Gaussian 09 GINC-KIMIK2152 CBGUSER 000163947 EM64L-G09RevD.01 4-Sep-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 302.0432999999998 0 1 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16067.inp" -scrdir="/scratch/" chk=000163947.chk nprocshared=12 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 000163947 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 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 18 9 12 13 28 9 14 15 15 16 14 18 17 18 17 29 30 10 19 11 20 21 12 22 23 13 24 25 26 16 27 17 1.9112 1.439 1.4365 1.4122 0.9725 1.4637 1.3656 1.3693 1.3167 1.3723 1.3415 1.3508 1.3549 1.355 1.4056 1.0109 1.011 1.5251 1.0958 1.5113 1.0942 1.097 1.5174 1.0934 1.0966 1.516 1.0976 1.0949 1.0939 1.3857 1.0815 1.3911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 9 9 14 15 14 17 17 17 29 2 2 2 4 4 10 9 9 9 11 11 20 10 10 10 12 12 22 2 2 2 11 11 13 3 3 3 12 12 25 4 4 6 4 4 5 5 5 14 7 7 8 1 1 6 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 28 14 15 15 16 18 18 29 30 30 4 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 11 13 24 13 24 24 12 25 26 25 26 26 6 16 16 5 27 27 14 17 17 8 16 16 6 7 7 108.0625 107.68 126.8421 126.0212 107.1367 104.8608 110.464 117.5006 119.2291 120.3503 120.4205 109.3939 107.6617 107.9819 113.7696 106.7192 111.1767 103.3214 114.3282 109.2318 113.1365 109.0984 107.5917 101.8916 113.3056 109.415 112.9558 110.9018 108.2694 105.6438 109.8924 106.5648 113.5926 110.7266 110.0983 108.5152 107.8453 108.6832 111.6153 111.2419 108.8387 127.6106 105.1593 127.2301 112.122 122.7895 125.0878 110.7211 132.4021 116.8767 120.1656 119.0993 120.7351 115.6218 115.5488 128.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 28 28 28 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 18 18 17 17 29 29 30 30 2 2 2 4 4 4 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 2 2 2 11 11 11 24 24 24 4 4 6 6 5 5 14 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 4 10 19 11 13 24 12 25 26 2 10 19 2 10 19 6 16 6 16 5 27 5 27 4 27 14 17 4 16 1 7 8 16 1 6 7 16 7 16 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 2 13 24 2 13 24 2 13 24 3 25 26 3 25 26 3 25 26 5 17 5 17 7 8 7 8 -129.1392 -5.0465 115.0812 26.2128 149.1231 -91.6094 -58.8914 62.1683 -179.9946 -147.0114 92.5574 -30.4294 32.868 -87.5632 149.45 -0.0515 179.9502 -179.9495 0.0523 -179.9485 0.356 -0.0495 -179.745 0.0236 179.7108 0.011 179.98 -179.9987 -0.0008 179.9997 -0.0011 -179.9854 -0.0301 -179.9838 0.017 -0.0491 179.9964 179.9964 0.0419 -17.9331 -141.3131 98.0889 103.4675 -19.9125 -140.5105 -136.0195 100.6005 -19.9975 32.3363 153.9842 -85.1021 156.4998 -81.8522 39.0614 -83.7805 37.8675 158.7812 -36.6199 -157.1419 78.3736 -158.5092 80.9688 -43.5156 79.7426 -40.7795 -165.2639 61.5741 -57.132 -178.9128 179.6702 60.9641 -60.8167 -55.5072 -174.2132 64.0059 -0.0402 179.9855 179.9615 -0.0128 -179.9392 0.0158 0.0283 179.9833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7787 LenP2D= 25865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 1.44D-03 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00373 0.00559 0.00662 0.01278 0.01381 0.01618 0.01622 0.02115 0.02214 0.02247 0.02278 0.02395 0.02448 0.03048 0.03068 0.03359 0.03474 0.04204 0.04694 0.04957 0.05082 0.05511 0.05551 0.05936 0.06047 0.06822 0.06951 0.07145 0.07811 0.08377 0.08594 0.10006 0.11594 0.13595 0.14564 0.15754 0.15986 0.16056 0.16147 0.17327 0.18340 0.20018 0.20748 0.21526 0.23502 0.23963 0.24511 0.24747 0.24991 0.25070 0.25524 0.25987 0.27468 0.28875 0.30366 0.31051 0.33268 0.34031 0.34086 0.34132 0.34412 0.34434 0.34457 0.34664 0.34732 0.35813 0.36343 0.38475 0.41300 0.43640 0.45089 0.45747 0.45818 0.45879 0.47598 0.49838 0.50919 0.52480 0.53212 0.53661 0.54669 0.56219 0.59925 RFO step: Lambda=-3.05394742D-08. 1 2 0.00132516 0.00000069 0.00000043 0.00000023 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 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 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 3.71353 2.75361 2.87156 2.76691 1.87451 2.83644 2.64795 2.66155 2.54328 2.65432 2.58816 2.55488 2.59996 2.55494 2.57973 1.92398 1.92413 2.90945 2.08495 2.92827 2.07945 2.08721 2.91584 2.08197 2.09031 2.89301 2.08995 2.09997 2.08564 2.68946 2.05207 2.69550 1.90145 1.88049 2.23722 2.18702 1.85186 1.81376 1.94533 2.05709 2.08157 2.08912 2.11248 1.89882 1.84792 1.87535 1.96086 1.88602 1.99109 1.78670 1.96436 1.88472 1.99271 1.92886 1.90200 1.80700 1.95476 1.92896 1.95135 1.93272 1.88901 1.84057 1.87668 1.83520 2.02299 1.96115 1.91404 1.94751 1.94580 1.83740 1.90942 1.92197 1.90026 2.25556 1.83702 2.19061 1.97944 2.11566 2.18808 1.94253 2.30315 2.03749 2.07541 2.07129 2.13649 2.00903 2.00959 2.26456 -1.75025 0.36086 2.49508 0.04026 2.20874 -2.03561 -0.91535 1.22546 -2.99999 2.83378 0.79355 -1.41838 -0.45358 -2.49382 1.57744 -0.10937 3.03322 -3.12727 0.01532 -3.04105 0.10530 -0.01858 3.12777 0.01301 -3.13357 -0.00257 3.13375 -3.13925 0.00116 3.13984 0.00119 -3.14014 -0.00067 -3.14008 -0.00143 0.00388 -3.13551 3.13793 -0.00145 -0.61326 -2.76046 1.42254 1.45716 -0.69004 -2.79022 -2.67177 1.46421 -0.63596 0.62399 2.72915 -1.44628 2.75195 -1.42608 0.68168 -1.37983 0.72533 2.83309 -0.41836 -2.49172 1.57158 -2.52583 1.68400 -0.53589 1.64930 -0.42405 -2.64395 1.07256 -1.08893 3.10639 3.12599 0.96451 -1.12336 -0.91401 -3.07550 1.11983 -0.00834 3.13765 3.13421 -0.00300 -3.13349 0.00590 0.00261 -3.14119 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00007 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 0.00009 0.00003 -0.00008 