Gaussian 09 GINC-KIMIK2032 CBGUSER 000132663 EM64L-G09RevD.01 13-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 332.0493999999998 0 1 AuxInfo=1/0/N:15,20,14,17,12,11,18,19,16,13,1,7,10,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:33BrOOONN2NN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s4s11;s2s5s11;s2s12;s7s14;s5s8;s16;s1s6s17;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s7;s7;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17376.inp" -scrdir="/scratch/" chk=000132663.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 000132663 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 79 16 16 16 14 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 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 20 18 13 14 11 27 12 28 6 13 16 18 15 29 30 16 20 19 20 19 32 33 12 13 21 14 22 23 15 24 25 26 17 18 19 31 1.882 1.4405 1.4465 1.413 0.9724 1.4276 0.9724 1.3475 1.4611 1.365 1.3376 1.4403 1.0194 1.0195 1.3426 1.3505 1.3547 1.3544 1.4061 1.0109 1.0109 1.516 1.5211 1.0961 1.5254 1.0937 1.0969 1.5223 1.0968 1.0952 1.0949 1.3838 1.4074 1.391 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 11 12 6 6 13 5 15 15 29 16 19 19 19 32 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 5 5 11 2 2 2 12 12 15 7 7 7 14 14 25 5 5 8 16 16 18 1 1 6 9 9 10 8 8 9 2 3 4 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 13 16 16 18 29 30 30 20 20 32 33 33 12 13 21 13 21 21 11 14 22 14 22 22 5 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 8 17 17 18 19 19 6 17 17 10 17 17 9 31 31 108.8003 108.0275 107.3512 119.6802 113.3563 126.9635 103.5742 110.1031 109.9699 105.8898 110.6112 117.458 119.1364 120.5175 120.346 113.0551 111.8994 108.6567 101.4742 110.3882 111.2693 109.471 108.8075 107.8279 102.31 113.3862 114.8555 109.7162 106.1647 107.7097 114.0505 106.7915 112.254 106.4263 108.3772 107.3536 112.9419 111.1127 110.3603 109.9181 108.2887 109.4782 110.9739 110.4428 107.6786 126.8713 106.1235 127.0052 104.2402 117.0382 138.7217 121.9551 125.339 112.7058 119.1813 119.0957 121.7229 128.7917 115.6712 115.5371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 13 13 13 27 27 27 28 28 28 13 16 6 6 6 16 16 16 6 6 13 13 5 5 29 29 29 30 30 30 20 20 16 16 20 20 19 19 32 32 33 33 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 22 22 22 2 2 2 12 12 12 24 24 24 5 5 8 8 16 16 19 19 16 16 18 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 13 13 13 14 14 14 11 11 11 12 12 12 6 6 13 13 13 13 13 13 16 16 16 16 18 18 15 15 15 15 15 15 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 5 11 23 12 15 24 12 13 21 11 14 22 18 18 2 11 23 2 11 23 8 17 8 17 1 17 14 25 26 14 25 26 5 17 9 31 10 17 8 31 9 17 9 17 4 14 22 4 14 22 4 14 22 2 5 23 2 5 23 2 5 23 2 15 24 2 15 24 2 15 24 7 25 26 7 25 26 7 25 26 18 19 18 19 1 6 1 6 9 10 9 10 -140.6068 -16.9224 103.507 -7.4783 114.2683 -126.5279 53.8118 -60.0227 176.7218 -177.5157 -66.4587 58.7086 -179.9586 0.0051 32.8485 -86.0845 149.3147 -147.1097 93.9573 -30.6435 179.992 -0.0018 -0.0475 179.9587 179.9755 -0.0065 59.193 -179.4259 -62.2874 -57.1154 64.2657 -178.5958 179.9991 -0.0083 0.0108 179.9942 179.9557 0.0073 -0.0109 -179.9943 0.0744 -179.9785 179.9754 -0.0776 -42.1397 -157.4261 78.3037 77.861 -37.4253 -161.6956 -164.0833 80.6303 -43.6399 155.0446 -84.0248 37.6051 34.2291 155.1596 -83.2105 -83.189 37.7415 159.3714 -87.1292 154.0739 29.4331 28.6393 -90.1576 145.2016 151.9261 33.1291 -91.5116 62.937 -56.8224 -176.1613 -179.4052 60.8354 -58.5035 -54.3552 -174.1146 66.5465 -0.0021 -179.9997 -179.9959 0.0065 -179.9758 0.0055 0.021 -179.9977 -0.0054 -179.9525 179.9981 0.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 198 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 9469 LenP2D= 30906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.23D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00335 0.00495 0.00758 0.00783 0.01269 0.01333 0.01450 0.01611 0.01613 0.02035 0.02096 0.02163 0.02231 0.02267 0.02299 0.02354 0.02666 0.03216 0.03452 0.03594 0.04183 0.04240 0.05012 0.05185 0.05310 0.05540 0.05883 0.06072 0.06410 0.06510 0.07126 0.07844 0.08193 0.09813 0.10760 0.12906 0.13288 0.15566 0.15675 0.15985 0.16000 0.16010 0.16061 0.16067 0.16346 0.16594 0.18536 0.19277 0.20983 0.22152 0.23462 0.24811 0.24964 0.24984 0.25006 0.25217 0.25751 0.27065 0.28821 0.29748 0.30084 0.30671 0.34009 0.34046 0.34153 0.34224 0.34262 0.34407 0.35073 0.35450 0.36152 0.38676 0.38948 0.41508 0.42426 0.42825 0.44035 0.44431 0.44697 0.45558 0.45791 0.45829 0.46056 0.49404 0.51568 0.51996 0.52791 0.52907 0.53100 0.54439 0.56189 0.56564 RFO step: Lambda=-1.67757454D-07. 