Gaussian 09 GINC-KIMIK2077 CBGUSER 000287146 EM64L-G09RevD.01 15-Apr-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 323.2166031999998 0 1 AuxInfo=1/0/N:13,12,19,17,18,24,25,22,14,15,21,8,23,20,11,9,10,16,1,7,6,4,5,2,3/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:42FO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s1s21;s22;s23s24;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13795.inp" -scrdir="/scratch/" chk=000287146.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287146 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 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 23 10 16 5 8 12 10 11 9 16 32 16 20 38 9 13 10 14 15 26 27 28 29 30 31 17 33 18 34 19 35 19 36 37 21 22 23 39 24 40 25 25 41 42 1.3332 1.2073 1.2176 1.441 1.4454 1.4918 1.4549 1.4443 1.4188 1.4268 1.0268 1.4234 1.4273 1.0227 1.3771 1.4701 1.4816 1.4085 1.4048 1.103 1.1055 1.1031 1.1153 1.0963 1.1051 1.3946 1.0928 1.3972 1.0888 1.3998 1.0902 1.3976 1.0896 1.0878 1.4039 1.4149 1.3948 1.0967 1.3947 1.0865 1.3974 1.3986 1.0914 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 8 4 4 10 9 9 16 16 16 20 4 4 9 6 6 8 2 2 5 5 5 14 4 4 4 26 26 27 8 8 8 29 29 30 11 11 17 11 11 18 3 3 6 14 14 19 15 15 19 17 17 18 7 7 21 20 20 23 20 20 24 1 1 21 22 22 25 23 23 24 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 8 12 12 10 11 11 16 32 32 20 38 38 9 13 13 8 10 10 5 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 17 33 33 18 34 34 6 7 7 19 35 35 19 36 36 18 37 37 21 22 22 23 39 39 24 40 40 21 25 25 25 41 41 24 42 42 105.9889 112.3924 116.3709 109.2375 118.0539 122.7247 118.1358 112.6176 119.1165 124.9977 119.2085 115.6487 109.6943 121.3946 128.8073 128.7807 121.643 109.4885 124.2714 131.3695 104.3381 116.8496 122.3731 120.76 108.31 109.9226 113.7668 107.885 109.1632 107.6405 109.9946 114.6684 110.8026 108.1214 105.2092 107.5736 119.1037 120.2498 120.6362 119.1045 120.8346 120.0506 123.2192 123.5078 113.0869 120.5758 119.488 119.9362 120.591 119.4756 119.9318 119.8509 120.0172 120.1306 122.651 116.8352 120.5112 117.371 121.2535 121.3752 119.7354 120.7714 119.4931 117.9429 118.2255 123.8315 121.1191 119.45 119.4309 117.4316 121.5302 121.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 5 5 12 12 5 5 5 8 8 8 4 4 11 11 4 4 10 10 16 16 32 32 9 9 32 32 20 20 38 38 16 16 38 38 4 4 13 13 4 4 4 9 9 9 6 6 8 8 5 5 15 15 5 5 14 14 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 36 7 7 22 22 7 7 21 21 20 20 39 39 20 20 40 40 1 1 21 21 22 22 41 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 16 16 16 16 16 16 16 16 20 20 20 20 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 11 10 11 9 13 9 13 26 27 28 26 27 28 2 9 2 9 14 15 14 15 8 10 8 10 3 7 3 7 3 6 3 6 21 22 21 22 6 10 6 10 29 30 31 29 30 31 2 5 2 5 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 23 39 23 39 24 40 24 40 1 25 1 25 25 41 25 41 24 42 24 42 23 42 23 42 11.5613 158.154 139.7164 -73.6909 -9.7664 173.6276 -135.5243 47.8697 169.7618 52.1154 -68.669 -67.7733 174.5803 53.7959 172.5674 -8.9354 27.8471 -153.6557 167.2582 -11.2381 -50.9062 130.5975 -59.3096 124.4688 155.5502 -20.6714 19.9201 -164.885 162.7683 -22.0368 1.9606 -173.2183 177.3816 2.2027 -3.8733 176.7073 -179.44 1.1406 -172.2886 4.2996 3.9931 -179.4186 -123.6252 -1.5294 120.4701 60.4766 -177.4276 -55.4281 -1.9411 179.7137 -178.8174 2.8375 -177.5444 3.6146 0.9777 -177.8633 177.0967 -4.0772 -1.3421 177.484 0.0809 -179.8684 178.9173 -1.032 0.6546 -179.8023 -178.1809 1.3622 -0.7584 179.6699 179.1907 -0.381 0.3849 179.9561 -179.1562 0.4151 -179.3632 0.4689 0.0354 179.8676 179.3421 -0.5315 -0.0904 -179.9641 -179.9637 -0.0048 0.2044 -179.8367 0.1155 -179.9142 179.9908 -0.0389 179.9869 -0.0694 0.0281 179.9718 -0.0836 179.9725 179.9461 0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13254 LenP2D= 41193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.20D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00266 0.00381 0.00478 0.00759 0.00910 0.01346 0.01377 0.01405 0.01475 0.01574 0.01700 0.01796 0.01903 0.01944 0.01995 0.02005 0.02036 0.02055 0.02079 0.02104 0.02108 0.02111 0.02115 0.02125 0.02130 0.02132 0.02134 0.02137 0.02144 0.02176 0.02708 0.02986 0.03890 0.05349 0.07085 0.07390 0.07539 0.07778 0.14826 0.15319 0.15645 0.15871 0.15974 0.15988 0.15997 0.15998 0.16000 0.16002 0.16004 0.16015 0.16029 0.16148 0.16201 0.16254 0.16575 0.18662 0.20990 0.21579 0.21965 0.22009 0.22017 0.22500 0.23161 0.23258 0.23657 0.23792 0.24106 0.24740 0.24957 0.25003 0.25612 0.26542 0.28202 0.31285 0.32133 0.32952 0.33098 0.33321 0.33341 0.33548 0.33840 0.34093 0.34546 0.34652 0.34731 0.34807 0.34875 0.34952 0.35082 0.35203 0.35283 0.35520 0.35691 0.37117 0.38153 0.39320 0.40629 0.40888 0.41628 0.41770 0.41798 0.42332 0.42476 0.43888 0.44003 0.44880 0.45122 0.45529 0.45848 0.45962 0.46120 0.46423 0.49648 0.51460 0.53602 0.54174 0.82623 0.95372 1.05509 RFO step: Lambda=-1.29933329D-07. 