Gaussian 09 GINC-KIMIK2026 CBGUSER 000178449 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.96259999999984 0 1 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5826.inp" -scrdir="/scratch/" chk=000178449.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 000178449 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 11 12 12 12 15 16 16 16 17 17 18 19 19 19 13 14 9 25 10 14 16 11 17 13 14 15 18 9 11 12 20 10 21 13 15 22 23 24 26 27 28 29 18 30 19 31 32 33 1.8831 1.9036 1.4295 0.9727 1.3439 1.3672 1.4453 1.3333 1.3478 1.3724 1.3144 1.3477 1.3479 1.5492 1.5207 1.5371 1.0931 1.5167 1.0943 1.3473 1.3616 1.0948 1.096 1.0958 1.0825 1.0928 1.0933 1.0898 1.3775 1.0838 1.4888 1.0946 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 14 11 13 15 9 9 9 11 11 12 3 3 3 8 8 10 4 4 9 5 5 8 8 8 8 22 22 23 1 1 6 2 2 4 7 7 11 4 4 4 27 27 28 5 5 18 7 7 17 18 18 18 31 31 32 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 25 14 16 16 17 14 18 11 12 20 12 20 20 8 10 21 10 21 21 9 13 13 8 15 15 22 23 24 23 24 24 6 10 10 4 6 6 11 26 26 27 28 29 28 29 29 18 30 30 17 19 19 31 32 33 32 33 33 108.1557 105.9384 127.5492 126.5124 114.8514 104.7576 116.0622 112.5473 111.2556 109.9638 110.4035 108.4401 103.8391 109.4676 107.1272 105.9894 113.1051 109.3018 111.568 121.545 107.6654 130.7896 116.3009 124.345 119.3541 111.3672 110.8697 111.4024 107.4673 107.9784 107.5747 122.6893 127.4755 109.8352 125.4353 122.7613 111.8034 120.8077 115.5547 123.6376 108.3784 108.4088 111.3933 110.7281 109.1218 108.8152 121.9613 115.6161 122.4226 121.9723 117.519 120.5087 110.3674 111.0381 110.3743 107.9609 109.0532 107.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 14 14 16 16 10 10 16 16 10 10 10 14 14 14 17 17 11 11 14 14 13 13 18 18 15 15 11 11 11 12 12 12 20 20 20 9 9 12 12 20 20 9 9 9 11 11 11 20 20 20 3 3 8 8 21 21 4 4 9 9 5 5 8 8 5 5 30 30 7 7 7 17 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 18 18 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 11 11 17 17 13 13 14 14 15 15 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 8 10 21 9 13 9 13 2 6 2 6 27 28 29 27 28 29 8 15 18 30 1 10 2 4 11 26 17 19 3 10 21 3 10 21 3 10 21 5 15 5 15 5 15 22 23 24 22 23 24 22 23 24 4 13 4 13 4 13 1 6 1 6 7 26 7 26 7 19 7 19 31 32 33 31 32 33 54.2153 -68.7723 171.9892 -179.9974 -0.0112 -0.0037 179.9826 -179.9955 -0.0204 0.0107 179.9858 -62.478 57.7637 177.4634 117.5145 -122.2438 -2.5441 -179.9803 -0.0157 0.0164 -179.9635 179.9821 -0.0487 -179.982 0.0421 0.0036 179.9618 -0.0026 -179.9731 176.708 -63.9251 61.0268 52.1988 171.5657 -63.4824 -62.2808 57.0861 -177.9619 -60.103 119.9306 64.8737 -115.0928 178.0179 -1.9486 -62.056 178.3331 58.5633 172.235 52.6241 -67.1456 56.1816 -63.4294 176.8009 -115.7505 64.2668 123.544 -56.4387 -0.1716 179.8457 -179.9951 0.0376 -0.0106 -179.9779 0.0061 -179.9487 179.9696 0.0149 -0.008 179.9617 179.9705 -0.0598 -119.7459 -0.0618 119.6347 60.2831 179.9672 -60.3363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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= 9870 NPrTT= 49239 LenC2= 9223 LenP2D= 30245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 9.56D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00253 0.00300 0.00540 0.00907 0.00937 0.01012 0.01600 0.01663 0.01684 0.01794 0.02313 0.02382 0.02395 0.02465 0.02544 0.02545 0.02646 0.02876 0.04261 0.04333 0.04946 0.05435 0.05555 0.05632 0.05703 0.05885 0.07286 0.07462 0.07637 0.07842 0.08335 0.15026 0.15874 0.15992 0.16001 0.16002 0.16002 0.16007 0.16043 0.16070 0.16132 0.16348 0.16387 0.17049 0.18127 0.18271 0.18757 0.19370 0.20711 0.22715 0.23077 0.23886 0.24519 0.24993 0.25008 0.25050 0.25133 0.25338 0.25970 0.27010 0.29028 0.30354 0.30853 0.33560 0.34091 0.34165 0.34193 0.34262 0.34288 0.34298 0.34358 0.34446 0.34531 0.34583 0.34814 0.35207 0.35608 0.35775 0.39015 0.40714 0.45276 0.46334 0.47575 0.51397 0.51937 0.52889 0.53064 0.54551 0.55289 0.56590 0.59281 0.61560 RFO step: Lambda=-2.70718750D-07. 1 2 3 0.00174652 0.00000142 0.00000000 0.00000100 0.00000043 0.00000043 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 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 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 3.65845 3.63413 2.79579 1.87780 2.67402 2.63260 2.78148 2.59725 2.57410 2.61371 2.53255 2.57766 2.59236 2.95179 2.87008 2.93258 2.09302 2.84915 2.08160 2.64865 2.68008 2.08441 2.08703 2.08893 2.07079 2.08397 2.08602 2.07967 2.68762 2.07123 2.85457 2.08960 2.08020 2.08959 1.89222 1.85879 2.18798 2.23639 2.04716 1.81797 2.04622 1.94886 1.91526 1.89106 1.92257 1.88643 1.89853 1.93189 1.94099 1.80689 1.98519 1.87628 1.91285 2.15899 1.81407 2.30833 2.06299 2.09007 2.12922 1.91658 1.93685 1.92429 1.90268 1.89392 1.88871 2.10990 2.20695 1.96558 2.14915 2.16569 1.96833 2.14695 2.02979 2.10644 1.90592 1.92843 1.89997 1.91815 1.91191 1.89930 2.14478 2.03475 2.10366 2.09080 2.05883 2.13353 1.94393 1.90845 1.94478 1.89580 1.87218 1.89736 1.27946 -0.94516 -2.99781 3.09230 0.00803 -0.04222 -3.12649 3.12973 -0.00644 -0.01920 3.12781 -0.87416 1.23759 -2.96085 2.27605 -1.89538 0.18937 -3.08060 0.01615 0.00745 -3.13462 -3.09850 0.00375 -3.13433 0.00178 0.01009 -3.12781 0.01363 -3.13464 -3.13411 -0.93398 1.18712 1.01215 -3.07091 -0.94981 -1.05851 1.14162 -3.02046 -0.75470 2.43281 1.37804 -1.71764 -2.83305 0.35446 -0.90873 -3.01354 1.17723 -3.06119 1.11718 -0.97523 1.15731 -0.94750 -3.03991 -1.98393 1.08247 2.10394 -1.11285 0.00331 3.06971 3.09212 -0.00750 0.01497 -3.08465 -0.02598 3.11176 3.06900 -0.07644 -0.02329 3.12527 3.11880 -0.01583 -2.09542 -0.00001 2.09788 1.03933 3.13474 -1.05055 -0.00004 0.00000 -0.00004 -0.00006 -0.00001 -0.00014 -0.00003 0.00001 -0.00004 -0.00007 -0.00004 0.00003 -0.00008 0.00005 -0.00008 0.00001 0.00000 -0.00003 -0.00005 -0.00011 -0.00016 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00008 0.00004 0.00004 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00006 -0.00006 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00020 -0.00004 0.00009 -0.00006 -0.00005 0.00007 -0.00012 -0.00011 -0.00003 -0.00005 -0.00004 0.00033 -0.00003 -0.00023 -0.00001 -0.00010 -0.00006 -0.00013 -0.00009 