Gaussian 09 GINC-KIMIK2101 CBGUSER 000005278 EM64L-G09RevD.01 14-Apr-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 379.0959031999998 0 1 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15026.inp" -scrdir="/scratch/" chk=000005278.chk nprocshared=8 mem=21GB #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 000005278 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 79 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 19 12 23 36 23 7 10 12 11 9 11 15 12 16 13 25 26 14 19 20 23 27 28 17 29 18 30 18 31 32 21 22 33 24 34 24 35 1.8898 1.3403 1.2293 1.3572 0.981 1.2221 1.3636 1.4537 1.3912 1.295 1.3902 1.4726 1.3979 1.4737 1.3994 1.5013 1.0974 1.0975 1.5106 1.3899 1.3901 1.4938 1.0979 1.092 1.3959 1.0842 1.3948 1.0865 1.3936 1.0864 1.086 1.3949 1.3949 1.086 1.395 1.0868 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 7 7 10 6 9 9 11 8 8 12 6 6 6 13 13 25 7 7 8 3 3 6 10 10 19 11 11 11 23 23 27 8 8 17 9 9 18 15 15 18 16 16 17 2 2 13 13 13 22 19 19 24 20 20 24 4 4 5 1 1 21 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 36 10 12 12 11 11 15 15 12 16 16 13 25 26 25 26 26 8 14 14 6 9 9 19 20 20 23 27 28 27 28 28 17 29 29 18 30 30 18 31 31 17 32 32 13 21 21 22 33 33 24 34 34 24 35 35 5 14 14 21 22 22 111.8957 114.5479 124.0119 121.4402 119.5724 117.0318 120.059 122.9092 119.3104 120.1336 120.556 111.978 109.015 109.2 109.6473 110.9399 105.8604 123.3994 117.4026 119.198 124.4996 118.8264 116.674 119.773 119.5333 120.6937 112.7975 107.4116 111.7219 107.5073 110.3518 106.7285 119.8019 122.6867 117.5042 119.8141 121.3945 118.7914 120.1589 119.9264 119.9143 120.0325 119.9837 119.9837 120.7574 119.5858 119.6567 119.6527 121.1616 119.1851 119.9959 119.0586 120.9455 119.999 119.0818 120.9192 123.8746 109.5227 126.6026 119.9885 120.0096 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 10 12 7 7 7 12 12 12 7 7 10 10 6 6 11 11 15 15 9 9 15 15 9 9 11 11 8 8 16 16 8 8 12 12 6 6 25 25 26 26 7 7 7 8 8 8 10 10 20 20 10 10 19 19 11 11 27 27 28 28 8 8 29 29 9 9 30 30 15 15 31 31 2 2 13 13 13 13 33 33 19 19 34 34 20 20 35 35 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 7 7 10 10 10 10 10 10 12 12 12 12 11 11 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 23 23 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 5 14 11 11 13 25 26 13 25 26 3 9 3 9 8 14 12 16 12 16 7 14 7 14 17 29 17 29 3 6 3 6 18 30 18 30 19 20 19 20 19 20 23 27 28 23 27 28 2 21 2 21 22 33 22 33 4 5 4 5 4 5 18 31 18 31 17 32 17 32 16 32 16 32 24 34 24 34 24 35 24 35 1 22 1 22 1 21 1 21 0.041 179.9602 179.957 -0.0572 -90.0134 148.4807 33.2602 90.0004 -31.5055 -146.726 -179.9941 0.0806 -0.0092 -179.9346 -0.0189 -179.9929 -0.0359 179.9993 179.9532 -0.0116 0.0641 -179.9623 -179.9247 0.0489 0.0084 -178.9885 179.9968 1.0 -179.9597 -0.0299 0.0049 179.9347 0.0081 179.9772 -179.9562 0.0129 89.9896 -90.0068 -148.8689 31.1346 -32.2968 147.7068 89.9762 -28.305 -145.0264 -89.9989 151.7199 34.9984 -0.0281 -179.9956 179.9683 0.0008 -179.9971 -0.2839 0.0065 179.7197 -178.7916 1.1249 -60.5664 119.3501 55.4687 -124.6148 -0.0017 -179.7701 179.0464 -0.722 -0.0014 179.9334 -179.9713 -0.0365 -0.0017 -179.9366 179.7667 -0.1681 -179.978 0.0108 -0.0102 179.9786 -0.0044 179.9297 -179.7234 0.2108 -179.9898 0.0122 0.0217 -179.9764 179.9971 -0.0048 0.0642 -179.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 14028 NPrTT= 72535 LenC2= 12267 LenP2D= 38936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 5.60D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00173 0.00506 0.00651 0.01356 0.01432 0.01584 0.01598 0.01721 0.01867 0.01961 0.02126 0.02128 0.02134 0.02153 0.02156 0.02156 0.02158 0.02158 0.02160 0.02165 0.02173 0.02175 0.02221 0.02246 0.02281 0.02346 0.04080 0.04253 0.05069 0.05467 0.06482 0.06539 0.10145 0.10357 0.13257 0.13809 0.15558 0.15956 0.16000 0.16001 0.16006 0.16015 0.16044 0.16190 0.18617 0.21659 0.21978 0.22045 0.22478 0.22582 0.22897 0.23594 0.24435 0.24620 0.24804 0.24903 0.24999 0.25003 0.25022 0.25193 0.25424 0.25637 0.26732 0.26961 0.31510 0.32635 0.33171 0.33957 0.34019 0.34114 0.34441 0.34834 0.34938 0.35164 0.35194 0.35231 0.35260 0.35298 0.35470 0.35901 0.37864 0.41191 0.42061 0.42337 0.42975 0.44804 0.46028 0.46139 0.46198 0.46465 0.46554 0.46785 0.47122 0.50341 0.50786 0.51389 0.53436 0.55436 0.65373 0.91405 0.96384 RFO step: Lambda=-2.72962453D-08. 1 2 3 0.00202265 0.00000120 0.00000000 0.00000062 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.70580 2.66573 2.40530 2.65372 1.88190 2.35538 2.61553 2.81505 2.68198 2.52286 2.70627 2.75398 2.69355 2.78881 2.67950 2.87457 2.08265 2.07795 2.85817 2.66529 2.68092 2.88156 2.08848 2.08882 2.65321 2.06865 2.65365 2.06834 2.68847 2.06990 2.06916 2.65629 2.66844 2.06949 2.66163 2.06419 2.66709 2.06523 1.90628 1.99980 2.20304 2.08016 2.06734 2.05773 2.07229 2.15315 2.09994 2.10337 2.07985 1.97150 1.85819 1.85621 1.91868 1.93147 1.92568 2.14289 1.99962 2.14065 2.10657 2.18186 1.99475 2.12305 2.12364 2.03649 1.98378 1.88897 1.96120 1.87179 1.89124 1.86085 2.09984 2.09644 2.08688 2.09332 2.06156 2.12831 2.10351 2.09096 2.08872 2.09403 2.09748 2.09167 2.07463 2.04638 2.16210 2.12279 2.06428 2.09608 2.04677 2.09955 2.13686 2.07532 2.10296 2.10491 2.13647 1.91653 2.22997 2.07402 2.08632 2.12284 -0.03393 3.08710 3.14122 0.02088 -1.56277 2.61294 0.55925 1.55919 -0.54829 -2.60198 3.10585 -0.04116 -0.01361 3.12257 0.00865 -3.14134 -0.00951 3.14018 3.13928 0.00577 -0.01327 3.13740 3.12078 -0.01174 -0.00284 -3.13785 -3.13683 0.01135 -3.11360 0.03368 0.02001 -3.11590 -0.00534 3.13644 -3.13894 0.00285 1.83186 -1.31412 -2.37865 0.75855 -0.24711 2.89009 1.91592 -0.16136 -2.21146 -1.23406 2.97184 0.92174 0.01893 -3.13599 -3.11848 0.00978 3.13488 0.00213 -0.01090 3.13954 2.96143 -0.20213 -1.23468 1.88495 0.76797 -2.39559 -0.00052 -3.13860 3.13453 -0.00356 0.00191 -3.14106 -3.13989 0.00033 0.00102 -3.13920 3.13911 -0.00111 3.12672 -0.01315 -0.00175 3.14158 0.00421 -3.13913 3.13680 -0.00654 3.13893 -0.00562 -0.00444 3.13420 -3.14015 0.00442 0.00320 -3.13542 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00005 0.00004 -0.00009 -0.00003 -0.00012 