0.00002 -0.00002 -0.00002 0.00006 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00051 0.00044 0.00044 -0.00033 -0.00033 -0.00035 -0.00010 -0.00004 -0.00007 -0.00079 -0.00071 -0.00080 -0.00079 -0.00071 -0.00080 0.00000 0.00014 0.00001 0.00014 -0.00015 0.00011 -0.00014 0.00012 0.00007 -0.00020 0.00002 -0.00001 0.00011 -0.00005 0.00023 -0.00003 0.00005 -0.00010 -0.00015 0.00011 -0.00006 0.00010 -0.00009 0.00006 -0.00036 -0.00030 -0.00034 -0.00043 -0.00037 -0.00041 -0.00031 -0.00025 -0.00029 0.00015 0.00012 0.00017 0.00011 0.00009 0.00013 0.00019 0.00017 0.00022 0.00010 0.00010 0.00012 0.00010 0.00010 0.00012 0.00010 0.00011 0.00013 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00010 -0.00008 0.00002 0.00005 0.00007 -0.00009 0.00003 -0.00012 0.00003 0.00005 -0.00011 0.00003 -0.00002 0.00006 0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00008 -0.00002 0.00003 -0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00021 -0.00013 -0.00002 0.00000 0.00003 -0.00007 0.00003 -0.00002 -0.00001 0.00006 -0.00002 -0.00020 0.00005 0.00006 0.00004 -0.00004 0.00012 -0.00004 0.00005 -0.00009 0.00000 -0.00007 0.00010 -0.00004 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00012 0.00001 -0.00009 0.00007 -0.00008 0.00001 0.00008 0.00002 0.00007 0.00002 -0.00009 0.00002 -0.00006 0.00004 -0.00001 -0.00005 0.00007 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00009 -0.00001 -0.00008 0.00015 0.00019 0.00025 -0.00041 -0.00042 -0.00041 -0.00093 -0.00097 -0.00110 -0.00031 -0.00035 -0.00048 0.00049 0.00040 -0.00002 -0.00011 -0.00042 -0.00058 0.00010 -0.00006 -0.00005 0.00013 -0.00003 0.00011 -0.00008 0.00003 -0.00013 0.00008 0.00007 0.00001 0.00011 -0.00011 -0.00009 -0.00003 -0.00002 0.00005 -0.00015 -0.00025 -0.00029 -0.00007 -0.00017 -0.00021 0.00009 -0.00001 -0.00006 0.00023 0.00028 0.00033 0.00037 0.00043 0.00047 0.00034 0.00039 0.00043 -0.00024 -0.00026 -0.00019 -0.00034 -0.00036 -0.00029 -0.00035 -0.00036 -0.00030 0.00043 0.00039 0.00031 0.00044 0.00041 0.00033 0.00031 0.00028 0.00020 0.00009 -0.00002 0.00000 -0.00012 -0.00006 -0.00012 0.00009 0.00002 0.00007 0.00003 -0.00015 0.00003 -0.00002 0.00011 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00007 -0.00001 -0.00004 -0.00003 0.00002 0.00014 -0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00028 -0.00018 -0.00004 -0.00003 0.00003 -0.00008 0.00005 -0.00003 -0.00001 0.00003 -0.00006 -0.00023 0.00002 0.00014 0.00007 -0.00013 0.00014 -0.00006 0.00004 -0.00003 0.00004 -0.00008 0.00012 -0.00002 0.00002 -0.00006 0.00002 -0.00004 0.00001 0.00012 0.00004 -0.00010 -0.00002 -0.00009 0.00005 -0.00008 0.00006 0.00005 0.00000 0.00008 0.00002 -0.00010 0.00004 -0.00011 0.00006 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00042 0.00043 0.00036 -0.00018 -0.00014 -0.00010 -0.00051 -0.00046 -0.00048 -0.00172 -0.00168 -0.00190 -0.00111 -0.00106 -0.00129 0.00049 0.00053 -0.00001 0.00003 -0.00056 -0.00047 -0.00004 0.00005 0.00003 -0.00007 -0.00001 0.00010 0.00003 -0.00002 0.00010 0.00006 0.00012 -0.00009 -0.00004 0.00000 -0.00015 0.00007 -0.00011 0.00011 -0.00051 -0.00055 -0.00064 -0.00050 -0.00053 -0.00062 -0.00022 -0.00026 -0.00035 0.00038 0.00041 0.00050 0.00048 0.00051 0.00060 0.00053 0.00056 0.00065 -0.00014 -0.00016 -0.00007 -0.00024 -0.00025 -0.00017 -0.00024 -0.00025 -0.00017 0.00042 0.00037 0.00029 0.00040 0.00035 0.00028 0.00028 0.00023 0.00015 -0.00001 -0.00010 0.00002 -0.00007 0.00001 -0.00021 0.00012 -0.00010 3.71361 2.75364 2.87141 2.76694 1.87450 2.83655 2.64797 2.66154 2.54328 2.65435 2.58821 2.55486 2.60001 2.55492 2.57971 1.92398 1.92414 2.90937 2.08494 2.92822 2.07942 2.08723 2.91598 2.08194 2.09034 2.89295 2.08995 2.09995 2.08564 2.68944 2.05205 2.69549 1.90141 1.88049 2.23750 2.18684 1.85182 1.81373 1.94535 2.05701 2.08161 2.08908 2.11246 1.89885 1.84785 1.87512 1.96089 1.88617 1.99116 1.78657 1.96450 1.88466 1.99274 1.92882 1.90203 1.80692 1.95487 1.92894 1.95137 1.93267 1.88903 1.84053 1.87669 1.83532 2.02303 1.96105 1.91402 1.94741 1.94585 1.83732 1.90948 1.92202 1.90026 2.25564 1.83704 2.19050 1.97948 2.11555 2.18814 1.94253 2.30307 2.03758 2.07541 2.07129 2.13648 2.00900 2.00955 2.26463 -1.74982 0.36129 2.49544 0.04009 2.20860 -2.03571 -0.91586 1.22499 -3.00046 2.83206 0.79187 -1.42028 -0.45469 -2.49488 1.57616 -0.10888 3.03375 -3.12728 0.01535 -3.04161 0.10482 -0.01862 3.12782 0.01304 -3.13364 -0.00258 3.13385 -3.13923 0.00114 3.13994 0.00125 -3.14002 -0.00076 -3.14012 -0.00143 0.00372 -3.13544 3.13782 -0.00134 -0.61377 -2.76101 1.42191 1.45666 -0.69057 -2.79084 -2.67200 1.46395 -0.63631 0.62436 2.72956 -1.44578 2.75243 -1.42556 0.68228 -1.37930 0.72589 2.83374 -0.41850 -2.49187 1.57150 -2.52607 1.68375 -0.53606 1.64906 -0.42431 -2.64412 1.07297 -1.08856 3.10669 3.12639 0.96486 -1.12308 -0.91373 -3.07527 1.11998 -0.00835 3.13754 3.13423 -0.00306 -3.13348 0.00569 0.00273 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.005212 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.433866e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 18 9 12 13 28 9 14 15 15 16 14 18 17 18 17 29 30 10 19 11 20 21 12 22 23 13 24 25 26 16 27 17 1.9651 1.4571 1.5196 1.4642 0.9919 1.501 1.4012 1.4084 1.3458 1.4046 1.3696 1.352 1.3758 1.352 1.3651 1.0181 1.0182 1.5396 1.1033 1.5496 1.1004 1.1045 1.543 1.1017 1.1061 1.5309 1.106 1.1113 1.1037 1.4232 1.0859 1.