1 2 3 0.00128700 0.00000107 0.00000000 0.00000116 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.65594 2.78246 2.82500 2.73160 1.88428 2.78652 1.86553 2.65769 2.76401 2.62173 2.54743 2.77660 1.93868 1.93809 2.57676 2.57524 2.59493 2.58814 2.58634 1.92565 1.92444 2.93548 2.95825 2.08119 2.90769 2.09304 2.08452 2.94138 2.09253 2.08862 2.09460 2.71005 2.70517 2.70980 2.06713 1.90321 1.85788 1.93563 2.10772 1.94499 2.22845 1.83127 1.99291 1.95833 1.94316 1.96060 2.06736 2.05761 2.12029 2.10528 1.97348 1.98148 1.86381 1.80382 1.93278 1.90895 1.81259 1.97999 1.92870 1.81106 1.95945 1.96383 1.92752 1.87505 1.89506 1.96363 1.84733 1.95488 1.83171 1.92919 1.83650 1.98316 1.96249 1.91357 1.99389 1.88244 1.90005 1.90991 1.89616 1.87813 2.22142 1.86258 2.19918 1.81808 2.02257 2.44253 2.09526 2.22012 1.96780 2.04932 2.08094 2.15292 2.23572 2.02908 2.01838 -2.07686 0.07057 2.18809 -0.41409 1.73067 -2.48801 0.57627 -1.47167 2.70633 3.13728 -1.19169 1.03252 -3.08702 -0.00869 1.26579 -0.82917 -2.96949 -1.80138 2.38684 0.24653 -3.13630 0.01090 -0.06341 3.08380 -3.13805 0.00299 1.14857 -3.00717 -0.97414 -1.08344 1.04400 3.07703 -3.13449 0.00046 0.00182 -3.14056 3.13951 -0.00226 -0.00092 3.14146 -0.00111 3.14067 -3.14086 0.00091 -0.61029 -2.68441 1.47360 1.53940 -0.53472 -2.65990 -2.70123 1.50785 -0.61733 2.43926 -1.71887 0.35969 0.29487 2.41993 -1.78469 -1.76439 0.36066 2.43923 -1.36663 2.80700 0.62042 0.58853 -1.52104 2.57558 2.71078 0.60122 -1.58536 0.96332 -1.14898 3.08818 3.01721 0.90492 -1.14112 -1.05352 3.11737 1.07134 -0.00840 3.13277 3.13871 -0.00330 -3.13882 0.00337 0.00336 -3.13763 0.00408 -3.13770 -3.13814 0.00327 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00001 -0.00006 -0.00004 -0.00002 -0.00009 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00009 0.00003 0.00006 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00012 -0.00018 0.00002 -0.00008 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-0.00005 -0.00017 -0.00020 -0.00134 -0.00092 -0.00120 0.00304 0.00327 0.00319 0.00008 0.00055 -0.00089 -0.00109 -0.00067 -0.00143 -0.00163 -0.00120 -0.00023 -0.00019 0.00025 0.00030 -0.00013 -0.00071 -0.00294 -0.00300 -0.00307 -0.00271 -0.00277 -0.00284 0.00006 0.00001 -0.00031 0.00020 0.00008 0.00001 0.00031 -0.00020 -0.00004 0.00003 0.00016 0.00024 0.00152 0.00133 0.00111 0.00094 0.00075 0.00053 0.00119 0.00101 0.00078 -0.00121 -0.00116 -0.00136 -0.00079 -0.00075 -0.00094 -0.00088 -0.00084 -0.00103 -0.00042 -0.00044 -0.00042 -0.00039 -0.00041 -0.00040 -0.00016 -0.00018 -0.00016 0.00025 0.00019 0.00062 0.00028 0.00022 0.00065 0.00034 0.00028 0.00071 -0.00023 0.00021 -0.00018 0.00025 -0.00002 0.00060 -0.00063 -0.00001 -0.00025 -0.00033 0.00041 0.00033 3.65582 2.78216 2.82499 2.73159 1.88429 2.78657 1.86546 2.65766 2.76405 2.62154 2.54742 2.77620 1.93872 1.93808 2.57675 2.57520 2.59486 2.58813 2.58642 1.92563 1.92443 2.93531 2.95836 2.08118 2.90756 2.09304 2.08453 2.94149 2.09249 2.08861 2.09466 2.70998 2.70519 2.70967 2.06712 1.90313 1.85809 1.93558 2.10749 1.94504 2.22866 1.83124 1.99303 1.95852 1.94279 1.96063 2.06735 2.05760 2.12027 2.10531 1.97333 1.98108 1.86414 1.80380 1.93277 1.90918 1.81247 1.98013 1.92840 1.81126 1.95952 1.96388 1.92745 1.87524 1.89526 1.96363 1.84738 1.95451 1.83180 1.92924 1.83640 1.98299 1.96263 1.91358 1.99417 1.88245 1.90030 1.90971 1.89597 1.87796 2.22146 1.86260 2.19912 1.81808 2.02261 2.44249 2.09530 2.22013 1.96776 2.04934 2.08096 2.15288 2.23569 2.02909 2.01841 -2.07642 0.07110 2.18840 -0.41414 1.73050 -2.48821 0.57493 -1.47260 2.70513 3.14032 -1.18842 1.03571 -3.08694 -0.00814 1.26490 -0.83027 -2.97016 -1.80281 2.38522 0.24532 -3.13654 0.01071 -0.06316 3.08409 -3.13818 0.00229 1.14563 -3.01017 -0.97722 -1.08615 1.04123 3.07418 -3.13443 0.00047 0.00152 -3.14036 3.13959 -0.00225 -0.00061 3.14126 -0.00115 3.14070 -3.14070 0.00115 -0.60877 -2.68307 1.47471 1.54033 -0.53397 -2.65937 -2.70003 1.50885 -0.61655 2.43805 -1.72004 0.35834 0.29408 2.41918 -1.78563 -1.76528 0.35982 2.43820 -1.36705 2.80656 0.62000 0.58813 -1.52145 2.57518 2.71062 0.60104 -1.58551 0.96357 -1.14879 3.08880 3.01749 0.90514 -1.14046 -1.05318 3.11765 1.07205 -0.00863 3.13298 3.13852 -0.00305 -3.13884 0.00398 0.00273 -3.13764 0.00383 -3.13803 -3.13773 0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000018 0.005444 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.574040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 20 18 13 14 11 27 12 28 6 13 16 18 15 29 30 16 20 19 20 19 32 33 12 13 21 14 22 23 15 24 25 26 17 18 19 31 1.9346 1.4724 1.4949 1.4455 0.9971 1.4746 0.9872 1.4064 1.4627 1.3874 1.348 1.4693 1.0259 1.0256 1.3636 1.3628 1.3732 1.3696 1.3686 1.019 1.0184 1.5534 1.5654 1.1013 1.5387 1.1076 1.1031 1.5565 1.1073 1.1053 