Gaussian 09 GINC-KIMIK2025 CBGUSER 000131393 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.0151999999999 0 1 AuxInfo=1/0/N:8,14,10,11,15,9,13,12,1,5,6,4,7,2,3/E:(14,15)/CRV:5.3,7.3,8.3,11.2,14.1,15.1/rA:28BrO1O1NNN2NCCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2s3;;s4s8;s5s8;s5;s4s6s7;s4;s1s11;s6s13;s8;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25522.inp" -scrdir="/scratch/" chk=000131393.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131393 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 79 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 14 7 7 9 12 13 10 11 22 12 15 12 9 10 16 17 18 19 20 21 14 23 24 15 25 26 27 28 1.948 1.2648 1.2647 1.459 1.3584 1.3578 1.458 1.4561 1.0198 1.3146 1.3723 1.3997 1.5284 1.5272 1.0981 1.096 1.0943 1.0975 1.0968 1.097 1.5171 1.0971 1.0974 1.3752 1.0811 1.0941 1.0939 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 11 12 2 2 3 9 9 9 10 10 16 4 4 4 8 8 18 5 5 5 8 8 20 5 5 5 14 14 23 4 4 6 4 4 15 1 1 1 11 11 26 6 6 13 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 12 13 13 11 22 22 15 3 12 12 10 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 14 23 24 23 24 24 6 7 7 15 25 25 11 26 27 26 27 27 13 28 28 126.4797 125.0685 108.4512 110.9124 109.715 109.8315 104.7556 120.42 119.788 119.7919 111.0372 109.3725 110.7305 109.5195 110.0041 106.047 112.1136 109.0243 106.4958 112.7817 109.8778 106.1918 110.343 110.0401 110.1391 109.1041 109.2744 107.8927 109.9281 109.8253 110.3615 109.6411 109.6089 107.4371 111.3009 125.0152 123.6838 104.3266 123.2532 132.4202 109.6534 106.3319 106.5411 112.2187 112.3073 109.4605 111.1658 121.291 127.5432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 9 9 13 13 9 9 12 12 11 11 11 22 22 22 10 10 10 22 22 22 15 15 12 12 2 2 3 3 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 5 5 5 23 23 23 24 24 24 4 4 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 15 15 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 8 18 19 8 18 19 6 7 6 7 15 25 15 25 8 20 21 8 20 21 14 23 24 14 23 24 4 7 13 28 4 6 4 6 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 1 26 27 1 26 27 1 26 27 6 28 6 28 -90.3242 35.2825 149.4706 89.9947 -144.3985 -30.2104 -179.7292 0.1798 -0.0044 179.9046 179.7136 -0.3394 -0.016 179.931 -179.5519 -59.1013 59.7214 58.9332 179.3838 -61.7936 -178.6711 60.6138 -57.6524 -57.2246 -177.9396 63.7941 0.0228 -179.8876 -0.0335 -179.9814 -149.9077 29.9904 30.0706 -150.0313 -179.5155 56.9612 -61.2979 -58.5375 177.9392 59.6801 57.974 -65.5493 176.1917 -179.1183 59.8713 -57.8757 59.9903 -61.0201 -178.7671 -56.1881 -177.1985 65.0544 -178.0939 -60.1617 63.6577 -57.2679 60.6643 -175.5162 60.4362 178.3684 -57.8121 0.0308 179.9746 -179.9091 0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 5945 LenP2D= 19657. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.27D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00299 0.00408 0.00480 0.00680 0.00935 0.01280 0.01433 0.02070 0.02208 0.02282 0.02336 0.02711 0.03741 0.04136 0.04450 0.04626 0.04856 0.05064 0.05299 0.05522 0.05608 0.05774 0.05794 0.08049 0.08755 0.09128 0.09539 0.10302 0.11862 0.12291 0.12443 0.12611 0.12752 0.15725 0.15987 0.16007 0.16047 0.16387 0.21638 0.21883 0.22016 0.22296 0.22411 0.22808 0.24108 0.24325 0.24942 0.25552 0.28940 0.29610 0.30199 0.30730 0.33872 0.33960 0.33981 0.33999 0.34022 0.34097 0.34297 0.34359 0.34449 0.34778 0.35928 0.36023 0.37113 0.37301 0.37806 0.39166 0.44457 0.45349 0.48159 0.48988 0.51359 0.57156 0.61556 0.74145 0.77566 RFO step: Lambda=-1.48996937D-07. 1 2 3 0.00174409 0.00000263 0.00000000 0.00000155 0.00000050 0.00000050 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 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 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 3.84411 2.42497 2.47036 2.80936 2.65321 2.62731 2.79201 2.79288 1.94366 2.55343 2.61929 2.73658 2.91514 2.91426 2.08943 2.09069 2.08041 2.08894 2.09468 2.11375 2.90147 2.08812 2.10405 2.65915 2.05476 2.07689 2.08135 2.05412 2.28026 2.16271 1.83980 2.03317 1.95110 1.96081 1.83172 2.16696 2.06874 2.04748 1.93923 1.93017 1.89470 1.90479 1.91010 1.88392 1.96016 1.89189 1.86397 1.92019 1.92777 1.89796 1.92222 1.88124 1.97225 1.91654 1.90507 1.86520 1.88359 1.89345 1.99328 1.90408 1.92062 1.86732 1.96343 2.16583 2.15390 1.86462 2.12197 2.29659 1.92506 1.85150 1.83015 1.95071 1.96866 1.93035 1.92520 2.11703 2.24095 -1.43515 0.69003 2.73225 1.67077 -2.48723 -0.44501 3.11701 -0.03236 0.00612 3.13994 -3.11769 0.02843 -0.00417 -3.14123 -3.03998 -0.94939 1.10759 0.95592 3.04652 -1.17970 2.70788 0.64702 -1.43369 -1.29257 2.92977 0.84906 -0.00537 -3.13925 0.00254 -3.13870 -3.04138 0.09161 0.10305 -3.04715 -3.13393 1.04029 -1.05516 -1.01579 -3.12476 1.06298 1.04796 -1.06101 3.12674 -3.12174 1.09238 -0.94697 1.02851 -1.04056 -3.07991 -1.02959 -3.09865 1.14518 3.13203 -1.09588 1.09217 -1.09714 0.95813 -3.13700 0.94653 3.00181 -1.09332 0.00112 -3.14086 3.13755 -0.00443 0.00005 -0.00012 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00011 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00011 0.00002 0.00004 0.00003 -0.00002 -0.00008 0.00005 0.00005 0.00001 0.00002 -0.00009 -0.00002 -0.00005 -0.00007 0.00001 -0.00010 -0.00013 0.00002 -0.00005 -0.00022 -0.00001 -0.00005 -0.00004 0.00000 0.00012 -0.00006 -0.00009 -0.00031 -0.00004 -0.00013 0.00000 -0.00005 -0.00010 0.00015 0.00000 0.00025 -0.00021 -0.00014 -0.00010 0.00020 -0.00013 0.00009 0.00000 -0.00035 0.00024 0.00017 0.00001 -0.00007 -0.00010 0.00010 0.00008 -0.00002 0.00011 -0.00017 -0.00009 -0.00011 0.00015 0.00009 0.00000 -0.00002 0.00001 0.00008 -0.00008 0.00000 -0.00008 0.00006 -0.00029 -0.00015 0.00021 0.00022 0.00001 0.00000 -0.00001 -0.00043 -0.00090 -0.00065 -0.00135 -0.00181 -0.00157 -0.00057 -0.00103 0.00022 -0.00023 0.00052 0.00063 -0.00020 -0.00009 0.00020 0.00028 0.00015 0.00072 0.00081 0.00068 0.00287 0.00303 0.00308 0.00238 0.00254 0.00259 -0.00013 0.00031 0.00000 0.00001 0.00245 0.00196 0.00239 0.00189 -0.00094 -0.00072 -0.00086 -0.00094 -0.00072 -0.00086 -0.00068 -0.00046 -0.00060 -0.00062 -0.00060 -0.00068 -0.00084 -0.00082 -0.00090 -0.00094 -0.00093 -0.00100 0.00071 0.00064 0.00099 0.00051 0.00044 0.00079 0.00065 0.00058 0.00093 0.00013 0.00012 0.00001 0.00000 0.00022 -0.00007 -0.00007 -0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00000 -0.00011 0.00002 -0.00009 0.00012 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00008 -0.00009 -0.00003 0.00005 -0.00017 -0.00012 0.00005 0.00001 0.00009 -0.00009 0.00003 -0.00004 0.00003 -0.00003 0.00002 -0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00001 0.00005 0.00004 0.00010 0.00004 -0.00009 -0.00012 0.00003 0.00005 0.00000 0.00011 -0.00007 -0.00007 -0.00002 0.00001 -0.00009 0.00008 0.00003 -0.00002 -0.00001 -0.00009 -0.00001 -0.00006 -0.00001 0.00010 0.00006 -0.00007 -0.00003 0.00010 0.00211 0.00205 0.00212 0.00068 0.00062 0.00069 -0.00111 -0.00174 0.00012 -0.00050 0.00180 0.00116 0.00068 0.00004 0.00079 0.00078 0.00089 0.00109 0.00108 0.00119 0.00090 0.00096 0.00092 0.00058 0.00064 0.00060 -0.00087 -0.00025 0.00130 0.00037 -0.00070 -0.00140 -0.00071 -0.00140 -0.00022 -0.00017 -0.00022 -0.00026 -0.00021 -0.00026 -0.00029 -0.00024 -0.00029 -0.00051 -0.00060 -0.00052 -0.00047 -0.00056 -0.00047 -0.00044 -0.00053 -0.00044 -0.00018 -0.00026 -0.00011 -0.00019 -0.00027 -0.00012 -0.00030 -0.00038 -0.00023 -0.00126 -0.00024 -0.00053 0.00049 0.00025 -0.00003 -0.00011 -0.00005 0.00012 0.00000 0.00001 0.00000 -0.00003 -0.00019 0.00006 -0.00004 0.00013 0.00005 -0.00010 -0.00001 -0.00007 -0.00010 -0.00002 -0.00011 -0.00016 0.00000 -0.00002 -0.00020 -0.00001 -0.00007 -0.00006 -0.00001 0.00021 -0.00015 -0.00011 -0.00026 -0.00021 -0.00025 0.00005 -0.00004 -0.00001 0.00005 0.00003 0.00021 -0.00018 -0.00016 -0.00008 0.00018 -0.00019 0.00009 0.00002 -0.00037 0.00025 0.00022 0.00006 0.00003 -0.00006 0.00001 -0.00005 0.00001 0.00015 -0.00017 0.00002 -0.00018 0.00008 0.00007 0.00001 -0.00010 0.00009 0.00012 -0.00010 -0.00001 -0.00017 0.00004 -0.00035 -0.00015 0.00030 0.00029 -0.00006 -0.00003 0.00009 0.00168 0.00115 0.00147 -0.00067 -0.00119 -0.00088 -0.00169 -0.00276 0.00034 -0.00074 0.00232 0.00179 0.00048 -0.00006 0.00099 0.00105 0.00105 0.00182 0.00188 0.00188 0.00377 0.00399 0.00400 0.00296 0.00318 0.00319 -0.00101 0.00006 0.00130 0.00038 0.00175 0.00056 0.00169 0.00049 -0.00116 -0.00089 -0.00108 -0.00119 -0.00093 -0.00112 -0.00096 -0.00070 -0.00089 -0.00113 -0.00120 -0.00119 -0.00131 -0.00138 -0.00137 -0.00138 -0.00146 -0.00145 0.00053 0.00038 0.00088 0.00032 0.00017 0.00067 0.00035 0.00020 0.00070 -0.00113 -0.00012 -0.00052 0.00049 3.84435 2.42494 2.47025 2.80931 2.65333 2.62731 2.79202 2.79288 1.94364 2.55324 2.61935 2.73654 2.91527 2.91431 2.08932 2.09069 2.08035 2.08884 2.09466 2.11365 2.90131 2.08812 2.10403 2.65895 2.05475 2.07682 2.08129 2.05411 2.28046 2.16257 1.83968 2.03291 1.95089 1.96056 1.83176 2.16692 2.06873 2.04754 1.93926 1.93038 1.89452 1.90463 1.91003 1.88410 1.95997 1.89198 1.86399 1.91981 1.92802 1.89818 1.92228 1.88127 1.97219 1.91655 1.90502 1.86521 1.88375 1.89329 1.99330 1.90390 1.92070 1.86739 1.96344 2.16573 2.15399 1.86473 2.12187 2.29658 1.92489 