Gaussian 09 GINC-KIMIK2021 CBGUSER 000222198 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.9125999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10622.inp" -scrdir="/scratch/" chk=000222198.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 79 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 7 8 11 13 12 14 11 12 8 9 11 10 12 10 17 18 19 20 15 21 22 16 23 24 25 26 27 28 29 30 1.9564 1.9564 1.373 1.468 1.373 1.468 1.2017 1.2017 1.5593 1.548 1.5213 1.548 1.5213 1.5411 1.1035 1.0983 1.1035 1.0983 1.5126 1.1047 1.1053 1.5126 1.1047 1.1053 1.0965 1.0979 1.1016 1.0965 1.0979 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 10 10 17 8 8 8 9 9 19 3 3 5 4 4 6 3 3 3 15 15 21 4 4 4 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 9 11 9 11 11 7 10 12 10 12 12 10 17 18 17 18 18 9 19 20 19 20 20 5 7 7 6 8 8 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.4953 117.4983 113.9128 113.2944 105.8314 89.6441 116.2237 117.7834 113.9154 113.2959 105.8272 89.6448 116.2248 117.7828 90.3169 113.5162 115.4877 114.9562 115.2312 106.996 90.3177 113.5154 115.4875 114.957 115.2319 106.995 123.2537 108.5582 128.1845 123.2563 108.5548 128.1853 109.7789 108.352 100.4378 112.8716 113.5181 111.0633 109.7901 108.3447 100.4328 112.8727 113.516 111.0647 111.534 111.7122 111.2549 107.7957 107.3347 106.9705 111.5343 111.7129 111.2547 107.795 107.3347 106.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 7 7 7 12 12 12 2 2 7 7 10 10 7 7 7 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 7 15 21 22 6 8 16 23 24 2 10 12 2 10 12 2 10 12 10 17 18 10 17 18 10 17 18 3 5 3 5 3 5 9 19 20 9 19 20 9 19 20 4 6 4 6 4 6 8 19 20 8 19 20 8 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -2.3989 176.9588 -76.1596 47.5137 164.0099 -2.4035 176.9482 -76.0656 47.6115 164.1043 -131.1644 113.3754 -7.7265 113.3781 -2.082 -123.184 -7.7237 -123.1839 115.7142 -113.9266 128.5213 4.4246 2.0914 -115.4607 120.4425 121.8398 4.2878 -119.809 -113.5761 65.7406 118.8818 -61.8015 14.3039 -166.3794 -113.9302 128.5166 4.4222 2.0914 -115.4618 120.4438 121.8414 4.2881 -119.8063 -113.5654 65.7449 118.8918 -61.7979 14.3126 -166.3772 -2.1066 114.1682 -120.6824 114.1685 -129.5567 -4.4073 -120.6821 -4.4072 120.7422 -171.2912 -50.5759 68.8953 67.7222 -171.5625 -52.0913 -59.7936 60.9216 -179.6071 -171.2739 -50.5588 68.9126 67.7401 -171.5448 -52.0734 -59.7767 60.9384 -179.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36933 LenC2= 6831 LenP2D= 22473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 190 RedAO= T EigKep= 1.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00414 0.00478 0.00598 0.00600 0.00795 0.00880 0.01964 0.02065 0.02107 0.02468 0.03794 0.03897 0.04423 0.04606 0.04694 0.04868 0.04980 0.05126 0.05268 0.05369 0.05545 0.05658 0.05684 0.05690 0.05871 0.05884 0.05998 0.06344 0.06403 0.07712 0.09815 0.10029 0.10595 0.11592 0.11671 0.13214 0.13737 0.13776 0.15102 0.15754 0.15999 0.16002 0.16005 0.16012 0.16181 0.16504 0.21466 0.22111 0.22343 0.24146 0.24792 0.25007 0.25055 0.25156 0.25498 0.25793 0.27289 0.27999 0.28491 0.30262 0.30703 0.31096 0.31708 0.33104 0.33125 0.33170 0.33185 0.33298 0.33467 0.33501 0.33569 0.33869 0.33914 0.33926 0.33966 0.34073 0.34120 0.35964 0.36134 0.50412 0.51061 0.92697 1.03972 RFO step: Lambda=-4.81096848D-08. 1 2 3 0.00156310 0.00000160 0.00000000 0.00000113 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.89256 3.89232 2.63542 2.83498 2.63529 2.83484 2.35486 2.35492 2.97033 2.94775 2.88407 2.94785 2.88397 2.95654 2.08290 2.07392 2.08287 2.07387 2.89233 2.08666 2.08125 2.89248 2.08668 2.08118 2.08958 2.08524 2.08375 2.08961 2.08526 2.08372 2.02319 2.02295 1.90772 1.90042 1.82648 1.54689 2.13768 2.12795 1.90766 1.90124 1.82586 1.54697 2.13762 2.12802 1.55158 1.92286 2.02523 1.96917 2.06009 1.91104 1.55143 1.92320 2.02540 1.96973 2.05948 1.91084 2.17682 1.89899 2.20735 2.17687 1.89896 2.20733 1.92818 1.89015 1.80366 1.94772 1.96127 1.92655 1.92865 1.89018 1.80362 1.94732 1.96133 1.92649 1.91194 1.93581 1.93538 1.89046 1.88759 1.90145 1.91199 1.93600 1.93517 1.89030 1.88757 1.90160 -0.06929 3.06533 -1.44742 0.69060 2.73427 -0.06901 3.06567 -1.43955 0.69828 2.74187 -2.74995 1.62026 -0.60896 1.62116 -0.29181 -2.52104 -0.60795 -2.52092 1.53304 -1.62821 2.66580 0.48220 0.29090 -1.69828 2.40131 2.52787 0.53869 -1.64491 -1.72100 1.41346 2.38311 -0.76561 0.44061 -2.70811 -1.62826 2.66515 0.48141 0.29089 -1.69889 2.40056 2.52787 0.53810 -1.64565 -1.70764 1.42689 2.39719 -0.75146 0.45457 -2.69408 -0.29316 1.65286 -2.37273 1.65247 -2.68469 -0.42710 -2.37279 -0.42678 1.83082 -3.06057 -0.97463 1.14050 1.11866 -3.07859 -0.96346 -1.05624 1.02970 -3.13835 -3.06374 -0.97785 1.13746 1.11542 -3.08188 -0.96657 -1.05913 1.02676 -3.14111 -0.00002 0.00002 -0.00006 0.00003 -0.00005 0.00003 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00002 0.00005 -0.00001 