Gaussian 09 GINC-KIMIK2031 CBGUSER 000090330 EM64L-G09RevD.01 16-Jun-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 340.2023999999997 0 1 AuxInfo=1/0/N:25,26,13,15,14,16,17,19,18,20,9,10,11,12,21,22,23,24,7,8,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:42O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;;;s9;s10;s9;s10;s11s13;s12s14;s11s15;s12s16;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s7;s8;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13294.inp" -scrdir="/scratch/" chk=000090330.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 000090330 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 25 25 25 26 26 26 21 22 23 25 24 26 23 24 8 21 35 22 36 13 15 21 14 16 22 17 19 23 18 20 24 17 27 18 28 19 29 20 30 31 32 33 34 37 38 39 40 41 42 1.2285 1.2446 1.3683 1.4317 1.3683 1.4315 1.2383 1.2383 1.3751 1.3816 1.0142 1.396 1.0146 1.3791 1.379 1.4861 1.3949 1.3948 1.4539 1.3948 1.3949 1.4542 1.3948 1.3949 1.4541 1.3948 1.0851 1.3949 1.0863 1.3948 1.086 1.3949 1.087 1.0869 1.0869 1.0864 1.0864 1.093 1.094 1.094 1.0941 1.0939 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 8 8 21 7 7 22 13 13 15 14 14 16 17 17 19 18 18 20 9 9 17 10 10 18 9 9 19 10 10 20 11 11 13 12 12 14 11 11 15 12 12 16 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 37 37 38 4 4 4 40 40 41 3 4 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 26 26 24 24 24 21 21 35 35 8 8 35 35 7 7 36 36 15 15 21 21 13 13 21 21 13 13 15 15 16 16 22 22 14 14 22 22 14 14 16 16 19 19 23 23 17 17 23 23 17 17 19 19 20 20 24 24 18 18 24 24 18 18 20 20 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 25 25 25 24 24 26 26 26 8 8 8 8 21 21 21 21 22 22 22 22 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 16 16 16 16 22 22 22 22 17 17 17 17 19 19 19 19 23 23 23 23 18 18 18 18 20 20 20 20 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 11 37 38 39 6 12 40 41 42 22 36 22 36 1 9 1 9 2 10 2 10 17 27 17 27 19 29 19 29 1 7 1 7 18 28 18 28 20 30 20 30 2 8 2 8 13 31 13 31 15 33 15 33 3 5 3 5 14 32 14 32 16 34 16 34 4 6 4 6 11 31 11 31 12 32 12 32 11 33 11 33 12 34 12 34 -0.0075 -179.9424 179.9937 61.187 -61.2006 -0.0056 -179.95 61.1887 -61.1981 179.9876 -152.5553 31.8182 32.2891 -143.3373 -0.001 -179.1477 174.6841 -4.4626 -0.016 -179.2017 175.2368 -3.949 0.0133 178.0025 179.9892 -2.0215 -0.0031 179.6661 -179.9791 -0.3099 153.8034 -26.999 -26.2197 152.9778 0.0064 178.2859 179.9901 -1.7304 -0.0054 179.729 -179.9891 -0.2547 153.7845 -27.0141 -26.2318 152.9697 0.0109 -179.5629 179.9462 0.3725 -0.0006 -179.9373 -179.9359 0.1274 -179.9994 0.0661 -0.064 -179.9986 0.0066 -179.6147 179.946 0.3247 -0.0056 -179.9462 -179.945 0.1145 -179.9966 0.0593 -0.0572 179.9986 -0.017 179.5666 -178.1175 1.466 -0.007 179.6231 -178.3641 1.2659 -0.0033 179.9365 -179.6821 0.2577 0.005 179.9485 -179.7353 0.2083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 252 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= 17766 NPrTT= 92400 LenC2= 12092 LenP2D= 37811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00501 0.00908 0.01177 0.01259 0.01276 0.01340 0.01373 0.01749 0.01865 0.01891 0.01906 0.01936 0.01940 0.02106 0.02111 0.02130 0.02141 0.02152 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02168 0.02195 0.02234 0.02253 0.02279 0.02344 0.04193 0.04322 0.04587 0.05236 0.10164 0.10278 0.10740 0.10745 0.12832 0.14905 0.15839 0.15996 0.15998 0.16000 0.16000 0.16000 0.16002 0.16002 0.16010 0.16016 0.16025 0.16090 0.16214 0.16279 0.21625 0.21945 0.22003 0.22029 0.22846 0.23012 0.23270 0.24045 0.24459 0.24792 0.24997 0.25000 0.25000 0.25001 0.25006 0.25012 0.25030 0.25083 0.25386 0.25480 0.26922 0.29110 0.32605 0.34347 0.34354 0.34360 0.34410 0.34456 0.34507 0.35162 0.35171 0.35190 0.35232 0.35265 0.35286 0.35330 0.35510 0.36595 0.37705 0.38049 0.40021 0.40765 0.42239 0.42496 0.42722 0.43540 0.45246 0.45374 0.46360 0.46458 0.46482 0.46487 0.46621 0.46690 0.47541 0.48806 0.49132 0.49882 0.50457 0.51298 0.53252 0.85146 0.87713 0.88754 0.89542 RFO step: Lambda=-9.75266780D-08. 1 2 3 0.00171913 0.00000150 0.00000000 0.00000111 0.00000067 0.00000067 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 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 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 2.41861 2.41853 2.64003 2.80059 2.64002 2.80061 2.37318 2.37319 2.63465 2.61228 1.93790 2.61237 1.93797 2.68645 2.68157 2.82645 2.68646 2.68160 2.82632 2.68136 2.68062 2.82133 2.68135 2.68065 2.82134 2.65726 2.07083 2.65727 2.07086 2.65791 2.06799 2.65791 2.06800 2.06844 2.06843 2.06541 2.06541 2.07632 2.08417 2.08414 2.08417 2.08414 2.07631 2.01422 2.01421 2.05476 1.96858 2.25955 2.05477 1.96859 2.25945 2.08287 2.16074 2.03957 2.08292 2.16053 2.03973 2.09012 2.05855 2.13451 2.09017 2.05849 2.13453 2.09782 2.12164 2.06369 2.09779 2.12139 2.06395 2.10420 2.05956 2.11942 2.10418 2.05961 2.11940 2.09838 2.07030 2.11450 2.09837 2.07026 2.11455 2.09295 2.08151 2.10872 2.09293 2.08153 2.10873 2.07563 2.15719 2.05036 2.07576 2.15739 2.05003 2.14356 1.95472 2.18491 2.14356 1.95474 2.18488 1.82892 1.92314 1.92340 1.94144 1.94143 1.90474 1.92313 1.92339 1.82892 1.90472 1.94147 1.94144 0.00112 -3.14077 -3.14067 1.05248 -1.05050 0.00126 -3.14085 1.05228 -1.05066 -3.14083 3.12172 0.00675 0.00377 -3.11120 -0.00150 -3.13966 3.11186 -0.02630 -0.00249 -3.14010 3.10732 -0.03029 -0.00406 3.12867 3.13976 -0.01069 0.00430 -3.13696 -3.13937 0.00255 3.07976 -0.06544 -0.05965 