0.00003 -0.00036 -0.00219 -0.00232 -0.00231 -0.00183 -0.00196 -0.00195 0.00062 0.00056 0.00021 0.00016 -0.00009 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00028 0.00021 0.00027 0.00020 -0.00001 -0.00004 0.00001 -0.00002 -0.00039 -0.00033 -0.00039 -0.00033 0.00006 0.00005 0.00006 0.00005 0.00079 0.00065 0.00105 0.00091 0.00086 0.00072 -0.00044 -0.00047 -0.00042 -0.00038 -0.00041 -0.00036 -0.00015 -0.00015 -0.00001 -0.00001 0.00016 0.00015 0.00002 0.00002 -0.00079 -0.00089 -0.00076 -0.00086 -0.00080 -0.00090 0.00001 0.00000 0.00004 0.00003 -0.00005 -0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00002 -0.00004 0.00004 0.00007 -0.00001 0.00004 -0.00004 3.70570 2.66565 2.40528 2.65378 1.88190 2.35541 2.61558 2.81501 2.68189 2.52282 2.70626 2.75404 2.69355 2.78890 2.67948 2.87459 2.08269 2.07795 2.85819 2.66540 2.68090 2.88149 2.08850 2.08882 2.65324 2.06866 2.65368 2.06834 2.68847 2.06990 2.06917 2.65627 2.66844 2.06949 2.66165 2.06421 2.66711 2.06525 1.90622 1.99985 2.20302 2.08013 2.06737 2.05769 2.07232 2.15316 2.09996 2.10338 2.07982 1.97166 1.85834 1.85615 1.91863 1.93134 1.92562 2.14290 1.99969 2.14057 2.10654 2.18187 1.99476 2.12283 2.12389 2.03645 1.98375 1.88900 1.96122 1.87182 1.89127 1.86079 2.09981 2.09646 2.08689 2.09330 2.06161 2.12828 2.10351 2.09096 2.08871 2.09405 2.09746 2.09168 2.07467 2.04635 2.16209 2.12281 2.06427 2.09608 2.04683 2.09949 2.13686 2.07538 2.10290 2.10491 2.13645 1.91657 2.22996 2.07407 2.08636 2.12275 -0.03395 3.08698 3.14125 0.02052 -1.56496 2.61062 0.55695 1.55735 -0.55025 -2.60393 3.10647 -0.04060 -0.01339 3.12272 0.00856 -3.14138 -0.00955 3.14014 3.13925 0.00575 -0.01299 3.13762 3.12104 -0.01154 -0.00285 -3.13789 -3.13682 0.01133 -3.11399 0.03335 0.01961 -3.11623 -0.00528 3.13649 -3.13887 0.00290 1.83265 -1.31347 -2.37760 0.75946 -0.24625 2.89080 1.91548 -0.16183 -2.21188 -1.23444 2.97143 0.92138 0.01878 -3.13614 -3.11849 0.00977 3.13504 0.00228 -0.01088 3.13956 2.96065 -0.20302 -1.23543 1.88409 0.76717 -2.39649 -0.00051 -3.13860 3.13457 -0.00352 0.00185 -3.14111 -3.13993 0.00030 0.00104 -3.13919 3.13914 -0.00109 3.12671 -0.01317 -0.00176 3.14155 0.00420 -3.13911 3.13679 -0.00652 3.13887 -0.00560 -0.00448 3.13424 -3.14008 0.00441 0.00323 -3.13546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.008869 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.741493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 19 12 23 36 23 7 10 12 11 9 11 15 12 16 13 25 26 14 19 20 23 27 28 17 29 18 30 18 31 32 21 22 33 24 34 24 35 1.961 1.4106 1.2728 1.4043 0.9959 1.2464 1.3841 1.4897 1.4192 1.335 1.4321 1.4573 1.4254 1.4758 1.4179 1.5212 1.1021 1.0996 1.5125 1.4104 1.4187 1.5249 1.1052 1.1054 1.404 1.0947 1.4042 1.0945 1.4227 1.0953 1.095 1.4056 1.4121 1.0951 1.4085 1.0923 1.4114 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 7 7 10 6 9 9 11 8 8 12 6 6 6 13 13 25 7 7 8 3 3 6 10 10 19 11 11 11 23 23 27 8 8 17 9 9 18 15 15 18 16 16 17 2 2 13 13 13 22 19 19 24 20 20 24 4 4 5 1 1 21 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 36 10 12 12 11 11 15 15 12 16 16 13 25 26 25 26 26 8 14 14 6 9 9 19 20 20 23 27 28 27 28 28 17 29 29 18 30 30 18 31 31 17 32 32 13 21 21 22 33 33 24 34 34 24 35 35 5 14 14 21 22 22 109.222 114.5799 126.2247 119.1846 118.4497 117.8991 118.7333 123.3662 120.3175 120.5143 119.1666 112.9588 106.4664 106.353 109.9322 110.6653 110.3331 122.7784 114.5696 122.6502 120.6975 125.0112 114.2905 121.6418 121.6754 116.6824 113.6623 108.2298 112.3684 107.2458 108.3601 106.6188 120.312 120.1173 119.5696 119.9383 118.1184 121.9432 120.5222 119.8029 119.6746 119.9791 120.177 119.8439 118.8676 117.2492 123.8791 121.627 118.2744 120.0967 117.2713 120.2954 122.4333 118.9069 120.4905 120.6025 122.4109 109.8091 127.7679 118.8325 119.5373 121.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 10 12 7 7 7 12 12 12 7 7 10 10 6 6 11 11 15 15 9 9 15 15 9 9 11 11 8 8 16 16 8 8 12 12 6 6 25 25 26 26 7 7 7 8 8 8 10 10 20 20 10 10 19 19 11 11 27 27 28 28 8 8 29 29 9 9 30 30 15 15 31 31 2 2 13 13 13 13 33 33 19 19 34 34 20 20 35 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 7 7 10 10 10 10 10 10 12 12 12 12 11 11 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 23 23 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 5 14 11 11 13 25 26 13 25 26 3 9 3 9 8 14 12 16 12 16 7 14 7 14 17 29 17 29 3 6 3 6 18 30 18 30 19 20 19 20 19 20 23 27 28 23 27 28 2 21 2 21 22 33 22 33 4 5 4 5 4 5 18 31 18 31 17 32 17 32 16 32 16 32 24 34 24 34 24 35 24 35 1 22 1 22 1 21 1 -1.9438 176.8776 179.9788 1.1965 -89.54 149.7106 32.0428 89.3349 -31.4145 -149.0823 177.9521 -2.3583 -0.7795 178.91 0.4959 -179.9856 -0.5446 179.9189 179.8672 0.3308 -0.7601 179.76 178.8075 -0.6725 -0.1627 -179.7857 -179.7269 0.6501 -178.3963 1.9296 1.1464 -178.5277 -0.306 179.7049 -179.8477 0.1632 104.9578 -75.2937 -136.2866 43.4619 -14.1586 165.5899 109.7742 -9.2455 -126.7072 -70.7065 170.2738 52.8121 1.0845 -179.6791 -178.6759 0.5604 179.6153 0.122 -0.6243 179.8824 169.6776 -11.5811 -70.7418 107.9995 44.0015 -137.2572 -0.0297 -179.8288 179.5953 -0.2037 0.1092 -179.9695 -179.9022 0.0191 0.0586 -179.8629 179.8579 -0.0636 179.1477 -0.7532 -0.1001 179.9991 0.241 -179.8591 179.7252 -0.3749 179.8473 -0.322 -0.2542 179.5766 -179.9171 0.2533 0.1831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.0959031999998 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215196 0.000000 7.344223 5.386268 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21263 0.79400 1.12812 1.36795 1.17872 0.33179 0.51757 0.37577 0.01327 0.02643 0.01531 1.13093 0.86134 1.02520 0.90820 1.37111 1.24492 1.32694 0.46173 0.38077 0.44305 1.13242 0.85926 0.96651 0.84946 1.23947 1.07266 1.10030 0.40122 0.24347 0.39432 1.13229 0.85944 0.95177 0.86799 1.24800 1.03889 1.19230 0.47655 0.22973 0.39666 1.13250 0.85918 0.97673 0.83895 1.03085 1.26806 1.09610 0.30980 0.42778 0.26226 1.15922 0.83093 0.83347 0.69896 1.01164 0.93935 1.12263 0.18317 0.05896 0.35487 1.15981 0.83009 0.89693 0.76753 1.01213 0.94515 0.94776 0.06069 0.06268 0.24536 1.17429 0.81370 0.75511 0.44283 0.90604 0.92116 0.81298 -0.05617 -0.14228 