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00000 -0.00002 -0.00001 -0.00020 -0.00002 -0.00023 0.00025 -0.00003 0.00001 0.00002 -0.00013 -0.00033 -0.00002 0.00030 0.00004 0.00015 -0.00001 0.00015 -0.00005 0.00012 -0.00029 0.00005 -0.00012 -0.00003 0.00015 -0.00027 0.00001 0.00029 -0.00017 0.00016 0.00000 -0.00016 0.00016 0.00001 0.00013 -0.00017 0.00005 -0.00004 0.00005 -0.00001 0.00000 0.00005 -0.00005 0.00012 -0.00006 0.00004 -0.00020 0.00010 0.00000 0.00003 0.00006 -0.00009 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00109 -0.00136 -0.00145 0.00019 0.00003 0.00074 0.00058 -0.00022 -0.00026 -0.00079 -0.00083 -0.00139 -0.00160 -0.00160 -0.00071 -0.00093 -0.00093 -0.00051 0.00003 0.00007 -0.00035 -0.00069 -0.00035 0.00033 0.00037 0.00010 0.00012 0.00000 0.00011 0.00064 0.00093 0.00087 0.00059 0.00087 0.00081 0.00060 0.00089 0.00083 -0.00109 -0.00163 -0.00140 -0.00194 -0.00102 -0.00156 0.00049 0.00070 0.00058 0.00068 0.00089 0.00077 0.00037 0.00057 0.00045 -0.00018 0.00002 -0.00038 -0.00019 -0.00013 0.00006 0.00057 0.00020 0.00040 0.00004 -0.00012 -0.00014 0.00042 0.00040 -0.00009 -0.00020 0.00035 0.00023 -0.00016 -0.00014 -0.00013 -0.00005 -0.00003 -0.00001 -0.00009 -0.00002 -0.00004 -0.00004 0.00002 -0.00020 -0.00005 0.00003 -0.00001 -0.00008 -0.00004 0.00010 -0.00010 0.00015 -0.00022 0.00016 0.00001 0.00000 -0.00006 -0.00009 -0.00023 0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00022 -0.00002 0.00013 -0.00011 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00010 0.00010 0.00016 -0.00015 -0.00020 -0.00019 0.00035 -0.00007 0.00008 0.00010 -0.00004 0.00001 0.00001 -0.00017 0.00008 0.00007 0.00002 0.00005 0.00011 -0.00010 0.00004 -0.00013 0.00020 -0.00017 -0.00003 0.00002 -0.00004 0.00003 -0.00004 -0.00009 0.00013 -0.00021 0.00015 0.00002 0.00022 -0.00017 -0.00002 -0.00005 0.00002 0.00004 0.00005 0.00008 -0.00013 0.00002 0.00007 -0.00003 -0.00005 0.00006 -0.00007 -0.00010 0.00030 0.00008 -0.00027 0.00001 0.00042 0.00070 0.00016 -0.00031 -0.00056 -0.00103 0.00152 0.00176 0.00184 0.00237 0.00260 0.00268 0.00035 -0.00019 -0.00012 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0.00036 -0.00015 0.00021 0.00011 -0.00025 0.00020 -0.00012 0.00034 -0.00035 0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00008 -0.00009 0.00009 0.00006 0.00002 -0.00007 -0.00002 -0.00002 0.00007 -0.00005 0.00002 0.00005 -0.00007 0.00002 0.00008 -0.00005 -0.00004 0.00004 -0.00006 -0.00118 -0.00105 -0.00137 -0.00008 0.00004 0.00116 0.00128 -0.00006 -0.00057 -0.00135 -0.00186 0.00013 0.00016 0.00023 0.00165 0.00168 0.00175 -0.00015 -0.00016 -0.00005 0.00015 -0.00117 -0.00082 0.00033 0.00085 -0.00012 -0.00017 -0.00009 -0.00003 0.00123 0.00104 0.00111 0.00106 0.00087 0.00094 0.00134 0.00115 0.00122 -0.00224 -0.00223 -0.00251 -0.00250 -0.00216 -0.00215 -0.00001 0.00027 0.00021 0.00011 0.00040 0.00033 -0.00037 -0.00008 -0.00015 -0.00171 -0.00188 -0.00143 -0.00160 -0.00130 -0.00146 0.00088 0.00049 0.00102 0.00064 0.00025 0.00031 0.00023 0.00028 0.00018 0.00012 -0.00003 -0.00009 -0.00051 -0.00049 -0.00054 -0.00045 -0.00043 -0.00048 3.65834 3.63412 2.79555 1.87771 2.67414 2.63234 2.78137 2.59735 2.57398 2.61352 2.53248 2.57771 2.59223 2.95227 2.86983 2.93250 2.09301 2.84905 2.08148 2.64842 2.67977 2.08445 2.08706 2.08888 2.07075 2.08396 2.08604 2.07966 2.68763 2.07123 2.85449 2.08958 2.08019 2.08958 1.89224 1.85875 2.18788 2.23652 2.04711 1.81800 2.04623 1.94874 1.91489 1.89095 1.92296 1.88664 1.89853 1.93168 1.94094 1.80718 1.98524 1.87607 1.91300 2.15884 1.81405 2.30849 2.06254 2.09016 2.12958 1.91642 1.93706 1.92440 1.90243 1.89412 1.88860 2.11024 2.20660 1.96560 2.14913 2.16570 1.96834 2.14691 2.02975 2.10652 1.90583 1.92852 1.90004 1.91817 1.91184 1.89929 2.14476 2.03482 2.10360 2.09082 2.05888 2.13346 1.94396 1.90852 1.94473 1.89576 1.87222 1.89730 1.27827 -0.94621 -2.99918 3.09222 0.00807 -0.04105 -3.12521 3.12967 -0.00702 -0.02055 3.12595 -0.87403 1.23775 -2.96062 2.27771 -1.89370 0.19112 -3.08075 0.01599 0.00740 -3.13447 -3.09967 0.00292 -3.13400 0.00263 0.00997 -3.12798 0.01354 -3.13467 -3.13288 -0.93295 1.18822 1.01321 -3.07004 -0.94887 -1.05717 1.14277 -3.01925 -0.75693 2.43058 1.37553 -1.72014 -2.83521 0.35231 -0.90874 -3.01328 1.17744 -3.06108 1.11757 -0.97489 1.15695 -0.94759 -3.04006 -1.98564 1.08059 2.10251 -1.11445 0.00201 3.06824 3.09299 -0.00701 0.01599 -3.08401 -0.02573 3.11206 3.06923 -0.07616 -0.02310 3.12539 3.11877 -0.01592 -2.09593 -0.00050 2.09734 1.03889 3.13431 -1.05104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000029 0.007161 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417730e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 11 12 12 12 15 16 16 16 17 17 18 19 19 19 13 14 9 25 10 14 16 11 17 13 14 15 18 9 11 12 20 10 21 13 15 22 23 24 26 27 28 29 18 30 19 31 32 33 1.936 1.9231 1.4795 0.9937 1.415 1.3931 1.4719 1.3744 1.3622 1.3831 1.3402 1.364 1.3718 1.562 1.5188 1.5519 1.1076 1.5077 1.1015 1.4016 1.4182 1.103 1.1044 1.1054 1.0958 1.1028 1.1039 1.1005 1.4222 1.096 1.5106 1.1058 1.1008 1.1058 -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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 10 14 11 13 15 9 9 9 11 11 12 3 3 3 8 8 10 4 4 9 5 5 8 8 8 8 22 22 23 1 1 6 2 2 4 7 7 11 4 4 4 27 27 28 5 5 18 7 7 17 18 18 18 31 31 32 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 25 14 16 16 17 14 18 11 12 20 12 20 20 8 10 21 10 21 21 9 13 13 8 15 15 22 23 24 23 24 24 6 10 10 4 6 6 11 26 26 27 28 29 28 29 29 18 30 30 17 19 19 31 32 33 32 33 33 108.4163 106.5009 125.3622 128.1354 117.2937 104.1622 117.2396 111.6614 109.7363 108.3498 110.1549 108.0848 108.7776 110.6889 111.2103 103.527 113.743 107.5032 109.5984 123.7011 103.9387 132.2574 118.2005 119.7524 121.9951 109.8117 110.9735 110.2534 109.0158 108.5136 108.2153 120.8883 126.4489 112.6192 123.1374 124.0851 112.7768 123.0109 116.2985 120.6902 109.2013 110.4906 108.8603 109.902 109.5443 108.8221 122.887 116.5823 120.5306 119.7943 117.9622 122.2424 111.3792 109.3461 111.4278 108.6215 107.2683 108.7106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 14 14 16 16 10 10 16 16 10 10 10 14 14 14 17 17 11 11 14 14 13 13 18 18 15 15 11 11 