3.07833 -0.00503 3.12539 3.13978 -0.01298 0.00533 -3.13559 -3.13926 0.00301 3.06295 -0.08282 -0.07549 3.06192 0.00245 -3.13756 -3.14042 0.00275 -0.00222 3.13959 3.14071 -0.00067 3.14078 -0.00112 -0.00212 3.13917 0.00302 -3.13656 -3.14033 0.00329 -0.00273 3.13903 3.14070 -0.00074 3.14139 -0.00074 -0.00201 3.13906 0.00071 3.14068 -3.13232 0.00766 0.00088 3.14040 -3.12989 0.00963 -0.00118 3.14020 3.14008 -0.00173 -0.00146 3.13996 3.13943 -0.00233 0.00003 0.00006 -0.00001 -0.00005 -0.00001 -0.00006 0.00004 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00002 0.00008 -0.00013 0.00003 0.00008 -0.00013 0.00003 -0.00006 0.00003 0.00000 -0.00007 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00003 -0.00004 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0.00028 0.00024 0.00030 0.00025 0.00049 -0.00081 -0.00055 -0.00185 0.00028 0.00032 0.00151 0.00155 0.00014 0.00021 0.00168 0.00175 0.00009 0.00025 -0.00001 0.00016 -0.00005 -0.00015 0.00004 -0.00006 0.00192 0.00188 0.00182 0.00179 0.00010 0.00037 0.00002 0.00029 -0.00006 -0.00021 0.00002 -0.00014 0.00274 0.00266 0.00266 0.00258 -0.00002 -0.00004 -0.00003 -0.00005 0.00005 0.00007 0.00007 0.00009 -0.00071 -0.00038 -0.00073 -0.00040 -0.00007 -0.00007 -0.00006 -0.00007 0.00011 0.00012 0.00010 0.00011 -0.00094 -0.00028 -0.00093 -0.00028 -0.00005 -0.00003 -0.00022 -0.00020 -0.00003 -0.00003 -0.00030 -0.00030 -0.00002 -0.00004 0.00009 0.00007 -0.00004 -0.00006 0.00012 0.00010 -0.00001 0.00005 -0.00004 -0.00017 -0.00004 -0.00017 0.00004 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00002 0.00007 0.00005 0.00002 0.00002 0.00002 0.00000 0.00004 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 0.00007 0.00001 -0.00011 0.00012 -0.00004 -0.00004 0.00011 -0.00006 0.00015 -0.00009 -0.00006 0.00015 -0.00008 -0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00009 0.00001 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00007 0.00005 -0.00006 -0.00004 -0.00006 0.00006 0.00005 0.00005 -0.00006 -0.00007 -0.00004 -0.00064 0.00052 0.00004 0.00005 0.00006 -0.00069 0.00057 0.00022 0.00021 0.00020 0.00072 -0.00030 -0.00010 -0.00113 0.00002 0.00013 0.00100 0.00111 0.00003 0.00014 0.00126 0.00136 0.00002 0.00011 0.00000 0.00009 0.00000 -0.00002 0.00002 0.00000 0.00107 0.00094 0.00104 0.00092 0.00005 0.00023 0.00003 0.00021 -0.00003 -0.00007 -0.00001 -0.00005 0.00170 0.00159 0.00167 0.00156 -0.00002 0.00000 -0.00007 -0.00005 0.00004 0.00003 0.00009 0.00008 -0.00109 0.00010 -0.00114 0.00005 -0.00006 -0.00003 -0.00009 -0.00006 0.00008 0.00007 0.00011 0.00010 -0.00120 0.00011 -0.00123 0.00008 -0.00001 -0.00003 -0.00010 -0.00011 -0.00001 -0.00003 -0.00018 -0.00021 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 2.41860 2.41858 2.63998 2.80043 2.63998 2.80045 2.37322 2.37322 2.63469 2.61229 1.93791 2.61237 1.93795 2.68650 2.68160 2.82652 2.68651 2.68162 2.82634 2.68138 2.68062 2.82137 2.68137 2.68065 2.82137 2.65727 2.07084 2.65726 2.07086 2.65793 2.06800 2.65792 2.06801 2.06844 2.06844 2.06542 2.06542 2.07634 2.08419 2.08416 2.08419 2.08416 2.07633 2.01429 2.01428 2.05477 1.96847 2.25967 2.05473 1.96855 2.25957 2.08281 2.16089 2.03947 2.08285 2.16067 2.03965 2.09011 2.05853 2.13455 2.09014 2.05847 2.13457 2.09784 2.12171 2.06361 2.09781 2.12145 2.06388 2.10425 2.05955 2.11938 2.10422 2.05961 2.11935 2.09841 2.07031 2.11447 2.09840 2.07028 2.11451 2.09294 2.08152 2.10873 2.09293 2.08154 2.10872 2.07558 2.15723 2.05037 2.07567 2.15740 2.05011 2.14357 1.95471 2.18491 2.14357 1.95473 2.18488 1.82898 1.92320 1.92345 1.94137 1.94140 1.90468 1.92320 1.92344 1.82897 1.90466 1.94140 1.94141 0.00048 -3.14025 -3.14063 1.05253 -1.05045 0.00056 -3.14027 1.05250 -1.05045 -3.14063 3.12245 0.00644 0.00367 -3.11233 -0.00148 -3.13952 3.11286 -0.02519 -0.00246 -3.13996 3.10858 -0.02893 -0.00404 3.12878 3.13976 -0.01060 0.00430 -3.13698 -3.13935 0.00256 3.08083 -0.06449 -0.05861 3.07926 -0.00498 3.12562 3.13981 -0.01278 0.00530 -3.13566 -3.13927 0.00296 3.06465 -0.08124 -0.07382 3.06348 0.00243 -3.13757 -3.14048 0.00270 -0.00217 3.13962 3.14080 -0.00059 3.13969 -0.00102 -0.00326 3.13922 0.00296 -3.13659 -3.14041 0.00322 -0.00265 3.13910 3.14080 -0.00064 3.14019 -0.00063 -0.00323 3.13914 0.00070 3.14065 -3.13241 0.00754 0.00088 3.14037 -3.13008 0.00942 -0.00121 3.14018 3.14006 -0.00173 -0.00150 3.13994 3.13944 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.007791 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777221e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 25 25 25 26 26 26 21 22 23 25 24 26 23 24 8 21 35 22 36 13 15 21 14 16 22 17 19 23 18 20 24 17 27 18 28 19 29 20 30 31 32 33 34 37 38 39 40 41 42 1.2799 1.2798 1.397 1.482 1.397 1.482 1.2558 1.2558 1.3942 1.3824 1.0255 1.3824 1.0255 1.4216 1.419 1.4957 1.4216 1.419 1.4956 1.4189 1.4185 1.493 1.4189 1.4185 1.493 1.4062 1.0958 1.4062 1.0958 1.4065 1.0943 1.4065 1.0943 1.0946 1.0946 1.093 1.093 1.0987 1.1029 1.1029 1.1029 1.1029 1.0987 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 8 8 21 7 7 22 13 13 15 14 14 16 17 17 19 18 18 20 9 9 17 10 10 18 9 9 19 10 10 20 11 11 13 12 12 14 11 11 15 12 12 16 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 37 37 38 4 4 4 40 40 41 3 4 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 25 25 25 26 26 26 26 26 26 25 26 21 35 35 22 36 36 15 21 21 16 22 22 19 23 23 20 24 24 17 27 27 18 28 28 19 29 29 20 30 30 13 31 31 14 32 32 15 33 33 16 34 34 7 9 9 8 10 10 5 11 11 6 12 12 37 38 39 38 39 39 40 41 42 41 42 42 115.4063 115.4059 117.7289 112.7916 129.4626 117.7298 112.7917 129.457 119.3399 123.8014 116.8586 119.3425 123.7891 116.8682 119.7552 117.9464 122.2983 119.7577 117.9428 122.2994 120.1963 121.5613 118.2405 120.1945 121.5469 118.2556 120.562 118.0043 121.4338 120.5604 118.0072 121.4324 120.2286 118.6196 121.1517 120.2279 118.6172 121.1548 119.9175 119.2615 120.821 119.9161 119.2627 120.8211 118.9247 123.5978 117.4771 118.9322 123.6095 117.4579 122.8168 111.997 125.1862 122.8168 111.9985 125.1847 104.7896 110.1877 110.2027 111.2362 111.2358 109.1335 110.1875 110.202 104.7893 109.1322 111.2382 111.