1 2 3 0.00115443 0.00000153 0.00000000 0.00000065 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.66702 2.41160 2.39546 2.71063 2.70132 2.80830 2.67025 2.69992 2.65763 2.63262 1.95056 2.66139 2.67981 1.93160 2.62434 2.83622 2.77562 2.67934 2.68067 2.07918 2.07919 2.09413 2.09298 2.08930 2.07798 2.66545 2.06453 2.66654 2.06908 2.67344 2.06999 2.67229 2.07033 2.06952 2.68365 2.69178 2.64955 2.06091 2.66185 2.07321 2.65442 2.67188 2.06886 2.06514 1.87319 2.00727 2.07959 1.90922 2.11411 2.20754 2.27154 1.91264 2.09892 2.22992 2.05079 2.00247 1.89034 2.06794 2.32476 2.40723 1.96737 1.90738 2.22856 2.21105 1.84232 2.07511 2.10602 2.10191 1.88881 1.91248 1.95117 1.89422 1.91139 1.90492 1.94888 1.93578 1.90247 1.88209 1.88350 1.91013 2.08219 2.08716 2.11360 2.08619 2.08901 2.10739 2.16913 2.16045 1.95361 2.10729 2.08094 2.09494 2.10272 2.08393 2.09640 2.08579 2.09891 2.09845 2.14809 2.04630 2.08879 2.05215 2.11005 2.12099 2.10147 2.09231 2.08941 2.04897 2.06181 2.17241 2.11068 2.08566 2.08685 2.04088 2.10600 2.13631 0.06182 2.88245 2.42011 -1.04244 -0.06368 3.06251 -2.38370 0.74249 3.01506 0.95250 -1.16170 -1.00742 -3.06998 1.09900 3.05451 -0.03571 0.25544 -2.83477 2.75134 -0.40828 -0.76938 2.35418 -0.04555 -3.12650 3.08158 0.00064 0.02083 -3.12162 -3.10499 0.03575 0.00750 -3.13324 -3.13174 0.01070 -0.01033 3.13333 3.12897 -0.01056 -3.04000 0.04233 0.12016 -3.08069 -1.22737 0.87231 2.97650 1.89416 -2.28935 -0.18515 0.00348 3.09437 -3.09508 -0.00418 3.13049 0.01212 0.00688 -3.11149 3.13782 -0.04090 -0.02208 3.08238 0.01319 -3.13443 3.13119 -0.01642 0.01740 3.14095 -3.08666 0.03689 -0.01783 3.13244 3.12983 -0.00307 0.00235 3.13526 -3.12107 0.01184 -3.13962 0.00217 -0.00015 -3.14154 3.13939 -0.00265 -0.00021 3.14093 3.14139 0.00046 -0.00040 -3.14134 0.00028 3.14150 -3.14086 0.00036 -3.14132 0.00029 -0.00038 3.14123 0.00000 3.14158 -3.14122 0.00036 -0.00007 0.00000 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00012 -0.00008 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00007 0.00015 -0.00011 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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0.00003 -0.00001 -0.00004 0.00024 -0.00022 0.00006 -0.00002 -0.00009 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00006 0.00019 0.00014 -0.00018 -0.00023 0.00009 0.00044 0.00030 0.00064 -0.00047 -0.00050 -0.00051 -0.00073 -0.00076 -0.00076 -0.00040 -0.00038 -0.00034 -0.00032 0.00036 0.00025 0.00028 0.00018 -0.00078 -0.00047 -0.00046 -0.00015 0.00141 0.00137 0.00107 0.00103 0.00142 0.00147 0.00144 0.00148 -0.00027 -0.00040 -0.00029 -0.00042 -0.00003 -0.00033 -0.00045 -0.00075 -0.00104 -0.00106 -0.00112 -0.00059 -0.00060 -0.00067 0.00026 0.00024 0.00046 0.00044 0.00001 -0.00006 0.00012 0.00005 0.00006 -0.00019 -0.00005 -0.00030 -0.00009 -0.00005 -0.00001 0.00002 -0.00006 -0.00005 0.00020 0.00021 -0.00002 0.00005 -0.00005 0.00001 0.00009 0.00003 0.00008 0.00002 -0.00021 -0.00059 -0.00008 -0.00046 0.00032 0.00010 0.00020 -0.00003 0.00006 -0.00004 0.00044 0.00035 -0.00020 -0.00008 0.00003 0.00014 -0.00006 -0.00012 0.00004 -0.00002 0.00008 0.00014 -0.00004 0.00002 2.66687 2.41161 2.39552 2.71060 2.70129 2.80828 2.67016 2.69990 2.65761 2.63255 1.95059 2.66138 2.67976 1.93160 2.62428 2.83625 2.77568 2.67934 2.68071 2.07919 2.07919 2.09413 2.09292 2.08937 2.07794 2.66545 2.06453 2.66652 2.06906 2.67342 2.06999 2.67229 2.07033 2.06952 2.68361 2.69178 2.64958 2.06093 2.66183 2.07321 2.65443 2.67185 2.06886 2.06515 1.87319 2.00732 2.07930 1.90917 2.11411 2.20757 2.27158 1.91247 2.09905 2.22996 2.05075 2.00247 1.89042 2.06785 2.32479 2.40755 1.96715 1.90727 2.22858 2.21094 1.84241 2.07507 2.10608 2.10189 1.88875 1.91253 1.95119 1.89425 1.91138 1.90488 1.94912 1.93556 1.90253 1.88207 1.88341 1.91016 2.08219 2.08717 2.11359 2.08618 2.08902 2.10736 2.16913 2.16045 1.95361 2.10730 2.08094 2.09493 2.10274 2.08391 2.09639 2.08577 2.09892 2.09846 2.14812 2.04629 2.08878 2.05220 2.11006 2.12092 2.10146 2.09233 2.08940 2.04899 2.06186 2.17234 2.11069 2.08566 2.08683 2.04090 2.10604 2.13625 0.06201 2.88259 2.41993 -1.04267 -0.06359 3.06295 -2.38341 0.74313 3.01460 0.95200 -1.16221 -1.00814 -3.07074 1.09824 3.05411 -0.03608 0.25510 -2.83509 2.75170 -0.40803 -0.76910 2.35436 -0.04633 -3.12697 3.08113 0.00048 0.02225 -3.12025 -3.10392 0.03677 0.00892 -3.13178 -3.13031 0.01218 -0.01060 3.13293 3.12868 -0.01097 -3.04003 0.04200 0.11971 -3.08144 -1.22842 0.87125 2.97538 1.89357 -2.28995 -0.18582 0.00373 3.09461 -3.09462 -0.00374 3.13050 0.01206 0.00700 -3.11144 3.13789 -0.04110 -0.02212 3.08208 0.01310 -3.13448 3.13118 -0.01640 0.01734 3.14090 -3.08646 0.03710 -0.01785 3.13249 3.12978 -0.00306 