0.00005 -0.00002 0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00005 0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00009 -0.00008 0.00001 -0.00001 -0.00005 0.00007 0.00004 -0.00005 0.00004 0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00016 0.00007 -0.00006 0.00010 0.00003 -0.00001 -0.00016 0.00008 -0.00006 0.00009 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 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0.00003 0.00010 0.00004 -0.00015 0.00007 0.00001 0.00006 -0.00006 -0.00009 -0.00010 0.00003 0.00004 0.00011 -0.00002 -0.00002 0.00008 -0.00007 0.00010 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00001 -0.00028 0.00000 0.00007 -0.00002 0.00013 0.00009 -0.00002 -0.00005 -0.00008 0.00003 0.00004 0.00006 0.00010 0.00000 -0.00007 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00002 -0.00006 -0.00003 -0.00024 -0.00047 0.00044 0.00025 0.00039 0.00029 0.00037 -0.00140 -0.00140 -0.00138 -0.00024 -0.00014 -0.00019 -0.00009 0.00002 -0.00004 -0.00005 0.00006 0.00000 -0.00006 -0.00016 -0.00015 -0.00003 -0.00013 -0.00012 0.00003 -0.00007 -0.00006 0.00076 0.00052 0.00058 0.00034 0.00057 0.00033 0.00007 0.00010 0.00010 -0.00002 0.00001 0.00001 0.00014 0.00017 0.00017 -0.00045 -0.00037 -0.00044 -0.00037 -0.00059 -0.00051 0.00003 -0.00001 0.00005 0.00013 0.00008 0.00014 0.00014 0.00009 0.00015 -0.00004 0.00001 -0.00006 0.00016 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-0.00023 0.00024 0.00022 0.00027 0.00017 0.00015 0.00020 0.00030 0.00028 0.00033 0.00062 0.00027 0.00051 0.00016 0.00047 0.00012 0.00033 0.00045 0.00048 0.00018 0.00030 0.00033 0.00029 0.00041 0.00045 -0.00104 -0.00112 -0.00099 -0.00106 -0.00107 -0.00115 -0.00018 -0.00041 -0.00027 -0.00027 -0.00050 -0.00036 -0.00017 -0.00041 -0.00026 -0.00016 -0.00013 -0.00016 0.00001 0.00005 0.00001 -0.00014 -0.00011 -0.00014 0.00010 0.00010 0.00014 0.00013 0.00013 0.00018 0.00007 0.00007 0.00011 3.89249 3.89241 2.63532 2.83507 2.63520 2.83492 2.35491 2.35497 2.97033 2.94776 2.88409 2.94779 2.88399 2.95656 2.08291 2.07392 2.08289 2.07386 2.89233 2.08665 2.08122 2.89246 2.08667 2.08118 2.08957 2.08525 2.08379 2.08959 2.08527 2.08375 2.02313 2.02296 1.90768 1.90028 1.82654 1.54685 2.13782 2.12793 1.90752 1.90117 1.82593 1.54697 2.13772 2.12802 1.55155 1.92279 2.02524 1.96921 2.06014 1.91105 1.55141 1.92301 2.02546 1.96966 2.05961 1.91090 2.17687 1.89898 2.20731 2.17687 1.89895 2.20735 1.92794 1.89016 1.80375 1.94770 1.96139 1.92661 1.92867 1.89013 1.80357 1.94734 1.96135 1.92651 1.91200 1.93581 1.93532 1.89046 1.88760 1.90145 1.91195 1.93602 1.93523 1.89032 1.88753 1.90159 -0.06952 3.06476 -1.44693 0.69091 2.73470 -0.06867 3.06594 -1.44097 0.69686 2.74043 -2.75038 1.61992 -0.60935 1.62089 -0.29199 -2.52126 -0.60822 -2.52110 1.53282 -1.62797 2.66602 0.48247 0.29107 -1.69813 2.40151 2.52816 0.53897 -1.64458 -1.72038 1.41373 2.38362 -0.76545 0.44108 -2.70799 -1.62793 2.66560 0.48189 0.29107 -1.69859 2.40089 2.52817 0.53851 -1.64520 -1.70868 1.42577 2.39621 -0.75253 0.45350 -2.69523 -0.29333 1.65246 -2.37300 1.65220 -2.68519 -0.42746 -2.37297 -0.42718 1.83055 -3.06073 -0.97477 1.14033 1.11867 -3.07854 -0.96344 -1.05637 1.02960 -3.13849 -3.06364 -0.97775 1.13761 1.11555 -3.08174 -0.96639 -1.05906 1.02683 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.006065 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070804e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 7 8 11 13 12 14 11 12 8 9 11 10 12 10 17 18 19 20 15 21 22 16 23 24 25 26 27 28 29 30 2.0599 2.0597 1.3946 1.5002 1.3945 1.5001 1.2461 1.2462 1.5718 1.5599 1.5262 1.5599 1.5261 1.5645 1.1022 1.0975 1.1022 1.0974 1.5306 1.1042 1.1013 1.5306 1.1042 1.1013 1.1058 1.1035 1.1027 1.1058 1.1035 1.1027 -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 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 11 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 10 10 17 8 8 8 9 9 19 3 3 5 4 4 6 3 3 3 15 15 21 4 4 4 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 9 11 9 11 11 7 10 12 10 12 12 10 17 18 17 18 18 9 19 20 19 20 20 5 7 7 6 8 8 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.92 115.9066 109.3041 108.8862 104.6498 88.6301 122.4802 121.9227 109.3006 108.933 104.614 88.6348 122.4768 121.9263 88.8992 110.1719 116.0372 112.825 118.0345 109.4948 88.8906 110.1915 116.0468 112.8574 117.9994 109.483 124.7224 108.8042 126.4721 124.7254 108.8023 126.471 110.4768 108.2979 103.3423 111.5963 112.3723 110.3832 110.5034 108.2991 103.3399 111.5731 112.3758 110.3796 109.5463 110.9138 110.8892 108.3156 108.1511 108.9449 109.549 110.9249 110.877 108.3065 108.1499 108.