1.85154 1.82981 1.95056 1.96896 1.93064 1.92514 2.11700 2.24104 -1.43347 0.69118 2.73372 1.67010 -2.48843 -0.44588 3.11533 -0.03512 0.00646 3.13920 -3.11537 0.03022 -0.00369 -3.14128 -3.03899 -0.94833 1.10864 0.95774 3.04840 -1.17782 2.71165 0.65102 -1.42968 -1.28961 2.93295 0.85225 -0.00638 -3.13919 0.00384 -3.13832 -3.03963 0.09217 0.10473 -3.04666 -3.13509 1.03940 -1.05624 -1.01699 -3.12568 1.06186 1.04700 -1.06170 3.12584 -3.12287 1.09118 -0.94817 1.02720 -1.04194 -3.08128 -1.03097 -3.10011 1.14373 3.13256 -1.09550 1.09305 -1.09682 0.95830 -3.13633 0.94688 3.00200 -1.09263 -0.00001 -3.14098 3.13703 -0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.006683 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.583368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 14 7 7 9 12 13 10 11 22 12 15 12 9 10 16 17 18 19 20 21 14 23 24 15 25 26 27 28 2.0342 1.2832 1.3073 1.4867 1.404 1.3903 1.4775 1.4779 1.0285 1.3512 1.3861 1.4481 1.5426 1.5422 1.1057 1.1063 1.1009 1.1054 1.1085 1.1186 1.5354 1.105 1.1134 1.4072 1.0873 1.099 1.1014 1.087 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 12 10 10 11 12 2 2 3 9 9 9 10 10 16 4 4 4 8 8 18 5 5 5 8 8 20 5 5 5 14 14 23 4 4 6 4 4 15 1 1 1 11 11 26 6 6 13 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 12 13 13 11 22 22 15 3 12 12 10 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 14 23 24 23 24 24 6 7 7 15 25 25 11 26 27 26 27 27 13 28 28 130.6492 123.9144 105.4126 116.4922 111.7898 112.3459 104.9497 124.1576 118.5301 117.3121 111.1098 110.5904 108.5583 109.1366 109.4409 107.9408 112.3088 108.3973 106.7975 110.0185 110.4529 108.7448 110.1352 107.7871 113.0015 109.8097 109.1526 106.8682 107.922 108.4868 114.2068 109.0959 110.0432 106.9896 112.496 124.093 123.4094 106.8347 121.5799 131.5848 110.2976 106.0832 104.86 111.7677 112.7957 110.6012 110.3059 121.2969 128.3972 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 13 13 13 9 9 13 13 9 9 12 12 11 11 11 22 22 22 10 10 10 22 22 22 15 15 12 12 2 2 3 3 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 5 5 5 23 23 23 24 24 24 4 4 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 15 15 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 8 18 19 8 18 19 6 7 6 7 15 25 15 25 8 20 21 8 20 21 14 23 24 14 23 24 4 7 13 28 4 6 4 6 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 1 26 27 1 26 27 1 26 27 6 28 6 -82.2282 39.5357 156.5466 95.7282 -142.5079 -25.497 178.5917 -1.8538 0.3508 179.9053 -178.6304 1.6292 -0.2386 -179.979 -174.1781 -54.3958 63.46 54.7703 174.5526 -67.5916 155.1498 37.0718 -82.1442 -74.0586 167.8633 48.6473 -0.3077 -179.8658 0.1454 -179.8345 -174.258 5.2489 5.9041 -174.5889 -179.5612 59.604 -60.4561 -58.2006 -179.0354 60.9045 60.0437 -60.7911 179.1488 -178.8627 62.5888 -54.2576 58.9291 -59.6194 -176.4658 -58.9911 -177.5396 65.6139 179.4522 -62.7893 62.5769 -62.8616 54.897 -179.7368 54.2324 171.9909 -62.6429 0.064 -179.9579 179.7684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.0151999999999 AuxInfo=1/0/N:8,14,10,11,15,9,13,12,1,5,6,4,7,2,3/E:(14,15)/CRV:5.3,7.3,8.3,11.2,14.1,15.1/rA:28BrO1O1NNN2NCCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2s3;;s4s8;s5s8;s5;s4s6s7;s4;s1s11;s6s13;s8;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.768228 0.000000 8.582429 2.195241 0.000000 9.025781 3.526707 2.865504 0.000000 4.168970 6.962678 4.843528 4.928703 0.000000 10.946120 2.814829 3.476100 2.206935 6.797381 0.000000 9.674583 1.264788 1.264722 2.446702 5.767564 2.393376 0.000000 6.577213 4.950683 3.135142 2.478692 2.450783 4.414849 3.692868 0.000000 7.757148 4.203429 2.862491 1.459034 3.804538 3.613598 3.029096 1.528448 0.000000 5.239225 6.022249 4.017932 3.822033 1.457983 5.857732 4.823762 1.527238 2.518833 0.000000 2.843288 8.104049 5.951588 6.185680 1.456063 8.139587 6.956926 3.753550 4.919023 2.400279 0.000000 9.819805 2.306057 2.306047 1.358372 5.723970 1.314555 1.399721 3.360445 2.516068 4.716873 7.009525 0.000000 9.783866 4.471013 4.151969 1.357794 5.704650 2.266524 3.555385 3.340872 2.499770 4.688396 6.981150 2.203694 0.000000 1.948039 9.164454 6.981909 7.362667 2.434633 9.184040 8.030554 4.884187 6.212524 3.740414 1.517074 8.113708 8.101455 0.000000 10.921711 4.102973 4.394001 2.158407 6.776116 1.372329 3.487762 4.384983 3.580033 5.829780 8.116327 2.128447 1.375155 9.170647 0.000000 6.767986 5.609246 3.979475 2.720606 2.699924 4.535493 4.349448 1.098135 2.157675 2.158495 4.050525 3.728229 3.144429 5.012025 4.229220 0.000000 6.765204 4.468744 2.523343 2.736355 2.676917 4.249841 3.244579 1.095976 2.173298 2.163054 4.042526 3.188649 3.725409 