344337 -0.443438 -0.083599 -0.176452 -0.264866 0.299759 0.381803 0.292941 0.293699 0.238062 0.238140 0.319937 0.390694 0.296835 0.255586 0.235723 0.260703 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 26 Br Cl O O N N C C C C C C C C C C C C C C C C C C C C 0.040830 -0.061754 -0.316827 -0.304820 -0.113776 0.047670 0.094733 0.154943 0.285552 0.296822 0.276136 -0.134540 -0.157135 0.498064 -0.079606 -0.555735 -0.094417 -0.090513 0.460019 0.008825 0.009374 -0.047502 -0.187853 -0.083599 0.059270 -0.004163 0.00000 -2.12554077e-01 -2.45513099e-01 -4.46797162e-01 5.36850436e+02 2.26530105e+01 3.49009516e+02 -1.88004449e+01 2.52353938e+01 1.23430293e+02 -5.3075 0.0007 0.0014 0.0018 2.9389 4.9205 22.1972 34.5617 38.8067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1861 34.5420 38.8022 41.7413 84.8063 106.1529 128.0470 137.0379 149.3701 159.3268 185.5268 205.2120 213.3479 235.6014 257.1936 266.4932 281.0898 343.0809 364.6345 383.9925 387.2470 396.4457 416.5312 426.5249 433.3447 444.2362 453.2346 475.8326 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