0.00244 3.13528 -3.12099 0.01186 -3.13984 0.00158 -0.00022 3.14119 3.13972 -0.00255 -0.00001 3.14091 3.14145 0.00042 0.00004 -3.14100 0.00008 3.14142 -3.14083 0.00050 -3.14138 0.00018 -0.00035 3.14121 0.00008 -3.14147 -3.14125 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000022 0.004961 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304601e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 23 10 16 5 8 12 10 11 9 16 32 16 20 38 9 13 10 14 15 26 27 28 29 30 31 17 33 18 34 19 35 19 36 37 21 22 23 39 24 40 25 25 41 42 1.4113 1.2762 1.2676 1.4344 1.4295 1.4861 1.413 1.4287 1.4064 1.3931 1.0322 1.4083 1.4181 1.0222 1.3887 1.5009 1.4688 1.4178 1.4185 1.1003 1.1003 1.1082 1.1076 1.1056 1.0996 1.4105 1.0925 1.4111 1.0949 1.4147 1.0954 1.4141 1.0956 1.0951 1.4201 1.4244 1.4021 1.0906 1.4086 1.0971 1.4047 1.4139 1.0948 1.0928 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 8 4 4 10 9 9 16 16 16 20 4 4 9 6 6 8 2 2 5 5 5 14 4 4 4 26 26 27 8 8 8 29 29 30 11 11 17 11 11 18 3 3 6 14 14 19 15 15 19 17 17 18 7 7 21 20 20 23 20 20 24 1 1 21 22 22 25 23 23 24 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 8 12 12 10 11 11 16 32 32 20 38 38 9 13 13 8 10 10 5 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 17 33 33 18 34 34 6 7 7 19 35 35 19 36 36 18 37 37 21 22 22 23 39 39 24 40 40 21 25 25 25 41 41 24 42 42 107.3259 115.0083 119.1515 109.3902 121.1295 126.4827 130.1494 109.5861 120.2594 127.7651 117.5017 114.7331 108.3086 118.4845 133.1991 137.9239 112.7222 109.2849 127.687 126.6838 105.5573 118.8951 120.666 120.4308 108.2206 109.5768 111.794 108.5307 109.5148 109.1439 111.6623 110.912 109.0034 107.8357 107.9166 109.4424 119.3006 119.5854 121.1003 119.5296 119.6913 120.7443 124.2822 123.7845 111.9334 120.7386 119.2293 120.0312 120.4771 119.4002 120.1146 119.5069 120.2588 120.2324 123.0767 117.2441 119.679 117.5795 120.8969 121.5235 120.4052 119.8804 119.7144 117.3974 118.1329 124.4697 120.9328 119.4994 119.5678 116.9338 120.6649 122.4014 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 12 5 5 12 12 5 5 5 8 8 8 4 4 11 11 4 4 10 10 16 16 32 32 9 9 32 32 20 20 38 38 16 16 38 38 4 4 13 13 4 4 4 9 9 9 6 6 8 8 5 5 15 15 5 5 14 14 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 36 7 7 22 22 7 7 21 21 20 20 39 39 20 20 40 40 1 1 21 21 22 22 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 16 16 16 16 16 16 16 16 20 20 20 20 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 11 10 11 9 13 9 13 26 27 28 26 27 28 2 9 2 9 14 15 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-179.9843 0.0169 -0.022 179.9791 0.0002 -180.001 -179.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2166031999998 AuxInfo=1/0/N:13,12,19,17,18,24,25,22,14,15,21,8,23,20,11,9,10,16,1,7,6,4,5,2,3/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:42FO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s1s21;s22;s23s24;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.078867 0.000000 4.678305 4.769309 0.000000 8.915840 3.513927 4.354793 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7.331780 5.625939 7.302691 8.047921 2.087521 8.591238 9.235918 9.485428 2.066089 3.369861 2.520628 4.479740 3.926360 4.757156 7.742419 8.135984 7.287955 6.234749 6.429539 5.004517 2.138162 6.710628 8.066989 9.027014 10.092540 10.498161 0.000000 2.641598 6.945994 2.180885 6.887549 7.392413 4.172586 2.765628 5.462254 5.124520 6.476864 8.769928 7.797300 5.006920 9.559751 9.504792 2.785365 10.921440 10.878654 11.531817 2.190141 1.090587 3.454729 2.180409 3.931063 3.466452 7.683583 8.820636 7.814536 5.452881 5.620448 3.931442 4.833491 9.217233 9.111511 11.604938 11.530368 12.609752 3.766822 0.000000 5.282962 6.359914 4.902081 8.380179 8.098475 4.696354 2.638392 7.236265 6.099383 6.729441 9.212051 9.586491 7.679529 9.425563 10.275863 4.044710 10.660648 11.422172 11.605038 2.188537 3.453357 1.097094 3.871644 2.172496 3.444995 9.950974 10.411866 9.502707 8.249764 8.455976 6.904766 4.379004 8.760891 10.300593 10.995642 12.276832 12.580843 2.281496 4.364383 0.000000 4.582810 8.814142 6.411563 10.520822 10.408552 6.882057 4.594223 9.258547 8.278014 9.082807 11.586586 11.669719 9.415367 11.877007 12.595286 5.924764 13.129872 13.786455 14.041412 3.446724 3.935320 2.168276 3.401464 1.094794 2.173782 11.896278 12.570290 11.573816 9.928541 10.138775 8.483944 6.744443 11.226885 12.522130 13.484074 14.599231 15.027919 4.606900 5.025845 2.491488 0.000000 2.645075 10.040627 6.345306 10.958707 11.174915 7.622330 5.365464 9.571166 8.898870 10.000575 12.478006 11.973884 9.323275 13.009577 13.353023 6.362234 14.334557 14.651607 15.115823 3.948785 3.462075 3.458119 2.175574 2.202110 1.092825 11.972165 12.968837 11.906357 9.750059 9.943820 8.266677 7.821798 12.472591 13.089065 14.836287 15.373603 16.155231 5.834139 4.352329 