4.978807 4.492974 1.752837 0.000000 7.857480 3.795804 2.447625 2.089813 4.133166 3.937961 2.755115 2.197526 1.094347 2.780980 5.078208 2.701939 3.303578 6.436292 4.191842 3.089726 2.586278 0.000000 7.846664 5.086822 3.919588 2.059784 4.118175 4.220907 3.988252 2.163669 1.097522 2.772338 5.071596 3.305753 2.612990 6.433842 3.882755 2.488608 3.077225 1.752711 0.000000 5.329801 6.676892 4.827880 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1.407163 9.130002 0.000000 6.715430 5.539117 4.039269 2.773396 2.709866 4.596648 4.358653 1.105678 2.191328 2.172266 4.077676 3.752740 3.274948 4.791444 4.344785 0.000000 6.963740 4.324609 2.561898 2.756465 2.715338 4.336264 3.192492 1.106347 2.165656 2.176696 4.141809 3.199635 3.838966 5.061300 4.631805 1.788895 0.000000 8.152165 4.190114 2.331013 2.110736 4.142203 4.095133 2.956896 2.180462 1.100907 2.785497 5.224531 2.839900 3.338617 6.531843 4.306830 3.100115 2.504266 0.000000 7.975375 5.418732 3.887286 2.093302 4.167689 4.341507 4.172061 2.189382 1.105417 2.800869 5.204237 3.424223 2.629227 6.359513 3.962603 2.544295 3.090006 1.793347 0.000000 5.385618 6.938348 4.899273 4.182958 2.100518 6.418198 5.670251 2.183019 2.809706 1.108458 2.713933 5.334762 4.862456 3.917596 6.170601 2.505298 3.094502 3.170241 2.612151 0.000000 5.751112 5.994299 3.749385 4.134224 2.173848 6.209968 4.807684 2.182039 2.736032 1.118551 2.866568 4.932895 5.225039 4.313604 6.348497 3.093718 2.545784 2.513466 3.079813 1.788682 0.000000 4.645709 6.545695 4.607600 5.090893 1.028543 6.781526 5.512456 2.669443 4.108543 2.090217 2.097153 5.669308 6.028673 2.785346 6.963132 2.977373 2.469950 4.323643 4.662069 2.977212 2.548675 0.000000 3.112267 8.721014 6.556120 6.403077 2.107349 8.548178 7.521823 4.055089 5.044871 2.611980 1.104986 7.419897 7.124617 2.165294 8.385083 4.260485 4.601999 5.234914 4.963842 2.354489 2.956162 2.979603 0.000000 3.046238 8.407352 6.216606 6.818057 2.184812 8.787886 7.334593 4.396814 5.505732 3.023096 1.113414 7.565598 7.780262 2.183786 8.899473 4.840567 4.533704 5.461763 5.748394 3.375115 2.970569 2.463271 1.783163 0.000000 9.624250 5.607759 4.996270 2.167630 5.806324 3.358139 4.610062 3.614129 2.806273 4.762124 7.017149 3.261900 1.087332 7.848151 2.278920 3.273535 4.268878 3.723578 2.477251 4.605245 5.322576 6.174243 6.857521 7.747698 0.000000 2.566054 9.509368 7.614495 7.249975 2.730535 9.109856 8.391013 4.850088 6.203984 3.944851 2.194739 8.175602 7.754509 1.099041 8.871472 4.559243 5.200741 6.694425 6.242922 3.909614 4.707262 3.226365 2.493369 3.107059 7.466733 0.000000 2.549570 9.157831 7.275051 7.568993 2.744942 9.267280 8.164439 5.089092 6.550779 4.207412 2.209282 8.247693 8.307855 1.101405 9.295217 5.041506 5.073653 6.850893 6.863304 4.595918 4.713146 2.678266 3.104993 2.577208 8.246538 1.809097 0.000000 11.895395 4.957835 5.556164 3.307403 7.839983 2.160572 4.554318 5.480813 4.702822 6.926722 9.222434 3.206076 2.249832 9.971810 1.086996 5.193409 5.634742 5.362735 4.864229 7.072842 7.377563 7.905540 9.278550 9.872451 2.804267 9.633026 10.139249 0.000000 1.3035356 0.0962942 0.0919244 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 5911 LenP2D= 19466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.45D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -694.090501893390 -694.132769541571 -0.042267648181 -692.080956287826 2.051813253745 -694.174672443447 -2.093716155622 -694.388455442788 -0.213782999340 -694.056922029329 0.331533413459 -694.435581035677 -0.378659006348 -694.482968563914 -0.047387528238 -694.484433761895 -0.001465197981 -694.486319194901 -0.001885433006 -694.486338865305 -0.000019670404 -694.486346673362 -0.000007808057 -694.486349971229 -0.000003297866 -694.486354038053 -0.000004066824 -694.486355256833 -0.000001218780 -694.486355363544 -0.000000106711 -694.486355367602 -0.000000004058 -694.486355367951 -0.000000000349 -694.486355367956 -0.000000000005 -694.486355368 19 6.837167356345e+02 -3.515964866649e+03 1.187441616351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.56116210e-01 -1.88821683e+00 5.54253398e-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 35 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023265442 0.003666407 0.009786854 -0.034806566 0.010123664 0.001573506 0.052058576 0.004350401 -0.002079967 0.042055081 0.010750692 0.019578141 0.000101231 -0.011790694 -0.005552912 -0.037416115 -0.003967771 -0.015113317 -0.010495424 0.019984611 0.003630512 0.000742246 -0.002016073 -0.000409743 0.005998469 -0.005071152 0.005514081 -0.010977843 -0.002861774 -0.005318384 0.005593187 0.000002764 -0.001718676 -0.003253482 -0.003323285 -0.001737219 0.005900030 -0.016114699 0.003083621 -0.009221777 -0.004241206 -0.008837597 -0.031485023 -0.014309200 -0.015914869 0.001832121 -0.005650835 -0.001641029 -0.002731852 0.006568120 -0.001193832 0.002125445 0.006791757 -0.000068488 0.002826163 -0.004623098 0.003616821 0.004258506 -0.004912645 0.003831386 -0.002963430 0.009797557 0.011480715 -0.003240848 0.005412059 -0.008588730 0.000244408 -0.004556846 0.002537524 0.005144621 0.009690115 0.009480681 0.001641782 -0.002260846 0.001634863 -0.002191323 -0.003604305 -0.001796629 -0.001185356 0.004495386 -0.003421577 -0.003818267 -0.002329104 -0.002355735 0.052058576 0.012184029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.506631923186 -694.506651665552 -0.000019742366 -694.506647343427 0.000004322125 -694.506651830156 -0.000004486729 -694.506651965305 -0.000000135149 -694.506651981372 -0.000000016067 -694.506651983895 -0.000000002522 -694.506651983962 -0.000000000067 -694.506651983981 -0.000000000020 -694.506651984 9 6.825810335400e+02 -3.477942894758e+03 1.169270471515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 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 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 -18.807945 -18.804727 -14.223962 -14.110167 -14.031992 -14.005954 -10.027388 -9.977564 -9.975619 -9.957762 -9.955999 -9.947495 -9.945627 -9.924354 -1.118431 -0.986492 -0.960316 -0.861971 -0.847233 -0.764562 -0.756340 -0.738182 -0.684172 -0.660704 -0.633811 -0.589353 -0.571078 -0.565550 -0.531741 -0.509068 -0.486171 -0.470989 -0.466527 -0.454847 -0.442401 -0.441027 -0.431594 -0.418879 -0.415920 -0.405483 -0.389199 -0.369384 -0.359518 -0.344626 -0.336074 -0.329253 -0.322879 -0.282791 -0.272551 -0.264559 -0.257287 -0.251453 -0.244568 -0.242771 -0.241070 -0.193878 -0.144711 -0.056402 -0.043393 -0.012423 0.034208 0.035433 0.041569 0.044979 0.050428 0.058683 0.061075 0.080336 0.089917 0.097340 0.104304 0.110402 0.117476 0.127579 0.129132 0.137289 0.146492 0.159464 0.162559 0.169709 0.174741 0.176771 0.187544 0.188748 0.204832 0.211010 0.213205 0.225883 0.234428 0.241736 0.257347 0.274976 0.279760 0.283051 0.289427 0.306402 0.309741 0.310660 0.319219 0.331799 0.334784 0.338122 0.358957 0.369989 0.384726 0.395475 0.403181 0.409745 0.424073 0.434375 0.442066 0.459624 0.465236 0.469269 0.494365 0.504038 0.505579 0.527120 0.532703 0.554226 0.570741 0.587211 0.618285 0.637383 0.655824 0.661648 0.687343 0.726952 0.734218 0.749626 0.767126 0.793817 0.804180 0.825159 0.830751 0.839821 0.859765 0.896475 0.901470 0.924330 0.945725 0.970261 0.980740 1.021561 1.027353 1.044338 1.062255 1.081258 1.099603 1.112526 1.128777 1.171134 1.190823 1.226823 1.271846 1.277596 1.351163 1.423330 1.463140 1.522812 1.579837 1.735879 6.319214 22.352006 22.390934 22.464738 22.499723 22.560050 22.588762 22.597949 22.637220 31.301297 31.411770 31.484714 31.498638 41.447197 41.542788 29.116664 29.116984 22.047257 22.045771 22.046784 22.049148 15.955548 15.955583 15.958141 15.955333 15.958143 15.959377 15.958839 15.956776 2.475846 1.847879 2.786989 2.032110 1.751249 1.969712 1.026949 1.385725 1.487429 1.880155 1.569514 1.611234 1.370244 1.370358 1.879713 1.877847 1.594807 1.762827 1.157313 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2.853516 2.803236 2.565186 2.601287 2.716841 2.617006 2.672863 2.812912 2.752725 3.252969 3.419696 2.946084 3.352576 3.600847 3.926223 3.593346 4.652114 5.344986 3.039710 57.400495 57.404642 57.406289 57.409350 57.395926 57.391962 57.383460 57.378608 80.068804 80.071610 80.072389 80.070089 105.851109 105.838856 6.825810335400D+02 PT2140.200S 2017-07-16T13:42:50.000+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 Br O O N N N N C C C C C C C C H H H H H H H H H H H H H 0.003731 -0.162278 -0.214343 -0.085282 -0.259290 -0.002848 0.071074 -0.382148 -0.407517 -0.388252 -0.300230 0.155750 -0.172278 -0.728733 -0.314917 0.227010 0.245973 0.253581 0.219332 0.213013 0.205834 0.247024 0.240811 0.214051 0.278700 0.300744 0.272039 0.269448 0.00000 -14.00595 -10.02739 -9.97756 -9.97562 -9.95776 -9.95600 -9.94749 -9.94563 -9.92435 -1.11843 -0.98649 -0.96032 -0.86197 -0.84723 -0.76456 -0.75634 -0.73818 -0.68417 -0.66070 -0.63381 -0.58935 -0.57108 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.21325 0.76822 0.98066 1.35910 1.31400 0.23734 0.56625 0.52839 0.02778 0.02816 0.02542 1.13280 0.85876 0.99683 0.93340 1.03980 1.19744 1.03847 0.27299 0.34709 0.34489 1.13275 0.85885 0.98704 0.93726 0.93547 1.31529 1.03835 0.23430 0.43621 0.36529 1.15928 0.83099 0.84089 0.67692 1.01236 0.98006 1.07301 