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 26 26 24 24 24 21 21 35 35 8 8 35 35 7 7 36 36 15 15 21 21 13 13 21 21 13 13 15 15 16 16 22 22 14 14 22 22 14 14 16 16 19 19 23 23 17 17 23 23 17 17 19 19 20 20 24 24 18 18 24 24 18 18 20 20 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 23 23 25 25 25 24 24 26 26 26 8 8 8 8 21 21 21 21 22 22 22 22 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 16 16 16 16 22 22 22 22 17 17 17 17 19 19 19 19 23 23 23 23 18 18 18 18 20 20 20 20 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 11 37 38 39 6 12 40 41 42 22 36 22 36 1 9 1 9 2 10 2 10 17 27 17 27 19 29 19 29 1 7 1 7 18 28 18 28 20 30 20 30 2 8 2 8 13 31 13 31 15 33 15 33 3 5 3 5 14 32 14 32 16 34 16 34 4 6 4 6 11 31 11 31 12 32 12 32 11 33 11 33 12 34 12 0.0641 -179.9531 -179.947 60.3026 -60.1895 0.0722 -179.9574 60.2914 -60.1984 -179.9562 178.8615 0.3865 0.2162 -178.2588 -0.0858 -179.8891 178.2964 -1.5069 -0.1428 -179.9146 178.0361 -1.7356 -0.2326 179.2598 179.8951 -0.6125 0.2466 -179.7346 -179.8724 0.1464 176.4575 -3.7492 -3.4177 176.3756 -0.2881 179.0715 179.8964 -0.744 0.3054 -179.6559 -179.8666 0.1722 175.4943 -4.7455 -4.3253 175.4348 0.1403 -179.7692 -179.9327 0.1578 -0.1269 179.8851 179.9494 -0.0386 179.9536 -0.064 -0.1213 179.861 0.1729 -179.7114 -179.9275 0.1883 -0.1563 179.853 179.9486 -0.0421 179.9881 -0.0422 -0.1149 179.8547 0.0405 179.9477 -179.4686 0.4386 0.0507 179.9319 -179.3298 0.5515 -0.0674 179.9204 179.9132 -0.099 -0.0839 179.9067 179.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:25,26,13,15,14,16,17,19,18,20,9,10,11,12,21,22,23,24,7,8,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:42O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;;;s9;s10;s9;s10;s11s13;s12s14;s11s15;s12s16;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s7;s8;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773934 0.000000 6.827339 9.493987 0.000000 9.521070 6.859441 15.801699 0.000000 7.291059 8.766772 2.301977 15.463194 0.000000 8.796611 7.321917 15.462514 2.301933 15.429442 0.000000 2.315809 2.753078 7.227242 8.582044 7.020280 8.425748 0.000000 2.752960 2.315953 8.551167 7.257539 8.393774 7.052300 1.375131 0.000000 2.346901 4.958649 4.883818 10.955360 5.017135 10.610390 2.428494 3.700600 0.000000 4.958152 2.346961 10.925155 4.914897 10.579011 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19.384326 1.102895 12.834148 7.257259 13.651674 6.837265 15.312635 5.091610 16.042710 4.425726 10.774823 9.099649 19.877311 19.631490 19.755053 0.000000 11.259290 8.958416 17.987901 2.131103 17.703152 2.709639 10.565522 9.217962 12.941086 6.873867 15.713386 4.106764 13.425951 6.432739 13.957516 6.141066 14.820923 5.129500 15.305509 4.759903 11.518231 8.341615 17.170413 2.725456 19.438373 1.102878 12.819085 7.255059 13.731341 6.837314 15.306822 5.090085 16.116177 4.424936 10.783404 9.141834 19.946179 19.758849 19.720710 1.797230 0.000000 11.736170 8.846581 18.229593 2.057894 17.764614 3.794262 10.763505 9.477693 13.201692 7.032613 15.901977 4.453885 13.542690 6.902933 14.312870 6.022240 14.912714 5.740708 15.617032 4.645091 11.840034 8.431724 17.325422 3.313697 19.652943 1.098737 12.842849 7.863160 14.191423 6.497826 15.304571 5.971408 16.487665 3.961447 10.840077 9.558596 20.227776 19.879859 19.944960 1.817013 1.816980 0.000000 1.1024637 0.0444989 0.0428144 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= 254 255 255 255 255 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 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= 17766 NPrTT= 92400 LenC2= 11927 LenP2D= 37128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.74D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 250 250 250 250 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1254.26689690357 -1253.85033529471 0.416561608854 -1254.66553657697 -0.815201282261 -1254.77714803846 -0.111611461482 -1254.79397291344 -0.016824874981 -1254.80158059978 -0.007607686342 -1254.80291488299 -0.001334283216 -1254.80301023636 -0.000095353368 -1254.80301571956 -0.000005483197 -1254.80296965659 0.000046062964 -1254.80296770269 0.000001953905 -1254.80297029133 -0.000002588637 -1254.80297027238 0.000000018946 -1254.80297031253 -0.000000040151 -1254.80297031341 -0.000000000881 -1254.80297031362 -0.000000000206 -1254.80297031368 -0.000000000058 -1254.80297031 17 1.250798304376e+03 -6.989728694204e+03 2.455915878749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60767825e-02 -2.20515383e-02 -1.14897679e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 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 0.033535133 -0.053259116 0.007953996 -0.022918996 0.034340023 0.003555918 0.006581419 -0.020850786 -0.004009169 -0.006895698 0.020776409 -0.003974751 -0.014352709 0.024402570 0.004079969 0.014232490 -0.024486411 0.004108164 -0.004328958 -0.005757610 0.000105488 0.018253424 0.008530261 0.000150172 0.038382671 0.003658972 -0.003348325 -0.000891012 -0.012319265 -0.003962409 -0.000922817 -0.005139494 -0.001415292 0.000983310 0.005256501 -0.001422493 -0.017088664 0.023536980 0.003413096 0.007883815 -0.014127709 0.001602725 -0.017366419 -0.016033261 -0.004587150 0.005660131 0.011904785 -0.002443824 0.005119493 0.016440695 0.004510415 -0.006675477 -0.013957813 0.004009702 0.005406286 -0.019916397 -0.003509933 -0.007683270 0.018255626 -0.002998829 -0.028492946 0.035324256 -0.005289507 -0.008658873 -0.016251609 -0.002098568 0.002728129 0.001846605 0.000589734 -0.002380841 -0.001730061 0.000560432 -0.020085614 0.001231693 -0.001294210 0.020288699 -0.001172799 -0.001435467 0.006133775 0.002504585 0.002342863 -0.005612173 -0.002696416 0.002438317 0.006350738 -0.003323858 0.000740992 -0.005861682 0.003234861 0.000566695 -0.006539189 0.003470287 0.000415198 0.006175133 -0.003469251 0.000447754 -0.007429725 0.001825048 -0.000317377 0.007090823 -0.001676384 -0.000296819 -0.001428011 0.006181490 -0.000387373 0.000872309 -0.006505508 -0.000693963 0.002145392 -0.006338712 -0.001196752 -0.003276598 0.006846681 -0.001979263 -0.003770200 0.005493631 0.004059370 0.003247070 -0.006807136 -0.001942496 0.003767787 -0.005502023 0.004124440 -0.002178155 0.006259659 -0.001171468 0.053259116 0.011934440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1254.83558299887 -1254.83568038782 -0.000097388951 -1254.83565702897 0.000023358851 -1254.83565569293 0.000001336036 -1254.83565746935 -0.000001776423 -1254.83565745890 0.000000010453 -1254.83565749960 -0.000000040696 -1254.83565749985 -0.000000000256 -1254.83565750001 -0.000000000156 -1254.83565750003 -0.000000000018 -1254.83565750 10 1.249041570296e+03 -6.913821867157e+03 2.419025547289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817633 -18.817630 -18.768998 -18.768998 -18.757822 -18.757805 -14.089505 -14.089464 -10.039089 -10.039088 -10.028086 -10.028080 -9.958309 -9.958307 -9.949581 -9.949571 -9.945348 -9.945345 -9.939120 -9.939096 -9.932931 -9.932929 -9.931073 -9.931060 -9.928606 -9.928579 -1.017356 -1.017354 -1.009499 -0.965142 -0.938988 -0.938986 -0.919609 -0.815420 -0.809245 -0.793179 -0.735000 -0.724068 -0.703090 -0.702907 -0.674651 -0.667774 -0.631214 -0.617388 -0.602022 -0.581059 -0.571052 -0.561935 -0.525454 -0.524064 -0.508421 -0.507337 -0.489881 -0.480602 -0.471105 -0.434833 -0.434137 -0.432754 -0.432321 -0.429110 -0.422126 -0.421762 -0.404630 -0.402677 -0.398469 -0.398145 -0.394440 -0.390359 -0.387676 -0.379447 -0.375775 -0.372546 -0.371483 -0.350661 -0.347813 -0.343549 -0.330752 -0.328004 -0.327290 -0.311598 -0.311507 -0.297681 -0.267684 -0.267666 -0.254852 -0.254401 -0.250301 -0.249838 -0.244221 -0.239190 -0.238893 -0.228802 -0.211196 -0.119315 -0.108112 -0.061825 -0.061792 -0.054639 -0.040267 0.017069 0.022663 0.024863 0.033216 0.037241 0.052194 0.084624 0.086796 0.086841 0.091691 0.094729 0.098047 0.099346 0.130821 0.143835 0.143916 0.146311 0.146867 0.146888 0.159784 0.160008 0.166040 0.166045 0.173056 0.173892 0.182211 0.183001 0.186710 0.191368 0.192492 0.205115 0.209227 0.216959 0.217065 0.218313 0.227897 0.235816 0.236743 0.245713 0.246418 0.248534 0.261259 0.262754 0.268268 0.268692 0.270230 0.278462 0.285486 0.293158 0.305765 0.307225 0.309248 0.311997 0.316979 0.318456 0.325603 0.334524 0.334703 0.338560 0.349546 0.355556 0.359642 0.359803 0.364290 0.367925 0.370942 0.371095 0.374260 0.376247 0.388022 0.390560 0.391898 0.414241 0.417591 0.418472 0.425943 0.428590 0.432349 0.433081 0.447064 0.457029 0.459445 0.470436 0.472346 0.485757 0.486890 0.489316 0.501955 0.529130 0.535097 0.537175 0.553850 0.570687 0.595771 0.599992 0.604753 0.606026 0.621104 0.622432 0.642323 0.649177 0.655252 0.671557 0.697212 0.698090 0.698396 0.706554 0.710429 0.716801 0.725065 0.734973 0.744685 0.783479 0.784147 0.796660 0.812447 0.818878 0.821030 0.823102 0.832300 0.833363 0.838771 0.854372 0.879359 0.884814 0.887450 0.916781 0.923648 0.930059 0.948707 0.954957 0.974269 0.985570 0.987207 1.002062 1.021411 1.034911 1.036655 1.036663 1.040621 1.049658 1.050248 1.074840 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13252 0.85920 0.97009 0.87115 1.27448 1.04907 1.05161 0.45068 0.25508 0.40069 1.13252 0.85920 0.97009 0.87118 1.27451 1.04905 1.05159 0.45063 0.25500 0.40063 1.13240 0.85929 0.95081 0.89468 0.99315 1.16438 1.25786 0.19175 0.36574 0.47508 1.13240 0.85929 0.95081 0.89468 0.99313 1.16461 1.25764 0.19173 0.36602 0.47482 1.13254 0.85915 0.97608 0.85862 1.27865 1.07767 1.01724 0.41422 0.25182 0.38166 1.13254 0.85915 0.97608 0.85862 1.27867 1.07745 1.01743 0.41428 0.25185 0.38157 1.15913 0.83109 0.82877 0.72711 0.87425 1.02952 1.19759 0.09968 0.13947 0.45581 1.15913 0.83109 0.82880 0.72701 0.87421 1.02954 1.19755 0.09969 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0.78821 0.22138 0.91009 0.83730 0.76272 0.06351 0.05652 0.17396 1.17447 0.81402 0.78820 0.22164 0.91009 0.83732 0.76272 0.06362 0.05638 0.17408 1.17461 0.81385 0.80367 0.24562 0.89877 0.81777 0.73416 0.06611 0.09075 0.17635 1.17461 0.81385 0.80367 0.24562 0.89871 0.81774 0.73425 0.06612 0.09088 0.17621 1.17437 0.81431 0.75210 0.67264 0.66846 0.97905 0.98061 0.06015 0.19432 0.20338 1.17437 0.81431 0.75210 0.67264 0.66853 0.97898 0.98060 0.06019 0.19428 0.20338 0.51748 0.26577 0.51743 0.26549 0.50838 0.21103 0.50840 0.21109 0.50934 0.21492 0.50934 0.21492 0.51090 