0.12315 1.17426 0.81370 0.75364 0.44618 0.88981 0.93625 0.82390 0.03951 -0.16569 0.17242 1.17418 0.81414 0.72900 0.71491 0.78218 1.00273 0.90658 0.03154 0.23418 0.15768 1.17427 0.81394 0.75750 0.37833 0.86380 0.91241 0.82539 0.08111 -0.02635 0.19496 1.17436 0.81383 0.78748 0.18053 0.89960 0.85330 0.80290 0.10934 0.06631 0.15053 1.17427 0.81394 0.75368 0.34955 0.86393 0.91441 0.86041 0.04789 -0.13108 0.05997 1.17413 0.81409 0.72527 0.69345 0.94980 0.88013 0.91162 0.20014 0.10669 0.17125 1.17432 0.81395 0.75288 0.54592 0.89724 0.94226 0.80074 0.08070 0.15844 0.18707 1.17436 0.81396 0.75502 0.55864 0.89565 0.95312 0.77809 0.07979 0.18183 0.17072 1.17439 0.81406 0.75763 0.52059 0.91354 0.91841 0.79008 0.17764 -0.01447 0.20801 1.17438 0.81409 0.75741 0.51786 0.89988 0.93070 0.79479 0.05129 0.07304 0.20616 1.17438 0.81387 0.77974 0.25854 0.88113 0.82375 0.83870 0.07120 0.03992 0.09633 1.17436 0.81398 0.75731 0.52828 0.84888 0.95117 0.83225 0.10833 0.18880 0.11763 1.17428 0.81404 0.74923 0.53144 0.86222 0.94849 0.84802 0.11745 0.17481 0.10365 1.17434 0.81405 0.75312 0.51228 0.86114 0.92030 0.85756 0.09919 0.04765 0.15576 1.17458 0.81398 0.81109 0.18094 0.76788 0.81787 0.88250 0.15308 0.07810 0.13074 1.17443 0.81400 0.74662 0.65389 0.80743 0.94870 0.81662 0.07781 0.06599 0.10750 0.51020 0.23668 0.51039 0.23248 0.50390 0.20548 0.51131 0.22583 0.52155 0.24233 0.51321 0.20588 0.51951 0.24100 0.51917 0.23729 0.51378 0.20010 0.51113 0.21800 0.51595 0.23154 0.47718 0.13970 3.9742 -1.2157 0.4589 4.1812 -131.8773 -137.0616 -146.3678 -3.8138 -7.5439 -0.2060 6.5583 1.3740 -7.9323 -3.8138 -7.5439 -0.2060 272.0748 -66.3359 83.0219 74.1600 13.3625 -7.4709 58.2623 8.0661 -24.6639 -3.7480 -8982.0018 -2573.7188 -1254.2145 53.0114 -517.3291 -71.7266 100.1936 -363.7841 -7.3699 -1843.2260 -1689.3204 -667.1836 -37.5232 -211.0952 -22.2575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.0959031999998 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314126 0.000000 7.427282 5.549098 0.000000 9.985316 6.783694 7.767205 0.000000 8.178443 5.898789 6.213735 2.324193 0.000000 7.034470 3.764918 2.340675 5.902741 4.664224 0.000000 7.461862 3.644583 3.636148 4.621592 3.699437 1.384081 0.000000 8.900777 6.007780 3.710856 4.482432 3.405719 2.783427 2.452116 0.000000 8.528571 6.082976 2.439966 5.852093 4.488069 2.432148 2.853865 1.432098 0.000000 6.320480 2.890176 2.803058 6.949325 5.753874 1.489661 2.418685 4.271060 3.817910 0.000000 8.349175 4.857059 4.128379 3.750526 2.932263 2.336355 1.335042 1.457345 2.475459 3.655320 0.000000 7.545476 5.068433 1.272831 6.516624 5.075699 1.419243 2.500320 2.522404 1.475774 2.509024 2.859031 0.000000 4.799411 2.429046 3.447389 7.315391 5.833775 2.510140 3.253715 5.063894 4.610812 1.521155 4.435702 3.340344 0.000000 9.042789 5.288773 5.634682 2.397614 2.491353 3.688157 2.397728 2.605726 3.887282 4.806049 1.512477 4.368469 5.478498 0.000000 10.034133 7.308365 4.895801 4.320769 3.541187 4.208681 3.759594 1.425367 2.458696 5.696184 2.537805 3.816048 6.450013 3.058436 0.000000 9.350477 7.408967 2.903760 6.831675 5.423654 3.738265 4.271766 2.474578 1.417931 4.999999 3.785373 2.495605 5.716834 5.078243 2.837429 0.000000 10.728976 8.427393 5.128626 5.568391 4.661674 5.059620 4.906208 2.454186 2.822784 6.530505 3.810282 4.298482 7.265804 4.462125 1.404019 2.447949 0.000000 10.417588 8.475113 4.306585 6.713977 5.497296 4.875134 5.116165 2.845956 2.443329 6.242173 4.302013 3.785722 6.955015 5.309000 2.454424 1.404249 1.422677 0.000000 4.218356 1.410641 4.824676 7.231132 5.905911 3.500173 3.777104 5.862983 5.682417 2.560121 4.967301 4.556452 1.410412 5.686013 7.197523 6.882754 8.162405 8.028834 0.000000 4.245598 3.702525 3.264513 8.136500 6.358068 3.256497 4.221801 5.516002 4.797854 2.567678 5.209916 3.543513 1.418683 6.385628 6.829290 5.634197 7.426206 6.908608 2.408097 0.000000 2.914346 2.404476 5.796330 7.939600 6.469903 4.729091 4.985478 6.897323 6.705074 3.874722 6.060405 5.633927 2.485037 6.692817 8.163017 7.816830 9.083331 8.932799 1.405647 2.832842 0.000000 2.926856 4.203512 4.542227 8.785511 6.887233 4.540492 5.331677 6.593888 5.951708 3.870898 6.260330 4.826075 2.471362 7.305262 7.829523 6.713542 8.409816 7.914419 2.793127 1.412079 2.461860 0.000000 8.907900 5.858422 6.418487 1.404287 1.246415 4.624253 3.428177 3.285745 4.578166 5.730571 2.542445 5.185986 6.069973 1.524857 3.389133 5.619126 4.691101 5.666480 6.125663 6.813000 6.875579 7.502420 0.000000 1.961024 3.681437 5.649089 8.678696 6.923877 5.126571 5.630827 7.196508 6.793562 4.359487 6.612471 5.715823 2.838394 7.422468 8.426780 7.714222 9.171344 8.854598 2.402907 2.431598 1.408474 1.411366 7.514027 0.000000 6.784355 3.787995 2.414748 7.876729 6.664211 2.089118 3.263803 4.737095 4.004522 1.102093 4.377312 2.576372 2.161378 5.640422 6.136496 4.979870 6.796544 6.308486 3.356528 2.773896 4.568644 4.142428 6.641391 4.853485 0.000000 6.780090 2.433346 3.778124 6.796634 5.936505 2.085810 2.467107 4.664903 4.475996 1.099601 3.776511 3.331431 2.168785 4.668979 6.055861 5.747948 7.030738 6.903992 2.668796 3.459345 4.070088 4.632025 5.717936 4.852185 1.807187 0.000000 8.820867 4.631439 5.998611 2.713150 3.093617 3.807693 2.425748 3.484217 4.604802 4.633667 2.134201 4.782127 5.276281 1.105174 4.122274 5.902790 5.520293 6.282176 5.269114 6.361150 6.295408 7.249469 2.132100 7.201250 5.544072 4.269083 0.000000 10.133243 6.218120 6.190713 2.523798 3.246584 4.395927 3.192813 2.903327 4.255156 5.564742 2.186745 4.928273 6.405317 1.105354 2.978963 5.295257 4.324743 5.323965 6.682908 7.317792 7.746892 8.309911 2.146818 8.483101 6.291545 5.373903 1.772564 0.000000 10.500320 7.573183 5.860581 3.496434 3.219954 4.855230 4.119090 2.189944 3.455984 6.307067 2.789319 4.707305 7.035900 2.720568 1.094682 3.932019 2.164836 3.442922 7.615741 7.537889 8.558936 8.485090 2.845252 8.939120 6.861429 6.524044 3.811809 2.420779 0.000000 9.278408 7.698306 2.561866 7.849252 6.330126 4.071898 4.886561 3.452031 2.161333 5.107136 4.636337 2.672622 5.757782 6.019981 3.931547 1.094520 3.453877 2.190036 7.035502 5.471867 7.922206 6.535518 6.592184 7.674619 4.879232 