11 12 12 12 20 20 20 9 9 12 12 20 20 9 9 9 11 11 11 20 20 20 3 3 8 8 21 21 4 4 9 9 5 5 8 8 5 5 30 30 7 7 7 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 18 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 11 11 17 17 13 13 14 14 15 15 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 8 10 21 9 13 9 13 2 6 2 6 27 28 29 27 28 29 8 15 18 30 1 10 2 4 11 26 17 19 3 10 21 3 10 21 3 10 21 5 15 5 15 5 15 22 23 24 22 23 24 22 23 24 4 13 4 13 4 13 1 6 1 6 7 26 7 26 7 19 7 19 31 32 33 31 32 73.3075 -54.1536 -171.7621 177.1759 0.4601 -2.4188 -179.1345 179.3203 -0.3691 -1.1 179.2106 -50.0859 70.9087 -169.6442 130.4082 -108.5972 10.85 -176.5052 0.925 0.4269 -179.6004 -177.5311 0.2148 -179.5837 0.1022 0.578 -179.2104 0.7807 -179.6015 -179.5714 -53.5133 68.0168 57.9918 -175.9501 -54.42 -60.6481 65.41 -173.0599 -43.241 139.3896 78.9557 -98.4137 -162.3217 20.309 -52.0662 -172.6634 67.4506 -175.3933 64.0096 -55.8765 66.3091 -54.288 -174.174 -113.6707 62.021 120.5468 -63.7616 0.1896 175.8812 177.1653 -0.4298 0.8575 -176.7377 -1.4888 178.2907 175.8408 -4.3797 -1.3342 179.065 178.6941 -0.9068 -120.0585 -0.0003 120.1998 59.5494 179.6075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.96259999999984 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.694426 0.000000 3.549422 6.138317 0.000000 4.014450 2.917345 3.392891 0.000000 5.506461 6.383276 4.308090 3.985631 0.000000 2.867304 2.838897 4.280608 2.220812 5.393835 0.000000 5.427746 6.743608 6.000448 5.114359 2.804687 5.506265 0.000000 3.548897 6.377862 2.433056 3.625244 2.426279 4.455564 3.740362 0.000000 3.501033 5.391449 1.429521 2.497912 3.015059 3.716434 4.726061 1.549216 0.000000 2.906649 4.018638 2.370887 1.343940 3.670054 2.225649 4.732399 2.558277 1.516747 0.000000 4.347961 6.240364 3.791302 3.785973 1.333304 4.704854 2.355895 1.520664 2.553265 3.104125 0.000000 4.685000 7.786830 2.858868 4.933057 3.008327 5.914309 4.651067 1.537088 2.547406 3.905263 2.510941 0.000000 1.883139 3.978840 3.104380 2.172609 4.623102 1.372428 4.981077 3.239281 2.604917 1.347272 3.775379 4.644392 0.000000 3.946921 1.903586 4.365433 1.367231 5.035949 1.314422 5.550453 4.586629 3.621135 2.164405 4.668237 6.010592 2.128452 0.000000 4.278088 6.422997 4.766312 4.393904 2.383328 4.758406 1.347745 2.489279 3.590376 3.729302 1.361638 3.514893 3.976916 4.940115 0.000000 5.368236 3.353514 3.946164 1.445273 3.890898 3.612085 5.551960 4.187269 3.021830 2.502500 4.170911 5.250137 3.583120 2.511890 5.005627 0.000000 6.411745 6.678011 5.610533 4.729162 1.347816 6.033207 2.383421 3.648528 4.262157 4.646212 2.259378 4.237880 5.477090 5.602922 2.669776 4.531684 0.000000 6.378672 6.849778 6.328187 5.235431 2.383202 6.082894 1.347921 4.158267 4.966974 5.096197 2.637649 4.913106 5.629120 5.836786 2.286830 5.314121 1.377488 0.000000 7.694458 7.587551 7.788426 6.396790 3.740359 7.182089 2.426476 5.647029 6.406286 6.429440 4.126387 6.350469 6.907273 6.866822 3.648588 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21259 0.80632 1.37447 1.16523 1.14075 0.53723 0.36640 0.33156 0.01941 0.02240 0.01582 1.21521 0.79062 1.31343 0.98224 1.37306 0.49081 0.21025 0.51178 0.01421 0.01597 0.02095 1.13228 0.85950 0.94250 0.91017 1.22356 1.12750 1.11563 0.42811 0.34749 0.31356 1.15912 0.83096 0.83486 0.67107 1.09438 1.01867 1.01761 0.29692 0.08295 0.09656 1.15973 0.83023 0.88778 0.75520 0.89788 0.91801 1.12583 0.11336 0.10212 0.20588 1.15968 0.83037 0.88025 0.73960 0.95664 0.92666 1.06818 0.24781 -0.05820 0.15128 1.15978 0.83024 0.89536 0.74458 0.88773 0.91186 1.12506 0.11967 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0.52057 0.19785 0.51313 0.25047 0.51382 0.26343 0.51230 0.24928 0.49475 0.16283 0.52013 0.20910 0.51250 0.21965 0.51278 0.22675 0.51010 0.24138 0.52130 0.21945 0.51095 0.25831 0.50841 0.23051 0.51087 0.25715 -3.5003 0.4445 3.4483 4.9336 -135.5672 -126.0860 -133.1656 -3.6420 3.4538 14.6612 -3.9610 5.5203 -1.5593 -3.6420 3.4538 14.6612 -199.9722 -32.2202 67.6926 -53.3167 2.8666 52.6454 -41.4690 -12.5698 7.4936 13.1958 -4553.4892 -2690.2225 -1314.1348 -268.5939 107.7749 -145.6463 -49.7390 120.2273 -73.3535 -1177.5832 -1046.3501 -693.7293 28.3629 24.5632 -54.2854 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 0 375.96259999999984 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.782557 0.000000 3.684112 6.300122 0.000000 4.117123 2.927134 3.548261 0.000000 5.408133 5.815780 4.341049 3.495282 0.000000 2.900039 2.895360 4.437613 2.276488 4.958976 0.000000 5.752372 7.112509 6.220683 5.403851 2.844011 5.853777 0.000000 3.766024 6.477386 2.502324 3.698371 2.483653 4.585490 3.834590 0.000000 3.592917 5.478951 1.479469 2.577408 2.923498 3.795708 4.918981 1.562019 0.000000 2.989420 4.111524 2.464961 1.415033 3.269855 2.317040 4.952796 2.570903 1.507705 0.000000 4.438672 6.204729 3.848753 3.737007 1.374406 4.683407 2.445378 1.518779 2.549110 3.005246 0.000000 5.044857 7.822429 2.951558 4.946697 3.196791 6.067531 4.613086 1.551854 2.546626 3.913172 2.517765 0.000000 1.935969 4.025470 3.247942 2.218628 4.275103 1.383115 5.265656 3.360088 2.660785 1.401604 3.744410 4.816175 0.000000 4.009841 1.923101 4.523416 1.393110 4.527205 1.340169 5.894126 4.688740 3.703034 2.250087 4.631325 6.082429 2.148511 0.000000 4.653653 6.825617 4.978517 4.723014 2.415579 5.161444 1.364041 2.569176 3.782805 3.984940 1.418239 3.456806 4.322454 5.328070 0.000000 5.494532 3.383808 4.083114 1.471897 3.426634 3.699374 5.823312 4.228926 3.104351 2.565071 4.136541 5.163714 3.652418 2.576764 5.292099 0.000000 6.341860 6.107652 5.685741 4.317976 1.362157 5.632465 2.417338 3.724521 4.243672 4.346320 2.336969 4.379249 5.181808 5.133896 2.702983 4.145916 0.000000 6.520041 6.775707 6.521556 5.229468 2.445824 6.071704 1.371820 4.281955 5.104265 5.104190 2.764789 4.987571 5.645916 5.807581 2.335692 5.331123 1.422229 0.000000 7.844392 7.522173 8.009426 6.418798 3.830253 7.184806 2.471237 5.792001 6.573983 6.471305 4.275307 6.435123 6.942109 6.857283 3.714989 6.412308 2.568442 1.510573 0.000000 3.016742 6.774629 2.741488 4.163238 3.363981 4.489921 4.007789 1.107576 2.180810 2.853325 2.139575 2.177504 3.177843 4.904683 2.648239 4.977129 4.467790 