0.21210 0.51090 0.21209 0.47428 0.16742 0.47423 0.16744 0.51284 0.25241 0.50947 0.24582 0.50945 0.24572 0.50947 0.24582 0.50945 0.24571 0.51284 0.25241 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 O O O O O O 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 -0.314551 -0.314398 -0.285137 -0.285131 -0.247632 -0.247641 -0.342428 -0.342246 0.297471 0.297698 0.252560 0.252543 -0.330514 -0.331027 -0.341822 -0.341953 -0.366270 -0.366085 -0.331169 -0.331134 0.197842 0.197456 0.178349 0.178351 -0.499392 -0.499390 0.216747 0.217083 0.280591 0.280509 0.275740 0.275740 0.277007 0.277010 0.358303 0.358337 0.234753 0.244708 0.244828 0.244709 0.244834 0.234751 0.00000 1.56953992e-04 -7.21159213e-04 -1.19876373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.0018 -0.3047 0.3047 -100.4823 -159.8892 -152.7217 24.0718 -0.1922 -0.0879 37.2154 -22.1915 -15.0240 24.0718 -0.1922 -0.0879 -0.0877 0.0561 26.8215 -0.2038 -0.2310 -25.9704 -0.0451 0.0261 7.6461 -2.6718 -20182.3208 -1278.9937 -175.4608 2302.2874 -16.7682 133.2826 -0.0035 -2.5321 0.9083 -5333.5368 -4740.0723 -248.4146 1.2465 -1.8438 -32.4561 0 -1254.8356575 7.181E-9 2.694E-5 27.6687721,-16.4988243,-11.1699477,17.8968294,-0.1428849,-0.0653696 C01 [X(C18H16N2O6)] 0.000157 -0.0007212 -0.1198764 @ 0.000023895 -0.000025905 -0.000004391 -0.000027321 0.000052321 -0.000009506 -0.000053590 0.000033090 -0.000032165 0.000054864 -0.000033713 -0.000043798 -0.000014664 0.000044427 -0.000031164 0.000012399 -0.000042964 -0.000041920 -0.000033130 -0.000001494 0.000001698 0.000031856 -0.000003174 -0.000005842 0.000057973 0.000023889 -0.000007670 -0.000017582 -0.000015417 -0.000013880 0.000002476 -0.000018615 -0.000032964 0.000000164 0.000016964 -0.000041392 -0.000033442 0.000025780 0.000000379 0.000025055 -0.000021867 -0.000000079 -0.000037099 -0.000007595 0.000003237 0.000020282 0.000004422 0.000009380 0.000021410 0.000021064 -0.000006622 -0.000022934 -0.000016639 -0.000010603 0.000011424 -0.000015638 0.000001421 -0.000013858 0.000012205 0.000001590 -0.000029764 -0.000009853 0.000011276 0.000011515 -0.000034446 0.000023811 -0.000004582 -0.000040634 0.000097813 0.000006158 0.000040829 0.000129646 0.000080177 -0.000034263 -0.000003756 -0.000081299 0.000032803 -0.000003123 0.000005727 0.000003571 0.000005611 -0.000004756 -0.000003101 0.000003297 0.000007682 -0.000003789 0.000000472 -0.000005855 0.000002577 -0.000000681 -0.000007064 0.000004134 0.000001203 0.000006725 -0.000004689 0.000001558 -0.000009835 0.000004606 -0.000000513 0.000010372 -0.000004527 -0.000000690 0.000014966 0.000006828 -0.000005612 -0.000008022 0.000007260 0.000000030 -0.000006420 0.000003278 -0.000001657 -0.000012392 0.000016833 0.000000441 -0.000009877 0.000017251 0.000003590 0.000012677 -0.000014974 -0.000000210 0.000008575 -0.000018003 0.000003580 0.000007117 -0.000002831 -0.000001795 340.2023999999997 AuxInfo=1/0/N:25,26,13,15,14,16,17,19,18,20,9,10,11,12,21,22,23,24,7,8,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:42O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;;;s9;s10;s9;s10;s11s13;s12s14;s11s15;s12s16;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s7;s8;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000090330 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:25,26,13,15,14,16,17,19,18,20,9,10,11,12,21,22,23,24,7,8,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:42O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;;;s9;s10;s9;s10;s11s13;s12s14;s11s15;s12s16;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s7;s8;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12116.inp" -scrdir="/scratch/" chk=000090330-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 000090330 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000027 0.065011 0.014878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.861473e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.9191063784 292 688 292 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 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 0 340.2023999999997 AuxInfo=1/0/N:25,26,13,15,14,16,17,19,18,20,9,10,11,12,21,22,23,24,7,8,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:42O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;;;s9;s10;s9;s10;s11s13;s12s14;s11s15;s12s16;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s7;s8;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758980 0.000000 7.034839 9.686681 0.000000 9.684658 7.035525 16.244841 0.000000 7.509015 8.952988 2.330347 15.868266 0.000000 8.951586 7.508995 15.867407 2.330345 15.823857 0.000000 2.293562 2.652730 7.470735 8.783941 7.216191 8.607989 0.000000 2.652535 2.293652 8.784432 7.470003 8.608614 7.215559 1.394199 0.000000 2.448217 4.937538 5.049222 11.204100 5.132472 10.858104 2.460888 3.736816 0.000000 4.936949 2.448250 11.204756 5.049235 10.858851 5.132381 3.736622 2.460612 6.171880 0.000000 5.112292 7.295274 2.396499 13.937617 2.442732 13.684193 5.157658 6.511734 2.835538 8.890141 0.000000 7.293889 5.112514 13.937556 2.396518 13.684710 2.442722 6.511261 5.157058 8.889653 2.835491 11.663908 0.000000 3.743613 4.854564 4.845879 11.610856 4.295994 11.531562 2.925778 4.319623 1.421608 6.578509 2.449411 9.395973 0.000000 4.854553 3.743110 11.610829 4.845893 11.531723 4.295899 4.319348 2.925704 6.578430 1.421613 9.396002 2.449405 7.243249 0.000000 2.852882 6.302735 4.182368 12.286691 4.886642 11.741683 3.728828 4.859497 1.419026 7.319220 2.445536 9.928007 