4.363187 2.539884 0.000000 0.6591672 0.0746287 0.0682930 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 262 263 263 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13104 LenP2D= 40630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.59D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.44459299464 -1163.21803044691 0.226562547725 -1163.78878818907 -0.570757742158 -1163.86613052182 -0.077342332751 -1163.92559609900 -0.059465577179 -1163.93780004983 -0.012203950824 -1163.94110578327 -0.003305733442 -1163.94130903175 -0.000203248483 -1163.94135982079 -0.000050789044 -1163.94140059802 -0.000040777229 -1163.94140582038 -0.000005222354 -1163.94140317854 0.000002641838 -1163.94140733361 -0.000004155069 -1163.94140745361 -0.000000120005 -1163.94140746027 -0.000000006656 -1163.94140746048 -0.000000000211 -1163.94140746055 -0.000000000067 -1163.94140746054 0.000000000007 -1163.94140746 18 1.159253515136e+03 -6.772531197896e+03 2.421976491753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43638904e-01 6.24216089e-01 -6.01430819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009485217 0.016884838 0.056484678 -0.011188303 -0.067110227 -0.052432133 0.005333638 0.015308585 0.058970303 -0.019140517 -0.004148853 0.011686285 0.006154752 0.009537584 -0.013664414 -0.001432650 -0.011250191 0.010866218 0.006166402 0.004162474 0.006249237 0.021134334 -0.005679491 -0.007828990 0.010800945 -0.003288862 -0.004615263 0.003373080 0.065544827 0.054321271 -0.019070164 -0.001306163 0.006718535 0.008872732 0.005000677 0.003475900 -0.014852188 0.013800205 0.011458909 -0.007819902 -0.006456664 0.000698438 -0.003101053 0.008165297 0.002330152 -0.012511458 -0.015782677 -0.071064264 0.001840436 -0.009250209 -0.003241181 0.007647327 0.006050257 -0.000442893 0.010406412 -0.004132809 -0.002239734 0.014037536 -0.004546008 -0.012580156 0.006093008 0.002746308 0.008100669 0.002574486 -0.000316893 -0.001105562 0.004623264 -0.011983255 -0.040802252 -0.007972086 -0.002507946 -0.007095362 -0.005309241 -0.000130652 0.000804307 0.000318355 -0.001075597 0.000161198 -0.002066211 0.001609098 -0.002906788 -0.003851121 -0.002136514 -0.001297239 0.005993775 0.001092828 -0.003888596 0.004668745 0.000786225 -0.000096649 0.000196809 0.000015381 -0.001771672 -0.002770136 0.000592571 -0.000545928 0.000368651 0.001349995 0.001452407 -0.002503930 0.003230343 0.000760598 0.000389733 -0.003560894 -0.000549749 0.003014768 0.002849985 -0.000234803 0.004930415 -0.001609590 -0.000862623 0.001345673 0.000298330 0.001346782 -0.004754641 -0.001253394 -0.002542351 0.002558839 -0.001845855 -0.006188762 -0.001891778 -0.000579862 -0.001604645 -0.003123521 0.000926797 0.003716123 0.071064264 0.016337823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.96537878772 -1163.96576914663 -0.000390358910 -1163.96576920738 -0.000000060750 -1163.96577062736 -0.000001419980 -1163.96586735665 -0.000096729285 -1163.96586381183 0.000003544815 -1163.96586834696 -0.000004535128 -1163.96587393639 -0.000005589432 -1163.96587415687 -0.000000220478 -1163.96587416071 -0.000000003843 -1163.96587416083 -0.000000000118 -1163.96587416088 -0.000000000046 -1163.96587416096 -0.000000000082 -1163.96587416 13 1.158421024760e+03 -6.718396717592e+03 2.395246639103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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0.94778 0.82056 -0.06864 -0.18291 0.14579 1.17425 0.81433 0.73460 0.72568 0.90685 0.96592 0.81759 0.17509 0.21154 0.12846 1.17414 0.81430 0.72131 0.72553 0.97942 0.87426 0.90025 0.27619 0.15666 0.17948 1.17437 0.81407 0.75397 0.55099 0.91939 0.91086 0.78997 0.10542 0.13081 0.21063 1.17435 0.81409 0.75003 0.53837 0.89860 0.92908 0.79805 0.06780 0.18566 0.22910 1.17444 0.81437 0.78858 0.13414 0.84719 0.83972 0.81477 0.14567 0.07069 0.11297 1.17442 0.81413 0.75606 0.53196 0.89028 0.93803 0.77500 0.00296 0.11951 0.21206 1.17442 0.81415 0.75548 0.52769 0.90191 0.92647 0.77576 0.09243 0.03746 0.20410 1.17441 0.81418 0.75481 0.53576 0.91381 0.90630 0.78502 0.14677 -0.01414 0.23225 1.17441 0.81411 0.76808 0.29421 0.81598 0.89812 0.85252 -0.10543 -0.09293 0.05359 1.17427 0.81410 0.74625 0.56960 0.92218 0.88578 0.84826 0.08469 0.20145 0.22970 1.17431 0.81415 0.74406 0.55637 0.91092 0.88170 0.84289 0.13357 0.19779 0.22546 1.17455 0.81391 0.78153 0.33240 0.94596 0.73614 0.79728 -0.11260 0.05664 0.11951 1.17442 0.81416 0.75750 0.50619 0.92186 0.86912 0.81218 0.00678 0.10336 0.18702 1.17432 0.81418 0.74802 0.54763 0.93639 0.87010 0.83208 0.16496 0.12687 0.19282 0.51103 0.23327 0.51098 0.21986 0.50879 0.25084 0.50735 0.25854 0.50698 0.25929 0.49563 0.16955 0.48136 0.18900 0.50980 0.20822 0.51335 0.22069 0.51528 0.25429 0.51563 0.25444 0.51538 0.25245 0.49778 0.19769 0.49822 0.17142 0.51508 0.26247 0.51520 0.25355 0.50950 