1.1084 1.4341 1.4315 1.434 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 11 12 6 6 13 5 15 15 29 16 19 19 19 32 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 5 5 11 2 2 2 12 12 15 7 7 7 14 14 25 5 5 8 16 16 18 1 1 6 9 9 10 8 8 9 2 3 4 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 13 16 16 18 29 30 30 20 20 32 33 33 12 13 21 13 21 21 11 14 22 14 22 22 5 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 8 17 17 18 19 19 6 17 17 10 17 17 9 31 31 109.0458 106.4485 110.9034 120.7635 111.4399 127.6807 104.9238 114.1852 112.2043 111.3346 112.334 118.4509 117.8923 121.4838 120.6239 113.0718 113.5306 106.7884 103.3515 110.7399 109.3748 103.8539 113.4453 110.5066 103.7659 112.2682 112.5193 110.4389 107.4324 108.5791 112.5078 105.8443 112.0064 104.9493 110.5347 105.2236 113.6265 112.4424 109.6396 114.2413 107.8561 108.865 109.4299 108.6418 107.609 127.2779 106.7177 126.0035 104.1685 115.8849 139.9466 120.0496 127.2038 112.7467 117.4176 119.2291 123.3533 128.0972 116.258 115.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 13 13 13 27 27 27 28 28 28 13 16 6 6 6 16 16 16 6 6 13 13 5 5 29 29 29 30 30 30 20 20 16 16 20 20 19 19 32 32 33 33 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 22 22 22 2 2 2 12 12 12 24 24 24 5 5 8 8 16 16 19 19 16 16 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 13 13 13 14 14 14 11 11 11 12 12 12 6 6 13 13 13 13 13 13 16 16 16 16 18 18 15 15 15 15 15 15 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 5 11 23 12 15 24 12 13 21 11 14 22 18 18 2 11 23 2 11 23 8 17 8 17 1 17 14 25 26 14 25 26 5 17 9 31 10 17 8 31 9 17 9 17 4 14 22 4 14 22 4 14 22 2 5 23 2 5 23 2 5 23 2 15 24 2 15 24 2 15 24 7 25 26 7 25 26 7 25 26 18 19 18 19 1 6 1 6 9 10 9 -118.9956 4.0436 125.3683 -23.7258 99.1602 -142.5523 33.0177 -84.3207 155.061 179.7526 -68.279 59.1592 -176.8731 -0.4979 72.5244 -47.5082 -170.1392 -103.2115 136.756 14.125 -179.6969 0.6244 -3.6329 176.6885 -179.797 0.1715 65.8084 -172.2981 -55.8142 -62.0767 59.8167 176.3006 -179.5932 0.0264 0.1043 -179.9408 179.8805 -0.1294 -0.0527 179.9921 -0.0634 179.947 -179.9583 0.0521 -34.9672 -153.8052 84.431 88.201 -30.637 -152.4008 -154.7688 86.3932 -35.3706 139.7591 -98.4842 20.609 16.895 138.6516 -102.2552 -101.0923 20.6643 139.7575 -78.3018 160.8291 35.5477 33.7201 -87.1489 147.5697 155.3163 34.4472 -90.8342 55.194 -65.8316 176.9394 172.8735 51.8479 -65.3811 -60.3621 178.6123 61.3833 -0.4813 179.4947 179.8348 -0.1893 -179.841 0.1933 0.1926 -179.7731 0.2339 -179.7767 -179.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.0493999999998 AuxInfo=1/0/N:15,20,14,17,12,11,18,19,16,13,1,7,10,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:33BrOOONN2NN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s4s11;s2s5s11;s2s12;s7s14;s5s8;s16;s1s6s17;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s7;s7;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.428029 0.000000 6.705961 3.594523 0.000000 8.028859 3.049302 2.717523 0.000000 3.933251 2.372774 3.181695 4.345202 0.000000 2.827611 2.715997 4.192174 5.212176 1.347523 0.000000 6.140907 2.850054 5.766540 4.788499 4.689358 4.225531 0.000000 5.304015 4.319454 3.516544 5.205536 2.421762 3.557705 6.986762 0.000000 4.935206 6.275427 5.656479 7.596885 4.024554 4.571458 8.638264 2.439322 0.000000 3.396050 6.873962 6.964648 8.851053 4.638648 4.472358 8.636436 4.234995 2.381170 0.000000 5.941181 2.368320 1.412987 2.403980 2.501989 3.260476 4.365943 3.799889 5.901375 6.834651 0.000000 7.004462 2.380637 2.443899 1.427577 3.665068 4.265719 3.796214 5.069228 7.289314 8.212091 1.516026 0.000000 5.234592 1.440544 2.431771 2.907654 1.461083 2.429065 4.116422 3.050560 5.160619 6.065555 1.521090 2.351490 0.000000 6.464005 1.446535 3.636498 2.401895 3.526511 3.802294 2.426082 5.391429 7.471496 8.103381 2.368846 1.525448 2.347493 0.000000 6.199756 2.407960 4.547558 3.721625 4.144100 3.933331 1.440348 6.332471 8.153073 8.389866 3.183412 2.540604 3.358804 1.522280 0.000000 4.039650 3.629529 3.605964 5.207457 1.365004 2.266602 6.040209 1.342568 2.679222 3.675914 3.427591 4.739304 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2.184411 1.348044 4.837224 3.590683 3.838473 3.289690 4.234345 5.336814 3.578292 4.991228 4.704013 2.260724 1.431514 0.000000 3.750218 5.680182 6.491713 7.986369 3.592455 3.741134 6.918527 2.867770 1.373180 1.368634 6.003164 7.244566 4.949634 6.892004 6.970547 2.430726 1.433965 2.692213 0.000000 5.723709 5.219598 5.925480 7.200360 3.605321 4.530589 7.289264 1.362760 1.369587 3.592437 5.707018 6.881392 4.444758 6.631002 7.215243 2.264657 2.726278 4.102342 2.356551 0.000000 4.942371 3.039794 2.054750 3.324452 2.545940 2.482396 4.371881 4.740993 