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 7 7 7 12 12 12 2 2 7 7 10 10 7 7 7 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 7 15 21 22 6 8 16 23 24 2 10 12 2 10 12 2 10 12 10 17 18 10 17 18 10 17 18 3 5 3 5 3 5 9 19 20 9 19 20 9 19 20 4 6 4 6 4 6 8 19 20 8 19 20 8 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -3.9699 175.6307 -82.9312 39.5686 156.6624 -3.954 175.65 -82.4803 40.0082 157.0973 -157.5606 92.8343 -34.8908 92.8855 -16.7197 -144.4448 -34.8329 -144.438 87.8369 -93.2893 152.739 27.6281 16.6674 -97.3042 137.5848 144.8361 30.8645 -94.2465 -98.6062 80.9855 136.5419 -43.8664 25.245 -155.1633 -93.2925 152.7016 27.5825 16.6668 -97.339 137.5418 144.8365 30.8306 -94.2885 -97.8407 81.7546 137.3491 -43.0556 26.045 -154.3597 -16.7966 94.7021 -135.9475 94.6798 -153.8216 -24.4711 -135.9511 -24.4525 104.898 -175.3578 -55.8424 65.3458 64.0944 -176.3902 -55.202 -60.5178 58.9976 -179.8142 -175.5392 -56.0265 65.1718 63.9088 -176.5785 -55.3801 -60.6834 58.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.9125999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527794 0.000000 3.661519 3.898198 0.000000 3.898264 3.661316 5.773739 0.000000 3.286673 3.174287 2.266904 5.297641 0.000000 3.174228 3.286635 5.297655 2.266933 3.994337 0.000000 1.956370 2.955002 2.351432 3.523953 2.453339 3.212737 0.000000 2.954942 1.956389 3.523903 2.351386 3.212726 2.453350 1.559261 0.000000 2.935808 3.644193 2.701281 3.782851 3.767931 4.313865 1.548008 2.190350 0.000000 3.644116 2.935833 3.782825 2.701207 4.313855 3.767909 2.190350 1.547987 1.541076 0.000000 2.786699 3.061365 1.373031 4.827506 1.201712 4.016375 1.521319 2.615738 2.627969 3.392351 0.000000 3.061311 2.786642 4.827503 1.373033 4.016365 1.201711 2.615756 1.521322 3.392364 2.627946 3.711202 0.000000 4.845814 4.788920 1.467998 7.131959 2.726400 6.421521 3.735296 4.828583 4.153353 5.180093 2.429268 6.093308 0.000000 4.789174 4.845546 7.132050 1.467995 6.421597 2.726514 4.828720 3.735275 5.180173 4.153270 6.093401 2.429306 8.465538 0.000000 4.886122 5.867141 2.438384 7.848342 3.137786 6.884261 4.364409 5.677015 4.962404 6.157954 3.084081 6.740774 1.512587 9.079304 0.000000 5.866356 4.885411 7.847769 2.438544 6.883171 3.136446 5.676539 4.364058 6.157989 4.962667 6.740008 3.083424 9.078456 1.512580 9.781975 0.000000 3.761095 3.940031 2.250531 4.769438 3.900025 5.227812 2.230960 2.954053 1.103485 2.242232 2.719454 4.332063 3.562849 6.202056 4.537067 7.089672 0.000000 2.909893 4.666989 3.392432 4.079859 4.535168 4.780145 2.250763 3.004097 1.098330 2.241488 3.401888 3.894189 4.803534 5.344134 5.389881 6.516040 1.769902 0.000000 3.939937 3.761081 4.769452 2.250459 5.227796 3.899972 2.954057 2.230932 2.242244 1.103486 4.332055 2.719408 6.202029 3.562749 7.089636 4.537656 3.064104 2.476063 0.000000 4.666927 2.909918 4.079792 3.392273 4.780150 4.535140 3.004105 2.250741 2.241498 1.098331 3.894184 3.401849 5.343985 4.803315 6.515888 5.390280 2.476061 3.020143 1.769892 0.000000 5.293058 4.401158 2.096792 7.209039 2.536393 6.342364 4.050404 4.873164 4.654114 5.414545 2.618928 6.097231 1.104687 8.512987 2.192517 8.947680 4.132649 5.460061 6.486813 5.475980 0.000000 5.566034 5.336991 1.991129 7.657517 3.737964 7.217602 4.326230 5.367216 4.366442 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21494 0.76881 1.36089 1.31619 0.97954 0.50694 0.45520 0.20532 0.03431 0.03228 0.01948 1.21495 0.76881 1.36085 1.33620 0.95957 0.50695 0.47129 0.18916 0.03434 0.03302 0.01875 1.13235 0.85931 0.94928 0.88092 1.01097 1.20518 1.22385 0.17736 0.37832 0.43713 1.13235 0.85931 0.94927 0.88092 1.01092 1.20550 1.22360 0.17732 0.37870 0.43681 1.13246 0.85917 0.97573 0.83892 1.27558 1.08712 1.04726 0.40038 0.19557 0.33711 1.13246 0.85917 0.97573 0.83893 1.27563 1.08701 1.04732 0.40040 0.18954 0.34311 1.17453 0.81364 0.72425 0.75268 0.87296 0.88973 0.76119 0.18725 0.12744 0.02071 1.17453 0.81364 0.72426 0.75264 0.87295 0.89598 0.75493 0.18737 0.12854 0.01978 1.17427 0.81418 0.72933 0.61230 0.90904 0.82301 0.93703 0.11107 0.07461 0.24881 1.17427 0.81418 0.72932 0.61230 0.90904 0.82569 0.93435 0.11107 0.08182 0.24158 1.17451 0.81388 0.80157 0.19545 0.85658 0.85912 0.77485 0.04540 0.07350 0.13020 1.17451 0.81388 0.80156 0.19546 0.85659 0.86386 0.77010 0.04528 0.06984 0.13390 1.17443 0.81419 0.75367 0.59272 0.72098 0.95124 0.91360 0.05617 0.15840 0.11616 1.17443 0.81419 0.75369 0.59265 0.72097 0.94965 0.91519 0.05626 0.16014 0.11431 1.17418 0.81439 0.72711 0.67549 0.91714 0.92714 0.89395 0.19402 0.20576 0.15443 1.17418 0.81439 0.72711 0.67550 0.91721 0.93030 0.89075 0.19413 0.21062 0.14948 0.50670 0.21634 0.51261 0.22306 0.50670 0.21634 0.51260 0.22305 0.51091 0.25431 0.51518 0.26641 0.51093 0.25434 0.51518 0.26645 0.51028 0.26380 0.51016 0.25709 0.50783 0.22913 0.51028 0.26379 0.51015 0.25710 0.50782 0.22909 -0.0003 -3.9266 -0.1257 3.9286 -85.9460 -117.4245 -111.7333 -0.1668 5.0866 -0.2194 19.0886 -12.3899 -6.6987 -0.1668 5.0866 -0.2194 0.0170 3.3888 -2.0109 0.3518 9.3469 -0.5042 -0.2435 11.7722 -1.7530 -5.4597 -3887.4484 -721.0686 -1106.7871 -1.8288 64.6034 2.4553 