2.451838 7.537640 0.000000 6.301352 2.853735 12.287622 4.182431 11.742875 4.886628 4.859246 3.728266 7.319049 1.419043 9.928672 2.445530 7.537749 2.451890 8.545896 0.000000 4.899063 6.154608 3.699368 12.996258 2.890544 12.937383 4.330430 5.724139 2.451353 7.974138 1.418916 10.796651 1.406163 8.648022 2.824253 8.896514 0.000000 6.154036 4.898805 12.995945 3.699348 12.937512 2.890442 5.723748 4.330122 7.973824 2.451340 10.796502 1.418912 8.648000 1.406169 8.896005 2.824289 10.053139 0.000000 4.259172 7.353563 2.775888 13.605003 3.714933 13.126227 4.911525 6.143969 2.453886 8.597370 1.418525 11.264291 2.830907 8.897644 1.406503 9.767422 2.454259 10.268687 0.000000 7.351892 4.259894 13.605559 2.775951 13.127274 3.714950 6.143593 4.910864 8.596985 2.453882 11.264700 1.418537 8.897709 2.830953 9.767031 1.406503 10.269104 2.454298 11.032724 0.000000 1.279873 4.034096 6.491377 9.819721 6.614016 9.382762 1.382361 2.376595 1.495693 4.836797 4.329351 7.474128 2.573684 5.119911 2.483650 6.078834 3.848383 6.505500 3.791443 7.286512 0.000000 4.033955 1.279831 9.820864 6.491396 9.383707 6.613815 2.376643 1.382405 4.837122 1.495622 7.474967 4.329245 5.120036 2.573477 6.079562 2.483731 6.505936 3.848218 7.287431 3.791468 3.629631 0.000000 6.582644 8.629683 1.397043 15.378281 1.255834 15.168806 6.613884 7.981664 4.327783 10.333966 1.492984 13.124887 3.796000 10.877596 3.830018 11.328459 2.495576 12.279934 2.550384 12.682458 5.822164 8.897573 0.000000 8.628062 6.582914 15.377919 1.397036 15.169224 1.255839 7.981119 6.613220 10.333315 4.327737 13.124697 1.492987 10.877532 3.795968 11.327490 3.830027 12.280024 2.495528 12.681742 2.550410 8.896583 5.822059 14.592164 0.000000 8.516615 11.031509 1.482010 17.680398 2.728227 17.339815 8.899753 10.231309 6.502904 12.635641 3.759460 15.387312 6.182911 13.075790 5.664101 13.685631 4.925858 14.464639 4.257601 15.019634 7.959222 11.231411 2.434062 16.834813 0.000000 11.029347 8.517292 17.680159 1.482020 17.340590 2.728219 10.230767 8.898988 12.634871 6.502913 15.387224 3.759479 13.075787 6.182903 13.684478 5.664175 14.464899 4.925815 15.018846 4.257675 11.230174 7.959231 16.835023 2.434059 19.122792 0.000000 4.117182 4.030550 5.808292 10.964873 4.932200 11.077270 2.646963 3.977423 2.202867 6.004830 3.430242 8.839758 1.095839 6.844105 3.456976 6.821264 2.153232 8.228759 3.926383 8.211203 2.844133 4.512266 4.648533 10.332010 7.076372 12.442180 0.000000 4.031911 4.115907 10.964497 5.808416 11.076828 4.932310 3.977089 2.647245 6.004858 2.202730 8.839484 3.430347 6.843890 1.095850 6.821336 3.456922 8.228400 2.153412 8.211085 3.926427 4.512642 2.843613 10.331629 4.648659 12.441728 7.076496 6.601663 0.000000 2.472572 6.657102 4.847589 12.144143 5.861068 11.400570 4.007946 4.901907 2.160898 7.313292 3.447784 9.758027 3.431897 7.324315 1.094335 8.624052 3.918207 8.622899 2.186602 9.753293 2.634448 6.225733 4.732239 11.096996 6.303222 13.495713 4.350215 6.494687 0.000000 6.655597 2.474119 12.145649 4.847660 11.402257 5.861061 4.901801 4.007422 7.313261 2.160949 9.759092 3.447777 7.324529 3.431959 8.624345 1.094338 8.623673 3.918245 9.754088 2.186590 6.225009 2.634684 11.098463 4.732251 13.497510 6.303315 6.494436 4.350128 8.837288 0.000000 5.879380 6.463492 4.038040 13.445889 2.548037 13.553214 5.011637 6.392097 3.451274 8.493904 2.167776 11.329286 2.183528 9.296798 3.918586 9.287768 1.094570 10.691352 3.437155 10.684681 4.751723 7.001333 2.667031 12.821428 5.026049 14.924902 2.491088 8.974406 5.012667 8.894218 0.000000 6.463381 5.878934 13.445242 4.037927 13.553061 2.547837 6.391759 5.011506 8.493646 3.451285 11.328951 2.167743 9.296807 2.183564 9.287201 3.918617 10.691260 1.094567 10.684093 3.437164 7.001113 4.751557 12.821065 2.666908 14.924242 5.025891 8.974936 2.491408 8.893411 5.012699 11.398078 0.000000 4.913032 8.380265 2.413920 14.459519 4.021964 13.859501 5.873822 7.037599 3.448660 9.497162 2.173122 12.096160 3.923792 9.693756 2.179010 10.712267 3.440228 11.036849 1.092968 11.943245 4.662299 8.240108 2.767754 13.483662 3.813023 15.850855 5.019130 8.936473 2.537207 10.751057 4.330558 11.375910 0.000000 8.378247 4.914053 14.460258 2.414028 13.860829 4.022023 7.037218 5.873079 9.496708 3.448666 12.096687 2.173147 9.693846 3.923840 10.711811 2.179014 11.037386 3.440266 11.943272 1.092970 8.239022 4.662379 13.484582 2.767811 15.851896 3.813152 8.936567 5.019174 10.750122 2.537191 11.376684 4.330556 12.881192 0.000000 3.270166 2.193880 7.513238 8.929425 6.939122 9.013120 1.025493 2.025620 2.776458 3.939636 5.129468 6.774953 2.712376 4.803455 4.174053 4.827406 4.072903 6.175739 5.165765 6.196208 2.182783 2.450539 6.505325 8.266642 8.881761 10.402104 2.073391 4.662404 4.665952 4.639894 4.556407 6.958891 6.204270 6.981538 0.000000 2.193654 3.270205 8.929302 7.511661 9.013500 6.938210 2.025650 1.025529 3.939720 2.776035 6.775095 5.128402 4.803922 2.712869 4.827136 4.172767 6.176130 4.072724 6.196028 5.164314 2.450517 2.182806 8.266797 6.504131 10.402007 8.880137 4.663424 2.075930 4.639266 4.664516 6.959393 4.556750 6.981186 6.202525 2.892252 0.000000 8.845655 11.738548 2.057893 18.229533 3.794274 17.763507 9.478484 10.763998 7.032574 13.202439 4.453864 15.901863 6.902916 13.542623 6.022143 14.313955 5.740737 14.912287 4.645010 15.617667 8.431639 11.841345 3.313706 17.324928 1.098741 19.652578 7.863037 12.842410 6.497703 14.193190 5.971554 15.303710 3.961312 16.488526 9.560421 10.839797 0.000000 8.969673 11.209392 2.130929 17.935527 