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 9 9 14 15 14 17 17 17 29 2 2 2 4 4 10 9 9 9 11 11 20 10 10 10 12 12 22 2 2 2 11 11 13 3 3 3 12 12 25 4 4 6 4 4 5 5 5 14 7 7 8 1 1 6 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 28 14 15 15 16 18 18 29 30 30 4 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 11 13 24 13 24 24 12 25 26 25 26 26 6 16 16 5 27 27 14 17 17 8 16 16 6 7 7 108.9451 107.7439 128.1834 125.3068 106.1036 103.9207 111.4589 117.8623 119.2649 119.6975 121.0361 108.7943 105.8779 107.4498 112.3492 108.0612 114.0811 102.3705 112.5495 107.9868 114.1737 110.5154 108.9764 103.5337 111.9994 110.5212 111.8043 110.7368 108.2322 105.4568 107.5258 105.1493 115.909 112.3658 109.6665 111.5839 111.4859 105.2754 109.4017 110.1206 108.8767 129.2341 105.2533 125.5126 113.4136 121.2183 125.3675 111.2988 131.9608 116.7398 118.912 118.6763 122.4116 115.1092 115.1408 129.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 28 28 28 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 18 18 17 17 29 29 30 30 2 2 2 4 4 4 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 2 2 2 11 11 11 24 24 24 4 4 6 6 5 5 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 4 10 19 11 13 24 12 25 26 2 10 19 2 10 19 6 16 6 16 5 27 5 27 4 27 14 17 4 16 1 7 8 16 1 6 7 16 7 16 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 2 13 24 2 13 24 2 13 24 3 25 26 3 25 26 3 25 26 5 17 5 17 7 8 7 -100.2817 20.6756 142.9576 2.3068 126.5516 -116.632 -52.4455 70.2135 -171.8865 162.3639 45.4671 -81.267 -25.9884 -142.8851 90.3807 -6.2667 173.7905 -179.1793 0.8779 -174.2393 6.0331 -1.0646 179.2078 0.7455 -179.5402 -0.1471 179.5508 -179.866 0.0662 179.8998 0.0684 -179.9166 -0.0384 -179.9134 -0.082 0.2221 -179.6513 179.7902 -0.0832 -35.1374 -158.1629 81.5058 83.4891 -39.5364 -159.8677 -153.0813 83.8932 -36.4381 35.7518 156.3687 -82.8657 157.675 -81.7081 39.0575 -79.0584 41.5585 162.324 -23.9703 -142.7648 90.0447 -144.7194 96.4861 -30.7044 94.498 -24.2965 -151.487 61.4529 -62.391 177.9833 179.106 55.2621 -64.3636 -52.3691 -176.213 64.1613 -0.4776 179.7739 179.5768 -0.1717 -179.5356 0.338 0.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.0432999999998 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991186 0.000000 9.763215 2.813159 0.000000 5.201349 2.368945 5.012608 0.000000 5.915776 4.106480 6.163848 2.228637 0.000000 2.776690 4.327616 7.117354 2.429072 3.567652 0.000000 2.778930 6.269602 8.914354 4.019874 3.698705 2.440474 0.000000 5.163762 6.837948 9.101032 4.613574 3.041078 4.237134 2.392790 0.000000 5.721046 1.439006 4.222435 1.463681 3.634313 3.063835 5.164614 6.046808 0.000000 6.242186 2.393411 4.688870 2.503563 4.450203 3.790986 5.887939 6.807863 1.525116 0.000000 7.698967 2.354072 3.750345 3.307968 4.908876 5.130069 7.075097 7.627187 2.381662 1.511338 0.000000 8.020235 1.436467 2.377422 3.430797 5.093160 5.390246 7.406532 7.938603 2.327228 2.352008 1.517448 0.000000 9.314919 2.417365 1.412157 4.389937 5.564887 6.603579 8.400637 8.569304 3.606140 3.719694 2.538180 1.516007 0.000000 3.985446 3.625535 6.317204 1.365552 2.269143 1.341515 2.676978 3.668736 2.530617 3.416469 4.497865 4.731032 5.751350 0.000000 6.179907 2.844046 4.944633 1.369326 1.316736 3.509878 4.436929 4.278515 2.524828 3.370283 3.685429 3.777889 4.293932 2.200390 0.000000 4.567853 4.459494 6.894986 2.185108 1.372258 2.443231 2.367296 2.430966 3.617115 4.458066 5.303828 5.558469 6.324188 1.385740 2.131601 0.000000 4.053328 5.781968 8.252114 3.488964 2.528396 2.831531 1.354879 1.405622 4.851230 5.632214 6.600786 6.907503 7.712485 2.366087 3.507378 1.391103 0.000000 1.911191 5.603202 8.358720 3.537977 4.006091 1.350787 1.355008 3.614151 4.382073 5.062631 6.391429 6.702044 7.858840 2.211646 4.351492 2.657127 2.316722 0.000000 5.143973 2.060397 4.749018 2.065449 4.251429 2.735744 5.048401 6.290893 1.095838 2.175850 3.243317 3.016397 4.365956 2.658210 3.317861 3.934828 4.992497 4.068286 0.000000 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21495 0.78384 1.26725 1.06918 1.33697 0.42001 0.26685 0.53852 0.02903 0.02111 0.01669 1.13229 0.85940 0.93826 0.91313 0.96002 1.28301 1.20562 0.15615 0.44105 0.39115 1.13225 0.85957 0.94232 0.88764 1.14471 1.35258 0.97940 0.37627 0.53110 0.21477 1.15915 0.83093 0.83546 0.67328 0.99354 1.00366 1.12912 0.05848 0.05105 0.40569 1.15970 0.83035 0.88155 0.74300 0.91823 1.13938 0.89189 -0.08374 0.27385 0.28974 1.15966 0.83037 0.88135 0.72813 0.95991 1.08587 0.91613 -0.09255 0.18541 0.28471 1.15962 0.83045 0.87800 0.71704 1.15247 0.90351 0.91388 0.27341 -0.16136 0.29042 1.15907 0.83136 0.81921 0.74814 0.98979 0.96702 1.18893 0.19600 0.19555 0.52823 1.17441 0.81406 0.75410 0.54003 0.76549 0.86088 0.92582 -0.02566 0.11260 0.12155 1.17421 0.81418 0.72819 0.61169 0.89752 0.92707 0.87920 0.13213 0.15892 0.15765 1.17420 0.81422 0.72620 0.61525 0.88323 0.92565 0.89651 0.14022 0.21238 0.11438 1.17438 0.81402 0.74998 0.51008 0.80336 0.94070 0.83992 -0.03050 0.13901 0.09275 1.17432 0.81417 0.74749 0.59010 0.93645 0.92607 0.76703 0.19496 0.14575 0.06690 1.17417 0.81398 0.77100 0.21206 0.85299 0.93926 0.85671 -0.04477 0.08304 0.20107 1.17432 0.81411 0.77901 0.42585 0.96806 0.81612 0.82114 0.13583 0.11772 0.19903 1.17409 0.81394 0.75664 0.31823 0.92820 0.88349 0.88778 -0.05249 0.17111 0.23706 1.17439 0.81405 0.77797 0.24924 0.92520 0.85443 0.77939 0.17433 -0.07864 0.16659 1.17438 0.81430 0.76087 0.59282 0.86929 0.85014 0.82055 0.20330 0.06699 0.23498 0.51878 0.20306 0.51347 0.22261 0.51558 0.23963 0.51548 0.22418 0.51697 0.25641 0.52021 0.23447 0.52036 0.29074 0.51858 0.25561 0.51368 0.20860 0.49288 0.14913 0.49093 0.17728 0.48919 0.16649 -2.1393 1.5919 3.1592 4.1342 -124.8948 -111.6532 -114.3786 18.5799 -10.0753 -1.4119 -7.9192 5.3223 2.5969 18.5799 -10.0753 -1.4119 -4.3985 89.4770 5.6935 -14.7191 68.6751 75.3621 -31.9182 22.9733 5.9554 3.0734 -7112.6400 -1591.1820 -406.6470 693.0060 -258.3333 397.3997 -23.3329 75.9882 -50.0190 -1176.5524 -1214.2169 -354.8050 21.0595 27.1993 93.5303 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 0 302.0432999999998 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.270318 0.000000 9.620432 2.907610 0.000000 5.319185 2.405304 4.680409 0.000000 6.040565 4.176490 5.513533 2.302480 0.000000 2.818574 4.540174 6.921544 2.503379 3.649738 0.000000 2.819067 6.470334 8.461834 4.105774 3.771558 2.448156 0.000000 5.168995 6.987456 8.434798 4.690536 3.099148 4.229250 2.360644 0.000000 5.893176 1.457147 4.269352 1.500977 3.733113 3.199918 5.297987 6.158569 0.000000 5.456280 2.391911 4.811552 2.526024 4.770188 3.152957 5.493611 6.772977 1.539612 0.000000 6.380019 2.437146 3.884191 3.115542 5.022556 4.107532 6.167680 7.174145 2.407030 1.549573 0.000000 7.589937 1.519566 2.477235 3.276963 4.994139 5.038349 7.002808 7.629910 2.422831 2.429213 1.542994 0.000000 8.420305 2.460460 1.464183 3.880042 4.952959 5.838632 7.431376 7.649851 3.528109 3.754676 2.605538 1.530916 0.000000 4.067782 3.749466 5.951290 1.401237 2.334666 1.369593 2.727714 3.701979 2.610889 3.123934 3.848995 4.423881 5.003489 0.000000 6.304787 2.850733 4.406629 1.408430 1.345847 3.590673 4.513888 4.348665 2.584613 3.790967 4.029988 3.789989 3.894354 2.245431 0.000000 4.657474 4.577462 6.341684 2.244613 1.404608 2.483106 2.410601 2.446554 3.715824 4.435755 4.914042 5.293089 5.523556 1.423203 2.166518 0.000000 4.120684 5.955178 7.694953 3.580091 2.585873 2.864986 1.375841 1.365137 4.984749 5.495043 6.013565 6.584938 6.805335 2.426297 3.577189 1.426397 0.000000 1.965118 5.817280 8.055344 3.613530 4.076826 1.351986 1.352014 3.581900 4.515328 4.468877 5.307507 6.288131 6.950555 2.249102 4.424113 2.692760 2.336571 0.000000 6.064584 2.074790 4.964165 2.120630 4.169745 3.512872 5.597639 6.503886 1.103307 2.230225 3.378615 3.285264 4.445120 3.050024 3.081763 4.129492 5.337487 4.788048 0.000000 4.394983 3.348472 5.745023 2.682656 4.773951 2.346599 4.723238 6.288094 2.209223 1.100400 2.237989 3.408835 4.584133 2.741846 4.053080 4.124378 4.955952 3.584043 2.765194 0.000000 5.999709 2.797921 5.221694 3.432024 5.727232 3.943362 6.367392 7.753359 2.154194 1.104502 2.195616 2.830383 4.323409 4.060338 4.675254 5.410260 6.452936 5.249617 2.418373 1.794783 0.000000 6.811453 3.345713 4.431911 4.182896 6.094379 4.850611 6.943864 8.100722 3.372487 2.212242 1.101729 2.203974 3.182957 4.802325 5.130097 5.911107 6.921541 5.997658 4.229431 2.752742 2.460011 0.000000 6.036311 2.987768 4.096336 2.998092 4.534508 3.826532 5.576143 6.464113 2.843923 2.196922 1.106145 2.193864 2.673631 3.499020 3.763333 4.376462 5.377298 4.863638 3.916400 2.483587 3.096500 1.788835 0.000000 8.353286 2.100142 2.677480 4.205852 6.012167 5.883961 7.979762 8.690111 3.092589 2.954745 2.214194 1.105953 2.169437 5.373429 4.753573 6.318027 7.616870 7.178451 3.719774 4.009821 2.946055 2.434072 3.086083 0.000000 7.902002 2.710928 2.137903 3.390534 4.074242 5.329037 6.640301 6.675208 3.488707 3.857742 2.827341 2.169990 1.111256 4.379048 3.197039 4.688151 5.921294 6.315666 4.474423 4.496930 4.651053 3.593948 2.491456 3.086230 0.000000 8.898446 3.432683 2.052660 4.780897 5.836593 6.485217 8.060553 8.345832 4.402578 4.308816 2.904603 2.173534 1.103672 5.777078 4.873999 6.316709 7.511144 7.552490 5.358216 5.075596 4.816242 3.132063 2.896925 2.535520 1.801827 0.000000 7.345299 2.573404 3.652073 2.179052 2.163872 4.583852 5.595611 5.262296 2.856374 4.175647 4.224056 3.574770 3.475119 3.277844 1.085906 3.225535 4.612649 5.491557 3.301736 4.675544 4.942890 5.300833 4.095435 4.433413 2.903153 4.526245 0.000000 9.420193 2.459013 0.991950 4.260519 5.066376 6.645024 8.179789 8.101698 3.851846 4.676017 4.052260 2.589772 2.003265 5.604883 3.895984 5.968668 7.367070 7.794636 4.391848 5.623338 5.063794 4.751775 4.333555 2.834058 2.454498 2.872291 3.023777 0.000000 5.172750 7.929046 9.412096 5.592825 4.114169 4.786449 2.547718 1.018128 7.030073 7.541003 7.974825 8.533376 8.578983 4.490001 5.345731 3.358748 2.063751 3.890735 7.351142 6.955443 8.504859 8.851158 7.237145 9.592897 7.600163 9.231429 6.275828 9.101688 0.000000 6.103135 6.932847 8.122958 4.787866 2.808095 4.838224 3.284530 1.018205 6.284660 7.060827 7.352872 7.616631 7.477757 4.054315 4.147139 2.653456 2.068236 4.400622 6.644348 6.719880 8.057331 8.330769 6.643441 8.680974 6.468070 8.205537 4.917299 7.764106 1.772650 0.000000 0.5712308 0.1700033 0.1386656 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= 198 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7892 LenP2D= 26189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 1.58D-03 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.549404251719 -824.565464283824 -0.016060032105 -824.763100942025 -0.197636658201 -824.756411955254 0.006688986771 -824.795925664537 -0.039513709283 -824.801098571571 -0.005172907034 -824.801430570633 -0.000331999061 -824.801478072987 -0.000047502354 -824.801480220415 -0.000002147428 -824.801480588541 -0.000000368126 -824.801480616954 -0.000000028413 -824.801480621873 -0.000000004919 -824.801480622344 -0.000000000471 -824.801480622383 -0.000000000038 -824.801480622362 0.000000000021 -824.801480622 15 8.135318210365e+02 -4.515592336597e+03 1.579399613108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227451350. IVT= 148375 IEndB= 148375 NGot= 2818572288 MDV= 