0.15840 0.06149 0.33234 1.15931 0.83108 0.82871 0.75138 0.89281 1.13452 1.02606 0.08225 0.32259 0.27497 1.15987 0.83021 0.89977 0.75729 1.03581 0.95756 0.89790 0.23510 -0.01097 0.26421 1.15963 0.83055 0.89520 0.61485 0.95419 0.99113 0.97759 0.05698 0.17700 0.26525 1.17428 0.81419 0.72669 0.61928 0.84716 0.94041 0.87940 0.04645 0.19153 0.13804 1.17432 0.81422 0.73636 0.65353 0.75937 0.98226 0.89254 0.03268 0.20464 0.13097 1.17434 0.81429 0.73116 0.62547 0.83002 0.93548 0.85936 0.04629 0.22260 0.11490 1.17434 0.81428 0.73510 0.61176 0.78582 0.95461 0.89004 0.01582 0.22834 0.09931 1.17424 0.81445 0.77719 0.20308 0.86385 0.80321 0.91138 0.14565 -0.05878 0.18647 1.17439 0.81425 0.76903 0.43731 0.89663 0.85628 0.83991 0.08551 0.07312 0.19837 1.17452 0.81406 0.73429 0.80613 0.69478 0.96979 0.90436 0.10793 0.28393 0.16303 1.17437 0.81427 0.76594 0.49769 0.90157 0.86457 0.83649 0.15191 0.07274 0.21248 0.51088 0.26101 0.50991 0.25743 0.50739 0.22925 0.51358 0.27471 0.51567 0.27565 0.51248 0.29041 0.50432 0.23579 0.51380 0.25310 0.51180 0.25962 0.50914 0.22000 0.50934 0.20200 0.51091 0.21685 0.51074 0.22175 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 Br O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.048569 -0.162465 -0.240805 -0.125732 -0.303689 -0.026746 0.077632 -0.377441 -0.380904 -0.353900 -0.309428 0.179244 -0.144781 -0.652840 -0.292033 0.228103 0.232658 0.263365 0.211720 0.208680 0.197110 0.259890 0.233093 0.228574 0.270853 0.288665 0.272234 0.267513 0.00000 3.58525978e-01 -1.92477917e+00 6.06049541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9113 -4.8923 1.5404 5.2094 -143.7996 -98.8026 -96.6900 17.1102 -3.7433 -1.8774 -30.7022 14.2948 16.4074 17.1102 -3.7433 -1.8774 -405.9749 -31.3715 10.9041 -76.1695 -35.1010 23.8904 -73.8155 6.9575 0.3545 -12.6039 -11902.7522 -869.0992 -305.2142 262.2890 91.0044 142.2634 -9.7890 46.5379 -13.3233 -1764.6604 -1663.7056 -189.7936 32.2727 27.9117 9.3824 0 -694.506652 9.137E-9 3.703E-5 -22.8263357,10.6278316,12.1985041,12.7210332,-2.7830586,-1.3958087 C01 [X(C8H13Br1N4O2)] 0.358526 -1.9247792 0.6060495 @ 0.000047882 0.000010619 0.000017600 0.000085215 -0.000069246 0.000042424 -0.000023451 -0.000012056 0.000012242 -0.000027055 0.000052721 0.000078320 -0.000003800 -0.000020060 0.000015436 0.000076401 0.000049887 0.000112720 -0.000073115 0.000035716 -0.000080949 0.000008003 0.000001661 -0.000022787 -0.000003621 -0.000074734 0.000045072 0.000040345 0.000014956 -0.000003730 -0.000001280 0.000010399 -0.000030364 -0.000076480 -0.000015033 -0.000094068 -0.000026114 0.000038984 -0.000008455 -0.000087468 0.000005497 -0.000040197 0.000054471 -0.000063620 -0.000046953 0.000005960 0.000015444 0.000008829 -0.000010659 0.000004319 0.000000858 0.000007993 -0.000009308 -0.000034946 -0.000002396 0.000011841 -0.000011581 -0.000016674 0.000016123 0.000003944 -0.000007114 -0.000001654 -0.000027576 0.000013329 -0.000004576 0.000014513 0.000004005 -0.000005449 -0.000017222 0.000000780 -0.000008291 0.000008596 -0.000009588 0.000003404 0.000023924 0.000007982 0.000012687 0.000021025 0.000016057 -0.000010382 0.000015681 0.000000390 0.000010148 -0.000002356 264.0151999999999 AuxInfo=1/0/N:8,14,10,11,15,9,13,12,1,5,6,4,7,2,3/E:(14,15)/CRV:5.3,7.3,8.3,11.2,14.1,15.1/rA:28BrO1O1NNN2NCCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2s3;;s4s8;s5s8;s5;s4s6s7;s4;s1s11;s6s13;s8;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131393 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13BrN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.0151999999999 0 1 AuxInfo=1/0/N:8,14,10,11,15,9,13,12,1,5,6,4,7,2,3/E:(14,15)/CRV:5.3,7.3,8.3,11.2,14.1,15.1/rA:28BrO1O1NNN2NCCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2s3;;s4s8;s5s8;s5;s4s6s7;s4;s1s11;s6s13;s8;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28013.inp" -scrdir="/scratch/" chk=000131393-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131393 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 79 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000039 0.024635 0.004956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.102881e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.5847581715 177 407 177 56 56 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 28 28 28 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 0 264.0151999999999 AuxInfo=1/0/N:8,14,10,11,15,9,13,12,1,5,6,4,7,2,3/E:(14,15)/CRV:5.3,7.3,8.3,11.2,14.1,15.1/rA:28BrO1O1NNN2NCCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2s3;;s4s8;s5s8;s5;s4s6s7;s4;s1s11;s6s13;s8;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.133942 