6.4236 -35.6575 6.3207 -909.7865 -940.4212 -306.7189 1.0680 -22.2292 -0.2934 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 0 343.9125999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811466 0.000000 3.568645 4.150713 0.000000 4.162732 3.558003 6.056152 0.000000 3.481708 3.454915 2.340420 5.161652 0.000000 3.444874 3.488363 5.159832 2.340418 3.545673 0.000000 2.059856 2.975452 2.376192 3.745145 2.478536 3.240095 0.000000 2.975625 2.059729 3.740799 2.376063 3.244206 2.478500 1.571832 0.000000 2.959114 3.379903 2.859530 4.181602 3.837192 4.456488 1.559882 2.187842 0.000000 3.379367 2.959884 4.176977 2.863209 4.460083 3.835188 2.187973 1.559936 1.564532 0.000000 2.856993 3.281202 1.394603 4.919691 1.246140 3.795013 1.526186 2.715947 2.698175 3.591465 0.000000 3.281714 2.856180 4.918031 1.394533 3.796846 1.246172 2.715853 1.526130 3.591309 2.698222 3.674190 0.000000 4.754068 5.143383 1.500208 7.353001 2.780438 6.159718 3.776052 5.065606 4.348194 5.642743 2.454506 6.121638 0.000000 5.153856 4.744573 7.353223 1.500131 6.159545 2.780096 5.068701 3.775774 5.646492 4.351247 6.122318 2.454203 8.572636 0.000000 4.774509 6.291165 2.489925 7.997567 3.325225 6.568697 4.448410 5.871344 5.196460 6.500374 3.191216 6.719508 1.530553 9.103402 0.000000 6.291176 4.762477 7.984338 2.490332 6.554393 3.317166 5.867274 4.446221 6.503448 5.204774 6.707909 3.187016 9.086936 1.530636 9.733768 0.000000 3.904972 3.235136 2.664395 4.889511 3.951259 5.113106 2.198617 2.751758 1.102224 2.236193 2.827274 4.268813 4.021426 6.378039 5.121947 7.053030 0.000000 2.949695 4.476430 3.184977 4.867749 4.513156 5.186929 2.267287 3.121820 1.097471 2.294825 3.309715 4.368068 4.624054 6.280348 5.266417 7.293735 1.796306 0.000000 3.235075 3.905529 4.888775 2.673984 5.114824 3.946759 2.752417 2.198902 2.236582 1.102206 4.269494 2.827561 6.377594 4.029109 7.053018 5.136059 3.126208 2.543857 0.000000 4.475872 2.950853 4.859432 3.184722 5.192545 4.514073 3.121715 2.267428 2.294399 1.097444 4.367881 3.310145 6.273085 4.624662 7.287249 5.277753 2.542771 3.016105 1.796138 0.000000 5.217888 4.819708 2.123695 7.327883 2.472867 5.981676 4.050970 5.101622 4.798800 5.898993 2.584446 6.049456 1.104213 8.475580 2.192254 8.812372 4.416383 5.280450 6.715622 6.455644 0.000000 5.508131 5.635124 2.055764 8.036366 3.774945 7.058841 4.416473 5.683238 4.640696 6.032834 3.283043 6.887095 1.101348 9.336026 2.199720 9.850620 4.114290 4.821901 6.811850 6.547215 1.810911 0.000000 4.826044 5.217261 7.334021 2.123652 5.987705 2.477178 5.105167 4.052072 5.899753 4.797190 6.054953 2.586602 8.483761 1.104222 8.837539 2.192045 6.715630 6.457052 4.414146 5.277428 8.403358 9.329940 0.000000 5.657187 5.493288 8.041950 2.055640 7.062751 3.776757 5.691320 4.416778 6.040061 4.644133 6.892571 3.283974 9.341342 1.101312 9.873442 2.199810 6.813439 6.560773 4.125606 4.818360 9.326131 10.051282 1.810850 0.000000 5.857920 7.121485 3.444211 9.017007 4.137906 7.496184 5.505489 6.882527 6.233067 7.545661 4.172040 7.712189 2.167432 10.096416 1.105760 10.654713 6.064457 6.311508 8.136120 8.289958 2.554808 2.541554 9.815493 10.900982 0.000000 4.608907 6.773844 2.722095 8.186036 3.999141 6.939824 4.559839 6.090935 5.103275 6.501309 3.584405 6.990722 2.183110 9.329713 1.103460 10.106891 5.114992 4.941507 6.941677 7.329453 3.108359 2.551658 9.054821 10.009041 1.790867 0.000000 4.322350 6.136457 2.797129 7.539549 2.844571 5.893205 4.252230 5.594012 5.281883 6.415557 2.998976 6.215994 2.182207 8.519160 1.102675 9.142621 5.383407 5.425803 6.891756 7.279699 2.517493 3.112272 8.151828 9.331754 1.788373 1.795433 0.000000 7.121432 5.846450 9.004565 3.444626 7.481159 4.129602 6.878488 5.503232 7.548599 6.240733 7.700693 4.167935 10.080536 2.167548 10.656387 1.105772 8.136103 8.296427 6.077742 6.322075 9.789673 10.879010 2.553376 2.542762 11.565258 11.031756 10.005314 0.000000 6.779215 4.590956 8.170820 2.724229 6.923962 3.991737 6.089331 4.559342 6.509553 5.118260 6.978391 3.581354 9.309316 2.183333 10.102486 1.103473 6.944990 7.343178 5.138860 4.959837 9.025901 9.981210 3.108406 2.550908 11.024538 10.475712 9.610194 1.790784 0.000000 6.124022 4.315127 7.518201 2.796022 5.871282 2.831893 5.582645 4.247365 6.413054 5.287274 6.196604 2.991788 8.494353 2.182111 9.133339 1.102655 6.888292 7.278261 5.391920 5.437860 8.119060 9.300744 2.518094 3.112206 9.994659 9.604580 8.507897 1.788352 1.795524 0.000000 0.4380426 0.2417032 0.1884010 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7503 NPrTT= 36933 LenC2= 6802 LenP2D= 22175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 190 RedAO= T EigKep= 2.35D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -715.838984701188 -715.645166681238 0.193818019951 -716.007877294564 -0.362710613326 -716.063521234989 -0.055643940425 -716.196621550768 -0.133100315779 -716.206419462804 -0.009797912035 -716.207036543759 -0.000617080955 -716.207205152213 -0.000168608454 -716.207206976149 -0.000001823936 -716.207207262924 -0.000000286775 -716.207207264172 -0.000000001248 -716.207207265526 -0.000000001354 -716.207207265649 -0.000000000123 -716.207207265652 -0.000000000002 -716.207207266 14 6.961533971498e+02 -3.892222415533e+03 1.366149685734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242615. IVT= 129190 IEndB= 129190 NGot= 939524096 MDV= 774765322 LenX= 774765322 LenY= 774728781 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.22098560e-04 -1.54484447e+00 -4.94347192e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000220253 0.007976828 -0.024707159 -0.000191215 0.006410296 0.025113089 -0.000677270 -0.017279009 -0.003401526 0.000600925 -0.017504846 0.002280038 0.000145166 0.069322073 0.015709180 -0.000134494 0.070225894 -0.011276676 0.008871381 -0.004350688 0.008629941 -0.008943597 -0.003796524 -0.008851355 0.010418876 -0.014137169 -0.002801320 -0.010366962 -0.014204429 0.001846444 -0.000802869 -0.051862495 -0.015643386 0.000839993 -0.052794805 0.012346070 0.003518043 -0.007488105 0.007002581 -0.003490476 -0.007035758 -0.007495069 0.003437976 0.009390496 -0.007050086 -0.003407704 0.008956620 0.007665052 -0.001782228 0.004039308 -0.000520110 -0.001190812 0.002510765 -0.002369939 0.001795759 0.004036891 0.000748004 0.001181423 0.002290034 0.002591863 0.002643009 0.000610588 0.000340650 0.004956411 0.005492999 0.002268150 -0.002652331 0.000631993 -0.000279709 -0.004950735 0.005628740 -0.001920888 0.005077455 0.000232779 0.003171357 0.000579110 -0.004883642 -0.001900515 -0.001071186 0.001042255 0.001577613 -0.005084977 0.000434941 -0.003147249 -0.000604993 -0.005005379 0.001596216 0.001066070 0.001109348 -0.001521261 0.070225894 0.014833484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -716.227794270628 -716.229387482856 -0.001593212228 -716.229350317259 0.000037165597 -716.229399448614 -0.000049131355 -716.229400726086 -0.000001277472 -716.229401786945 -0.000001060859 -716.229401819098 -0.000000032153 -716.229401820110 -0.000000001012 -716.229401820508 -0.000000000398 -716.229401820539 -0.000000000031 -716.229401820553 -0.000000000014 -716.229401821 11 6.951908103338e+02 -3.846096507326e+03 1.343732760135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242615. IVT= 129190 IEndB= 129190 NGot= 939524096 MDV= 774765322 LenX= 774765322 LenY= 774728781 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= 18145 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 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 -18.814870 -18.814821 -18.769964 -18.769932 -10.042954 -10.042943 -10.001970 -10.001872 -9.962460 -9.962456 -9.924564 -9.924453 -9.896674 -9.896550 -1.017119 -1.016115 -0.941058 -0.940368 -0.835869 -0.753197 -0.724406 -0.711522 -0.707567 -0.650906 -0.642502 -0.593473 -0.586529 -0.544743 -0.521088 -0.488489 -0.484160 -0.467113 -0.432676 -0.425800 -0.420920 -0.409614 -0.406235 -0.405715 -0.377507 -0.377116 -0.367461 -0.366767 -0.361131 -0.347512 -0.347111 -0.331803 -0.329103 -0.326703 -0.325906 -0.307873 -0.301547 -0.300871 -0.270829 -0.263962 -0.261822 -0.259926 -0.251194 -0.249966 -0.236318 -0.229185 -0.116014 -0.093488 -0.043997 -0.002397 0.025602 0.032995 0.035824 0.042664 0.049607 0.055759 0.056252 0.065373 0.075478 0.096584 0.096717 0.104386 0.113399 0.113811 0.126763 0.128448 0.138427 0.153570 0.156033 0.158423 0.161918 0.167637 0.167910 0.183383 0.192073 0.193122 0.195880 0.196658 0.214675 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15.956173 15.956750 15.956751 2.477556 2.494990 2.811249 2.825785 1.260770 0.715292 0.792370 1.455343 1.530718 1.506319 1.496750 1.534718 1.563778 1.537138 1.495823 1.599149 1.461450 1.003779 1.406634 1.457287 1.548908 1.528755 1.723739 1.966579 1.179749 1.210528 1.411765 1.371917 1.419504 1.249900 1.334603 1.346375 1.479481 1.443197 1.415797 1.195921 1.822996 1.780893 1.528757 2.321309 1.243756 0.908480 1.316855 1.015708 2.092390 2.270049 1.463883 1.834885 2.144534 2.010852 1.571682 0.967685 0.346306 1.063475 0.537314 1.693102 0.454229 0.803567 0.946766 1.441086 1.470340 1.293628 1.141789 1.293942 1.793249 1.075098 1.747366 1.065816 1.061118 0.980630 1.338786 1.114732 1.219831 1.214526 1.577041 1.628613 1.457938 1.840842 0.996353 1.261345 1.710133 2.007125 1.317791 1.614262 1.368720 1.277667 1.480827 1.960004 1.320038 1.537795 1.496215 1.952414 1.565899 1.512681 1.416655 1.766100 1.894208 1.851580 1.483968 1.465322 1.556698 1.720248 1.539211 2.256007 2.125804 1.946097 1.781781 2.203495 1.414872 2.598037 1.913951 1.768449 1.765259 1.834267 3.077710 1.707011 1.805991 1.816892 1.902609 2.526694 2.252767 2.410269 2.410773 2.688233 2.667289 2.690702 2.688744 2.617993 2.813864 2.798903 2.795604 2.593107 2.711312 2.762492 2.953128 2.793729 2.949466 2.961770 2.968741 2.893647 2.867037 2.778602 2.523255 2.609093 