2595491744 LenX= 2595491744 LenY= 2595449278 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.41684355e-01 6.26308850e-01 1.24293889e+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 35 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009088040 -0.013843263 -0.002210812 0.012740576 0.017088904 -0.015776953 -0.030553971 0.002109162 -0.025256661 -0.029403124 -0.015425046 -0.003909740 0.010617689 0.039427008 0.005637286 0.009258829 -0.017262694 -0.002361135 0.009063271 -0.007556607 -0.001027529 -0.011163494 -0.031109131 -0.003963435 0.020769673 -0.012777895 -0.010620013 0.002790937 -0.014969345 0.009726013 -0.005530545 0.004153744 0.010857606 -0.025574174 -0.002212753 0.022882387 0.008761058 -0.002166770 0.005623603 -0.004897168 -0.017900210 -0.003480334 -0.023558135 0.014267876 0.005161752 0.004403256 0.011590792 0.001674682 0.033530046 0.042111233 0.004988190 -0.001492452 0.005085417 0.000442742 0.006243375 -0.003840624 -0.002175003 0.005655843 0.000863074 0.000118244 0.001700302 -0.005539762 -0.001027640 -0.003494351 -0.002634111 0.002779792 -0.002196503 0.007267734 0.002432498 -0.008601571 -0.005405657 -0.000706839 0.008190920 0.006718316 0.012346236 -0.004884443 -0.002605381 0.001495551 -0.002995488 0.000850958 -0.001572218 0.011041491 0.001524875 -0.012196150 0.006230433 -0.001264320 -0.000379001 -0.005740317 0.003454476 0.000496881 0.042111233 0.012799920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.823394601325 -824.823448647383 -0.000054046059 -824.823446147359 0.000002500024 -824.823449930653 -0.000003783294 -824.823449963007 -0.000000032353 -824.823450000959 -0.000000037952 -824.823450003306 -0.000000002347 -824.823450003456 -0.000000000149 -824.823450003483 -0.000000000027 -824.823450003 9 8.123228381269e+02 -4.517246797721e+03 1.581135279668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227451350. IVT= 148375 IEndB= 148375 NGot= 2818572288 MDV= 2595491744 LenX= 2595491744 LenY= 2595449278 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= 21115 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 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 -18.796301 -18.764686 -14.080884 -14.040477 -14.023787 -14.019101 -14.017612 -10.020549 -10.019057 -10.015184 -9.996166 -9.982120 -9.971258 -9.956648 -9.952218 -9.925502 -9.922110 -0.986337 -0.961885 -0.932701 -0.927054 -0.882941 -0.836713 -0.816604 -0.753378 -0.742346 -0.716430 -0.702887 -0.641512 -0.623675 -0.600975 -0.578354 -0.561925 -0.547161 -0.532292 -0.508627 -0.483318 -0.478313 -0.472330 -0.466246 -0.437572 -0.433220 -0.419994 -0.414911 -0.412455 -0.385509 -0.383620 -0.379868 -0.365592 -0.356266 -0.347258 -0.343142 -0.327059 -0.305436 -0.283887 -0.279768 -0.278222 -0.259748 -0.256003 -0.250423 -0.245029 -0.242038 -0.225659 -0.218055 -0.211694 -0.076307 -0.054777 -0.045851 -0.025802 0.014439 0.043910 0.049382 0.053199 0.061084 0.061904 0.064815 0.080586 0.085622 0.087530 0.091429 0.100857 0.105662 0.111626 0.117572 0.121165 0.130196 0.136736 0.143828 0.162318 0.166141 0.176649 0.182940 0.190150 0.195275 0.202140 0.216559 0.223794 0.230613 0.233623 0.236948 0.248667 0.255806 0.271671 0.277230 0.284887 0.290460 0.297741 0.300341 0.315359 0.320126 0.325032 0.337227 0.345576 0.346271 0.354981 0.371107 0.373291 0.380598 0.384123 0.392462 0.395891 0.403747 0.412065 0.423431 0.428336 0.441828 0.453068 0.454707 0.468972 0.480229 0.482513 0.489715 0.499742 0.506866 0.524496 0.529219 0.538080 0.564312 0.569583 0.595409 0.621159 0.640401 0.653510 0.655412 0.670834 0.700452 0.719708 0.721987 0.742092 0.746508 0.767090 0.796067 0.815417 0.830160 0.845429 0.846839 0.876632 0.895843 0.926928 0.937133 0.943962 0.955976 0.990345 1.001497 1.012613 1.019276 1.050508 1.053243 1.078729 1.079289 1.095462 1.100965 1.125985 1.150699 1.168417 1.218903 1.230304 1.248720 1.265248 1.325902 1.411330 1.419881 1.461320 1.470062 1.544161 1.644004 1.761758 7.632043 22.337882 22.420064 22.424396 22.478721 22.496528 22.557732 22.576802 22.600772 22.645875 22.694337 31.443879 31.480542 31.512617 31.531656 31.553149 41.478012 41.526656 29.117526 29.118877 22.044187 22.045700 22.045382 22.047178 22.045513 15.960717 15.958342 15.956455 15.953253 15.955196 15.959052 15.958813 15.950948 15.956957 15.955781 2.065668 2.032425 2.447397 1.980097 1.954786 2.093811 2.139199 0.986923 1.588253 1.680260 1.585333 1.701971 1.730347 1.679326 1.659152 1.564970 1.541688 1.457160 1.446468 1.475866 1.646712 1.406108 1.517694 1.232988 1.544603 1.447502 1.556092 1.251633 1.445720 1.300188 1.343608 1.375523 1.450262 1.302852 1.351701 1.211642 2.141954 2.103700 1.501730 1.718330 1.595862 1.500259 1.768751 1.698953 1.246883 2.216193 1.862529 1.580471 1.799106 1.896104 1.641970 1.928892 1.963274 1.149983 0.687152 0.896924 1.523728 1.087589 0.928152 1.607465 1.727470 1.714418 1.391397 1.364681 1.327210 1.477434 1.689181 1.428740 1.630525 1.754032 1.777476 1.479025 1.554045 1.827893 1.526018 2.023567 1.639764 1.554075 1.512552 1.900324 1.582596 1.413906 1.583476 1.588953 1.434489 1.513722 1.512486 1.598176 1.464649 1.606491 1.540609 1.907791 2.024567 2.020574 1.581995 2.032583 2.134297 1.684958 1.907696 1.766698 2.104403 2.250311 2.214537 2.059966 1.733020 2.409140 2.156424 2.301310 1.999069 2.191728 2.059935 1.616072 1.606479 1.698819 1.829618 1.901170 1.988074 2.871935 2.172884 1.986160 2.956279 2.664692 2.250381 2.300374 2.496559 2.395764 2.033632 2.234158 2.109714 2.182358 2.669922 2.245300 2.598190 2.749846 2.595480 2.704363 2.659478 2.587078 2.687296 2.790135 2.899021 2.915772 