5.962185 6.765132 6.291914 5.026201 0.000000 11.655574 9.410869 6.202822 5.840855 5.165678 6.127631 5.880327 3.445853 3.918108 7.606016 4.701200 5.393771 8.326808 5.110781 2.167892 3.436773 1.095342 2.183288 9.179979 8.479675 10.069705 9.418577 5.173113 10.156099 7.886385 8.072454 6.199106 4.825593 2.488632 4.359584 0.000000 11.145288 9.484733 4.977954 7.676616 6.454116 5.856476 6.186620 3.940866 3.437977 7.164708 5.396941 4.665649 7.843345 6.380142 3.442088 2.171782 2.184797 1.094952 8.968454 7.668005 9.828102 8.627082 6.676515 9.646466 7.133677 7.875499 7.367209 6.346920 4.340010 2.533801 2.509843 0.000000 5.104946 4.586283 2.461044 8.462580 6.640625 3.210089 4.397148 5.293313 4.333240 2.756047 5.258856 3.064665 2.164225 6.589647 6.566439 4.963631 6.984666 6.289919 3.399722 1.095129 3.927945 2.178119 7.091800 3.428333 2.619630 3.799279 6.707052 7.431930 7.393362 4.637886 8.044035 6.958574 0.000000 3.045862 2.621103 6.828643 8.116720 6.825933 5.570056 5.626681 7.635037 7.586919 4.732238 6.671542 6.579813 3.463077 7.098643 8.856871 8.751675 9.857969 9.814153 2.172122 3.924867 1.092321 3.462244 7.190979 2.197092 5.484744 4.735140 6.583079 8.154903 9.146893 8.922536 10.811449 10.739718 5.019896 0.000000 3.032696 5.296339 4.884337 9.550657 7.525312 5.305676 6.183279 7.163841 6.397092 4.746993 7.010433 5.342809 3.459526 8.116407 8.324974 6.960591 8.753355 8.137047 3.885998 2.180457 3.450161 1.092874 8.240841 2.181004 4.869748 5.595871 8.156484 9.103920 9.042402 6.658276 9.733693 8.738814 2.515777 4.367385 0.000000 10.042529 7.286197 8.358915 0.995860 2.403060 6.573851 5.346300 5.123775 6.449537 7.603136 4.496467 7.138892 7.811942 3.270176 4.872018 7.354846 6.013523 7.170144 7.656422 8.540949 8.215848 9.058630 1.970937 8.892247 8.558228 7.511492 3.586514 3.478061 4.045602 8.363691 6.198454 8.081863 8.902136 8.336843 9.773511 0.000000 0.2930973 0.0901495 0.0815619 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= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14028 NPrTT= 72535 LenC2= 12138 LenP2D= 38367. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 6.08D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 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= 256 256 256 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1101.60617486719 -1100.86839484997 0.737780017219 -1101.52194174375 -0.653546893778 -1101.82129907590 -0.299357332147 -1102.01872669045 -0.197427614552 -1102.04150193224 -0.022775241794 -1102.04776412982 -0.006262197577 -1102.04847402045 -0.000709890627 -1102.04859384803 -0.000119827586 -1102.04861758723 -0.000023739202 -1102.04862034043 -0.000002753199 -1102.04862101325 -0.000000672812 -1102.04862106096 -0.000000047710 -1102.04862106719 -0.000000006235 -1102.04862106795 -0.000000000755 -1102.04862106806 -0.000000000116 -1102.04862106810 -0.000000000034 -1102.04862107 17 1.089643493606e+03 -6.466831008350e+03 2.327387237589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=630766057. IVT= 233007 IEndB= 233007 NGot= 2818572288 MDV= 2197216647 LenX= 2197216647 LenY= 2197145981 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.56356343e+00 -4.78294858e-01 1.80562759e-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 35 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018743153 -0.004905012 -0.016410963 0.015860789 -0.034955833 0.024097158 -0.039808520 0.052480832 0.006987477 0.015446355 -0.025496348 0.010794840 -0.022477376 0.009712696 -0.033436744 0.006405745 0.000029598 0.003567640 -0.020707520 -0.014943578 0.016140509 -0.008014979 -0.031148054 0.010342667 -0.010156793 0.004576917 0.004501388 -0.009787501 0.007020204 0.015173408 0.039738779 -0.001376241 -0.018657389 0.030896752 -0.017582040 -0.012277806 0.018882753 0.005092206 0.019837486 -0.009876931 0.011240720 0.017211274 0.015211078 -0.002900588 -0.007633204 0.001558878 0.013233340 -0.003961962 0.009051809 -0.011368459 -0.001768416 -0.001107997 0.013022612 -0.002381014 -0.023477690 0.029115358 -0.029592048 -0.008106923 0.004029856 -0.006275838 -0.005150539 -0.019269938 -0.000867786 -0.005833506 0.015298783 -0.008956805 0.008762862 0.009759890 0.014724554 0.011044764 0.001906231 0.009626709 0.002445479 0.005587552 -0.002486415 0.004558753 -0.005382433 -0.000817758 -0.000559317 -0.004330586 0.003561609 0.006286151 -0.001827484 0.000939771 0.000175996 -0.007186150 0.001566267 -0.006753103 0.002555220 0.002684427 0.005512747 -0.001458838 -0.002424312 0.002708224 0.004913537 -0.002562277 0.004768557 0.003558860 0.002290856 -0.001927595 -0.004989744 -0.000812599 -0.003136456 0.002468293 -0.003379719 -0.003690573 -0.006481376 -0.009344985 0.052480832 0.014372105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.07545614578 -1102.07549611619 -0.000039970409 -1102.07549606331 0.000000052885 -1102.07549633927 -0.000000275966 -1102.07549638842 -0.000000049143 -1102.07549640265 -0.000000014233 -1102.07549640298 -0.000000000327 -1102.07549640307 -0.000000000098 -1102.07549640306 0.000000000016 -1102.07549640 9 1.088094578187e+03 -6.378996075345e+03 2.284319985504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=630766057. IVT= 233007 IEndB= 233007 NGot= 2818572288 MDV= 2197216647 LenX= 2197216647 LenY= 2197145981 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 -24.283202 -18.824926 -18.782793 -18.748815 -14.090158 -14.059052 -10.055308 -10.017489 -10.003536 -9.976122 -9.971294 -9.952635 -9.950546 -9.943746 -9.941031 -9.938379 -9.935352 -9.935010 -9.933374 -9.932480 -9.929422 -9.927302 -9.925581 -1.111730 -1.031704 -0.982778 -0.952728 -0.936588 -0.824422 -0.812801 -0.797768 -0.761880 -0.729986 -0.726414 -0.704455 -0.701814 -0.695577 -0.647140 -0.622783 -0.595486 -0.579951 -0.574790 -0.553605 -0.549672 -0.521093 -0.494395 -0.480365 -0.465641 -0.458878 -0.457254 -0.452223 -0.445653 -0.430127 -0.425885 -0.422760 -0.415137 -0.406291 -0.402563 -0.399633 -0.389812 -0.382068 -0.377262 -0.369572 -0.360094 -0.355692 -0.353205 -0.345078 -0.343546 -0.340968 -0.335199 -0.330499 -0.325358 -0.315834 -0.291477 -0.280647 -0.268956 -0.265988 -0.259981 -0.251329 -0.248830 -0.240731 -0.228281 -0.215264 -0.213791 -0.097362 -0.090658 -0.066147 -0.063486 -0.053775 -0.052427 -0.026200 0.003234 0.025364 0.037792 0.045453 0.047974 0.063250 0.070129 0.074385 0.085818 0.096439 0.101812 0.108748 0.114275 0.116175 0.121719 0.134347 0.139842 0.141752 0.143504 0.145025 0.153970 0.157383 0.162796 0.176403 0.180932 0.182332 0.190363 0.201031 0.205729 0.210860 0.214603 0.218354 0.237170 0.247062 0.248645 0.254242 0.254418 0.266452 0.275999 0.279240 0.285026 0.296603 0.305865 0.309331 0.314566 0.323763 0.326278 0.329894 0.332942 0.337171 0.340471 0.343901 0.345202 0.353714 0.354239 0.365739 0.367459 0.369601 0.373046 0.378580 0.381262 0.392659 0.395352 0.401024 0.404435 0.411278 0.411767 0.415620 0.421848 0.428460 0.432179 0.440314 0.450843 0.458052 0.463381 0.466306 0.473990 0.483765 0.494978 0.505680 0.511113 0.520002 0.530124 0.547653 0.564064 0.570365 0.578335 0.591397 0.595387 0.600384 0.611104 0.616780 0.633976 0.648997 0.655910 0.664132 0.684278 0.693674 0.698005 0.711293 0.714838 0.727545 0.741415 0.758134 0.762762 0.797336 0.810402 0.823207 0.834404 0.846429 0.862617 0.872847 0.878261 0.889721 0.911384 0.922529 0.928577 0.937780 0.951265 0.970885 0.973463 0.986106 0.995332 0.997905 1.003533 1.016328 1.031885 1.043622 1.058802 1.117765 1.125409 1.132594 1.147757 1.156290 1.186097 1.193839 1.229767 1.236394 1.281391 1.297430 1.308986 1.383298 1.425180 1.465122 1.482807 1.512012 1.568203 1.683765 1.732240 1.934919 7.475269 22.254188 22.285076 22.408275 22.478458 22.491574 22.551327 22.553206 22.583994 22.588359 22.610923 22.636893 22.652544 22.660121 22.679444 22.700964 22.759482 22.765830 31.453374 31.526017 41.436947 41.519726 41.570959 52.984489 37.167754 29.116184 29.116860 29.117408 22.045595 22.045959 15.957756 15.954915 15.956451 15.957476 15.953746 15.956485 15.952620 15.951894 15.954234 15.954397 15.954537 15.954944 15.953502 15.955595 15.954076 15.954710 15.954391 3.667722 2.512720 2.103405 2.855824 2.455567 1.656826 1.469492 1.743449 1.059563 1.448904 1.734987 1.632091 1.637300 1.679204 1.662027 1.761043 1.633981 1.662542 1.644545 1.687616 1.833451 1.201469 1.561505 1.642172 1.583846 1.445372 1.487030 1.807044 1.278349 1.501764 1.742343 1.679942 1.506873 1.317901 1.465692 1.885761 1.754484 1.302132 1.715422 1.656602 1.553675 1.894239 2.102418 1.579428 1.585419 1.435579 1.440877 1.685560 1.549265 2.105623 2.394480 1.050908 1.653858 1.707544 0.776252 1.417523 2.337302 1.415871 1.368953 2.159042 1.914022 1.711752 1.670710 2.268772 1.479454 1.513041 1.645726 1.758543 1.900940 1.584843 1.600113 0.557441 0.597344 1.023171 1.646025 1.341972 1.920889 1.617730 1.797646 1.695171 1.510760 1.396177 1.302914 1.606520 1.923841 1.416686 1.633378 1.752173 1.694804 1.517089 1.415254 1.256924 1.463870 1.487204 1.361553 1.674444 1.361131 1.609308 1.378759 1.346347 1.284063 1.271705 1.404664 1.445614 1.619765 1.573035 1.680545 1.363148 1.676136 1.536072 2.070910 1.900996 1.898403 1.974028 1.636818 1.532435 1.565708 1.700477 1.656640 1.715094 1.688222 1.939071 1.708751 1.670702 2.104072 1.961540 1.844443 1.845393 1.823039 1.945080 2.112949 1.731518 1.874032 1.500824 1.774825 2.026880 2.125745 1.955341 1.913732 2.028109 2.253576 1.227345 2.228557 2.792100 2.187650 1.762614 2.061224 2.452503 2.354016 2.092347 2.048183 2.404398 2.295377 2.230594 2.545551 2.616135 2.598152 2.559910 3.073941 2.329629 2.121311 2.271765 2.614710 2.356240 2.405007 2.249765 2.319854 2.570633 2.401744 2.189231 2.075872 2.425440 2.439824 2.318228 2.399402 2.493906 2.868220 2.593825 2.860935 2.735962 2.829484 2.953860 2.922647 2.966430 2.975259 2.993902 2.864688 3.030360 2.931241 2.943924 2.884241 2.917851 2.925130 2.644221 2.990099 2.876138 2.899111 2.680346 2.744921 2.908545 2.784468 3.232222 2.937293 2.840518 2.949174 2.777971 2.750647 2.750695 3.284675 2.860598 2.975117 2.986542 3.967097 3.770779 4.838088 5.213265 5.233879 6.421123 3.362772 57.407607 57.406891 57.400282 57.409854 57.400619 57.405885 57.401065 57.412827 57.405118 57.402569 57.391891 57.389623 57.395133 57.396611 57.396830 57.383218 57.381871 80.090388 80.047000 105.854420 105.842109 105.842317 135.434359 1.088094578187D+03 PT6587.200S 2017-04-14T05:40:27.000+02:00 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 Br F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.038443 -0.154189 -0.259091 -0.393618 -0.202213 -0.193198 0.071868 0.249185 0.116019 -0.547114 0.024646 0.161831 0.293029 -0.626572 -0.353521 -0.361165 -0.259867 -0.219594 0.222431 -0.320984 -0.323617 -0.195386 0.189260 -0.213004 0.253121 0.257125 0.290620 0.262859 0.236124 0.280916 0.239491 0.243536 0.286127 0.270867 0.252513 0.383121 0.00000 -14.05905 -10.05531 -10.01749 -10.00354 -9.97612 -9.97129 -9.95264 -9.95055 -9.94375 -9.94103 -9.93838 -9.93535 -9.93501 -9.93337 -9.93248 -9.92942 -9.92730 -9.92558 -1.11173 -1.03170 -0.98278 -0.95273 -0.93659 -0.82442 -0.81280 -0.79777 -0.76188 -0.72999 -0.72641 -0.70445 -0.70181 -0.69558 -0.64714 -0.62278 -0.59549 -0.57995 -0.57479 -0.55360 -0.54967 -0.52109 -0.49439 -0.48037 -0.46564 -0.45888 -0.45725 -0.45222 -0.44565 -0.43013 -0.42588 -0.42276 -0.41514 -0.40629 -0.40256 -0.39963 -0.38981 -0.38207 -0.37726 -0.36957 -0.36009 -0.35569 -0.35320 -0.34508 -0.34355 -0.34097 -0.33520 -0.33050 -0.32536 -0.31583 -0.29148 -0.28065 -0.26896 -0.26599 -0.25998 -0.25133 -0.24883 -0.24073 -0.22828 -0.21526 -0.21379 -0.09736 -0.09066 -0.06615 -0.06349 -0.05377 -0.05243 -0.02620 0.00323 0.02536 0.03779 0.04545 0.04797 0.06325 0.07013 0.07439 0.08582 0.09644 0.10181 0.10875 0.11428 0.11618 0.12172 0.13435 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0.09782 0.02966 0.28827 -0.28952 0.09778 -0.01725 -0.01238 -0.02892 0.02026 0.04111 0.01961 -0.00322 -0.00062 -0.00718 0.03159 -0.00846 -0.02191 -0.04170 -0.01034 0.01122 0.00675 -0.00559 -0.00089 -0.00355 0.00503 0.00922 -0.00631 0.00471 0.00294 -0.00057 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21460 0.78593 1.11213 1.36073 1.18547 0.33611 0.53185 0.39573 0.01336 0.02543 0.01686 1.13099 0.86132 1.02609 0.91723 1.39992 1.25737 1.25859 0.49339 0.42090 0.42962 1.13251 0.85919 0.96933 0.87014 1.20557 1.06794 1.10538 