4.751492 6.235400 0.000000 4.661938 5.555775 2.040731 2.665989 2.706354 4.423815 5.196904 2.165239 1.101534 2.144923 2.829772 2.700966 3.500175 4.001615 4.219776 2.619393 4.013320 5.111061 6.517844 3.070489 0.000000 5.065042 8.191190 2.521472 5.278449 4.143713 6.322219 5.643520 2.187515 2.716757 4.165833 3.472316 1.103021 5.013659 6.403552 4.417775 5.535102 5.396922 6.055944 7.518629 2.551585 2.929430 0.000000 5.477106 8.629385 3.921807 5.827673 3.657394 6.762380 4.411636 2.203380 3.515183 4.755440 2.812626 1.104407 5.499343 6.880950 3.326849 6.104591 4.627718 4.961367 6.334979 2.491505 3.753019 1.797278 0.000000 5.876932 7.850167 3.409110 4.996605 2.920871 6.470995 4.785201 2.194966 2.851174 4.223028 2.736844 1.105415 5.335810 6.257280 3.836411 4.893016 4.042905 4.862657 6.233996 3.096411 2.556469 1.792463 1.790221 0.000000 2.917500 6.408675 0.993687 3.844523 4.859665 4.189050 6.363500 2.780820 2.026111 2.604369 4.147843 3.415841 2.936005 4.563768 5.070946 4.665271 6.161133 6.835273 8.327218 2.613719 2.870756 2.959710 4.223911 4.092764 0.000000 4.269124 7.371009 5.094365 5.281158 3.410728 5.348636 2.094255 2.804922 4.123856 4.334586 2.190584 3.647336 4.410968 5.766367 1.095816 6.043120 3.798636 3.314611 4.564718 2.442021 4.765726 4.463803 3.342349 4.284676 4.995431 0.000000 5.757012 4.218956 4.150084 2.109578 2.517637 4.307889 5.105942 3.768538 2.964118 2.813405 3.458571 4.558961 4.042163 3.320701 4.653228 1.102789 3.212558 4.504583 5.597379 4.662512 2.302330 5.087904 5.431214 4.147355 4.825101 5.513807 0.000000 5.840400 3.997304 3.842607 2.126628 4.124000 4.261480 6.694730 4.554161 3.220905 2.964456 4.765681 5.278466 4.106447 3.222315 6.037225 1.103875 4.991915 6.244085 7.374975 5.322941 2.588301 5.454622 6.310689 4.961108 4.521755 6.728822 1.806510 0.000000 6.211941 2.811157 5.148037 2.103538 4.102094 3.995800 6.296570 5.219346 4.166953 3.432939 4.934441 6.198359 4.293347 2.696054 5.958671 1.100512 4.527330 5.659893 6.539956 5.933612 3.709954 6.619391 7.098830 5.887605 5.676338 6.758894 1.799800 1.792637 0.000000 7.196470 6.124542 6.282958 4.604734 2.095941 6.147345 3.411003 4.578211 4.858943 4.916703 3.318352 5.127040 5.848060 5.435230 3.798950 4.106175 1.096048 2.192675 2.804872 5.416882 4.419057 6.098514 5.460403 4.603646 6.855739 4.894529 3.133384 4.929213 4.295565 0.000000 8.057362 6.970059 8.333562 6.278565 4.193169 7.008980 3.211844 6.298850 6.862777 6.552742 4.795290 7.088997 6.977309 6.574395 4.371149 6.223018 2.897185 2.173099 1.105767 6.764976 6.770842 8.141123 7.121882 6.859322 8.655066 5.246555 5.509201 7.240920 6.167492 2.866404 0.000000 8.019444 8.147478 8.561076 7.106902 4.589334 7.593312 2.524404 6.243094 7.165909 7.034612 4.755738 6.904534 7.338073 7.434304 3.885509 7.269105 3.458680 2.143661 1.100794 6.519164 7.244167 7.984416 6.666439 6.838621 8.777223 4.524191 6.503517 8.248926 7.424538 3.858933 1.792156 0.000000 8.690644 8.276551 8.480475 7.061096 4.188946 8.058697 3.213189 6.262382 7.067743 7.135435 4.785284 6.675818 7.753818 7.636593 4.368964 6.862190 2.902082 2.173702 1.105762 6.814612 6.874685 7.771594 6.534353 6.326168 8.891055 5.249830 5.946674 7.752581 6.995462 2.883891 1.780828 1.793153 0.000000 0.2339156 0.1832195 0.1320651 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= 215 215 215 216 216 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= 9870 NPrTT= 49239 LenC2= 9193 LenP2D= 30046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -785.318414591753 -785.277381085863 0.041033505890 -785.527655907485 -0.250274821622 -785.581361077295 -0.053705169810 -785.597994146102 -0.016633068807 -785.601849896561 -0.003855750459 -785.602060440497 -0.000210543936 -785.602102758044 -0.000042317547 -785.602107919108 -0.000005161064 -785.602108357065 -0.000000437957 -785.602108457479 -0.000000100414 -785.602108465701 -0.000000008222 -785.602108466269 -0.000000000568 -785.602108466357 -0.000000000089 -785.602108466352 0.000000000005 -785.602108466364 -0.000000000011 -785.602108466 16 7.658145986198e+02 -4.620057784907e+03 1.668368879389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063481. IVT= 166456 IEndB= 166456 NGot= 939524096 MDV= 643857436 LenX= 643857436 LenY= 643808595 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.37714304e+00 1.74880523e-01 1.35666928e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003426548 -0.011701325 -0.016157764 0.001899894 0.007768512 0.004285500 0.012184381 -0.020363596 0.024307273 0.011341115 0.041826406 0.022353736 -0.004848865 0.007479297 0.023978536 0.013212468 0.001173619 -0.029884721 -0.003737273 0.004405702 -0.018493587 -0.011875112 -0.002668628 0.002844917 -0.002440662 0.009417944 -0.016013031 -0.051711095 -0.055814958 0.032188393 0.048255834 -0.047798423 0.012408177 -0.002352711 -0.002302195 0.007012510 0.015056442 0.011117484 -0.028529616 0.012162200 0.021939965 -0.004122612 -0.013174101 0.015285873 -0.033540481 -0.005815327 -0.006215269 0.006944801 0.005047482 -0.007457866 0.030530470 -0.019833668 0.021617104 -0.016981887 -0.005337733 0.006242959 -0.003468324 0.006161067 0.004612629 -0.008642120 -0.002290776 0.001213548 0.003531786 0.004566882 -0.003312633 0.000601438 -0.005047430 -0.000328091 -0.003888718 -0.001543209 0.001124829 0.005533638 0.006813401 -0.007508099 -0.014950056 0.005518739 -0.004818350 -0.004816648 -0.006751458 0.000061506 0.006319437 -0.000579922 -0.002392216 0.008027863 0.003429260 0.005607389 -0.001464837 -0.004919773 0.004757296 0.005194568 -0.000917406 0.006452761 0.004635086 0.000723812 -0.000441121 -0.004157880 -0.006623003 0.001017944 0.004414152 0.055814958 0.015914169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.632108725008 -785.632127046472 -0.000018321464 -785.632126862203 0.000000184269 -785.632127293987 -0.000000431784 -785.632127334963 -0.000000040975 -785.632127346419 -0.000000011456 -785.632127346647 -0.000000000229 -785.632127346683 -0.000000000036 -785.632127346710 -0.000000000027 -785.632127347 9 7.643346991637e+02 -4.576883391826e+03 1.647839602938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063481. IVT= 166456 IEndB= 166456 NGot= 939524096 MDV= 643857436 LenX= 643857436 LenY= 