0.23406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.209965 -0.294762 -0.297910 -0.131377 -0.249418 -0.444975 -0.503473 0.351565 0.037468 0.057498 0.455193 -0.654297 -0.801545 -0.360489 -0.385129 0.257477 -0.214403 -0.209874 -0.249175 0.527341 -0.476287 -0.481211 0.354675 -0.152604 -0.407380 0.255693 0.269160 0.240369 0.234114 0.233733 0.334822 0.329635 0.281981 0.265961 0.230431 0.229931 0.232175 0.304529 0.330361 0.222457 0.231256 0.256447 0.00000 1.62816464e+00 -5.93121825e-01 1.31104169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1384 -1.5076 0.3332 4.4170 -127.7882 -147.1752 -144.5173 23.4870 16.9011 2.7950 12.0387 -7.3483 -4.6904 23.4870 16.9011 2.7950 111.3555 -161.4765 48.2142 61.1348 -132.9817 -84.3657 10.3966 -43.3796 3.2535 17.3984 -15332.2188 -1659.4853 -1040.8907 1525.4481 419.6577 1112.2843 -418.2421 359.8236 -418.8866 -3169.5654 -3002.4111 -442.1197 -70.7230 134.6729 411.7107 0 -1163.9658742 5.033E-9 1.926E-5 8.9504956,-5.4633066,-3.4871891,17.4620006,12.5655839,2.0780324 C01 [X(C18H17F1N4O2)] 1.6281646 -0.5931218 0.1311042 @ 0.000024948 -0.000055758 -0.000042474 -0.000004890 0.000008165 -0.000005041 -0.000032323 0.000019648 0.000016634 -0.000007075 -0.000008152 -0.000011837 0.000010049 0.000004021 0.000004962 -0.000024081 0.000004373 -0.000014528 -0.000023429 0.000011514 -0.000002868 0.000049628 -0.000039098 -0.000009453 -0.000035863 0.000025525 0.000044025 0.000011500 0.000012672 -0.000009191 -0.000020454 -0.000000151 0.000009600 -0.000026361 0.000005004 -0.000010861 -0.000021938 -0.000019962 0.000034471 -0.000001014 0.000000491 -0.000010599 0.000024610 0.000010739 0.000008562 0.000018686 -0.000054889 -0.000035670 0.000004488 0.000006133 0.000004347 -0.000008746 0.000004415 0.000001681 0.000001637 -0.000001571 -0.000001813 0.000021953 0.000006761 0.000010334 0.000011223 -0.000024015 -0.000045202 -0.000008724 -0.000006070 0.000011055 -0.000043209 0.000077359 0.000057488 0.000004113 0.000012454 -0.000009397 0.000012573 -0.000017802 -0.000007884 -0.000007204 0.000005909 0.000000213 0.000001209 -0.000009142 0.000010091 0.000001163 0.000000028 0.000005950 -0.000012894 0.000015692 -0.000006609 0.000024490 0.000009981 -0.000010558 0.000039888 0.000004440 0.000014142 0.000019573 0.000000720 -0.000004098 0.000001633 0.000001077 -0.000000817 0.000000036 -0.000000670 -0.000007716 0.000001874 0.000002778 -0.000001923 0.000000215 0.000003032 0.000003766 0.000001895 0.000002959 0.000000508 -0.000001072 -0.000004408 0.000003317 -0.000002561 -0.000004937 0.000018749 -0.000000138 -0.000002632 -0.000004823 -0.000000012 0.000000148 -0.000003463 -0.000005393 -0.000006780 -0.000003069 323.2166031999998 AuxInfo=1/0/N:13,12,19,17,18,24,25,22,14,15,21,8,23,20,11,9,10,16,1,7,6,4,5,2,3/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:42FO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s1s21;s22;s23s24;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000287146 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H17FN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.2166031999998 0 1 AuxInfo=1/0/N:13,12,19,17,18,24,25,22,14,15,21,8,23,20,11,9,10,16,1,7,6,4,5,2,3/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:42FO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s1s21;s22;s23s24;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15666.inp" -scrdir="/scratch/" chk=000287146-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287146 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 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000034 0.109177 0.026511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.124057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.7632415677 284 668 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2166031999998 AuxInfo=1/0/N:13,12,19,17,18,24,25,22,14,15,21,8,23,20,11,9,10,16,1,7,6,4,5,2,3/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:42FO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s1s21;s22;s23s24;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.452192 0.000000 4.817230 5.099031 0.000000 9.509043 3.563574 4.710995 0.000000 10.032002 2.414561 5.240871 1.434402 0.000000 6.729095 2.787876 2.353101 3.684930 3.574973 0.000000 4.897870 4.706465 2.361307 5.927237 5.893677 2.321629 0.000000 8.082512 3.561022 3.288149 1.429477 2.306986 2.608793 4.683426 0.000000 7.757329 2.454688 3.014141 2.284565 2.295063 1.406359 3.695479 1.388742 0.000000 9.081022 1.276163 4.434370 2.323793 1.413037 2.393944 4.651925 2.330942 1.468793 0.000000 11.404517 3.058211 6.628273 2.493539 1.428734 4.868444 7.156329 3.652079 3.671202 2.537457 0.000000 10.363814 4.741499 5.672340 1.486086 2.463384 4.921486 7.095827 2.514252 3.551686 3.563119 3.081544 0.000000 7.490276 5.015233 3.033750 2.518414 3.719433 3.465483 5.041518 