6.439932 6.757565 1.101316 2.199449 2.192576 2.904232 3.174490 3.823349 4.431056 3.713625 5.806799 5.938806 0.000000 6.935617 3.366587 3.000672 2.131986 4.427381 4.488802 4.158281 6.488138 8.500672 8.974656 2.223450 1.107591 3.404110 2.213533 2.713852 5.774769 6.568608 5.829573 7.968137 7.811540 2.444178 0.000000 6.101766 2.102323 2.607207 3.188210 2.058431 3.358519 4.981156 2.656897 5.034666 6.341834 2.227440 3.074143 1.103079 3.185045 4.317013 2.625566 3.988332 4.230941 5.035914 4.013189 3.040134 4.110683 0.000000 7.283692 2.080939 4.483821 2.667837 4.366466 4.746238 2.812736 5.983950 8.067973 8.805227 3.371097 2.212370 3.252005 1.107318 2.192592 5.499404 6.435187 5.967090 7.716692 7.271523 3.964272 2.795692 3.794834 0.000000 4.657842 2.801221 4.330992 4.218951 3.332871 2.714544 2.091977 5.722459 7.183388 7.128765 2.936850 2.777434 3.157138 2.188343 1.105250 4.630785 4.944411 3.895874 6.354739 6.853816 2.522298 2.817544 4.245617 3.101718 0.000000 6.360705 3.453910 5.118597 4.089826 4.833036 4.456669 2.107289 7.075531 8.752281 8.838769 3.828020 2.871398 4.231548 2.180429 1.108416 6.147384 6.624262 5.653992 8.020196 8.286573 3.717007 2.594526 5.189855 2.520621 1.786445 0.000000 7.479142 3.751137 0.997117 2.007653 3.999574 4.787290 6.129664 5.074378 7.298328 8.377980 1.974828 2.474802 2.870302 3.742189 4.914370 4.892771 6.033045 5.895425 7.177390 6.345579 2.835610 3.047769 2.730872 4.301939 4.811930 5.313097 0.000000 8.681334 3.596005 3.565124 0.987197 5.312401 5.924961 5.198635 6.680882 9.026771 10.038058 3.277407 2.046373 3.891315 2.797913 4.094531 6.428741 7.573267 7.223381 8.838977 8.037534 4.134676 2.418900 4.036011 2.582286 4.626704 4.102972 2.917754 0.000000 6.545833 3.386331 6.468196 5.260915 5.073951 4.870617 1.025905 6.851483 8.335679 8.500279 5.073200 4.309068 4.676313 2.862835 2.108668 6.072023 6.503911 5.782779 7.711731 7.906994 5.165508 4.567816 5.483526 2.722226 2.983310 2.434430 6.596781 5.233753 0.000000 5.029909 2.683036 5.836053 5.287791 3.712199 3.426060 1.025592 5.472867 6.737583 6.807079 4.416455 4.191091 3.721402 2.807779 2.085590 4.580773 4.866273 4.179809 6.047447 6.434039 4.386221 4.645094 4.578849 3.181245 2.413590 2.982787 6.153544 5.566298 1.694079 0.000000 6.809608 5.892499 6.510406 7.688162 4.526523 5.559936 8.126355 2.091098 2.090244 4.432441 6.430680 7.551745 5.160785 7.333975 8.056052 3.258895 3.819765 5.192998 3.323743 1.093879 6.782011 8.532317 4.541298 7.878047 7.775608 9.119526 6.811155 8.497641 8.667426 7.273067 0.000000 4.572677 7.673045 8.443839 10.033007 5.610585 5.545300 8.595913 4.760891 2.498012 1.019010 7.995829 9.250679 6.995179 8.859538 8.788914 4.483767 3.367476 4.298393 2.053389 3.862272 7.699867 9.921827 7.079176 9.679594 8.121940 9.817095 9.166139 10.886253 9.388035 7.697681 4.505668 0.000000 2.863728 6.971804 7.776918 9.342133 4.886575 4.414167 7.470306 4.877637 3.282111 1.018370 7.162967 8.360330 6.346434 7.956347 7.640400 4.113288 2.708973 3.070189 2.089511 4.437089 6.676362 8.890104 6.695952 8.853138 6.868268 8.597843 8.589282 10.170681 8.343300 6.660271 5.351694 1.769943 0.000000 0.3746868 0.1804755 0.1418611 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 9463 LenP2D= 30823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.29D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 220 220 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -954.893280930839 -954.452918144892 0.440362785946 -954.984541497118 -0.531623352226 -955.168320052679 -0.183778555561 -955.166127652343 0.002192400336 -955.175356659715 -0.009229007372 -955.182685239248 -0.007328579533 -955.182932934472 -0.000247695224 -955.182969065806 -0.000036131333 -955.182979622640 -0.000010556834 -955.182980785944 -0.000001163305 -955.182981127285 -0.000000341341 -955.182981139063 -0.000000011778 -955.182981141268 -0.000000002205 -955.182981141703 -0.000000000435 -955.182981141699 0.000000000005 -955.182981141695 0.000000000004 -955.182981142 17 9.436616260899e+02 -5.435882234634e+03 1.932967453841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.37526958e-01 3.11282215e-03 -2.29458493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 8 8 8 7 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 1 -0.003664116 -0.021643419 0.004511241 -0.013864966 -0.008598545 -0.018718565 -0.013709065 0.006210858 0.025155781 -0.014026893 0.029763725 -0.007970385 0.033971883 0.026470717 -0.010246770 0.000329619 -0.031368539 0.010378376 0.002427189 -0.020928127 -0.011252046 0.001278041 0.014532290 -0.004293605 -0.014256815 0.000475600 0.001333703 0.020931505 0.024585709 -0.006303369 0.002839698 0.006566796 0.001347681 0.014677020 -0.016230537 0.002341855 -0.011974932 -0.005311555 -0.013100289 0.013644543 -0.000339219 0.022092747 0.002155981 0.003558912 0.004167733 0.022215142 0.016765043 -0.005849032 -0.005061863 -0.023572193 0.005160926 -0.002792536 -0.013149834 0.003068089 -0.049926861 -0.023228159 0.007648710 -0.001296381 0.018212860 -0.004153448 -0.002176266 -0.000506585 0.002924667 0.002469588 -0.008037178 0.009425266 -0.003802540 0.009653629 0.001377853 0.006282470 -0.000667649 -0.004943949 -0.004897532 0.001187754 0.004860852 0.007419257 0.001175495 0.004104357 0.004603204 0.014011777 -0.010577099 0.012288743 0.005079499 -0.006635470 0.011551222 -0.003617889 -0.005143087 -0.011631465 -0.005487887 -0.000154698 -0.002414200 0.006347121 -0.001221982 -0.005410098 0.004297395 -0.000494094 0.001821426 -0.006207866 0.001158054 0.049926861 0.012870649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.219244003640 -955.219269734576 -0.000025730936 -955.219268610488 0.000001124088 -955.219270310344 -0.000001699857 -955.219270347726 -0.000000037382 -955.219270379118 -0.000000031392 -955.219270381353 -0.000000002235 -955.219270381532 -0.000000000179 -955.219270381525 0.000000000007 -955.219270382 9 9.422195442231e+02 -5.387794924381e+03 1.910122612524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792703 -18.776659 -18.762537 -14.090804 -14.055932 -14.040460 -14.012447 -14.007483 -13.971145 -10.015307 -9.999636 -9.998661 -9.993531 -9.977833 -9.973875 -9.969316 -9.962224 -9.944747 -9.926866 -0.998670 -0.971993 -0.944764 -0.931115 -0.921533 -0.875528 -0.819899 -0.804593 -0.799025 -0.759103 -0.744042 -0.719364 -0.681465 -0.630962 -0.620305 -0.598679 -0.574894 -0.553485 -0.545408 -0.526665 -0.509299 -0.496191 -0.485095 -0.470128 -0.469738 -0.446055 -0.440429 -0.433825 -0.418887 -0.405460 -0.400611 -0.397945 -0.394604 -0.383160 -0.374481 -0.368100 -0.358693 -0.337660 -0.323795 -0.318505 -0.307087 -0.297389 -0.283433 -0.283151 -0.276930 -0.262748 -0.253566 -0.253011 -0.248339 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-0.12496 -0.10662 0.09241 0.02855 0.77058 0.13459 0.06846 0.01974 -0.51507 -0.23290 0.16638 -0.41414 -0.05213 0.00453 -0.00227 -0.53147 -0.02963 -0.00681 0.00251 -0.00911 -0.02736 -0.01260 -0.00969 0.00531 0.00033 -0.02284 -0.03145 -0.01166 0.00785 -0.01222 0.01403 -0.00063 0.00233 0.00184 -0.00020 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21537 0.79263 1.34502 1.04263 1.27316 0.51886 0.26756 0.46183 0.02318 0.01513 0.01570 1.13244 0.85928 0.95045 0.91502 1.01056 1.25404 1.13194 0.22682 0.40925 0.35526 1.13234 0.85945 0.94586 0.91381 1.24377 0.97720 1.22273 0.46444 0.23206 0.44792 1.13230 0.85954 0.93678 0.92207 1.07874 1.07419 1.29687 0.31218 0.38418 0.49196 1.15927 0.83088 0.83614 0.71298 0.99875 0.97358 1.08016 0.12989 0.15522 0.30366 1.16000 0.83001 0.90144 0.83748 1.07657 0.84336 0.91541 0.12658 0.06974 0.22797 1.15931 0.83117 0.83689 0.74307 0.95284 1.15480 0.96906 0.14343 0.51382 0.22118 1.15975 0.83031 0.88654 0.75077 1.00601 1.00992 0.91578 0.06232 0.20159 0.21649 1.15972 0.83039 0.88426 0.73146 1.12247 0.90375 0.91372 0.29228 0.01829 0.22376 1.15907 0.83131 0.82184 0.74485 0.98635 1.03676 1.12991 0.21421 0.26457 0.41883 1.17441 0.81401 0.74169 0.56536 0.86944 0.80210 0.89108 0.03041 0.11658 0.16333 1.17445 0.81407 0.74380 0.57465 0.89706 0.74789 0.90388 0.18011 0.02155 0.10383 1.17447 0.81398 0.75314 0.57170 0.78732 0.89675 0.84515 0.01155 0.14673 0.08234 1.17451 0.81393 0.74930 0.54575 0.75173 0.90449 0.87621 0.07345 0.03811 0.14547 1.17432 0.81428 0.72993 0.62706 0.94815 0.82232 0.86415 0.25032 0.07754 0.13260 1.17430 0.81407 0.77281 0.22751 0.85039 0.89336 0.84407 0.00529 0.09477 0.13092 1.17416 0.81398 0.74306 0.42315 0.91183 0.88284 0.88066 -0.04930 -0.04134 0.11381 1.17436 0.81405 0.73561 0.77764 0.87690 0.81918 0.85691 0.15851 -0.00600 0.17286 1.17443 0.81402 0.77767 0.25691 0.89488 0.84277 0.80323 0.10499 0.01147 0.12651 1.17449 0.81421 0.78546 0.46738 0.85065 0.88984 0.80906 0.19397 0.17231 0.18875 0.51410 0.19206 0.51461 0.25412 0.50847 0.21498 0.51568 0.25948 0.51224 0.23765 0.51400 0.27625 0.47083 0.15613 0.48312 0.15673 0.50413 0.23967 0.49827 0.21113 0.51481 0.23543 0.48498 0.17606 0.48643 0.18239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O N 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 H 0.028923 -0.245065 -0.439568 -0.488814 -0.180545 0.011440 -0.525563 -0.039474 -0.080094 -0.607699 -0.168414 -0.161288 -0.083123 -0.072954 -0.440668 0.192489 0.147160 -0.380018 0.193135 -0.346107 0.293837 0.231270 0.276549 0.224842 0.250117 0.209747 0.373040 0.360144 0.256208 0.290596 0.249757 0.338964 0.331177 0.00000 6.81381344e-01 -5.62932399e-01 -1.44035313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7319 -1.4308 -0.3661 2.2761 -84.9455 -133.4795 -132.0036 15.5390 -6.3430 -2.7587 31.8640 -16.6699 -15.1941 15.5390 -6.3430 -2.7587 94.7354 98.3943 -84.9434 -33.0115 -0.6200 -16.8693 8.2274 2.4908 -31.4835 8.5274 -4289.6295 -2278.1507 -959.0831 114.8001 -204.7528 -168.9375 127.9731 -80.3249 169.9421 -1192.9646 -1076.8105 -516.0837 29.5128 -52.5475 -162.7784 0 -955.2192704 9.089E-9 3.819E-5 23.6901189,-12.3936901,-11.2964289,11.5528467,-4.7158815,-2.0510471 C01 [X(C10H13Br1N6O3)] 0.6813813 -0.5629324 -0.1440353 @ -0.000002635 0.000012668 -0.000002590 0.000013394 -0.000060789 -0.000018878 -0.000028799 0.000037446 -0.000048209 0.000026815 0.000071425 0.000062932 -0.000063273 0.000101698 -0.000030302 0.000038245 -0.000008782 0.000029851 0.000058057 0.000058511 0.000105882 -0.000020473 0.000006575 -0.000000904 0.000009079 -0.000009487 -0.000007559 -0.000005737 -0.000010175 0.000007203 0.000038473 -0.000022021 -0.000017645 -0.000052258 -0.000106392 -0.000009050 -0.000037906 -0.000044401 0.000019584 0.000007694 0.000089433 0.000036402 -0.000020424 -0.000130442 -0.000108198 0.000044965 -0.000055572 -0.000002715 -0.000051334 0.000073849 0.000010321 0.000044545 -0.000045646 -0.000022242 0.000031400 -0.000000069 -0.000010181 -0.000004209 0.000027645 0.000032545 0.000018393 -0.000020571 0.000011467 0.000002715 0.000009615 -0.000000518 0.000012556 0.000008373 0.000016391 -0.000012009 -0.000001358 -0.000010910 -0.000017932 0.000026101 -0.000005127 -0.000003095 -0.000000830 0.000032595 0.000020315 0.000005066 0.000015017 -0.000015361 -0.000016476 -0.000038761 -0.000020663 0.000012471 -0.000040300 -0.000015301 -0.000019187 -0.000002160 0.000003407 -0.000004428 -0.000007425 0.000001032 0.000007454 0.000000216 0.000000323 0.000008297 0.000003270 332.0493999999998 AuxInfo=1/0/N:15,20,14,17,12,11,18,19,16,13,1,7,10,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:33BrOOONN2NN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s4s11;s2s5s11;s2s12;s7s14;s5s8;s16;s1s6s17;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s7;s7;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000132663 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13BrN6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.0493999999998 0 1 AuxInfo=1/0/N:15,20,14,17,12,11,18,19,16,13,1,7,10,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:33BrOOONN2NN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s4s11;s2s5s11;s2s12;s7s14;s5s8;s16;s1s6s17;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s7;s7;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10366.inp" -scrdir="/scratch/" chk=000132663-Freq.chk nprocshared=8 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 000132663 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 79 16 16 16 14 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 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000254 0.000066 0.084970 0.019322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.2334967793 227 527 227 73 73 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.0493999999998 AuxInfo=1/0/N:15,20,14,17,12,11,18,19,16,13,1,7,10,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:33BrOOONN2NN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s4s11;s2s5s11;s2s12;s7s14;s5s8;s16;s1s6s17;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s7;s7;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.795601 0.000000 6.601916 3.639695 0.000000 7.946047 3.070677 2.610207 0.000000 4.047162 2.410701 3.378454 4.477926 0.000000 2.858660 3.103561 4.020315 5.153394 1.406388 0.000000 5.564084 2.969573 5.864595 5.050403 4.284363 3.921118 0.000000 5.442023 3.943921 4.688696 5.842981 2.464884 3.629013 6.242115 0.000000 5.104108 5.992286 6.741245 8.174235 4.102226 4.648989 7.638193 2.456834 0.000000 3.616017 6.827991 7.626195 9.191493 4.731266 4.558873 7.673687 4.234440 2.342987 0.000000 5.716557 2.449418 1.445500 2.384175 2.518527 2.987696 4.428533 4.405962 6.424726 7.103507 0.000000 6.685451 2.406057 2.502475 1.474561 3.653366 4.003076 3.903720 5.535532 7.659808 8.340531 1.553389 0.000000 5.336140 1.472413 2.519306 3.062083 1.462651 2.494319 4.062145 3.108961 5.240200 6.153622 1.565440 2.446778 0.000000 6.304663 1.494927 3.707963 2.519392 3.443666 3.720269 2.541577 5.333508 7.344133 7.951591 2.432709 1.538684 2.416482 0.000000 5.588814 2.507976 4.646197 3.881505 3.824350 3.516597 1.469316 6.028744 7.674436 7.825661 3.241543 2.590357 3.326427 1.556509 0.000000 4.160442 3.432426 4.311771 5.577397 1.387358 2.308481 5.329048 1.363562 2.732119 3.719115 3.752108 4.942739 2.558295 4.685958 5.097472 0.000000 3.023438 4.442351 5.314097 6.731592 2.264077 2.314898 5.662041 