643808595 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= 24310 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 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 -18.772634 -14.090012 -14.031871 -14.025371 -14.017630 -10.014605 -9.982646 -9.979754 -9.968923 -9.966917 -9.964089 -9.959711 -9.955715 -9.952346 -9.930250 -9.906737 -9.894182 -0.973496 -0.940479 -0.917056 -0.850642 -0.847644 -0.789109 -0.764735 -0.758877 -0.723510 -0.700900 -0.670379 -0.653752 -0.625252 -0.612695 -0.587052 -0.559852 -0.538402 -0.537207 -0.491601 -0.489416 -0.464428 -0.449932 -0.443471 -0.437816 -0.424344 -0.416375 -0.411756 -0.402749 -0.389609 -0.383948 -0.377725 -0.374289 -0.369817 -0.361067 -0.355771 -0.341165 -0.335145 -0.319722 -0.310161 -0.303422 -0.296806 -0.282046 -0.279353 -0.267364 -0.260601 -0.253888 -0.252175 -0.248155 -0.236787 -0.210396 -0.207244 -0.097792 -0.072957 -0.069718 -0.044801 -0.042417 -0.010302 0.028295 0.034312 0.039062 0.044543 0.046970 0.050686 0.058825 0.068561 0.078141 0.087269 0.095971 0.097523 0.103095 0.109166 0.113865 0.121761 0.131393 0.135314 0.142751 0.146232 0.153308 0.159312 0.165524 0.166618 0.170539 0.173431 0.178498 0.196671 0.198188 0.206198 0.220418 0.224203 0.226392 0.232992 0.244608 0.247972 0.252096 0.259546 0.261919 0.274885 0.278130 0.288038 0.297327 0.314759 0.318289 0.320809 0.323404 0.337788 0.342773 0.350882 0.357920 0.363251 0.365664 0.367111 0.381505 0.386711 0.394346 0.399905 0.407566 0.419433 0.425831 0.434521 0.440002 0.446679 0.450175 0.460617 0.468155 0.471189 0.479116 0.487240 0.496804 0.517096 0.521287 0.525615 0.542920 0.547891 0.554452 0.572160 0.586193 0.607306 0.622442 0.627047 0.634533 0.639534 0.654322 0.669892 0.685251 0.716358 0.738669 0.762035 0.785054 0.798312 0.805903 0.831931 0.860176 0.875217 0.889835 0.902452 0.907689 0.920247 0.928440 0.947959 0.978004 0.996446 1.025574 1.048494 1.051006 1.062217 1.070442 1.088588 1.100781 1.111566 1.115795 1.142594 1.146637 1.183619 1.206207 1.246812 1.250875 1.285267 1.351200 1.382828 1.411513 1.458975 1.480723 1.562380 1.700024 7.926815 8.676671 22.344692 22.378452 22.414043 22.445026 22.541727 22.579515 22.590477 22.630309 22.644809 22.652688 22.665032 22.690783 31.466447 31.490660 31.535482 31.551156 41.511252 29.118045 22.045303 22.045592 22.046015 22.046134 15.957269 15.955580 15.958917 15.956438 15.954616 15.954759 15.954337 15.953817 15.956630 15.956586 15.955440 15.956371 1.792277 2.490570 1.788042 2.002015 2.080406 0.871397 0.777412 1.427770 1.589433 1.564373 1.611406 1.561205 1.608661 1.655497 1.596800 1.547323 1.596805 1.594199 1.448029 1.408498 1.176922 1.280241 1.462701 1.313320 1.276845 1.248958 1.174402 1.191815 1.150670 1.098994 1.194159 1.205441 1.328259 1.219309 1.276038 1.358853 1.271058 1.145638 1.151208 1.500294 1.607449 1.036746 0.784038 0.932046 1.913359 1.472634 1.426779 1.852619 2.049305 1.687141 1.596138 1.829382 1.552625 1.603354 1.729501 1.677603 1.847300 0.949820 0.590588 0.488605 1.005956 0.645016 1.083720 0.416124 1.070257 1.373325 1.064295 1.128285 1.192603 1.265652 1.257888 1.276815 1.405873 1.179381 1.272440 1.386836 1.401763 1.215704 1.269752 1.660508 1.551557 1.270663 1.397676 1.253758 1.255897 1.288776 1.375201 1.636421 1.563523 1.639948 1.434562 1.413428 1.643504 1.492160 1.604672 1.451262 1.761773 1.600620 1.614079 1.488984 1.476879 1.731797 1.373870 1.779455 1.561768 1.779347 1.745706 1.685383 2.150359 1.937877 1.799312 2.343936 2.137071 2.122011 1.911658 2.041631 2.197458 1.872182 1.967518 1.818574 1.638261 1.792901 1.644480 1.912409 1.538609 2.031034 1.922859 2.364875 2.924240 2.095236 2.494848 2.274894 3.027978 2.000299 2.095550 2.254064 2.024652 2.154584 1.919764 2.201696 2.119313 2.236679 2.040168 2.089030 2.151811 2.237642 2.483836 2.563899 2.648224 2.597716 2.763715 2.687461 2.653044 2.911405 3.018108 2.874985 2.691626 2.726756 2.784366 2.625310 2.768389 2.754504 2.840020 2.665179 2.753790 2.703811 2.730078 2.715116 2.681469 2.808179 2.847292 2.784392 2.707218 2.687231 2.829103 2.987203 2.725523 3.110149 3.627833 3.719431 3.445097 4.233536 3.949798 4.909804 3.483041 3.638614 57.405578 57.409745 57.396430 57.405497 57.393132 57.406412 57.402953 57.382908 57.395245 57.394477 57.388577 57.381563 80.067353 80.069529 80.065991 80.067377 105.847571 7.643346991637D+02 PT4198S 2017-09-13T18:28:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Br O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.007820 0.061469 -0.400293 -0.103095 0.003996 0.097728 0.009763 -0.255393 -0.287377 0.627221 0.273403 -0.720337 -0.497234 -0.257838 -0.489228 -0.654419 -0.455818 0.237744 -0.779719 0.229374 0.281586 0.236401 0.222745 0.238416 0.342419 0.270763 0.267849 0.260470 0.248524 0.259256 0.230749 0.261071 0.231982 0.00000 -10.01461 -9.98265 -9.97975 -9.96892 -9.96692 -9.96409 -9.95971 -9.95572 -9.95235 -9.93025 -9.90674 -9.89418 -0.97350 -0.94048 -0.91706 -0.85064 -0.84764 -0.78911 -0.76473 -0.75888 -0.72351 -0.70090 -0.67038 -0.65375 -0.62525 -0.61270 -0.58705 -0.55985 -0.53840 -0.53721 -0.49160 -0.48942 -0.46443 -0.44993 -0.44347 -0.43782 -0.42434 -0.41638 -0.41176 -0.40275 -0.38961 -0.38395 -0.37772 -0.37429 -0.36982 -0.36107 -0.35577 -0.34116 -0.33514 -0.31972 -0.31016 -0.30342 -0.29681 -0.28205 -0.27935 -0.26736 -0.26060 -0.25389 -0.25218 -0.24816 -0.23679 -0.21040 -0.20724 -0.09779 -0.07296 -0.06972 -0.04480 -0.04242 -0.01030 0.02829 0.03431 0.03906 0.04454 0.04697 0.05069 0.05883 0.06856 0.07814 0.08727 0.09597 0.09752 0.10309 0.10917 0.11386 0.12176 0.13139 0.13531 0.14275 0.14623 0.15331 0.15931 0.16552 0.16662 0.17054 0.17343 0.17850 0.19667 0.19819 0.20620 0.22042 0.22420 0.22639 0.23299 0.24461 0.24797 0.25210 0.25955 0.26192 0.27489 0.27813 0.28804 0.29733 0.31476 0.31829 0.32081 0.32340 0.33779 0.34277 0.35088 0.35792 0.36325 0.36566 0.36711 0.38150 0.38671 0.39435 0.39990 0.40757 0.41943 0.42583 0.43452 0.44000 0.44668 0.45018 0.46062 0.46815 0.47119 0.47912 0.48724 0.49680 0.51710 0.52129 0.52561 0.54292 0.54789 0.55445 0.57216 0.58619 0.60731 0.62244 0.62705 0.63453 0.63953 0.65432 0.66989 0.68525 0.71636 0.73867 0.76203 0.78505 0.79831 0.80590 0.83193 0.86018 0.87522 0.88984 0.90245 0.90769 