1.500863 2.652313 3.816314 4.977352 3.022232 0.000000 12.167862 3.067437 7.483340 3.744454 2.451376 5.464164 7.644318 4.752980 4.470051 3.087343 1.417843 4.229648 6.158314 0.000000 12.124259 4.319837 7.355285 2.936043 2.474055 5.851913 8.129666 4.250286 4.589478 3.700086 1.418548 3.265556 5.343142 2.461701 0.000000 5.338205 4.161267 1.267625 4.652676 4.826192 1.393124 1.408347 3.338431 2.538740 3.755338 6.167262 5.782628 3.635726 6.839281 7.054288 0.000000 13.527375 4.332629 8.842605 4.911750 3.739831 6.822094 8.975617 6.040332 5.833030 4.454297 2.440740 5.226597 7.398556 1.410497 2.826639 8.199490 0.000000 13.493716 5.294357 8.739605 4.332064 3.757193 7.139916 9.396107 5.658075 5.928643 4.900954 2.444698 4.482585 6.740713 2.832295 1.411073 8.383889 2.443739 0.000000 14.152139 5.307958 9.410855 5.156324 4.256221 7.566084 9.781378 6.427572 6.459791 5.213404 2.827593 5.336547 7.656922 2.455767 2.452548 8.897230 1.414723 1.414118 0.000000 3.694289 6.116692 2.982487 7.188642 7.266038 3.694370 1.418094 5.869192 5.022073 6.057058 8.549537 8.301981 5.969354 9.061971 9.482479 2.537847 10.392541 10.765248 11.185163 0.000000 2.403913 7.085289 2.883389 7.533437 7.865485 4.419608 2.495185 6.130061 5.571411 6.806399 9.213786 8.528856 5.874264 9.883616 10.034814 3.056638 11.238088 11.376147 11.932947 1.420127 0.000000 4.185874 6.780228 4.386428 8.353171 8.259617 4.717686 2.426811 7.100554 6.110818 6.954949 9.465663 9.511440 7.330834 9.822864 10.465939 3.776734 11.108270 11.684306 11.984976 1.424429 2.459466 0.000000 1.411325 8.417938 4.241657 8.923216 9.266650 5.800539 3.740825 7.513422 6.972739 8.192506 10.610824 9.892976 7.173487 11.262274 11.425678 4.451681 12.612453 12.763551 13.318124 2.413775 1.402083 2.774561 0.000000 3.690901 8.187336 5.376088 9.625828 9.612412 6.047370 3.727391 8.323652 7.420070 8.331631 10.840972 10.747525 8.397862 11.225844 11.812412 4.986671 12.514462 13.047015 13.378040 2.458473 2.840559 1.408591 2.402364 0.000000 2.415451 8.950396 5.345386 9.908242 10.093437 6.535126 4.272691 8.532299 7.823064 8.910158 11.391720 10.946755 8.354903 11.916756 12.280711 5.290509 13.242359 13.575313 14.027686 2.856343 2.483584 2.455753 1.404657 1.413895 0.000000 10.164876 5.604228 5.649664 2.107489 3.378444 5.343843 7.371064 2.764071 4.043716 4.363304 4.040012 1.100253 2.702946 5.270988 3.991331 5.992609 6.220642 5.183910 6.189923 8.469446 8.516937 9.760156 9.837775 10.922217 10.983113 0.000000 11.404575 5.078774 6.672308 2.124798 2.694336 5.730951 7.980986 3.423875 4.329775 4.023286 2.757393 1.100262 4.038084 3.859380 2.616529 6.703027 4.613575 3.638365 4.527596 9.235866 9.527551 10.404094 10.903685 11.674617 11.929410 1.786225 0.000000 10.349224 4.811784 5.746888 2.158548 2.820283 4.977242 7.074398 2.859666 3.708412 3.718484 3.523037 1.108168 3.344554 4.401904 4.002796 5.817408 5.461211 5.139926 5.778071 8.264455 8.512841 9.441285 9.860061 10.668835 10.884975 1.803659 1.799531 0.000000 7.838529 5.563714 3.622470 2.912530 4.135643 4.131211 5.641395 2.169445 3.305788 4.359019 5.356722 2.900203 1.107556 6.474538 5.751569 4.272467 7.707382 7.113020 7.990855 6.515173 6.349454 7.876759 7.602681 8.905248 8.809248 2.468984 3.972148 2.937130 0.000000 8.002155 5.635406 3.776009 2.760168 4.093308 4.277732 5.832799 2.158595 3.401261 4.413651 5.165091 3.155357 1.105609 6.473104 5.235908 4.443638 7.597815 6.584683 7.655063 6.711520 6.533224 8.081546 7.786011 9.110891 9.005010 2.571209 4.012782 3.757323 1.788622 0.000000 6.395118 5.269382 2.073889 3.419311 4.433998 3.165587 4.285467 2.129922 2.816099 4.203060 5.767427 4.082751 1.099622 6.875457 6.226892 2.926663 8.166757 7.634666 8.506537 5.055483 4.835243 6.452677 6.106432 7.441948 7.318731 3.797396 5.106146 4.310007 1.784706 1.800246 0.000000 7.261704 2.232161 3.265102 4.197236 3.726620 1.032190 2.474643 3.371133 2.004121 2.351012 4.853504 5.470454 4.416957 5.203510 5.953599 2.110791 6.518840 7.134492 7.385474 3.887345 4.875730 4.639414 6.191560 6.033774 6.729870 6.037592 6.163338 5.491623 5.057571 5.197560 4.190406 0.000000 11.781684 2.531324 7.223622 4.048578 2.664676 5.080293 7.137472 4.807335 4.274597 2.850442 2.175636 4.614340 6.257622 1.092504 3.446916 6.462162 2.185179 3.924626 3.450695 8.547866 9.454873 9.219271 10.808587 10.623951 11.383089 5.689240 4.451468 4.576107 6.537495 6.742162 6.863905 4.689626 0.000000 11.696505 4.761138 6.984191 2.627603 2.704255 5.786727 8.020582 3.891655 4.489812 3.928935 2.179396 2.943180 4.760385 3.449339 1.094908 6.852288 3.920584 2.183936 3.447696 9.310178 9.725409 10.383796 11.100221 11.683052 12.038087 3.403851 2.396008 3.896437 5.220082 4.464503 5.668901 6.055431 4.343993 0.000000 14.180472 4.801040 9.578200 5.866696 4.616288 7.451472 9.505208 6.920184 6.579587 5.145343 3.431054 6.171471 8.316129 2.167555 3.921992 