2.585859 2.603163 2.684364 2.810085 2.696205 2.638967 2.805833 3.110461 2.865004 2.747532 3.186466 2.919814 5.090651 5.058164 5.283403 5.338781 3.313630 3.488316 57.397761 57.403770 57.406011 57.406229 57.408525 57.394372 57.385135 57.380658 57.380347 57.357632 105.848844 105.848429 105.842062 105.839453 6.951908103338D+02 PT3516.900S Fri Dec 1 00:09:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.106079 0.106123 -0.254659 -0.254685 -0.149310 -0.149313 -0.324381 -0.324610 -0.433647 -0.433615 0.274935 0.275023 -0.251551 -0.251460 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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 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 -18.81487 -18.81482 -18.76996 -18.76993 -10.04295 -10.04294 -10.00197 -10.00187 -9.96246 -9.96246 -9.92456 -9.92445 -9.89667 -9.89655 -1.01712 -1.01611 -0.94106 -0.94037 -0.83587 -0.75320 -0.72441 -0.71152 -0.70757 -0.65091 -0.64250 -0.59347 -0.58653 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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21698 0.76629 1.36173 1.36245 0.91256 0.53031 0.51846 0.18660 0.03474 0.03417 0.01813 1.21698 0.76636 1.36173 1.37155 0.90351 0.53014 0.52640 0.17880 0.03489 0.03442 0.01784 1.13242 0.85926 0.95308 0.89783 0.98811 1.18921 1.23108 0.16762 0.38753 0.44606 1.13242 0.85926 0.95304 0.89791 0.98707 1.18812 1.23332 0.16619 0.38601 0.44860 1.13256 0.85910 0.98056 0.85908 1.28720 1.04861 1.03310 0.42299 0.20382 0.35078 1.13256 0.85909 0.98056 0.85919 1.28858 1.04988 1.03040 0.42319 0.19946 0.35479 1.17468 0.81367 0.72954 0.75931 0.86496 0.89907 0.69911 0.12604 0.10477 0.11111 1.17468 0.81367 0.72956 0.75945 0.86496 0.90247 0.69566 0.12581 0.10680 0.10896 1.17432 0.81417 0.73040 0.62838 0.87371 0.82226 0.95375 0.08526 0.08983 0.26580 1.17432 0.81417 0.73044 0.62840 0.87354 0.82631 0.94981 0.08522 0.10321 0.25203 1.17461 0.81388 0.80322 0.22556 0.82889 0.85991 0.75521 0.04812 0.06576 0.13680 1.17461 0.81388 0.80321 0.22540 0.82939 0.86429 0.75043 0.04739 0.06165 0.14147 1.17446 0.81419 0.75226 0.60661 0.75179 0.90339 0.91534 0.07428 0.14294 0.11863 1.17446 0.81419 0.75229 0.60649 0.75112 0.89996 0.91938 0.07503 0.14336 0.11763 1.17422 0.81440 0.72736 0.68064 0.91630 0.92027 0.88432 0.19696 0.20250 0.14386 1.17422 0.81441 0.72733 0.68079 0.91724 0.92262 0.88108 0.19822 0.20580 0.13936 0.50830 0.22668 0.51256 0.20483 0.50834 0.22692 0.51255 0.20495 0.51001 0.25037 0.51584 0.26028 0.51007 0.25057 0.51585 0.26025 0.50664 0.27392 0.50840 0.26046 0.50782 0.23491 0.50663 0.27395 0.50841 0.26039 0.50779 0.23452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.057572 0.057377 -0.252207 -0.251937 -0.177789 -0.177708 -0.282268 -0.282018 -0.437897 -0.437449 0.288038 0.288263 -0.253893 -0.253914 -0.660850 -0.661076 0.265022 0.282609 0.264734 0.282491 0.239616 0.223880 0.239357 0.223904 0.219438 0.231142 0.257269 0.219416 0.231197 0.257682 0.00000 2.12499992e-03 -1.24282795e+00 -3.12618641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0054 -3.1590 -0.0795 3.1600 -83.6787 -115.3579 -112.6268 -0.1776 5.6124 -0.0333 20.2091 -11.4701 -8.7390 -0.1776 5.6124 -0.0333 0.0989 74.8468 0.8270 0.3053 54.4407 1.3271 0.1079 33.9076 -0.6030 -3.2044 -3892.4629 -887.9843 -1157.3184 -4.7721 151.3076 -0.6688 6.2308 27.4087 3.0013 -939.2731 -959.7218 -357.7635 1.4305 1.9915 -0.8009 0 -716.2294018 4.714E-9 2.426E-5 15.0249524,-8.5277288,-6.4972236,-0.1320407,4.1727192,-0.0247377 C01 [X(C10H14Br2O4)] 0.002125 -1.242828 -0.0312619 @ 0.000006843 -0.000014525 0.000012958 0.000003513 -0.000007001 0.000016757 -0.000072728 0.000009275 -0.000032586 0.000063878 0.000010489 0.000030073 -0.000017293 0.000045255 0.000003262 0.000001652 0.000050266 0.000006690 -0.000014139 0.000033091 -0.000025479 0.000003794 -0.000016810 -0.000030240 0.000000693 -0.000008545 0.000004340 -0.000007005 -0.000003165 0.000018161 0.000080948 -0.000073419 0.000035773 -0.000056610 -0.000075363 -0.000037618 0.000042628 0.000003563 0.000046430 -0.000035449 0.000023666 -0.000014020 -0.000001681 -0.000000564 0.000009602 -0.000006069 -0.000015089 -0.000021254 0.000008334 0.000002070 -0.000000730 0.000002923 0.000003241 -0.000005480 0.000001635 0.000015908 -0.000016577 -0.000004016 0.000003099 -0.000007491 -0.000003595 -0.000001684 0.000000510 -0.000008703 0.000005626 0.000004365 0.000009677 0.000002342 0.000003223 0.000008298 -0.000001808 -0.000012138 -0.000005032 -0.000000753 0.000003262 0.000002612 -0.000002479 0.000003054 -0.000010008 0.000009450 0.000006084 0.000005533 -0.000001674 -0.000005294 0.000000345 -0.000005744 -0.000001241 -0.000000979 0.000011282 0.000005604 343.9125999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000222198 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.9125999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3579.inp" -scrdir="/scratch/" chk=000222198-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 