0.92025 0.92844 0.94796 0.97800 0.99645 1.02557 1.04849 1.05101 1.06222 1.07044 1.08859 1.10078 1.11157 1.11579 1.14259 1.14664 1.18362 1.20621 1.24681 1.25088 1.28527 1.35120 1.38283 1.41151 1.45897 1.48072 1.56238 1.70002 7.92681 8.67667 22.34469 22.37845 22.41404 22.44503 22.54173 22.57951 22.59048 22.63031 22.64481 22.65269 22.66503 22.69078 31.46645 31.49066 31.53548 31.55116 41.51125 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Br 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0.01971 0.02314 0.01596 1.21603 0.78907 1.32828 0.98111 1.35281 0.50613 0.21486 0.49885 0.01406 0.01492 0.02081 1.13238 0.85942 0.94816 0.91976 1.18043 1.13455 1.11323 0.40589 0.39490 0.32710 1.15924 0.83096 0.83127 0.72052 1.07989 0.99218 0.99690 0.31124 0.11235 0.12350 1.15976 0.83026 0.88334 0.78131 0.93735 0.89645 1.08527 0.20236 0.04240 0.23868 1.15978 0.83030 0.88567 0.76739 0.95301 0.93023 1.03654 0.26227 -0.02472 0.13161 1.15983 0.83023 0.89557 0.76362 0.92920 0.88455 1.08764 0.18481 0.05774 0.21956 1.17431 0.81398 0.72317 0.62387 0.85029 0.86597 0.91514 0.05102 0.05426 0.14442 1.17441 0.81393 0.73301 0.64546 0.82147 0.76862 0.96637 0.05270 0.03160 0.24766 1.17432 0.81405 0.75352 0.29997 0.89163 0.83875 0.85229 0.09901 -0.08232 -0.22456 1.17444 0.81396 0.76950 0.37503 0.83710 0.84825 0.86549 0.07716 -0.03790 -0.02694 1.17424 0.81427 0.72478 0.70634 0.91818 0.88221 0.90618 0.21027 0.17844 0.19819 1.17431 0.81409 0.72390 0.82843 0.89626 0.82917 0.83946 0.24753 0.06570 0.04932 1.17433 0.81437 0.75698 0.50963 0.87525 0.81506 0.85715 0.20342 -0.01338 0.20752 1.17440 0.81406 0.76641 0.52642 0.80970 0.83954 0.94257 0.18391 0.20598 0.20687 1.17421 0.81436 0.73344 0.73915 0.96987 0.97171 0.76236 0.19794 0.20254 0.08301 1.17440 0.81412 0.76745 0.50721 0.81526 0.84143 0.93537 0.17286 0.18591 0.20615 1.17446 0.81415 0.77452 0.33767 0.84037 0.84117 0.86173 0.07010 0.00021 0.04116 1.17418 0.81432 0.72468 0.72726 0.89613 0.89366 0.95055 0.17627 0.16912 0.24390 0.51340 0.25005 0.51613 0.22587 0.50680 0.23795 0.51058 0.26662 0.50902 0.26478 0.48418 0.17336 0.51482 0.23371 0.50335 0.20769 0.50868 0.23416 0.50710 0.25381 0.51591 0.24289 0.50591 0.26031 0.50566 0.23515 0.50602 0.26166 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 Br O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.001463 0.063089 -0.415811 -0.158047 -0.057196 0.067943 -0.012748 -0.216431 -0.255236 0.583350 0.303907 -0.713105 -0.468169 -0.200317 -0.469840 -0.648590 -0.420156 0.244465 -0.770083 0.236554 0.258008 0.255251 0.222797 0.226197 0.342456 0.251465 0.288965 0.257163 0.239090 0.241199 0.233779 0.259188 0.232327 0.00000 -1.35318104e+00 1.22710542e-01 1.39446208e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4394 0.3119 3.5444 4.9487 -137.2758 -125.8457 -131.8667 -5.3651 2.0521 13.7234 -5.6131 5.8171 -0.2040 -5.3651 2.0521 13.7234 -185.9382 -35.5334 65.8836 -64.5452 -4.4378 51.5014 -41.1830 -19.7556 7.3138 16.3208 -4623.0539 -2820.0566 -1400.2741 -295.4358 24.0361 -134.4853 -94.0322 53.4857 -130.6939 -1177.1702 -1063.4428 -715.2130 10.7877 8.3348 -51.6756 0 -785.6321273 4.824E-9 5.354E-5 -4.1731934,4.3248386,-0.1516452,-3.9888147,1.5257028,10.2030192 C01 [X(C12H14Br2N4O1)] -1.353181 0.1227105 1.3944621 @ -0.000037165 0.000013234 0.000037022 -0.000006742 0.000005203 -0.000010555 -0.000007947 0.000007587 -0.000086870 0.000011004 0.000121481 -0.000051193 0.000002521 -0.000001443 0.000036535 0.000056174 -0.000082168 0.000106403 -0.000034476 0.000067759 0.000058535 -0.000095015 0.000086722 -0.000047468 0.000081867 0.000039088 0.000156314 0.000048266 -0.000061113 -0.000149606 -0.000074624 0.000000036 -0.000185096 0.000032838 0.000032186 0.000054887 0.000012371 0.000087846 0.000028772 -0.000147985 -0.000072055 0.000026865 0.000128135 -0.000077870 0.000126989 0.000045308 -0.000037072 -0.000014256 0.000014860 -0.000007834 -0.000007284 0.000016146 -0.000046263 -0.000069362 0.000022141 -0.000018466 0.000024920 0.000011114 -0.000027013 0.000010990 0.000001837 0.000000011 -0.000048058 0.000011531 -0.000010361 -0.000031470 -0.000006981 -0.000020777 0.000005009 -0.000011267 -0.000013093 -0.000016823 -0.000024549 0.000020796 0.000053386 -0.000016529 0.000016261 0.000005528 -0.000001914 0.000000092 -0.000009517 -0.000002700 0.000006952 0.000008573 -0.000005429 -0.000005667 0.000005356 -0.000005771 -0.000007118 -0.000004113 -0.000003333 -0.000009707 -0.000006498 -0.000008793 0.000007464 0.000002821 -0.000004893 -0.000014696 -0.000010733 375.96259999999984 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178449 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14Br2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.96259999999984 0 1 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6547.inp" -scrdir="/scratch/" chk=000178449-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 000178449 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000351 0.000091 0.088137 0.029490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.224491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.0769387693 220 502 220 68 68 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 0 375.96259999999984 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.782557 0.000000 3.684111 6.300122 0.000000 4.117123 2.927134 3.548262 0.000000 5.408133 5.815780 4.341050 3.495281 0.000000 2.900039 2.895360 4.437613 2.276489 4.958976 0.000000 5.752371 7.112508 6.220683 5.403851 2.844011 5.853777 0.000000 3.766023 6.477385 2.502323 3.698370 2.483654 4.585489 3.834590 0.000000 3.592917 5.478951 1.479469 2.577407 2.923498 3.795708 4.918981 1.562018 0.000000 2.989420 4.111523 2.464962 1.415033 3.269855 2.317040 4.952796 2.570902 1.507705 0.000000 4.438672 6.204729 3.848754 3.737007 1.374406 4.683407 2.445379 1.518779 2.549111 3.005246 0.000000 5.044856 7.822428 2.951557 4.946696 3.196791 6.067530 4.613086 1.551854 2.546625 3.913171 2.517765 0.000000 1.935969 4.025470 3.247942 2.218629 4.275104 1.383114 5.265656 3.360088 2.660786 1.401605 3.744410 4.816175 0.000000 4.009841 1.923101 4.523417 1.393110 4.527205 1.340170 5.894126 4.688740 3.703034 2.250087 4.631325 6.082428 2.148511 0.000000 4.653653 