8.843423 1.095392 3.438112 2.180014 10.916716 11.848149 11.528223 13.201255 12.936235 13.747405 7.199917 5.586421 6.284761 8.596198 8.587598 9.042559 7.031118 2.509834 5.015737 0.000000 14.120197 6.283782 9.406062 4.988297 4.640413 7.960781 10.199148 6.318195 6.727829 5.820974 3.435532 5.025765 7.252679 3.927820 2.170074 9.142946 3.438890 1.095572 2.180514 11.537841 12.077033 12.496375 13.453738 13.836657 14.309741 5.552420 4.113415 5.785447 7.630970 6.940761 8.172430 8.021175 5.020080 2.508901 4.347121 0.000000 15.224647 6.305714 10.495371 6.226848 5.351345 8.633555 10.825902 7.513131 7.547824 6.285705 3.922731 6.334181 8.720042 3.446843 3.444476 9.969536 2.182246 2.181418 1.095140 12.229445 12.998965 12.995294 14.379589 14.390270 15.067779 7.150229 5.457514 6.767220 9.042375 8.675577 9.581484 8.417141 4.356170 4.353454 2.514787 2.515238 0.000000 5.737527 4.261898 3.244354 6.109175 5.830713 2.431527 1.022156 5.013659 3.826504 4.481247 6.988005 7.331779 5.625938 7.302690 8.047920 2.087520 8.591238 9.235918 9.485428 2.066089 3.369860 2.520629 4.479740 3.926360 4.757156 7.742418 8.135983 7.287954 6.234749 6.429539 5.004517 2.138161 6.710627 8.066989 9.027013 10.092539 10.498161 0.000000 2.641598 6.945994 2.180886 6.887548 7.392413 4.172587 2.765629 5.462254 5.124521 6.476864 8.769928 7.797300 5.006921 9.559751 9.504792 2.785365 10.921440 10.878654 11.531818 2.190141 1.090587 3.454729 2.180409 3.931063 3.466452 7.683583 8.820636 7.814537 5.452882 5.620448 3.931442 4.833491 9.217233 9.111512 11.604938 11.530368 12.609751 3.766822 0.000000 5.282962 6.359915 4.902082 8.380179 8.098475 4.696355 2.638392 7.236265 6.099384 6.729442 9.212051 9.586491 7.679530 9.425563 10.275864 4.044710 10.660648 11.422173 11.605039 2.188538 3.453357 1.097094 3.871644 2.172497 3.444995 9.950975 10.411866 9.502708 8.249765 8.455976 6.904767 4.379004 8.760891 10.300593 10.995642 12.276832 12.580843 2.281497 4.364384 0.000000 4.582810 8.814142 6.411563 10.520822 10.408552 6.882057 4.594222 9.258547 8.278014 9.082807 11.586585 11.669719 9.415367 11.877007 12.595286 5.924764 13.129872 13.786455 14.041412 3.446724 3.935320 2.168276 3.401463 1.094794 2.173782 11.896278 12.570289 11.573816 9.928541 10.138775 8.483944 6.744442 11.226885 12.522130 13.484074 14.599230 15.027918 4.606900 5.025845 2.491487 0.000000 2.645075 10.040627 6.345306 10.958707 11.174915 7.622331 5.365465 9.571167 8.898871 10.000576 12.478006 11.973884 9.323276 13.009577 13.353023 6.362235 14.334558 14.651608 15.115824 3.948786 3.462075 3.458120 2.175574 2.202110 1.092826 11.972165 12.968837 11.906358 9.750060 9.943820 8.266677 7.821798 12.472591 13.089066 14.836287 15.373603 16.155231 5.834140 4.352329 4.363187 2.539884 0.000000 C18H17FN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2166031999998 AuxInfo=1/0/N:13,12,19,17,18,24,25,22,14,15,21,8,23,20,11,9,10,16,1,7,6,4,5,2,3/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:42FO1O1NNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s2s5s9;s5;s4;s8;s11;s11;s3s6s7;s14;s15;s17s18;s7;s20;s20;s1s21;s22;s23s24;s12;s12;s12;s13;s13;s13;s6;s14;s15;s17;s18;s19;s7;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6591673 0.0746287 0.0682930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13104 LenP2D= 40630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.59D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.47408599061 -1163.10423292818 0.369853062435 -1163.79800538987 -0.693772461691 -1163.88674489746 -0.088739507588 -1163.93895313400 -0.052208236545 -1163.96108870790 -0.022135573899 -1163.96545176520 -0.004363057305 -1163.96572644451 -0.000274679302 -1163.96580941341 -0.000082968902 -1163.96581302580 -0.000003612391 -1163.96586906812 -0.000056042322 -1163.96587424926 -0.000005181141 -1163.96586940425 0.000004845012 -1163.96587492962 -0.000005525366 -1163.96587517507 -0.000000245457 -1163.96587517916 -0.000000004085 -1163.96587517923 -0.000000000076 -1163.96587517930 -0.000000000066 -1163.96587517930 0.000000000005 -1163.96587518 19 1.158421045279e+03 -6.718396771921e+03 2.395246609895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 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= 640000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 8.00D+02 1.21D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.82D+02 2.33D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.05D+00 1.13D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.77D-04 1.54D-03. 102 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 9.46D-08 3.02D-05. 16 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.07D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.72D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 625 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.518 -4.259 241.079 -8.304 14.649 116.846 627.885 -17.898 553.187 -24.436 58.666 199.