2.492977 2.421757 2.467278 4.676945 5.886187 3.695719 5.550896 5.591456 1.434097 0.000000 1.934639 4.202812 5.089022 6.427941 2.184411 1.348044 4.837224 3.590682 3.838473 3.289689 4.234345 5.336814 3.578292 4.991227 4.704013 2.260724 1.431513 0.000000 3.750218 5.680181 6.491713 7.986368 3.592455 3.741134 6.918527 2.867770 1.373180 1.368634 6.003163 7.244566 4.949633 6.892004 6.970546 2.430726 1.433965 2.692212 0.000000 5.723710 5.219598 5.925480 7.200360 3.605321 4.530589 7.289263 1.362760 1.369587 3.592437 5.707018 6.881392 4.444758 6.631002 7.215243 2.264657 2.726278 4.102342 2.356551 0.000000 4.942371 3.039794 2.054750 3.324452 2.545941 2.482396 4.371881 4.740993 6.439932 6.757565 1.101316 2.199449 2.192576 2.904232 3.174489 3.823349 4.431056 3.713625 5.806798 5.938806 0.000000 6.935617 3.366587 3.000673 2.131986 4.427382 4.488802 4.158280 6.488138 8.500672 8.974656 2.223450 1.107590 3.404110 2.213533 2.713851 5.774769 6.568608 5.829573 7.968137 7.811540 2.444179 0.000000 6.101766 2.102323 2.607207 3.188209 2.058431 3.358519 4.981156 2.656898 5.034667 6.341834 2.227440 3.074143 1.103079 3.185045 4.317012 2.625567 3.988333 4.230941 5.035914 4.013190 3.040135 4.110683 0.000000 7.283692 2.080940 4.483821 2.667837 4.366466 4.746238 2.812736 5.983950 8.067974 8.805227 3.371096 2.212370 3.252006 1.107319 2.192592 5.499405 6.435187 5.967090 7.716692 7.271523 3.964273 2.795691 3.794834 0.000000 4.657842 2.801221 4.330992 4.218950 3.332871 2.714544 2.091977 5.722459 7.183388 7.128765 2.936850 2.777434 3.157138 2.188343 1.105250 4.630786 4.944411 3.895874 6.354739 6.853816 2.522298 2.817544 4.245617 3.101718 0.000000 6.360705 3.453911 5.118598 4.089826 4.833037 4.456669 2.107289 7.075531 8.752281 8.838769 3.828020 2.871398 4.231549 2.180430 1.108417 6.147385 6.624262 5.653992 8.020196 8.286573 3.717007 2.594525 5.189855 2.520621 1.786445 0.000000 7.479142 3.751137 0.997117 2.007653 3.999574 4.787290 6.129663 5.074378 7.298328 8.377980 1.974829 2.474801 2.870303 3.742189 4.914370 4.892771 6.033045 5.895425 7.177390 6.345579 2.835611 3.047770 2.730872 4.301939 4.811930 5.313098 0.000000 8.681334 3.596005 3.565124 0.987197 5.312401 5.924961 5.198636 6.680882 9.026771 10.038058 3.277407 2.046374 3.891315 2.797913 4.094531 6.428741 7.573267 7.223381 8.838977 8.037535 4.134676 2.418901 4.036011 2.582286 4.626705 4.102972 2.917754 0.000000 6.545833 3.386331 6.468196 5.260915 5.073951 4.870617 1.025906 6.851483 8.335679 8.500279 5.073200 4.309068 4.676313 2.862835 2.108668 6.072023 6.503911 5.782779 7.711731 7.906994 5.165508 4.567815 5.483526 2.722226 2.983310 2.434430 6.596781 5.233754 0.000000 5.029909 2.683036 5.836053 5.287790 3.712198 3.426059 1.025592 5.472867 6.737582 6.807078 4.416454 4.191092 3.721401 2.807779 2.085590 4.580773 4.866273 4.179809 6.047446 6.434039 4.386221 4.645094 4.578849 3.181245 2.413591 2.982788 6.153544 5.566299 1.694079 0.000000 6.809607 5.892499 6.510406 7.688162 4.526522 5.559936 8.126354 2.091098 2.090243 4.432440 6.430680 7.551745 5.160785 7.333976 8.056051 3.258895 3.819765 5.192997 3.323742 1.093878 6.782011 8.532317 4.541298 7.878048 7.775608 9.119526 6.811155 8.497641 8.667426 7.273066 0.000000 4.572677 7.673045 8.443840 10.033006 5.610585 5.545301 8.595912 4.760891 2.498012 1.019011 7.995830 9.250680 6.995179 8.859538 8.788914 4.483766 3.367476 4.298393 2.053389 3.862272 7.699868 9.921828 7.079177 9.679594 8.121940 9.817095 9.166139 10.886254 9.388034 7.697680 4.505668 0.000000 2.863729 6.971803 7.776919 9.342132 4.886575 4.414168 7.470306 4.877637 3.282111 1.018369 7.162967 8.360331 6.346434 7.956347 7.640400 4.113288 2.708973 3.070189 2.089510 4.437089 6.676362 8.890105 6.695952 8.853139 6.868268 8.597844 8.589282 10.170681 8.343300 6.660271 5.351693 1.769943 0.000000 C10H13BrN6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.0493999999998 AuxInfo=1/0/N:15,20,14,17,12,11,18,19,16,13,1,7,10,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:33BrOOONN2NN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s4s11;s2s5s11;s2s12;s7s14;s5s8;s16;s1s6s17;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s7;s7;s20;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3746868 0.1804755 0.1418611 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= 10585 NPrTT= 54072 LenC2= 9463 LenP2D= 30823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.29D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -954.945717605240 -954.496437532997 0.449280072243 -955.029275591318 -0.532838058321 -955.203531639178 -0.174256047861 -955.202516260648 0.001015378531 -955.216892954280 -0.014376693632 -955.218720867195 -0.001827912915 -955.219144368663 -0.000423501469 -955.219261736550 -0.000117367887 -955.219284866660 -0.000023130110 -955.219287818985 -0.000002952325 -955.219288544430 -0.000000725445 -955.219288583359 -0.000000038929 -955.219288592636 -0.000000009277 -955.219288593521 -0.000000000885 -955.219288593569 -0.000000000048 -955.219288593632 -0.000000000063 -955.219288594 17 9.422192821100e+02 -5.387794221140e+03 1.910122153657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340951196. IVT= 176753 IEndB= 176753 NGot= 2818572288 MDV= 2483547155 LenX= 2483547155 LenY= 2483495185 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784469. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.84D+02 1.55D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.95D+02 2.95D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.02D+00 1.91D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.59D-04 3.20D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.51D-07 6.45D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.94D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.98D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.275 -1.069 194.964 1.882 10.508 107.366 428.783 -19.244 369.774 4.019 37.334 175.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.800S 2017-07-13T07:29:58.000+02:00 -18.79270 -18.77668 -18.76254 -14.09081 -14.05594 -14.04046 -14.01245 -14.00748 -13.97115 -10.01531 -9.99965 -9.99866 -9.99354 -9.97784 -9.97387 -9.96932 -9.96223 -9.94475 -9.92687 -0.99868 -0.97200 -0.94477 -0.93112 -0.92153 -0.87553 -0.81990 -0.80459 -0.79903 -0.75911 -0.74405 -0.71937 -0.68147 -0.63096 -0.62031 -0.59868 -0.57490 -0.55349 -0.54541 -0.52667 -0.50930 -0.49619 -0.48510 -0.47013 -0.46974 -0.44606 -0.44044 -0.43383 -0.41889 -0.40546 -0.40061 -0.39795 -0.39461 -0.38316 -0.37448 -0.36810 -0.35870 -0.33766 -0.32380 -0.31851 -0.30709 -0.29740 -0.28344 -0.28316 -0.27694 -0.26275 -0.25357 -0.25302 -0.24835 -0.22994 -0.22480 -0.21700 -0.20986 -0.17542 -0.08501 -0.06439 -0.05117 -0.02306 0.00298 0.02328 0.03832 0.04593 0.05139 0.05791 0.06523 0.07517 0.08052 0.08678 0.09268 0.10098 0.10575 0.11237 0.11656 0.12654 0.13733 0.13846 0.14563 0.14863 0.15267 0.15650 0.17554 0.17856 0.18904 0.19815 0.20773 0.21444 0.22009 0.22614 0.23722 0.24125 0.24672 0.24912 0.26012 0.26268 0.26978 0.27802 0.28893 0.30574 0.30917 0.31092 0.32682 0.32882 0.34148 0.34692 0.35151 0.35475 0.36393 0.36657 0.37188 0.38272 0.38952 0.39622 0.40186 0.41079 0.41172 0.41781 0.43797 0.44381 0.45251 0.45407 0.46464 0.47599 0.48975 0.49571 0.50057 0.50440 0.51856 0.53001 0.53775 0.56502 0.57645 0.58241 0.59956 0.60544 0.61977 0.62709 0.64372 0.65360 0.66421 0.69202 0.70196 0.71297 0.71458 0.72473 0.73432 0.77998 0.78626 0.79860 0.82242 0.83630 0.84825 0.85999 0.87519 0.89300 0.90496 0.92769 0.93526 0.94374 0.96127 0.98733 0.99358 1.00461 1.01414 1.02150 1.03836 1.04505 1.05269 1.06699 1.09037 1.10067 1.13045 1.14077 1.15927 1.17588 1.20973 1.23261 1.24573 1.31178 1.32908 1.35029 1.44081 1.45423 1.47148 1.48173 1.56122 1.66103 1.75729 1.82738 8.34503 22.30913 22.41289 22.46625 22.52133 22.54883 22.56378 22.58142 22.62918 22.63824 22.70146 31.43826 31.45791 31.47803 31.50423 31.52880 31.54771 41.48526 41.54049 41.54830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O N 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 H 0.028923 -0.244923 -0.439555 -0.488806 -0.180301 0.011432 -0.525562 -0.039325 -0.080017 -0.607661 -0.168382 -0.161202 -0.083551 -0.073262 -0.440430 0.192157 0.147186 -0.380073 0.193043 -0.346103 0.293882 0.231252 0.276693 0.224900 0.250064 0.209733 0.373043 0.360145 0.256211 0.290587 0.249749 0.338969 0.331184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O N N N N N N C C C C C C C C C C 0.028923 -0.244923 -0.066512 -0.128661 -0.180301 0.011432 0.021236 -0.039325 -0.080017 0.062492 0.125500 0.070050 0.193142 0.151638 0.019367 0.192157 0.147186 -0.380073 0.193043 -0.096354 0.00000 -4.75819472e-01 -6.69772224e-01 3.56418922e-01 2.33274743e+02 -1.06884248e+00 1.94964003e+02 1.88180373e+00 1.05079157e+01 1.07365786e+02 -6.9228 -3.2312 -0.0005 0.0003 0.0003 6.5208 22.6626 32.9548 48.6388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5302 32.8761 48.6254 73.6510 83.8303 89.0116 117.2901 129.2141 161.3183 178.8784 193.5394 206.1801 221.0399 243.7905 273.1586 285.9544 293.0569 311.8643 332.8265 346.5822 379.0104 429.1622 492.4118 516.1198 516.8909 519.2163 549.9293 561.4606 563.9910 570.2805 632.7986 644.1232 659.1841 662.4908 674.1342 695.0648 732.2963 786.0084 803.4886 833.4663 853.0128 899.2235 913.8440 935.9317 940.9270 957.0831 961.8398 1000.1159 1022.4361 1043.8042 1048.1692 1067.9865 1096.5023 1106.9951 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