2.931418 2.760897 2.767870 2.919307 2.790662 2.831717 2.910347 2.784537 2.952987 2.828422 2.868778 2.750284 2.778784 2.643712 2.703929 2.843045 2.816703 3.027450 2.867424 2.784002 3.633462 3.507342 3.892579 4.080834 3.587084 4.167716 4.702140 5.208054 3.388583 57.394889 57.411561 57.402023 57.395564 57.406925 57.402324 57.403978 57.385449 57.374145 57.393602 80.069834 80.071335 80.070212 80.069927 80.069007 105.851725 105.843819 8.123228381269D+02 PT7039.700S Mon Sep 4 20:48:41 2017 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 Br O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.035608 -0.280084 -0.420617 -0.140355 -0.043957 0.061012 0.042550 -0.623285 -0.043261 -0.480765 -0.502247 -0.033691 -0.363238 0.140493 -0.251198 -0.118059 0.163053 -0.387625 0.278160 0.263922 0.244790 0.260341 0.226613 0.245320 0.188894 0.225809 0.277719 0.357995 0.331787 0.344317 0.00000 -14.01910 -14.01761 -10.02055 -10.01906 -10.01518 -9.99617 -9.98212 -9.97126 -9.95665 -9.95222 -9.92550 -9.92211 -0.98634 -0.96188 -0.93270 -0.92705 -0.88294 -0.83671 -0.81660 -0.75338 -0.74235 -0.71643 -0.70289 -0.64151 -0.62368 -0.60098 -0.57835 -0.56192 -0.54716 -0.53229 -0.50863 -0.48332 -0.47831 -0.47233 -0.46625 -0.43757 -0.43322 -0.41999 -0.41491 -0.41245 -0.38551 -0.38362 -0.37987 -0.36559 -0.35627 -0.34726 -0.34314 -0.32706 -0.30544 -0.28389 -0.27977 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0.80046 0.16074 -0.05588 0.15390 1.17442 0.81433 0.75979 0.59438 0.85891 0.84235 0.81670 0.21441 0.11432 0.18542 0.51632 0.20396 0.50379 0.18679 0.51201 0.25178 0.51184 0.23733 0.51169 0.25758 0.51533 0.23796 0.51287 0.28736 0.51386 0.26222 0.50925 0.20686 0.48488 0.16580 0.48542 0.17373 0.48532 0.16465 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 Br O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.016851 -0.297649 -0.433597 -0.215735 -0.077950 0.033926 0.022537 -0.609206 -0.045095 -0.488040 -0.484953 -0.050039 -0.333241 0.169682 -0.204008 -0.111376 0.181511 -0.375039 0.279720 0.309424 0.236212 0.250834 0.230730 0.246710 0.199769 0.223920 0.283895 0.349322 0.340857 0.350030 0.00000 -3.79883135e-01 2.74081224e-01 -1.25462827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9656 0.6966 -0.3189 1.2326 -126.1931 -111.6839 -113.5684 24.0467 -8.2626 2.3385 -9.0447 5.4646 3.5801 24.0467 -8.2626 2.3385 57.7687 62.2861 -103.8909 20.5520 28.4255 -27.4838 -40.3287 17.7208 -32.2876 13.1434 -6103.6375 -1627.1849 -769.9076 718.0974 -488.8440 377.3074 297.2934 -374.2207 296.8987 -1092.5857 -1014.2827 -403.4543 86.3367 -102.9448 36.8115 0 -824.82345 8.243E-9 1.749E-5 -6.7244772,4.0627876,2.6616896,17.8781533,-6.143028,1.7386182 C01 [X(C10H12Br1N5O2)] -0.3798831 0.2740812 -0.1254628 @ 0.000001187 -0.000008908 -0.000015213 -0.000013523 0.000007141 0.000025931 -0.000010197 -0.000008898 -0.000009328 0.000032057 0.000007007 -0.000015638 -0.000010889 0.000016560 0.000011821 0.000012505 -0.000022076 0.000003349 0.000022840 -0.000024483 0.000006594 0.000008236 -0.000014605 0.000004775 -0.000018189 0.000000996 0.000030132 0.000036460 0.000028397 0.000000365 -0.000011455 -0.000039005 -0.000002527 -0.000014643 0.000027271 -0.000055131 0.000034156 -0.000018220 0.000018441 -0.000036975 0.000039245 -0.000019591 0.000007182 0.000007947 0.000012952 0.000027430 -0.000026470 0.000013519 -0.000033245 0.000029987 0.000008264 -0.000007364 0.000013725 -0.000011685 -0.000027378 0.000007146 -0.000013701 -0.000012833 -0.000019751 -0.000020506 -0.000004427 -0.000008053 -0.000018192 0.000007740 0.000005715 -0.000002710 0.000010358 0.000006291 0.000000974 0.000006630 -0.000008117 0.000005597 -0.000002881 -0.000008108 0.000001586 -0.000000956 0.000001222 0.000002233 0.000004991 -0.000006187 0.000003980 -0.000003564 0.000010744 0.000017912 -0.000001007 0.000001094 0.000005977 -0.000002247 0.000002392 0.000009821 302.0432999999998 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000163947 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12BrN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.0432999999998 0 1 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16126.inp" -scrdir="/scratch/" chk=000163947-Freq.chk nprocshared=12 mem=21GB #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 000163947 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 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 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 (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| 0.000447 0.000082 0.110123 0.030913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.169956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.9652687730 205 475 205 65 65 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 30 30 30 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 0 302.0432999999998 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.270318 0.000000 9.620432 2.907610 0.000000 5.319184 2.405304 4.680410 0.000000 6.040565 4.176490 5.513534 2.302480 0.000000 2.818574 4.540174 6.921544 2.503378 3.649737 0.000000 2.819066 6.470335 8.461834 4.105774 3.771558 2.448156 0.000000 5.168995 6.987456 8.434798 4.690536 3.099147 4.229250 2.360644 0.000000 5.893176 1.457147 4.269352 1.500978 3.733113 3.199918 5.297987 6.158569 0.000000 5.456280 2.391911 4.811552 2.526024 4.770187 3.152957 5.493611 6.772976 1.539612 0.000000 6.380019 2.437145 3.884192 3.115541 5.022556 4.107531 6.167680 7.174145 2.407029 1.549573 0.000000 7.589937 1.519566 2.477236 3.276964 4.994140 5.038349 7.002809 7.629910 2.422831 2.429213 1.542995 0.000000 