000222198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 79 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000079 0.086914 0.024768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.819937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.9435218090 190 430 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9125999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811466 0.000000 3.568644 4.150713 0.000000 4.162732 3.558003 6.056153 0.000000 3.481708 3.454916 2.340421 5.161652 0.000000 3.444874 3.488362 5.159832 2.340418 3.545673 0.000000 2.059856 2.975452 2.376192 3.745146 2.478536 3.240095 0.000000 2.975625 2.059729 3.740799 2.376063 3.244206 2.478499 1.571832 0.000000 2.959113 3.379903 2.859529 4.181602 3.837192 4.456488 1.559881 2.187843 0.000000 3.379367 2.959883 4.176976 2.863210 4.460082 3.835187 2.187972 1.559936 1.564532 0.000000 2.856993 3.281202 1.394603 4.919692 1.246141 3.795013 1.526187 2.715947 2.698175 3.591465 0.000000 3.281714 2.856179 4.918031 1.394534 3.796846 1.246172 2.715853 1.526129 3.591309 2.698221 3.674190 0.000000 4.754068 5.143383 1.500208 7.353001 2.780438 6.159718 3.776052 5.065606 4.348194 5.642742 2.454506 6.121637 0.000000 5.153857 4.744573 7.353224 1.500131 6.159545 2.780096 5.068702 3.775774 5.646493 4.351248 6.122318 2.454203 8.572637 0.000000 4.774509 6.291165 2.489925 7.997568 3.325225 6.568696 4.448410 5.871344 5.196459 6.500374 3.191215 6.719507 1.530553 9.103402 0.000000 6.291177 4.762477 7.984338 2.490332 6.554393 3.317167 5.867274 4.446221 6.503449 5.204774 6.707909 3.187016 9.086936 1.530636 9.733768 0.000000 3.904972 3.235135 2.664395 4.889511 3.951260 5.113106 2.198616 2.751758 1.102224 2.236193 2.827274 4.268813 4.021425 6.378040 5.121947 7.053030 0.000000 2.949695 4.476431 3.184977 4.867750 4.513157 5.186930 2.267287 3.121821 1.097471 2.294825 3.309716 4.368068 4.624054 6.280349 5.266417 7.293736 1.796307 0.000000 3.235075 3.905529 4.888774 2.673984 5.114824 3.946759 2.752416 2.198902 2.236581 1.102206 4.269494 2.827561 6.377594 4.029110 7.053017 5.136059 3.126208 2.543857 0.000000 4.475872 2.950852 4.859431 3.184722 5.192545 4.514073 3.121714 2.267428 2.294399 1.097444 4.367882 3.310145 6.273084 4.624662 7.287249 5.277753 2.542771 3.016105 1.796139 0.000000 5.217888 4.819709 2.123695 7.327884 2.472867 5.981676 4.050970 5.101621 4.798799 5.898992 2.584446 6.049455 1.104213 8.475581 2.192254 8.812372 4.416382 5.280450 6.715621 6.455644 0.000000 5.508131 5.635124 2.055763 8.036366 3.774945 7.058841 4.416473 5.683238 4.640696 6.032833 3.283042 6.887095 1.101348 9.336026 2.199720 9.850620 4.114289 4.821901 6.811849 6.547215 1.810911 0.000000 4.826045 5.217261 7.334021 2.123652 5.987705 2.477178 5.105168 4.052073 5.899753 4.797191 6.054954 2.586603 8.483761 1.104222 8.837539 2.192045 6.715631 6.457054 4.414146 5.277428 8.403358 9.329940 0.000000 5.657187 5.493288 8.041950 2.055639 7.062751 3.776757 5.691319 4.416777 6.040061 4.644133 6.892571 3.283974 9.341342 1.101311 9.873441 2.199811 6.813439 6.560773 4.125606 4.818359 9.326130 10.051282 1.810849 0.000000 5.857919 7.121485 3.444211 9.017007 4.137906 7.496184 5.505489 6.882527 6.233066 7.545660 4.172040 7.712188 2.167432 10.096416 1.105760 10.654713 6.064456 6.311508 8.136119 8.289958 2.554808 2.541554 9.815493 10.900981 0.000000 4.608906 6.773844 2.722095 8.186036 3.999141 6.939824 4.559839 6.090935 5.103274 6.501308 3.584405 6.990721 2.183110 9.329713 1.103460 10.106891 5.114992 4.941507 6.941677 7.329453 3.108358 2.551657 9.054821 10.009040 1.790867 0.000000 4.322350 6.136457 2.797129 7.539549 2.844571 5.893205 4.252230 5.594012 5.281882 6.415557 2.998976 6.215994 2.182207 8.519160 1.102675 9.142621 5.383406 5.425803 6.891755 7.279699 2.517494 3.112272 8.151828 9.331754 1.788374 1.795433 0.000000 7.121431 5.846450 9.004565 3.444625 7.481158 4.129601 6.878487 5.503231 7.548599 6.240732 7.700693 4.167935 10.080535 2.167547 10.656386 1.105772 8.136102 8.296427 6.077742 6.322074 9.789673 10.879009 2.553375 2.542761 11.565257 11.031755 10.005314 0.000000 6.779215 4.590956 8.170820 2.724229 6.923962 3.991737 6.089331 4.559342 6.509553 5.118260 6.978391 3.581354 9.309316 2.183333 10.102485 1.103473 6.944990 7.343178 5.138860 4.959838 9.025901 9.981209 3.108405 2.550908 11.024537 10.475712 9.610193 1.790783 0.000000 6.124022 4.315127 7.518201 2.796022 5.871281 2.831893 5.582644 4.247364 6.413054 5.287274 6.196603 2.991788 8.494352 2.182110 9.133338 1.102654 6.888292 7.278261 5.391920 5.437859 8.119060 9.300743 2.518094 3.112206 9.994658 9.604579 8.507896 1.788352 1.795523 0.000000 C10H14Br2O4 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 0 343.9125999999999 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:30BrBrOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8s9;s3s5s7;s4s6s8;s3;s4;s13;s14;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380426 