2.711715 17.687566 9.198358 10.547052 6.872044 12.908833 4.106517 15.680578 6.431917 13.419541 6.140253 13.901051 5.129448 14.811770 4.759781 15.250695 8.338981 11.483818 2.726006 17.138135 1.102895 19.386533 7.256754 12.836796 6.837072 13.656360 5.091579 15.314591 4.425572 16.046279 9.105104 10.774960 1.816995 0.000000 8.959583 11.256763 2.131104 17.986306 2.709587 17.700486 9.216713 10.564388 6.873863 12.939079 4.106748 15.711278 6.432858 13.423225 6.141043 13.956123 5.129663 14.818244 4.759863 15.304033 8.341637 11.516289 2.725405 17.168248 1.102878 19.436720 7.255365 12.815513 6.837363 13.730501 5.090513 15.303770 4.424858 16.115102 9.139476 10.783303 1.816975 1.797246 0.000000 11.202636 8.971905 17.932964 2.130934 17.686035 2.711600 10.544723 9.195556 12.905152 6.871986 15.677960 4.106497 13.416684 6.431939 13.897103 6.140330 14.809379 5.129452 15.247300 4.759853 11.479379 8.338908 17.135973 2.725918 19.384326 1.102896 12.834149 7.257259 13.651674 6.837264 15.312635 5.091610 16.042710 4.425726 10.774823 9.099648 19.877311 19.631491 19.755054 0.000000 11.259290 8.958417 17.987901 2.131103 17.703152 2.709639 10.565523 9.217962 12.941086 6.873868 15.713387 4.106764 13.425952 6.432739 13.957516 6.141066 14.820922 5.129500 15.305509 4.759903 11.518232 8.341614 17.170412 2.725456 19.438373 1.102877 12.819085 7.255058 13.731341 6.837313 15.306821 5.090085 16.116177 4.424936 10.783404 9.141834 19.946179 19.758849 19.720710 1.797230 0.000000 11.736170 8.846581 18.229592 2.057894 17.764613 3.794262 10.763505 9.477692 13.201692 7.032613 15.901977 4.453884 13.542690 6.902933 14.312870 6.022240 14.912713 5.740708 15.617031 4.645091 11.840034 8.431723 17.325421 3.313697 19.652943 1.098736 12.842850 7.863160 14.191422 6.497825 15.304570 5.971408 16.487665 3.961447 10.840076 9.558595 20.227776 19.879859 19.944960 1.817012 1.816980 0.000000 C18H16N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:25,26,13,15,14,16,17,19,18,20,9,10,11,12,21,22,23,24,7,8,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:42O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;;;s9;s10;s9;s10;s11s13;s12s14;s11s15;s12s16;s1s7s9;s2s8s10;s3s5s11;s4s6s12;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s7;s8;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1024637 0.0444989 0.0428144 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= 17766 NPrTT= 92400 LenC2= 11927 LenP2D= 37128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.74D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 250 250 250 250 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1254.30255984867 -1253.77193538892 0.530624459758 -1254.49224462678 -0.720309237860 -1254.81367592154 -0.321431294768 -1254.81594834893 -0.002272427386 -1254.83354732648 -0.017598977546 -1254.83543225758 -0.001884931103 -1254.83563265535 -0.000200397770 -1254.83565934089 -0.000026685540 -1254.83566397429 -0.000004633403 -1254.83565248967 0.000011484622 -1254.83565708268 -0.000004593016 -1254.83565532950 0.000001753188 -1254.83565772240 -0.000002392901 -1254.83565778452 -0.000000062118 -1254.83565778714 -0.000000002623 -1254.83565778728 -0.000000000144 -1254.83565778729 -0.000000000011 -1254.83565779 18 1.249041567116e+03 -6.913821892766e+03 2.419025561485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 402652468 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= 550000000 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= 1.85D-14 1.00D-09 XBig12= 1.12D+03 1.99D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.11D+02 2.85D+00. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.32D+00 1.06D-01. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.13D-03 4.16D-03. 105 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.62D-07 4.07D-05. 22 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.14D-11 4.69D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 4.36D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.957 -6.817 226.158 -0.123 0.118 98.757 731.255 -6.206 583.924 -0.237 0.207 148.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4439.900S 2017-06-16T22:16:41.000+02:00 -18.81763 -18.81763 -18.76900 -18.76900 -18.75782 -18.75781 -14.08951 -14.08946 -10.03909 -10.03909 -10.02809 -10.02808 -9.95831 -9.95831 -9.94958 -9.94957 -9.94535 -9.94535 -9.93912 -9.93910 -9.93293 -9.93293 -9.93107 -9.93106 -9.92861 -9.92858 -1.01736 -1.01735 -1.00950 -0.96514 -0.93899 -0.93899 -0.91961 -0.81542 -0.80925 -0.79318 -0.73500 -0.72407 -0.70309 -0.70291 -0.67465 -0.66777 -0.63121 -0.61739 -0.60202 -0.58106 -0.57105 -0.56193 -0.52545 -0.52406 -0.50842 -0.50734 -0.48988 -0.48060 -0.47111 -0.43483 -0.43414 -0.43275 -0.43232 -0.42911 -0.42213 -0.42176 -0.40463 -0.40268 -0.39847 -0.39814 -0.39444 -0.39036 -0.38768 -0.37945 -0.37577 -0.37255 -0.37148 -0.35066 -0.34781 -0.34355 -0.33075 -0.32800 -0.32729 -0.31160 -0.31151 -0.29768 -0.26768 -0.26767 -0.25485 -0.25440 -0.25030 -0.24984 -0.24422 -0.23919 -0.23889 -0.22880 -0.21120 -0.11932 -0.10811 -0.06183 -0.06179 -0.05464 -0.04027 0.01707 0.02266 0.02486 0.03322 0.03724 0.05219 0.08462 0.08680 0.08684 0.09169 0.09473 0.09805 0.09935 0.13082 0.14383 0.14392 0.14631 0.14687 0.14689 0.15978 0.16001 0.16604 0.16605 0.17306 0.17389 0.18221 0.18300 0.18671 0.19137 0.19249 0.20512 0.20923 0.21696 0.21707 0.21831 0.22790 0.23582 0.23674 0.24571 0.24642 0.24853 0.26126 0.26275 0.26827 0.26869 0.27023 0.27846 0.28549 0.29316 0.30576 0.30722 0.30925 0.31200 