0.000000 9.043053 2.288970 0.000000 9.186673 3.652787 2.837486 0.000000 4.272076 6.967929 4.942753 4.991416 0.000000 11.157340 2.806943 3.609015 2.291031 6.909687 0.000000 10.043307 1.283240 1.307256 2.519475 5.829443 2.465304 0.000000 6.697481 4.984055 3.182912 2.516131 2.475855 4.511642 3.748499 0.000000 7.942367 4.459483 2.838721 1.486650 3.844486 3.741007 3.185218 1.542624 0.000000 5.423271 6.172912 4.075354 3.873884 1.477470 5.985910 4.944369 1.542161 2.543926 0.000000 2.943193 8.293668 6.165768 6.326332 1.477926 8.332932 7.159747 3.843544 5.053057 2.513021 0.000000 10.070111 2.349241 2.354412 1.404020 5.800554 1.351216 1.448136 3.417836 2.626944 4.817728 7.189668 0.000000 9.879459 4.554442 4.176839 1.390315 5.827946 2.292380 3.623934 3.436216 2.539603 4.779427 7.145216 2.223021 0.000000 2.034214 9.296890 7.306079 7.342849 2.436852 9.219351 8.209803 4.844912 6.210059 3.768004 1.535390 8.179558 8.026630 0.000000 11.047824 4.143754 4.503693 2.246391 6.915560 1.386068 3.573944 4.503905 3.682571 5.956589 8.303496 2.171006 1.407162 9.130002 0.000000 6.715430 5.539117 4.039269 2.773396 2.709865 4.596648 4.358653 1.105678 2.191327 2.172266 4.077675 3.752740 3.274949 4.791444 4.344785 0.000000 6.963739 4.324609 2.561899 2.756465 2.715338 4.336263 3.192492 1.106347 2.165656 2.176696 4.141809 3.199635 3.838966 5.061300 4.631805 1.788894 0.000000 8.152165 4.190114 2.331013 2.110735 4.142203 4.095133 2.956896 2.180462 1.100908 2.785498 5.224531 2.839900 3.338617 6.531843 4.306830 3.100116 2.504267 0.000000 7.975374 5.418732 3.887287 2.093303 4.167689 4.341508 4.172061 2.189382 1.105418 2.800869 5.204237 3.424224 2.629228 6.359512 3.962603 2.544296 3.090007 1.793348 0.000000 5.385618 6.938348 4.899274 4.182958 2.100518 6.418198 5.670250 2.183020 2.809706 1.108457 2.713933 5.334762 4.862456 3.917596 6.170601 2.505298 3.094502 3.170241 2.612151 0.000000 5.751112 5.994298 3.749385 4.134224 2.173848 6.209968 4.807684 2.182039 2.736032 1.118551 2.866568 4.932896 5.225039 4.313604 6.348497 3.093718 2.545785 2.513466 3.079813 1.788681 0.000000 4.645709 6.545695 4.607600 5.090893 1.028543 6.781525 5.512456 2.669443 4.108543 2.090218 2.097153 5.669308 6.028673 2.785346 6.963132 2.977373 2.469950 4.323644 4.662069 2.977213 2.548675 0.000000 3.112267 8.721013 6.556121 6.403077 2.107349 8.548177 7.521823 4.055089 5.044871 2.611979 1.104987 7.419897 7.124617 2.165294 8.385083 4.260485 4.601999 5.234914 4.963841 2.354489 2.956162 2.979604 0.000000 3.046239 8.407351 6.216605 6.818056 2.184812 8.787885 7.334593 4.396814 5.505731 3.023095 1.113414 7.565598 7.780262 2.183786 8.899473 4.840567 4.533704 5.461763 5.748393 3.375115 2.970569 2.463270 1.783164 0.000000 9.624250 5.607759 4.996271 2.167630 5.806324 3.358139 4.610062 3.614129 2.806273 4.762124 7.017149 3.261900 1.087333 7.848151 2.278920 3.273536 4.268878 3.723578 2.477252 4.605245 5.322576 6.174244 6.857521 7.747698 0.000000 2.566053 9.509368 7.614495 7.249975 2.730535 9.109856 8.391013 4.850089 6.203984 3.944851 2.194739 8.175602 7.754510 1.099040 8.871472 4.559243 5.200742 6.694426 6.242922 3.909614 4.707262 3.226365 2.493370 3.107060 7.466734 0.000000 2.549569 9.157831 7.275052 7.568993 2.744942 9.267280 8.164439 5.089093 6.550779 4.207412 2.209282 8.247694 8.307856 1.101405 9.295218 5.041506 5.073653 6.850893 6.863304 4.595919 4.713146 2.678267 3.104993 2.577208 8.246538 1.809097 0.000000 11.895395 4.957836 5.556164 3.307403 7.839983 2.160572 4.554318 5.480813 4.702822 6.926723 9.222433 3.206076 2.249831 9.971810 1.086996 5.193410 5.634742 5.362735 4.864229 7.072842 7.377563 7.905540 9.278549 9.872450 2.804267 9.633026 10.139249 0.000000 C8H13BrN4O2 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 0 264.0151999999999 AuxInfo=1/0/N:8,14,10,11,15,9,13,12,1,5,6,4,7,2,3/E:(14,15)/CRV:5.3,7.3,8.3,11.2,14.1,15.1/rA:28BrO1O1NNN2NCCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2s3;;s4s8;s5s8;s5;s4s6s7;s4;s1s11;s6s13;s8;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3035355 0.0962942 0.0919244 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= 6670 NPrTT= 33492 LenC2= 5911 LenP2D= 19466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.45D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -694.111193289859 -694.144132282969 -0.032938993110 -692.202539446131 1.941592836838 -694.149628011295 -1.947088565164 -693.426080067837 0.723547943458 -694.494290262568 -1.068210194731 -694.501843616136 -0.007553353567 -694.503767715645 -0.001924099509 -694.506043125956 -0.002275410312 -694.506590883339 -0.000547757382 -694.506648343823 -0.000057460485 -694.506653639774 -0.000005295951 -694.506654843488 -0.000001203714 -694.506655413493 -0.000000570004 -694.506656112169 -0.000000698676 -694.506656246410 -0.000000134241 -694.506656247117 -0.000000000707 -694.506656247843 -0.000000000726 -694.506656247887 -0.000000000044 -694.506656247899 -0.000000000012 -694.506656247914 -0.000000000015 -694.506656248 21 6.825810233661e+02 -3.477942909276e+03 1.169270471490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021177. IVT= 115009 IEndB= 115009 NGot= 939524096 MDV= 815322707 LenX= 815322707 LenY= 815290937 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126914660. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 7.79D-15 1.15D-09 XBig12= 4.28D+02 1.73D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.79D-15 1.15D-09 XBig12= 7.29D+02 1.04D+01. 84 vectors produced by pass 2 Test12= 7.79D-15 1.15D-09 XBig12= 1.53D+00 2.03D-01. 84 vectors produced by pass 3 Test12= 7.79D-15 1.15D-09 XBig12= 8.42D-04 2.47D-03. 55 vectors produced by pass 4 Test12= 7.79D-15 1.15D-09 XBig12= 9.77D-08 3.68D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.15D-09 XBig12= 8.35D-12 4.81D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.15D-09 XBig12= 2.71D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.995 3.908 140.533 22.699 0.522 90.345 349.637 -3.866 312.054 79.874 -2.456 161.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1372.700S 2017-07-16T13:55:44.000+02:00 -18.80794 -18.80473 -14.22396 -14.11017 -14.03199 -14.00595 -10.02739 -9.97757 -9.97562 -9.95776 -9.95600 -9.94749 -9.94563 -9.92435 -1.11843 -0.98649 -0.96032 -0.86197 -0.84723 -0.76456 -0.75634 -0.73818 -0.68417 -0.66070 -0.63381 -0.58935 -0.57108 -0.56555 -0.53174 -0.50907 -0.48617 -0.47099 -0.46653 -0.45485 -0.44240 -0.44103 -0.43159 -0.41888 -0.41592 -0.40548 -0.38920 -0.36938 -0.35952 -0.34463 -0.33607 -0.32925 -0.32288 -0.28279 -0.27255 -0.26456 -0.25729 -0.25145 -0.24457 -0.24277 -0.24107 -0.19388 -0.14471 -0.05640 -0.04339 -0.01242 0.03421 0.03543 0.04157 0.04498 0.05043 0.05868 0.06108 0.08034 0.08992 0.09734 0.10430 0.11040 0.11748 0.12758 0.12913 0.13729 0.14649 0.15946 0.16256 0.16971 0.17474 0.17677 0.18754 0.18875 0.20484 0.21101 0.21320 0.22588 0.23442 0.24174 0.25735 0.27499 0.27976 0.28305 0.28943 0.30639 0.30975 0.31066 0.31922 0.33180 0.33478 0.33812 0.35896 0.36999 0.38472 0.39548 0.40318 0.40974 0.42407 0.43438 0.44207 0.45962 0.46523 0.46927 0.49436 0.50404 0.50557 0.52712 0.53271 0.55423 0.57074 0.58722 0.61830 0.63738 0.65583 0.66165 0.68735 0.72696 0.73422 0.74963 0.76713 0.79382 0.80418 0.82516 0.83075 0.83982 0.85977 0.89648 0.90147 0.92433 0.94573 0.97026 0.98074 1.02156 1.02735 1.04434 1.06226 1.08126 1.09960 1.11253 1.12878 1.17113 1.19082 1.22683 1.27186 1.27761 1.35116 1.42332 1.46315 1.52281 1.57984 1.73588 6.31921 22.35201 22.39094 22.46474 22.49972 22.56005 22.58876 22.59795 22.63722 31.30130 31.41177 31.48472 31.49864 41.44720 41.54279 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 Br O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.048571 -0.162463 -0.240803 -0.125750 -0.303701 -0.026759 0.077598 -0.377447 -0.380859 -0.353903 -0.309421 0.179310 -0.144797 -0.652834 -0.292038 0.228108 0.232655 0.263358 0.211707 0.208679 0.197111 0.259891 0.233092 0.228577 0.270851 0.288665 0.272231 0.267515 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 Br O O N N N N C C C C C C C C -0.048571 -0.162463 -0.240803 -0.125750 -0.043810 -0.026759 0.077598 0.083315 0.094205 0.051886 0.152248 0.179310 0.126054 -0.091938 -0.024522 0.00000 3.73675754e-01 -1.90485980e+00 6.57589751e-01 2.04994620e+02 3.90788166e+00 1.40533048e+02 2.26989794e+01 5.21691882e-01 9.03450711e+01 -7.3582 0.0004 0.0005 0.0006 2.9296 4.9523 16.2650 22.8705 35.2956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9727 22.5507 35.2395 44.5627 52.4717 80.2480 106.2728 126.0875 156.9866 166.7039 205.5708 210.4714 249.3135 314.4104 349.7183 376.4771 430.4543 473.5332 531.2813 610.9228 624.2330 630.4516 666.0928 700.4021 721.3254 760.9423 763.7407 770.1329 774.3594 860.7038 863.4235 889.6298 961.6898 1004.2840 1038.9300 1049.5856 1064.0409 1080.1927 1086.9143 1108.5252 1137.7093 1145.6660 1153.8614 1203.5059 1223.5881 1231.0087 1252.1347 1266.2807 1288.8202 1292.7162 1300.6341 1336.5615 1340.6223 1357.9983 1360.5232 1370.7650 1390.3422 1415.2787 1446.5916 1449.9185 1464.2619 1469.9500 1480.6494 1483.7343 1495.1067 2871.6308 2928.2123 2996.5474 3001.8977 3024.2682 3047.3365 3059.2524 3064.4012 3103.5999 3151.3204 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