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5883.200S 2018-04-15T19:21:13.000+02:00 -24.26485 -18.74520 -18.74286 -14.08420 -14.08303 -14.05323 -14.05004 -10.04640 -10.00488 -9.98679 -9.96955 -9.96600 -9.96557 -9.95702 -9.94941 -9.92071 -9.91995 -9.91889 -9.91645 -9.91626 -9.91465 -9.91447 -9.91185 -9.90775 -9.89844 -1.09274 -0.99046 -0.97571 -0.93349 -0.88339 -0.86377 -0.82237 -0.78383 -0.77645 -0.74689 -0.69606 -0.69336 -0.68770 -0.68593 -0.65506 -0.64094 -0.61204 -0.57727 -0.57324 -0.56637 -0.55862 -0.53827 -0.52598 -0.50861 -0.50077 -0.48640 -0.46358 -0.45318 -0.44790 -0.44089 -0.43319 -0.42552 -0.42273 -0.41338 -0.40977 -0.39872 -0.39641 -0.39171 -0.38769 -0.38511 -0.38206 -0.37599 -0.37411 -0.37019 -0.35471 -0.34896 -0.34433 -0.34109 -0.33544 -0.33222 -0.32756 -0.31609 -0.30514 -0.29875 -0.29201 -0.27331 -0.25165 -0.23844 -0.22730 -0.22663 -0.22154 -0.20910 -0.20095 -0.17912 -0.06855 -0.05095 -0.04812 -0.04107 -0.03222 0.00025 0.02506 0.04739 0.05501 0.05552 0.07467 0.08215 0.08467 0.09194 0.09544 0.09970 0.10364 0.11067 0.11950 0.12432 0.12809 0.13151 0.13630 0.13937 0.14166 0.14624 0.15164 0.15417 0.16233 0.16877 0.17999 0.18210 0.18838 0.19107 0.20003 0.20692 0.21000 0.21726 0.22064 0.22687 0.23479 0.23626 0.25126 0.25229 0.26456 0.26783 0.27043 0.27316 0.27936 0.28244 0.28802 0.28990 0.29770 0.30004 0.30640 0.30987 0.32451 0.32775 0.33089 0.33707 0.33990 0.34371 0.35207 0.35305 0.35610 0.36010 0.36545 0.36678 0.37396 0.37974 0.38074 0.38460 0.38841 0.39146 0.39479 0.39895 0.40360 0.40724 0.41148 0.41931 0.42399 0.42900 0.43262 0.43389 0.44605 0.46767 0.47088 0.47128 0.48531 0.49118 0.49911 0.50027 0.51161 0.52228 0.53575 0.54129 0.54936 0.56767 0.58032 0.59711 0.60253 0.60800 0.61614 0.62010 0.62660 0.62886 0.64564 0.64797 0.65688 0.68506 0.69313 0.70649 0.71362 0.72675 0.75342 0.77283 0.79290 0.79708 0.80640 0.81320 0.84235 0.84708 0.85797 0.88253 0.89393 0.89846 0.90014 0.90236 0.90775 0.93064 0.94575 0.94752 0.95066 0.96320 0.97707 0.97862 0.99683 1.00760 1.01133 1.02169 1.03252 1.04715 1.06903 1.08170 1.09200 1.10021 1.10786 1.11811 1.12241 1.13507 1.15077 1.16343 1.17147 1.18474 1.20179 1.23191 1.25612 1.27217 1.30903 1.32348 1.36659 1.38172 1.42042 1.45350 1.48299 1.49609 1.53784 1.70832 1.71116 1.93899 22.26852 22.29206 22.36430 22.40552 22.51313 22.52874 22.53540 22.54810 22.55367 22.57123 22.62164 22.62510 22.63550 22.66742 22.66927 22.71400 22.75922 22.76021 31.46278 31.47449 31.51548 31.52274 41.54643 41.56664 52.99933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.209961 -0.294733 -0.297990 -0.131403 -0.249245 -0.445040 -0.503400 0.351577 0.037518 0.057346 0.455129 -0.654309 -0.801568 -0.360460 -0.385121 0.257655 -0.214354 -0.209929 -0.249212 0.527208 -0.476313 -0.481096 0.354696 -0.152634 -0.407369 0.255692 0.269162 0.240378 0.234103 0.233717 0.334840 0.329634 0.282009 0.265932 0.230402 0.229966 0.232194 0.304521 0.330335 0.222407 0.231271 0.256444 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 F O O N N N N C C C C C C C C C C C C C C C C C C -0.209961 -0.294733 -0.297990 -0.131403 -0.249245 -0.115406 -0.198879 0.351577 0.037518 0.057346 0.455129 0.110924 0.001092 -0.078451 -0.119189 0.257655 0.016048 0.020036 -0.017018 0.527208 -0.145978 -0.258689 0.354696 0.078637 -0.150926 0.00000 -1.68776402e+00 -1.45050205e-01 -3.86976728e-01 4.12517727e+02 -4.25907511e+00 2.41079448e+02 -8.30394967e+00 1.46488962e+01 1.16845592e+02 -1.6405 -0.0002 0.0005 0.0008 3.3024 6.6838 10.7036 25.1452 44.6003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2576 24.9873 44.5937 49.7285 58.5100 69.4707 88.5246 92.5548 135.9752 158.1142 160.0168 190.4778 194.5983 216.7841 224.8414 236.9270 238.9474 255.6825 284.3048 293.9437 313.0661 355.5184 367.1869 396.2041 408.6568 421.9579 432.0087 447.6849 499.3253 503.3926 526.7315 535.3891 563.8305 593.9686 602.3946 614.5185 621.2598 643.4967 682.6893 683.0602 694.0315 698.5219 715.8849 726.8240 737.5763 759.9413 778.9469 791.5214 828.6636 845.2939 865.0641 904.8623 910.2338 918.5693 953.9873 955.9670 973.3887 982.1740 986.4388 992.6223 1001.1290 1020.3780 1035.8923 1053.5019 1064.4448 1083.1830 1087.8807 1103.4149 1125.0482 1132.2971 1167.6960 1173.5126 1181.6200 1187.4133 1194.1912 1246.2432 1266.3168 1276.5058 1292.1422 1321.0742 1345.4920 1358.2658 1386.0025 1394.2871 1407.3384 1432.6495 1435.7794 1445.9943 1462.3394 1473.1803 1479.9635 1485.4577 1487.6409 1496.6405 1518.4537 1540.0536 1589.0830 1599.9517 1603.3305 1614.4963 1624.8923 1648.7212 1672.6187 2971.1084 2972.4912 3049.5821 3088.8657 3111.5348 3121.6989 3130.8877 3131.4391 3141.5239 3155.1562 3155.3016 3167.4815 3185.9642 3187.1924 3203.3554 3384.2534 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