0.39315 0.27752 0.40962 1.13238 0.85937 0.95500 0.89034 1.22627 1.05981 1.15608 0.47403 0.28850 0.37052 1.13255 0.85912 0.97982 0.85188 1.04383 1.22509 1.10241 0.34704 0.41971 0.24930 1.15933 0.83086 0.83606 0.72745 0.99910 0.92733 1.10104 0.20533 0.07327 0.35974 1.15997 0.82997 0.90562 0.79924 0.99517 0.92217 0.93307 0.10130 0.08831 0.25608 1.17433 0.81374 0.75260 0.48330 0.89842 0.90706 0.80780 -0.06395 -0.14111 0.12858 1.17431 0.81377 0.75030 0.47848 0.88066 0.92199 0.81805 0.01927 -0.19900 0.17660 1.17425 0.81414 0.73034 0.72184 0.76238 1.00494 0.89388 0.02806 0.23381 0.15617 1.17432 0.81395 0.75887 0.38466 0.85086 0.90906 0.82113 0.07299 -0.04857 0.18944 1.17447 0.81384 0.78479 0.24393 0.88886 0.83050 0.78922 0.09755 0.06104 0.15717 1.17434 0.81399 0.75328 0.38515 0.85761 0.88273 0.86509 0.01673 -0.09541 0.03055 1.17418 0.81413 0.72390 0.70464 0.95957 0.87630 0.88130 0.22631 0.11124 0.13556 1.17437 0.81397 0.75252 0.56886 0.88586 0.93883 0.79174 0.08429 0.14432 0.18826 1.17439 0.81398 0.75480 0.57396 0.89328 0.94494 0.77157 0.08306 0.17336 0.17699 1.17443 0.81409 0.75776 0.53611 0.90960 0.90784 0.78233 0.16951 -0.02089 0.21200 1.17442 0.81413 0.75684 0.53777 0.89403 0.92138 0.78689 0.05558 0.07186 0.20891 1.17453 0.81382 0.77986 0.35085 0.90475 0.80139 0.77845 0.06400 0.04446 0.09900 1.17440 0.81399 0.75657 0.55982 0.85537 0.91741 0.83483 0.11746 0.19693 0.07808 1.17431 0.81408 0.75048 0.54287 0.86818 0.92430 0.85095 0.13617 0.17837 0.08013 1.17437 0.81409 0.75323 0.52853 0.85331 0.89197 0.87537 0.06253 0.07839 0.17609 1.17470 0.81395 0.81057 0.24152 0.72906 0.78456 0.90122 0.15977 0.08863 0.10808 1.17454 0.81400 0.74975 0.66085 0.78764 0.91912 0.81320 0.09490 0.06565 0.10254 0.50561 0.23457 0.50813 0.23547 0.49978 0.20463 0.50420 0.23366 0.51647 0.24389 0.50907 0.21234 0.51482 0.24948 0.51459 0.24547 0.50763 0.19693 0.50606 0.21587 0.51158 0.23448 0.47191 0.14576 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 Br F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.021802 -0.195424 -0.290340 -0.412300 -0.210740 -0.219513 0.009085 0.239214 0.165576 -0.519803 0.073284 0.158632 0.315940 -0.607120 -0.343005 -0.360314 -0.242779 -0.221809 0.188877 -0.304860 -0.319847 -0.207876 0.187941 -0.182188 0.259816 0.256393 0.295585 0.262141 0.239634 0.278592 0.235700 0.239938 0.295444 0.278067 0.253938 0.382320 0.00000 1.84290915e+00 -3.58284885e-01 3.07058971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6842 -0.9107 0.0780 4.7725 -133.0627 -139.5913 -148.3854 -2.9884 -6.5992 -1.1875 7.2838 0.7551 -8.0390 -2.9884 -6.5992 -1.1875 300.4249 -59.4028 73.5960 90.2297 2.3635 -13.9618 66.2285 8.9106 -29.3739 1.1628 -9743.2202 -2645.3179 -1365.2233 182.7104 -479.2673 1.4247 89.3307 -260.3266 -9.4453 -1946.0567 -1839.3105 -662.9556 -24.4150 -204.7878 -25.8231 0 -1102.0754964 8.644E-9 1.555E-5 5.4153437,0.5614338,-5.9767775,-2.2218157,-4.9063229,-0.8829057 C01 [X(C17H12Br1F1N2O3)] 1.8429092 -0.3582849 0.0307059 @ 0.000000219 0.000001831 -0.000008152 -0.000009932 0.000014427 -0.000025389 -0.000017613 0.000014431 0.000013099 0.000015204 -0.000016897 0.000003812 -0.000016887 0.000014827 -0.000032261 -0.000034886 0.000046782 -0.000003304 0.000037143 -0.000034646 -0.000000051 0.000025693 -0.000020886 0.000002402 0.000013156 0.000002694 -0.000002618 0.000030256 -0.000017441 -0.000010026 -0.000038870 0.000005652 -0.000000909 -0.000007574 -0.000021884 0.000002032 0.000020178 0.000060551 -0.000009399 -0.000002835 0.000008678 0.000025749 -0.000006299 -0.000001846 0.000001884 -0.000017751 0.000005206 0.000012735 0.000002856 0.000015141 0.000002833 0.000014058 -0.000007980 0.000001237 -0.000010177 -0.000049078 0.000022933 -0.000004047 -0.000022754 -0.000002430 0.000005386 0.000006746 -0.000002493 0.000002507 0.000006864 -0.000002121 0.000011341 0.000007649 0.000014482 -0.000008391 0.000001294 -0.000007911 -0.000009917 -0.000000348 0.000012699 -0.000008468 -0.000016399 -0.000008541 0.000006543 -0.000006551 -0.000001133 0.000002088 -0.000008963 -0.000005070 0.000001786 -0.000003103 0.000003569 -0.000000268 0.000002351 0.000009390 0.000003050 0.000000667 0.000004291 0.000001149 0.000006557 0.000008471 0.000001571 0.000003575 0.000000003 -0.000000079 -0.000005785 -0.000005222 0.000002312 0.000004832 -0.000002772 -0.000002500 0.000003806 -0.000011821 379.0959031999998 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000005278 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H12BrFN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.0959031999998 0 1 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31573.inp" -scrdir="/scratch/" chk=000005278-Freq.chk nprocshared=8 mem=31GB #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 000005278 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 79 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000049 0.077680 0.028802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.5060369829 265 619 265 84 84 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 36 36 36 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 0 379.0959031999998 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314125 0.000000 7.427281 5.549098 0.000000 9.985316 6.783695 7.767205 0.000000 8.178442 5.898789 6.213734 2.324193 0.000000 7.034469 3.764918 2.340676 5.902740 4.664223 0.000000 7.461861 3.644583 3.636148 4.621592 3.699437 1.384080 0.000000 8.900776 6.007780 3.710856 4.482431 3.405718 2.783426 2.452116 0.000000 8.528571 6.082976 2.439966 5.852092 4.488068 2.432148 2.853864 1.432098 0.000000 6.320480 2.890176 2.803058 6.949326 5.753874 1.489661 2.418685 4.271060 3.817910 0.000000 8.349175 4.857059 4.128379 3.750526 2.932262 2.336356 1.335043 1.457345 2.475459 3.655321 0.000000 7.545476 5.068434 1.272831 6.516624 5.075699 1.419243 2.500320 2.522404 1.475774 2.509024 2.859032 0.000000 4.799411 2.429045 3.447390 7.315391 5.833775 2.510140 3.253715 5.063894 4.610812 1.521155 4.435702 3.340345 0.000000 9.042788 5.288773 5.634682 2.397614 2.491354 3.688156 2.397728 2.605726 3.887282 4.806049 1.512476 4.368469 5.478498 0.000000 10.034133 7.308365 4.895801 4.320768 