0.31698 0.31846 0.32560 0.33452 0.33470 0.33856 0.34955 0.35556 0.35964 0.35980 0.36429 0.36793 0.37094 0.37110 0.37426 0.37625 0.38802 0.39056 0.39190 0.41424 0.41759 0.41847 0.42594 0.42859 0.43235 0.43308 0.44706 0.45703 0.45944 0.47044 0.47235 0.48576 0.48689 0.48932 0.50195 0.52913 0.53510 0.53717 0.55385 0.57069 0.59577 0.59999 0.60475 0.60603 0.62110 0.62243 0.64232 0.64918 0.65525 0.67156 0.69721 0.69809 0.69840 0.70655 0.71043 0.71680 0.72507 0.73497 0.74469 0.78348 0.78415 0.79666 0.81245 0.81888 0.82103 0.82310 0.83230 0.83336 0.83877 0.85437 0.87936 0.88481 0.88745 0.91678 0.92365 0.93006 0.94871 0.95496 0.97427 0.98557 0.98721 1.00206 1.02141 1.03491 1.03665 1.03666 1.04062 1.04966 1.05025 1.07484 1.07803 1.09920 1.11551 1.12921 1.16474 1.19971 1.21763 1.22068 1.24135 1.25606 1.29557 1.29727 1.30974 1.36823 1.37478 1.45523 1.45999 1.50715 1.64999 1.65017 1.68285 1.69916 1.73305 1.73419 22.24513 22.24711 22.45177 22.45801 22.49782 22.49825 22.51048 22.51060 22.55149 22.55227 22.61143 22.61916 22.64318 22.64871 22.71502 22.71860 22.76250 22.76375 31.41181 31.50534 41.49808 41.49814 41.53631 41.54307 41.54469 41.54641 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 O O O O O O 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 -0.314551 -0.314399 -0.285136 -0.285131 -0.247632 -0.247641 -0.342427 -0.342246 0.297472 0.297698 0.252560 0.252542 -0.330517 -0.331025 -0.341819 -0.341956 -0.366268 -0.366088 -0.331171 -0.331132 0.197842 0.197456 0.178349 0.178351 -0.499391 -0.499390 0.216748 0.217083 0.280590 0.280509 0.275739 0.275741 0.277007 0.277009 0.358303 0.358337 0.234753 0.244708 0.244828 0.244708 0.244834 0.234751 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 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.314551 -0.314399 -0.285136 -0.285131 -0.247632 -0.247641 0.015876 0.016091 0.297472 0.297698 0.252560 0.252542 -0.113769 -0.113942 -0.061229 -0.061446 -0.090529 -0.090347 -0.054164 -0.054122 0.197842 0.197456 0.178349 0.178351 0.224897 0.224904 0.00000 -1.39456380e-04 -5.61850718e-04 1.19875729e-01 5.14956946e+02 -6.81657304e+00 2.26158286e+02 -1.23393863e-01 1.17535909e-01 9.87565037e+01 -2.7042 -0.0009 0.0007 0.0014 1.8312 4.9550 6.9020 10.8029 16.0014 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 4.6580 10.7620 15.9735 25.4938 53.9702 58.7343 65.0124 76.6083 82.3304 98.8965 101.3863 109.5616 123.7609 127.2359 141.3325 157.6018 208.0392 218.2646 240.7846 271.1963 272.7828 294.9260 303.6072 307.2570 322.8616 372.5124 401.5829 402.4124 452.6220 466.0757 475.6954 478.2179 485.4718 488.3180 531.6707 596.5023 617.6122 629.2000 629.3703 659.8773 677.5022 681.1203 689.3522 692.0665 697.4359 762.0221 774.4412 775.3023 775.4211 811.3380 848.4153 849.9310 888.3944 888.8699 920.3520 921.0280 921.2238 989.8176 989.9038 1010.5329 1010.8785 1014.0290 1014.0946 1041.6345 1073.4909 1075.0460 1094.4296 1114.8859 1114.8865 1121.8155 1121.9492 1149.9893 1150.1866 1189.3134 1191.5071 1213.9458 1235.7881 1255.6616 1259.0710 1282.3680 1311.4442 1317.3714 1378.1161 1381.3491 1407.0688 1410.8570 1417.7738 1424.4914 1425.7402 1452.3080 1452.3760 1463.1550 1463.2013 1494.8817 1503.0876 1519.8560 1531.6445 1554.0358 1580.2753 1593.5437 1620.3968 1620.5626 1624.7367 1626.4320 3006.0197 3006.0538 3108.1838 3108.2069 3134.1934 3134.2643 3151.6836 3151.7571 3161.2117 3161.2319 3166.5805 3166.5979 3184.0954 3184.1296 3490.5584 3505.0989 4.4067 6.1473 7.0173 6.7472 4.5115 4.4505 4.5260 4.6467 4.1057 1.1935 1.3642 6.6974 5.7537 5.1279 3.8151 4.3197 5.3709 5.5620 5.8314 9.4284 6.6917 5.0331 11.3225 4.5998 6.1000 5.9927 2.7600 2.8155 6.5363 3.9889 4.2688 6.4329 7.2005 6.2235 5.1481 1.4441 1.1233 6.8097 7.0481 5.7478 3.7509 6.7249 6.5761 3.4442 2.9457 6.3513 4.7352 4.7348 5.9903 7.5452 1.4213 1.4252 1.5191 1.5347 6.4943 8.2423 7.1580 1.3852 1.3852 3.2904 3.3100 1.3740 1.3688 3.5595 5.0984 4.3797 2.3373 1.2642 1.2642 1.3792 1.4622 1.4824 1.4845 1.2055 1.1613 3.4882 1.7508 3.1398 4.0419 2.3265 1.2900 1.4478 5.0432 5.6243 4.0277 3.9554 2.7000 1.1882 1.3166 1.0495 1.0495 1.0515 1.0515 2.4345 2.7175 9.8959 2.4602 7.1340 7.9058 6.8329 6.6848 6.5728 9.1201 8.7901 1.0296 1.0296 1.1046 1.1046 1.0890 1.0890 1.1049 1.1049 1.0895 1.0895 1.0954 1.0954 1.0963 1.0963 1.0788 1.0793 0.0001 0.0004 0.0011 0.0026 0.0077 0.0090 0.0113 0.0161 0.0164 0.0069 0.0083 0.0474 0.0519 0.0489 0.0449 0.0632 0.1370 0.1561 0.1992 0.4086 0.2934 0.2579 0.6149 0.2559 0.3746 0.4900 0.2622 0.2686 0.7890 0.5105 0.5691 0.8668 0.9999 0.8744 0.8574 0.3027 0.2525 1.5884 1.6449 1.4746 1.0144 1.8382 1.8412 0.9719 0.8442 2.1729 1.6733 1.6769 2.1222 2.9263 0.6028 0.6066 0.7064 0.7144 3.2411 4.1195 3.5791 0.7996 0.7997 1.9797 1.9928 0.8324 0.8294 2.2755 3.4616 2.9823 1.6494 0.9258 0.9258 1.0226 1.0845 1.1551 1.1571 1.0046 0.9714 3.0286 1.5753 2.9168 3.7752 2.2542 1.3072 1.4804 5.6432 6.3230 4.6983 4.6388 3.1976 1.4206 1.5768 1.3042 1.3043 1.3263 1.3264 3.2053 3.6173 13.4682 3.4004 10.1509 11.6322 10.2231 10.3414 10.1703 14.1846 13.6999 5.4813 5.4815 6.2872 6.2873 6.3028 6.3030 6.4661 6.4664 6.4146 6.4146 6.4715 6.4715 6.5484 6.5485 7.7445 7.8129 1.4425 0.0355 0.0012 0.2436 0.0075 2.6677 0.0267 0.0054 0.0266 0.0250 0.1336 8.8530 0.0576 8.2957 0.2660 20.2961 0.1250 2.0991 73.0530 0.4430 1.3200 0.2850 0.0071 12.0160 0.0684 0.0326 0.3352 0.0015 26.0762 0.1071 4.7486 0.0515 25.1002 0.2423 8.3472 0.0963 165.1199 1.1002 0.0603 0.0258 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