8.420305 2.460460 1.464183 3.880042 4.952959 5.838632 7.431377 7.649851 3.528109 3.754676 2.605539 1.530916 0.000000 4.067782 3.749466 5.951290 1.401236 2.334665 1.369593 2.727715 3.701978 2.610889 3.123934 3.848994 4.423881 5.003489 0.000000 6.304787 2.850733 4.406629 1.408429 1.345847 3.590672 4.513888 4.348665 2.584613 3.790967 4.029987 3.789989 3.894353 2.245431 0.000000 4.657474 4.577462 6.341684 2.244613 1.404607 2.483106 2.410601 2.446554 3.715824 4.435755 4.914042 5.293089 5.523556 1.423203 2.166518 0.000000 4.120684 5.955178 7.694953 3.580091 2.585872 2.864987 1.375842 1.365137 4.984749 5.495043 6.013565 6.584939 6.805335 2.426297 3.577189 1.426397 0.000000 1.965118 5.817280 8.055344 3.613530 4.076825 1.351985 1.352014 3.581900 4.515328 4.468876 5.307506 6.288131 6.950555 2.249102 4.424112 2.692759 2.336571 0.000000 6.064584 2.074790 4.964165 2.120631 4.169745 3.512872 5.597640 6.503886 1.103307 2.230224 3.378615 3.285265 4.445120 3.050025 3.081764 4.129492 5.337487 4.788048 0.000000 4.394984 3.348471 5.745023 2.682656 4.773950 2.346600 4.723238 6.288094 2.209223 1.100399 2.237988 3.408835 4.584133 2.741847 4.053080 4.124378 4.955953 3.584043 2.765194 0.000000 5.999710 2.797921 5.221694 3.432024 5.727232 3.943363 6.367393 7.753359 2.154194 1.104502 2.195616 2.830383 4.323409 4.060339 4.675254 5.410260 6.452936 5.249617 2.418373 1.794783 0.000000 6.811453 3.345712 4.431910 4.182895 6.094379 4.850611 6.943863 8.100721 3.372486 2.212242 1.101729 2.203973 3.182957 4.802324 5.130096 5.911106 6.921540 5.997657 4.229431 2.752741 2.460011 0.000000 6.036312 2.987768 4.096336 2.998092 4.534508 3.826532 5.576144 6.464113 2.843924 2.196923 1.106145 2.193865 2.673631 3.499021 3.763333 4.376462 5.377299 4.863638 3.916401 2.483588 3.096500 1.788835 0.000000 8.353287 2.100142 2.677479 4.205852 6.012167 5.883961 7.979762 8.690111 3.092589 2.954745 2.214194 1.105953 2.169438 5.373429 4.753573 6.318027 7.616870 7.178451 3.719774 4.009821 2.946055 2.434072 3.086083 0.000000 7.902002 2.710927 2.137904 3.390534 4.074243 5.329036 6.640300 6.675208 3.488707 3.857742 2.827341 2.169990 1.111256 4.379047 3.197038 4.688151 5.921294 6.315665 4.474423 4.496930 4.651053 3.593947 2.491455 3.086229 0.000000 8.898446 3.432684 2.052660 4.780898 5.836593 6.485217 8.060553 8.345832 4.402579 4.308816 2.904603 2.173534 1.103672 5.777078 4.874000 6.316709 7.511144 7.552489 5.358216 5.075596 4.816242 3.132063 2.896925 2.535520 1.801827 0.000000 7.345299 2.573404 3.652072 2.179052 2.163872 4.583852 5.595611 5.262296 2.856374 4.175647 4.224056 3.574770 3.475118 3.277844 1.085907 3.225535 4.612649 5.491557 3.301736 4.675544 4.942890 5.300832 4.095436 4.433413 2.903153 4.526245 0.000000 9.420193 2.459013 0.991950 4.260519 5.066376 6.645024 8.179788 8.101697 3.851846 4.676016 4.052260 2.589772 2.003265 5.604883 3.895983 5.968667 7.367069 7.794635 4.391848 5.623337 5.063793 4.751774 4.333555 2.834058 2.454498 2.872292 3.023776 0.000000 5.172749 7.929045 9.412096 5.592825 4.114168 4.786448 2.547718 1.018128 7.030072 7.541003 7.974825 8.533376 8.578982 4.490001 5.345731 3.358748 2.063751 3.890734 7.351142 6.955443 8.504859 8.851157 7.237145 9.592896 7.600163 9.231429 6.275828 9.101688 0.000000 6.103135 6.932848 8.122958 4.787866 2.808095 4.838224 3.284530 1.018204 6.284660 7.060827 7.352872 7.616632 7.477757 4.054315 4.147139 2.653456 2.068235 4.400622 6.644348 6.719880 8.057332 8.330768 6.643442 8.680974 6.468070 8.205537 4.917299 7.764106 1.772649 0.000000 C10H12BrN5O2 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 0 302.0432999999998 AuxInfo=1/0/N:11,10,13,15,12,9,16,17,14,18,1,8,5,7,6,4,3,2/CRV:4.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:30BrOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s4;s9;s10;s2s11;s3s12;s4s6;s4s5;s5s14;s7s8s16;s1s6s7;s9;s10;s10;s11;s11;s12;s13;s13;s15;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5712309 0.1700033 0.1386656 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= 8646 NPrTT= 44059 LenC2= 7892 LenP2D= 26189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 1.58D-03 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.589123484740 -824.584619762380 0.004503722361 -824.779952483023 -0.195332720643 -824.780765053115 -0.000812570092 -824.819890707644 -0.039125654529 -824.823262559899 -0.003371852255 -824.823477934670 -0.000215374771 -824.823523233024 -0.000045298354 -824.823525402980 -0.000002169955 -824.823525820525 -0.000000417545 -824.823525856168 -0.000000035643 -824.823525859644 -0.000000003477 -824.823525860391 -0.000000000747 -824.823525860414 -0.000000000023 -824.823525860392 0.000000000022 -824.823525860 15 8.123225596139e+02 -4.517246443771e+03 1.581135089524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227451686. IVT= 148711 IEndB= 148711 NGot= 2818572288 MDV= 2595491408 LenX= 2595491408 LenY= 2595448942 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312133. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 9.78D-15 1.08D-09 XBig12= 3.86D+02 1.25D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.78D-15 1.08D-09 XBig12= 1.45D+02 2.22D+00. 90 vectors produced by pass 2 Test12= 9.78D-15 1.08D-09 XBig12= 6.76D-01 2.15D-01. 90 vectors produced by pass 3 Test12= 9.78D-15 1.08D-09 XBig12= 9.59D-04 4.63D-03. 71 vectors produced by pass 4 Test12= 9.78D-15 1.08D-09 XBig12= 1.82D-07 4.15D-05. 13 vectors produced by pass 5 Test12= 9.78D-15 1.08D-09 XBig12= 1.85D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 9.78D-15 1.08D-09 XBig12= 3.23D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.831 -9.879 180.726 12.888 5.880 94.771 377.200 -17.527 356.710 43.886 22.878 160.