3.541187 4.208680 3.759593 1.425367 2.458696 5.696184 2.537804 3.816048 6.450013 3.058436 0.000000 9.350476 7.408967 2.903760 6.831675 5.423654 3.738265 4.271765 2.474578 1.417931 4.999999 3.785373 2.495604 5.716834 5.078243 2.837430 0.000000 10.728976 8.427394 5.128627 5.568390 4.661674 5.059620 4.906208 2.454186 2.822785 6.530506 3.810281 4.298482 7.265804 4.462126 1.404020 2.447950 0.000000 10.417587 8.475113 4.306585 6.713976 5.497295 4.875134 5.116164 2.845956 2.443328 6.242173 4.302012 3.785722 6.955015 5.308999 2.454424 1.404249 1.422678 0.000000 4.218355 1.410641 4.824676 7.231132 5.905911 3.500172 3.777104 5.862983 5.682417 2.560121 4.967301 4.556453 1.410412 5.686012 7.197522 6.882753 8.162405 8.028833 0.000000 4.245598 3.702525 3.264513 8.136501 6.358067 3.256497 4.221801 5.516002 4.797854 2.567678 5.209916 3.543514 1.418683 6.385628 6.829290 5.634197 7.426207 6.908608 2.408097 0.000000 2.914346 2.404476 5.796330 7.939601 6.469903 4.729091 4.985478 6.897322 6.705074 3.874722 6.060406 5.633928 2.485037 6.692817 8.163017 7.816830 9.083332 8.932798 1.405647 2.832842 0.000000 2.926856 4.203511 4.542227 8.785512 6.887233 4.540492 5.331678 6.593888 5.951708 3.870898 6.260330 4.826076 2.471362 7.305262 7.829523 6.713542 8.409816 7.914419 2.793127 1.412079 2.461860 0.000000 8.907899 5.858422 6.418487 1.404287 1.246415 4.624253 3.428177 3.285745 4.578166 5.730572 2.542445 5.185986 6.069973 1.524858 3.389132 5.619126 4.691101 5.666479 6.125662 6.813000 6.875579 7.502420 0.000000 1.961023 3.681437 5.649089 8.678696 6.923877 5.126571 5.630828 7.196508 6.793562 4.359487 6.612472 5.715824 2.838394 7.422468 8.426780 7.714222 9.171345 8.854598 2.402907 2.431598 1.408474 1.411366 7.514027 0.000000 6.784355 3.787995 2.414748 7.876729 6.664211 2.089119 3.263802 4.737095 4.004522 1.102093 4.377313 2.576372 2.161378 5.640422 6.136495 4.979870 6.796545 6.308486 3.356528 2.773896 4.568644 4.142428 6.641391 4.853485 0.000000 6.780090 2.433346 3.778125 6.796634 5.936505 2.085811 2.467107 4.664903 4.475996 1.099602 3.776511 3.331432 2.168786 4.668979 6.055861 5.747949 7.030739 6.903991 2.668796 3.459346 4.070088 4.632025 5.717936 4.852186 1.807187 0.000000 8.820866 4.631439 5.998611 2.713151 3.093617 3.807693 2.425748 3.484216 4.604802 4.633667 2.134201 4.782127 5.276280 1.105174 4.122273 5.902790 5.520293 6.282175 5.269113 6.361150 6.295408 7.249469 2.132100 7.201250 5.544071 4.269082 0.000000 10.133242 6.218120 6.190713 2.523797 3.246584 4.395927 3.192813 2.903327 4.255156 5.564743 2.186744 4.928273 6.405317 1.105354 2.978963 5.295257 4.324743 5.323965 6.682907 7.317792 7.746892 8.309910 2.146818 8.483100 6.291545 5.373903 1.772564 0.000000 10.500320 7.573182 5.860581 3.496433 3.219954 4.855230 4.119090 2.189944 3.455983 6.307067 2.789318 4.707304 7.035900 2.720568 1.094682 3.932019 2.164837 3.442922 7.615740 7.537889 8.558936 8.485090 2.845252 8.939120 6.861428 6.524044 3.811809 2.420778 0.000000 9.278408 7.698306 2.561866 7.849252 6.330126 4.071897 4.886561 3.452031 2.161333 5.107136 4.636337 2.672622 5.757782 6.019981 3.931548 1.094521 3.453878 2.190036 7.035502 5.471867 7.922206 6.535518 6.592184 7.674619 4.879231 5.962185 6.765132 6.291914 5.026202 0.000000 11.655574 9.410869 6.202822 5.840855 5.165678 6.127631 5.880326 3.445854 3.918108 7.606016 4.701200 5.393770 8.326808 5.110781 2.167892 3.436773 1.095341 2.183288 9.179978 8.479675 10.069705 9.418577 5.173113 10.156099 7.886385 8.072454 6.199106 4.825593 2.488633 4.359584 0.000000 11.145288 9.484733 4.977954 7.676615 6.454116 5.856475 6.186619 3.940866 3.437976 7.164708 5.396940 4.665649 7.843345 6.380142 3.442088 2.171782 2.184797 1.094952 8.968453 7.668005 9.828102 8.627082 6.676514 9.646466 7.133677 7.875500 7.367209 6.346920 4.340010 2.533802 2.509843 0.000000 5.104946 4.586282 2.461043 8.462580 6.640624 3.210088 4.397148 5.293313 4.333240 2.756047 5.258856 3.064666 2.164226 6.589647 6.566439 4.963631 6.984666 6.289919 3.399722 1.095129 3.927945 2.178119 7.091800 3.428333 2.619630 3.799279 6.707052 7.431929 7.393362 4.637886 8.044035 6.958574 0.000000 3.045861 2.621103 6.828643 8.116721 6.825933 5.570056 5.626681 7.635037 7.586919 4.732238 6.671543 6.579814 3.463077 7.098643 8.856871 8.751676 9.857969 9.814153 2.172122 3.924867 1.092321 3.462245 7.190979 2.197093 5.484744 4.735140 6.583079 8.154903 9.146893 8.922537 10.811449 10.739718 5.019896 0.000000 3.032696 5.296338 4.884336 9.550657 7.525312 5.305676 6.183278 7.163840 6.397091 4.746993 7.010433 5.342809 3.459526 8.116407 8.324974 6.960591 8.753355 8.137046 3.885998 2.180457 3.450162 1.092874 8.240841 2.181005 4.869748 5.595872 8.156484 9.103920 9.042402 6.658275 9.733693 8.738813 2.515777 4.367386 0.000000 10.042529 7.286197 8.358915 0.995859 2.403061 6.573850 5.346300 5.123775 6.449537 7.603136 4.496466 7.138893 7.811942 3.270176 4.872018 7.354847 6.013523 7.170143 7.656422 8.540949 8.215848 9.058631 1.970938 8.892247 8.558228 7.511492 3.586514 3.478060 4.045602 8.363692 6.198454 8.081863 8.902136 8.336843 9.773511 0.000000 C17H12BrFN2O3 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 0 379.0959031999998 AuxInfo=1/0/N:17,18,15,16,20,22,21,14,10,13,24,8,9,19,11,23,12,1,2,7,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1/rA:36BrFO1OO1NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s8;s6;s7s8;s3s6s9;s10;s11;s8;s9;s15;s16s17;s2s13;s13;s19;s20;s4s5s14;s1s21s22;s10;s10;s14;s14;s15;s16;s17;s18;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930973 0.0901495 0.0815619 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= 14028 NPrTT= 72535 LenC2= 12138 LenP2D= 38367. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 6.08D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 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= 256 257 257 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1101.64824729542 -1100.82198133068 0.826265964735 -1101.49299092472 -0.671009594041 -1101.80168685856 -0.308695933832 -1102.04974694392 -0.248060085365 -1102.06643037371 -0.016683429788 -1102.07438112341 -0.007950749704 -1102.07532143804 -0.000940314629 -1102.07543654773 -0.000115109693 -1102.07547797627 -0.000041428535 -1102.07548248016 -0.000004503889 -1102.07548347548 -0.000000995317 -1102.07548355344 -0.000000077966 -1102.07548356445 -0.000000011005 -1102.07548356598 -0.000000001537 -1102.07548356613 -0.000000000144 -1102.07548356625 -0.000000000118 -1102.07548356621 0.000000000035 -1102.07548357 18 1.088094669954e+03 -6.378996170674e+03 2.284319980171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=630766489. IVT= 233439 IEndB= 233439 NGot= 4160749568 MDV= 3539393495 LenX= 3539393495 LenY= 3539322829 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748939 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=630544095. 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.77D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.29D+02 3.14D+00. 108 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 9.20D-01 1.08D-01. 108 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 7.65D-04 2.64D-03. 98 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.18D-07 3.78D-05. 21 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.05D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 5.24D-15 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.701 7.583 219.483 7.262 21.382 167.029 491.137 -12.680 473.184 24.642 77.068 339.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2880.400S 2017-04-14T05:46:51.000+02:00 -24.28320 -18.82492 -18.78279 -18.74882 -14.09015 -14.05905 -10.05530 -10.01748 -10.00354 -9.97613 -9.97129 -9.95263 -9.95054 -9.94374 -9.94103 -9.93839 -9.93535 -9.93501 -9.93338 -9.93248 -9.92942 -9.92731 -9.92559 -1.11173 -1.03170 -0.98278 -0.95273 -0.93659 -0.82442 -0.81281 -0.79777 -0.76189 -0.72999 -0.72641 -0.70445 -0.70181 -0.69558 -0.64714 -0.62278 -0.59549 -0.57995 -0.57479 -0.55361 -0.54967 -0.52109 -0.49440 -0.48037 -0.46564 -0.45888 -0.45725 -0.45222 -0.44565 -0.43013 -0.42588 -0.42276 -0.41514 -0.40629 -0.40256 -0.39963 -0.38981 -0.38206 -0.37726 -0.36957 -0.36009 -0.35569 -0.35320 -0.34508 -0.34355 -0.34097 -0.33520 -0.33050 -0.32536 -0.31583 -0.29148 -0.28065 -0.26896 -0.26599 -0.25999 -0.25133 -0.24883 -0.24073 -0.22828 -0.21526 -0.21379 -0.09736 -0.09066 -0.06614 -0.06349 -0.05378 -0.05243 -0.02620 0.00323 0.02537 0.03779 0.04546 0.04802 0.06324 0.07015 0.07439 0.08583 0.09646 0.10181 0.10876 0.11428 0.11618 0.12171 0.13435 0.13985 0.14175 0.14351 0.14503 0.15398 0.15738 0.16279 0.17640 0.18094 0.18235 0.19037 0.20103 0.20574 0.21086 0.21461 0.21837 0.23719 0.24707 0.24868 0.25426 0.25442 0.26644 0.27603 0.27923 0.28503 0.29662 0.30588 0.30933 0.31458 0.32377 0.32630 0.32989 0.33294 0.33720 0.34050 0.34393 0.34520 0.35373 0.35423 0.36575 0.36745 0.36963 0.37306 0.37858 0.38127 0.39267 0.39537 0.40103 0.40445 0.41129 0.41179 0.41561 0.42184 0.42845 0.43218 0.44034 0.45086 0.45807 0.46341 0.46633 0.47400 0.48377 0.49499 0.50569 0.51113 0.52003 0.53014 0.54766 0.56408 0.57039 0.57834 0.59143 0.59539 0.60039 0.61112 0.61681 0.63395 0.64902 0.65591 0.66413 0.68430 0.69366 0.69802 0.71132 0.71481 0.72758 0.74139 0.75814 0.76276 0.79735 0.81038 0.82323 0.83442 0.84646 0.86262 0.87284 0.87826 0.88972 0.91138 0.92253 0.92858 0.93778 0.95125 0.97087 0.97344 0.98607 0.99532 0.99791 1.00353 1.01633 1.03187 1.04360 1.05877 1.11777 1.12540 1.13255 1.14777 1.15631 1.18611 1.19388 1.22980 1.23640 1.28140 1.29742 1.30899 1.38329 1.42518 1.46513 1.48279 1.51200 1.56821 1.68377 1.73226 1.93492 7.47523 22.25419 22.28507 22.40828 22.47846 22.49157 22.55132 22.55321 22.58400 22.58836 22.61092 22.63690 22.65254 22.66012 22.67944 22.70097 22.75948 22.76583 31.45338 31.52602 41.43695 41.51973 41.57096 52.98449 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 Br F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.021807 -0.195432 -0.290395 -0.412316 -0.210761 -0.219510 0.009037 0.239348 0.165664 -0.519767 0.073339 0.158631 0.316087 -0.607161 -0.343090 -0.360314 -0.242805 -0.221839 0.189058 -0.305189 -0.319828 -0.207867 0.187992 -0.182186 0.259734 0.256400 0.295586 0.262131 0.239629 0.278610 0.235707 0.239939 0.295428 0.278064 0.253953 0.382316 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 Br F O O O N N C C C C C C C C C C C C C C C C C 0.021807 -0.195432 -0.290395 -0.030000 -0.210761 -0.219510 0.009037 0.239348 0.165664 -0.003634 0.073339 0.158631 0.316087 -0.049444 -0.103460 -0.081704 -0.007098 0.018100 0.189058 -0.009760 -0.041764 0.046086 0.187992 -0.182186 0.00000 -1.83813814e+00 3.41645192e-01 -1.74580863e-01 2.87700661e+02 7.58274553e+00 2.19483440e+02 7.26195134e+00 2.13824277e+01 1.67028821e+02 -6.1700 -2.3505 0.0004 0.0007 0.0009 4.7145 11.6819 16.8877 22.8173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2693 16.8461 22.8127 32.1044 46.9626 65.5840 74.4972 111.2766 135.5895 146.0165 191.0324 196.4618 201.8863 224.8381 253.3318 275.7745 293.6963 317.8549 332.0955 362.9624 381.1121 423.1924 436.3341 440.6637 464.9550 479.5870 487.0123 523.8821 524.5720 542.2460 568.2935 588.4202 600.7779 626.3113 641.3716 645.3136 680.3200 688.9225 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1.3827 1.3470 2.8006 2.5116 2.0489 2.8611 2.6173 2.5917 2.3578 1.7471 1.1596 1.2875 1.7601 2.4449 1.5830 1.5361 2.9528 1.9705 1.7134 2.0347 1.5559 3.0246 3.7820 3.2404 9.2201 1.1228 2.4271 1.1820 2.5202 2.9907 6.4503 7.9453 7.6934 9.4889 7.6878 6.4228 8.5169 1.0609 1.0602 1.0988 1.1039 1.0860 1.0897 1.0911 1.0952 1.1003 1.0956 1.0936 1.0641 0.0006 0.0015 0.0030 0.0047 0.0089 0.0196 0.0250 0.0598 0.0539 0.1130 0.1597 0.1494 0.2351 0.2326 0.1261 0.3295 0.1932 0.4810 0.3574 0.2455 0.6179 0.3601 0.4777 0.4309 0.5940 0.8873 0.3006 1.0439 0.8458 0.7666 0.9917 1.0503 0.9329 1.3082 0.6223 0.4949 1.2113 1.4902 1.5321 1.6446 1.4682 0.6460 1.1508 1.6596 0.7527 1.6280 0.7397 1.2657 1.0320 0.8451 2.4375 1.2295 0.8047 0.7826 0.8098 1.7512 1.6145 1.3560 1.9000 1.8312 1.8676 1.8160 1.4200 0.9480 1.0664 1.4787 2.1160 1.4503 1.4478 2.8456 1.9162 1.7465 2.1440 1.6907 3.3183 4.2652 3.6882 10.6893 1.3561 2.9453 1.4552 3.2050 3.8693 8.8141 11.4496 11.2951 14.3076 11.6851 9.9068 14.0759 5.6727 5.8223 6.1046 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