6.825617 4.978517 4.723013 2.415579 5.161444 1.364040 2.569176 3.782806 3.984940 1.418239 3.456806 4.322455 5.328070 0.000000 5.494532 3.383808 4.083114 1.471897 3.426633 3.699375 5.823312 4.228925 3.104352 2.565072 4.136541 5.163714 3.652419 2.576764 5.292099 0.000000 6.341860 6.107652 5.685741 4.317976 1.362157 5.632466 2.417338 3.724521 4.243673 4.346320 2.336969 4.379249 5.181809 5.133896 2.702982 4.145916 0.000000 6.520041 6.775708 6.521556 5.229468 2.445824 6.071705 1.371820 4.281955 5.104266 5.104190 2.764789 4.987571 5.645917 5.807582 2.335692 5.331123 1.422229 0.000000 7.844392 7.522173 8.009426 6.418798 3.830254 7.184806 2.471238 5.792002 6.573984 6.471305 4.275307 6.435123 6.942110 6.857284 3.714989 6.412308 2.568443 1.510573 0.000000 3.016741 6.774629 2.741488 4.163237 3.363982 4.489921 4.007789 1.107576 2.180810 2.853325 2.139575 2.177504 3.177843 4.904684 2.648240 4.977130 4.467790 4.751492 6.235400 0.000000 4.661937 5.555774 2.040731 2.665989 2.706354 4.423815 5.196905 2.165238 1.101534 2.144923 2.829772 2.700965 3.500176 4.001615 4.219776 2.619393 4.013320 5.111061 6.517845 3.070489 0.000000 5.065041 8.191190 2.521472 5.278449 4.143713 6.322219 5.643520 2.187515 2.716757 4.165832 3.472316 1.103020 5.013660 6.403553 4.417775 5.535102 5.396922 6.055944 7.518629 2.551585 2.929430 0.000000 5.477105 8.629385 3.921807 5.827672 3.657395 6.762380 4.411636 2.203380 3.515183 4.755439 2.812626 1.104408 5.499343 6.880950 3.326849 6.104591 4.627718 4.961366 6.334980 2.491505 3.753019 1.797278 0.000000 5.876932 7.850167 3.409110 4.996604 2.920871 6.470995 4.785201 2.194966 2.851174 4.223028 2.736843 1.105415 5.335811 6.257280 3.836411 4.893016 4.042905 4.862656 6.233996 3.096411 2.556470 1.792463 1.790221 0.000000 2.917500 6.408675 0.993686 3.844523 4.859665 4.189050 6.363500 2.780819 2.026111 2.604369 4.147844 3.415841 2.936006 4.563769 5.070946 4.665271 6.161134 6.835273 8.327218 2.613719 2.870755 2.959710 4.223910 4.092764 0.000000 4.269124 7.371008 5.094365 5.281158 3.410728 5.348636 2.094255 2.804923 4.123856 4.334586 2.190584 3.647336 4.410968 5.766368 1.095817 6.043120 3.798636 3.314611 4.564719 2.442021 4.765726 4.463803 3.342348 4.284675 4.995431 0.000000 5.757012 4.218955 4.150084 2.109577 2.517636 4.307889 5.105942 3.768537 2.964118 2.813404 3.458571 4.558960 4.042163 3.320701 4.653228 1.102789 3.212558 4.504584 5.597380 4.662512 2.302330 5.087904 5.431214 4.147355 4.825101 5.513807 0.000000 5.840400 3.997303 3.842607 2.126628 4.124000 4.261479 6.694730 4.554161 3.220905 2.964456 4.765681 5.278465 4.106447 3.222314 6.037225 1.103874 4.991915 6.244085 7.374976 5.322941 2.588302 5.454622 6.310689 4.961109 4.521755 6.728822 1.806510 0.000000 6.211941 2.811157 5.148038 2.103538 4.102094 3.995801 6.296570 5.219345 4.166953 3.432939 4.934441 6.198358 4.293348 2.696053 5.958671 1.100512 4.527330 5.659894 6.539957 5.933612 3.709954 6.619391 7.098830 5.887605 5.676338 6.758895 1.799799 1.792636 0.000000 7.196469 6.124542 6.282958 4.604734 2.095941 6.147346 3.411003 4.578211 4.858943 4.916703 3.318352 5.127040 5.848061 5.435230 3.798949 4.106175 1.096048 2.192676 2.804872 5.416882 4.419058 6.098514 5.460402 4.603646 6.855739 4.894529 3.133385 4.929214 4.295566 0.000000 8.057362 6.970059 8.333562 6.278564 4.193169 7.008980 3.211844 6.298850 6.862777 6.552742 4.795290 7.088996 6.977309 6.574395 4.371148 6.223018 2.897184 2.173099 1.105766 6.764975 6.770842 8.141122 7.121882 6.859321 8.655066 5.246554 5.509200 7.240920 6.167492 2.866403 0.000000 8.019443 8.147478 8.561076 7.106901 4.589333 7.593312 2.524404 6.243094 7.165909 7.034612 4.755737 6.904534 7.338073 7.434303 3.885509 7.269105 3.458680 2.143660 1.100794 6.519163 7.244167 7.984415 6.666439 6.838620 8.777223 4.524191 6.503516 8.248926 7.424538 3.858932 1.792155 0.000000 8.690643 8.276550 8.480475 7.061096 4.188946 8.058697 3.213190 6.262382 7.067744 7.135435 4.785284 6.675818 7.753819 7.636593 4.368964 6.862189 2.902082 2.173702 1.105762 6.814612 6.874685 7.771594 6.534353 6.326167 8.891055 5.249830 5.946674 7.752580 6.995462 2.883890 1.780827 1.793153 0.000000 C12H14Br2N4O 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 0 375.96259999999984 AuxInfo=1/0/N:19,12,16,17,15,18,8,11,10,9,13,14,1,2,7,5,6,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.2,17.2/rA:33BrBrONN2N2N2CCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s5s8;s8;s1s6s10;s2s4s6;s7s11;s4;s5;s7s17;s18;s8;s9;s12;s12;s12;s3;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2339156 0.1832195 0.1320651 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= 9870 NPrTT= 49239 LenC2= 9193 LenP2D= 30046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -785.370312614020 -784.981494127639 0.388818486381 -785.459052635076 -0.477558507437 -785.606643240066 -0.147590604990 -785.614142820247 -0.007499580181 -785.630858384219 -0.016715563973 -785.631966692163 -0.001108307943 -785.632108554797 -0.000141862635 -785.632128287798 -0.000019733000 -785.632130755166 -0.000002467369 -785.632131021945 -0.000000266778 -785.632131053965 -0.000000032020 -785.632131056218 -0.000000002254 -785.632131056548 -0.000000000329 -785.632131056573 -0.000000000025 -785.632131056564 0.000000000009 -785.632131057 16 7.643346382069e+02 -4.576883349089e+03 1.647839641056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063841. IVT= 166816 IEndB= 166816 NGot= 939524096 MDV= 643857076 LenX= 643857076 LenY= 643808235 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= 24310 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= 939523542 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907046. 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= 24310 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. 100 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.60D+02 7.44D+00. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D+02 2.46D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.63D-01 1.17D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.47D-04 1.69D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.01D-08 3.03D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.31D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.22D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.088 20.953 223.779 -1.523 -5.325 158.596 265.698 50.389 409.500 -6.442 -33.327 313.