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1771.200S Mon Sep 4 20:52:09 2017 -18.79632 -18.76469 -14.08089 -14.04048 -14.02378 -14.01910 -14.01761 -10.02056 -10.01905 -10.01518 -9.99618 -9.98212 -9.97127 -9.95666 -9.95222 -9.92551 -9.92213 -0.98635 -0.96189 -0.93270 -0.92705 -0.88294 -0.83671 -0.81660 -0.75337 -0.74235 -0.71644 -0.70288 -0.64152 -0.62368 -0.60097 -0.57835 -0.56193 -0.54716 -0.53229 -0.50863 -0.48332 -0.47831 -0.47234 -0.46625 -0.43758 -0.43322 -0.42000 -0.41491 -0.41246 -0.38551 -0.38362 -0.37987 -0.36559 -0.35627 -0.34726 -0.34314 -0.32706 -0.30544 -0.28389 -0.27976 -0.27822 -0.25975 -0.25600 -0.25043 -0.24503 -0.24203 -0.22566 -0.21805 -0.21169 -0.07630 -0.05477 -0.04585 -0.02581 0.01443 0.04392 0.04941 0.05319 0.06110 0.06190 0.06487 0.08059 0.08560 0.08752 0.09143 0.10086 0.10565 0.11162 0.11756 0.12116 0.13018 0.13673 0.14382 0.16231 0.16615 0.17663 0.18293 0.19014 0.19526 0.20213 0.21655 0.22379 0.23060 0.23354 0.23692 0.24860 0.25577 0.27165 0.27725 0.28489 0.29042 0.29772 0.30034 0.31530 0.32011 0.32503 0.33718 0.34557 0.34625 0.35496 0.37110 0.37326 0.38059 0.38409 0.39247 0.39581 0.40377 0.41207 0.42341 0.42834 0.44182 0.45305 0.45471 0.46898 0.48020 0.48251 0.48968 0.49975 0.50688 0.52445 0.52924 0.53808 0.56431 0.56957 0.59541 0.62114 0.64039 0.65350 0.65540 0.67085 0.70042 0.71969 0.72198 0.74211 0.74650 0.76707 0.79607 0.81541 0.83014 0.84540 0.84682 0.87663 0.89581 0.92692 0.93711 0.94395 0.95596 0.99032 1.00149 1.01259 1.01924 1.05049 1.05324 1.07871 1.07923 1.09545 1.10095 1.12598 1.15068 1.16837 1.21887 1.23029 1.24873 1.26524 1.32592 1.41128 1.41986 1.46133 1.47006 1.54412 1.64400 1.76176 7.63210 22.33788 22.42006 22.42440 22.47872 22.49652 22.55772 22.57679 22.60076 22.64586 22.69433 31.44388 31.48054 31.51262 31.53166 31.55315 41.47801 41.52664 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 Br O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.016878 -0.297579 -0.433586 -0.215689 -0.077927 0.034049 0.022541 -0.609182 -0.045082 -0.488337 -0.484554 -0.050483 -0.333116 0.169509 -0.203925 -0.111424 0.181499 -0.375099 0.279746 0.309469 0.236315 0.250805 0.230659 0.246850 0.199716 0.223898 0.283828 0.349326 0.340860 0.350037 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 Br O O N N N N N C C C C C C C C C C 0.016878 -0.297579 -0.084260 -0.215689 -0.077927 0.034049 0.022541 0.081716 0.234664 0.057447 -0.003090 0.196367 0.090498 0.169509 0.079903 -0.111424 0.181499 -0.375099 0.00000 -4.48635321e-01 1.81518006e-01 3.07213669e-02 2.19830770e+02 -9.87925159e+00 1.80726230e+02 1.28884214e+01 5.87986937e+00 9.47712292e+01 -6.2592 -0.0003 -0.0003 0.0003 5.6762 6.3365 21.6419 36.0770 63.8367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6240 35.8936 63.7217 84.8628 101.1568 113.0117 141.0669 196.7287 207.5617 225.2410 245.0878 256.8357 284.2671 301.3647 339.7285 389.7023 397.7284 427.6583 444.4394 515.9186 535.8210 549.4442 578.3899 586.7662 611.8784 630.0032 657.1680 660.7087 683.7851 734.3117 744.9117 780.4401 792.5147 845.4429 865.7458 869.2319 913.6096 929.4335 958.0514 965.8059 979.7278 999.9846 1030.9034 1039.5935 1083.9860 1104.8144 1143.2032 1161.2041 1169.4738 1189.0479 1193.5947 1219.8542 1250.3030 1264.0094 1287.0044 1296.3235 1300.9532 1318.9545 1325.8513 1332.1932 1342.4740 1343.7891 1381.4239 1383.9240 1418.0022 1452.1633 1457.2789 1471.4147 1479.8295 1530.8937 1577.9626 1633.3337 2957.6743 3010.4785 3026.5191 3027.0102 3053.0795 3071.5198 3092.6005 3107.9385 3259.6999 3537.1451 3549.8296 3691.0741 5.9127 6.8873 4.3993 7.0806 6.9780 4.2370 3.9150 4.8305 5.3846 3.6320 7.3245 4.1108 5.0643 6.9053 6.7067 2.9721 3.0720 1.5784 2.0561 8.9004 1.2469 1.0724 3.0801 4.0399 3.3136 5.1461 8.9735 10.6334 5.7882 7.9069 4.1558 5.1338 7.9783 1.4352 7.0650 1.8096 2.2914 2.2850 1.9661 5.1100 3.5480 3.0853 3.8766 2.5305 2.0868 1.9883 3.2525 1.6058 1.5298 1.4982 1.6967 2.2171 2.3235 1.4176 1.6057 4.3723 1.5331 1.2750 1.3659 1.4309 7.4311 1.3161 7.1185 1.3506 4.8675 4.3635 1.0867 1.0907 1.1122 6.9563 1.9972 2.5243 1.0679 1.0663 1.0841 1.0639 1.0875 1.0962 1.1000 1.1043 1.0981 1.0445 1.0657 1.1057 0.0012 0.0052 0.0105 0.0300 0.0421 0.0319 0.0459 0.1101 0.1367 0.1086 0.2592 0.1598 0.2411 0.3695 0.4561 0.2659 0.2863 0.1701 0.2393 1.3958 0.2109 0.1907 0.6071 0.8195 0.7309 1.2034 2.2833 2.7349 1.5945 2.5120 1.3587 1.8423 2.9524 0.6044 3.1199 0.8056 1.1269 1.1630 1.0632 2.8084 2.0065 1.8178 2.4274 1.6113 1.4447 1.4299 2.5044 1.2757 1.2327 1.2480 1.4242 1.9438 2.1401 1.3345 1.5670 4.3290 1.5288 1.3069 1.4146 1.4962 7.8907 1.4003 8.0038 1.5241 5.7665 5.4215 1.3597 1.3913 1.4351 9.6055 2.9300 3.9677 5.5039 5.6937 5.8505 5.7438 5.9727 6.0932 6.1986 6.2846 6.8749 7.6992 7.9126 8.8757 1.2891 1.4688 2.0661 4.3431 1.2665 7.2679 3.3872 4.3102 5.3244 1.9957 4.1671 1.2703 0.1329 1.4295 1.7468 13.5866 13.0578 112.0522 11.8554 11.7931 255.5500 4.1766 9.7290 8.5269 9.4147 37.1859 2.2603 17.2272 25.3971 23.9630 25.0977 17.7000 9.8206 16.5775 46.8828 7.8069 39.7694 13.7618 8.7654 159.4401 66.7020 8.5397 90.3563 58.1245 1.0904 10.6522 62.9183 32.6559 132.7826 19.8088 10.6393 114.3829 107.5983 4.4572 115.2485 133.6916 19.8249 0.9741 3.5520 63.1983 69.0008 21.7149 47.8871 29.0319 25.9087 43.0856 3.6298 15.0752 23.5470 158.3768 58.9200 618.4840 50.1789 14.5093 29.1211 28.8856 27.8924 26.9675 39.4089 4.9368 1.5887 145.1186 7.3388 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