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2971.700S 2017-09-13T18:41:42.000+02:00 -18.77263 -14.09000 -14.03187 -14.02537 -14.01763 -10.01459 -9.98263 -9.97976 -9.96893 -9.96693 -9.96408 -9.95971 -9.95572 -9.95235 -9.93027 -9.90674 -9.89420 -0.97348 -0.94048 -0.91706 -0.85064 -0.84764 -0.78910 -0.76473 -0.75888 -0.72351 -0.70090 -0.67038 -0.65375 -0.62525 -0.61270 -0.58705 -0.55985 -0.53840 -0.53720 -0.49160 -0.48941 -0.46444 -0.44993 -0.44347 -0.43782 -0.42434 -0.41638 -0.41176 -0.40275 -0.38961 -0.38394 -0.37772 -0.37429 -0.36982 -0.36107 -0.35577 -0.34117 -0.33515 -0.31973 -0.31016 -0.30342 -0.29680 -0.28204 -0.27934 -0.26737 -0.26060 -0.25388 -0.25217 -0.24815 -0.23678 -0.21040 -0.20724 -0.09779 -0.07295 -0.06971 -0.04480 -0.04241 -0.01030 0.02830 0.03429 0.03902 0.04453 0.04695 0.05065 0.05882 0.06856 0.07814 0.08726 0.09597 0.09752 0.10309 0.10915 0.11385 0.12175 0.13138 0.13531 0.14275 0.14623 0.15330 0.15931 0.16552 0.16663 0.17054 0.17341 0.17850 0.19668 0.19819 0.20620 0.22042 0.22420 0.22640 0.23301 0.24460 0.24798 0.25212 0.25957 0.26191 0.27487 0.27810 0.28806 0.29739 0.31475 0.31829 0.32079 0.32342 0.33778 0.34276 0.35090 0.35793 0.36324 0.36567 0.36712 0.38150 0.38669 0.39435 0.39991 0.40754 0.41944 0.42585 0.43451 0.44000 0.44669 0.45017 0.46063 0.46814 0.47121 0.47913 0.48728 0.49680 0.51710 0.52126 0.52563 0.54293 0.54789 0.55444 0.57215 0.58619 0.60734 0.62240 0.62707 0.63454 0.63954 0.65430 0.66988 0.68526 0.71635 0.73869 0.76203 0.78502 0.79828 0.80588 0.83195 0.86018 0.87522 0.88985 0.90245 0.90768 0.92026 0.92846 0.94799 0.97803 0.99641 1.02557 1.04850 1.05101 1.06220 1.07045 1.08861 1.10078 1.11157 1.11580 1.14262 1.14663 1.18360 1.20620 1.24682 1.25086 1.28526 1.35122 1.38284 1.41147 1.45898 1.48070 1.56240 1.70003 7.92681 8.67667 22.34469 22.37845 22.41406 22.44503 22.54173 22.57950 22.59048 22.63031 22.64481 22.65268 22.66504 22.69077 31.46646 31.49066 31.53548 31.55115 41.51125 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 Br O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.001500 0.062963 -0.415796 -0.157904 -0.057112 0.067890 -0.012665 -0.216903 -0.255148 0.583309 0.303852 -0.713026 -0.468019 -0.200233 -0.469755 -0.648710 -0.420041 0.244272 -0.770032 0.236655 0.258009 0.255254 0.222810 0.226220 0.342450 0.251464 0.288972 0.257172 0.239120 0.241174 0.233768 0.259178 0.232313 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 Br Br O N N N N C C C C C C C C C C C C -0.001500 0.062963 -0.073346 -0.157904 -0.057112 0.067890 -0.012665 0.019752 0.002861 0.583309 0.303852 -0.008742 -0.468019 -0.200233 -0.218291 0.136553 -0.178867 0.244272 -0.044773 0.00000 1.08154379e+00 -1.21443509e+00 1.07084621e+00 1.76088294e+02 2.09526372e+01 2.23779177e+02 -1.52307944e+00 -5.32511184e+00 1.58596477e+02 -55.3561 -4.1428 -0.0006 -0.0003 -0.0002 6.3681 7.4865 21.0240 23.2476 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 -55.3525 20.8730 23.1335 47.5867 68.7257 71.8872 101.7814 114.6907 124.8210 137.0314 156.9419 177.7325 201.6668 223.7278 230.3289 243.1486 253.5040 276.5958 295.0810 323.6907 338.9162 370.3166 378.2077 404.6305 422.0724 430.7685 461.4704 551.9587 566.0162 577.2839 634.7067 639.1059 680.0497 695.5478 753.1493 765.7603 781.3441 835.0256 897.7475 904.6137 945.3147 950.4424 969.8270 975.0650 999.2709 1018.0105 1050.9482 1072.5549 1082.4646 1099.0052 1133.5507 1162.0210 1184.3728 1203.0940 1228.3621 1236.9984 1256.0753 1267.8144 1273.4647 1309.3108 1314.2669 1330.0210 1342.0283 1358.5897 1370.2453 1379.1422 1394.4935 1408.2138 1451.7352 1454.8596 1464.5087 1468.4888 1471.1191 1478.2901 1481.8651 1494.8521 1504.5404 1518.6061 1546.3188 2986.0094 2986.8139 2995.6905 3002.2843 3065.5613 3076.7750 3085.2888 3089.1113 3100.0612 3118.9456 3121.7360 3126.4392 3133.0229 3517.5708 1.0290 6.6159 9.1823 5.6561 4.5000 3.8869 6.4459 4.1090 7.3214 11.1405 3.9180 1.1815 4.4532 1.8240 1.9443 3.5527 3.3651 6.0237 5.8395 5.3078 2.6923 1.9570 1.6885 4.0053 4.6515 6.8000 5.0118 3.9614 4.4284 4.7124 8.8436 11.8270 4.9656 9.6616 3.6777 4.1243 3.6543 5.4907 1.8515 2.0075 1.3650 3.4136 2.0563 4.0244 2.9190 1.8867 1.6022 2.5089 2.1431 2.3131 1.3194 2.8415 1.5450 7.9570 2.7042 5.6006 2.0468 2.1869 2.4572 1.4472 1.6616 3.9410 1.8931 1.8209 2.9857 1.2002 1.2439 1.6982 1.2629 1.3967 1.6624 1.0459 1.2246 1.0610 1.1342 1.1923 3.4666 4.5236 5.4844 1.0350 1.0382 1.0345 1.0835 1.0974 1.0868 1.0989 1.1035 1.1003 1.0982 1.1000 1.0924 1.0929 1.0662 0.0019 0.0017 0.0029 0.0075 0.0125 0.0118 0.0393 0.0318 0.0672 0.1233 0.0569 0.0220 0.1067 0.0538 0.0608 0.1238 0.1274 0.2715 0.2996 0.3277 0.1822 0.1581 0.1423 0.3864 0.4882 0.7434 0.6288 0.7111 0.8359 0.9253 2.0991 2.8462 1.3530 2.7539 1.2291 1.4249 1.3144 2.2557 0.8792 0.9679 0.7187 1.8168 1.1395 2.2544 1.7173 1.1520 1.0427 1.7005 1.4795 1.6461 0.9989 2.2606 1.2769 6.7857 2.4040 5.0492 1.9026 2.0710 2.3478 1.4617 1.6910 4.1075 2.0088 1.9802 3.3029 1.3450 1.4251 1.9842 1.5682 1.7417 2.1007 1.3289 1.5615 1.3661 1.4674 1.5697 4.6235 6.1464 7.7264 5.4370 5.4570 5.4699 5.7541 6.0761 6.0615 6.1630 6.2044 6.2304 6.2944 6.3157 6.2911 6.3204 7.7727 0.4996 0.5538 0.0253 0.1653 1.1403 0.3096 1.5679 3.4374 5.0128 0.0808 0.4846 0.7955 0.2569 1.3217 0.2870 1.7169 4.0112 5.5015 2.9999 2.8691 4.5066 56.0084 87.7153 10.1841 1.9931 4.6733 31.2105 0.3815 3.9439 0.8525 0.2229 0.3146 8.9687 1.6159 5.3773 20.4189 0.2923 0.5585 3.3112 27.6918 2.8807 113.5010 6.5993 15.3830 20.4867 19.5453 9.3525 10.3113 70.0614 6.2278 6.4760 98.9706 27.4225 61.6138 9.0559 2.6257 2.0070 10.6131 16.2871 2.1860 11.4541 52.4347 28.2196 39.7996 78.9400 14.0163 22.4781 17.2414 23.0787 40.0974 37.0565 16.5412 39.3917 11.8227 21.4071 15.6982 4.1987 9.7797 0.7702 26.1618 13.9692 32.2695 5.0841 15.1828 5.1558 26.7316 3.1808 13.0420 6.9160 2.6408 33.7172 4.0891 14.3943 35 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.14 -0.24 0.53 -0.46 -0.05 -0.23 0.46 0.31 -0.25 0.10 -0.09 -0.07 0.04 -0.03 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