0.2417032 0.1884010 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= 7503 NPrTT= 36933 LenC2= 6802 LenP2D= 22175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 190 RedAO= T EigKep= 2.35D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -715.856892410621 -715.227034492319 0.629857918302 -715.882326028552 -0.655291536233 -716.216465355841 -0.334139327288 -716.222309428785 -0.005844072945 -716.228815378993 -0.006505950208 -716.229323350210 -0.000507971216 -716.229409152990 -0.000085802780 -716.229442913740 -0.000033760750 -716.229444925824 -0.000002012084 -716.229449210583 -0.000004284759 -716.229449298367 -0.000000087784 -716.229449308158 -0.000000009791 -716.229449308238 -0.000000000080 -716.229449308239 -0.000000000001 -716.229449308256 -0.000000000017 -716.229449308 16 6.951904116156e+02 -3.846095476476e+03 1.343732093743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242927. IVT= 129502 IEndB= 129502 NGot= 939524096 MDV= 774765010 LenX= 774765010 LenY= 774728469 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523602 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122485. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.39D-15 1.08D-09 XBig12= 2.75D+02 9.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.39D-15 1.08D-09 XBig12= 2.02D+02 3.54D+00. 90 vectors produced by pass 2 Test12= 8.39D-15 1.08D-09 XBig12= 5.44D-01 1.65D-01. 90 vectors produced by pass 3 Test12= 8.39D-15 1.08D-09 XBig12= 3.13D-04 1.93D-03. 61 vectors produced by pass 4 Test12= 8.39D-15 1.08D-09 XBig12= 4.01D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 8.39D-15 1.08D-09 XBig12= 3.83D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 8.39D-15 1.08D-09 XBig12= 1.65D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.939 1.331 165.499 -0.025 -0.059 123.894 231.084 -1.994 315.536 -0.004 -0.508 245.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.800S Fri Dec 1 00:17:56 2017 -18.81488 -18.81484 -18.76997 -18.76993 -10.04296 -10.04295 -10.00199 -10.00189 -9.96246 -9.96245 -9.92457 -9.92446 -9.89667 -9.89655 -1.01712 -1.01612 -0.94106 -0.94037 -0.83589 -0.75322 -0.72442 -0.71152 -0.70757 -0.65091 -0.64251 -0.59348 -0.58653 -0.54475 -0.52109 -0.48849 -0.48416 -0.46713 -0.43268 -0.42580 -0.42093 -0.40962 -0.40624 -0.40572 -0.37751 -0.37712 -0.36746 -0.36677 -0.36113 -0.34751 -0.34711 -0.33180 -0.32911 -0.32671 -0.32591 -0.30788 -0.30155 -0.30087 -0.27085 -0.26397 -0.26184 -0.25995 -0.25121 -0.24998 -0.23632 -0.22919 -0.11603 -0.09350 -0.04401 -0.00241 0.02551 0.03293 0.03577 0.04245 0.04939 0.05571 0.05620 0.06536 0.07545 0.09657 0.09671 0.10438 0.11337 0.11377 0.12674 0.12838 0.13841 0.15353 0.15602 0.15840 0.16190 0.16760 0.16790 0.18336 0.19207 0.19310 0.19588 0.19665 0.21465 0.21954 0.23566 0.24037 0.24923 0.25426 0.25941 0.26824 0.27142 0.27354 0.27952 0.28745 0.30306 0.30661 0.30909 0.32499 0.32659 0.34433 0.34699 0.35843 0.36145 0.38291 0.39655 0.40287 0.40390 0.41831 0.42486 0.43429 0.44220 0.44904 0.46409 0.47111 0.47555 0.48293 0.48446 0.49938 0.51535 0.51923 0.53728 0.58118 0.58190 0.61387 0.68164 0.68916 0.72598 0.74970 0.77980 0.80310 0.80976 0.82150 0.84475 0.85381 0.86492 0.87166 0.88869 0.91036 0.91315 0.92593 0.96266 0.97644 1.00220 1.00340 1.02354 1.04359 1.07836 1.08206 1.08423 1.08766 1.10416 1.10580 1.13216 1.13675 1.20005 1.21571 1.24721 1.26233 1.31159 1.36131 1.67331 1.67464 1.70835 1.73476 6.72698 7.57627 22.35086 22.44545 22.47991 22.48326 22.55875 22.57611 22.59886 22.60966 22.61421 22.67431 41.49521 41.50179 41.53713 41.55056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.057712 0.057617 -0.252196 -0.251914 -0.177743 -0.177654 -0.282586 -0.282587 -0.437785 -0.437356 0.288019 0.288192 -0.253705 -0.253722 -0.660884 -0.661110 0.265042 0.282607 0.264774 0.282509 0.239591 0.223839 0.239335 0.223866 0.219433 0.231147 0.257268 0.219411 0.231198 0.257684 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 Br Br O O O O C C C C C C C C C C 0.057712 0.057617 -0.252196 -0.251914 -0.177743 -0.177654 -0.282586 -0.282587 0.109863 0.109927 0.288019 0.288192 0.209726 0.209479 0.046964 0.047182 0.00000 -9.76049727e-04 -8.56892868e-03 1.24297876e+00 1.71939068e+02 1.33091006e+00 1.65499484e+02 -2.47970014e-02 -5.88894056e-02 1.23893696e+02 -8.1330 0.0001 0.0003 0.0003 6.1955 11.6438 15.5471 22.6220 42.1496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3785 22.2892 42.1466 45.3959 55.5581 86.5408 93.8326 108.8207 113.7742 144.7297 164.7508 166.7299 173.1245 206.4040 219.4071 236.9467 268.7504 296.2337 305.9738 308.2580 337.0083 417.5407 432.9989 452.9278 536.3919 557.6639 603.6683 704.0976 713.4305 714.7940 755.9513 764.4866 812.0108 813.9376 820.1361 831.8797 940.4395 946.5896 996.0198 1013.3088 1042.6478 1057.5825 1060.8095 1066.0232 1095.1766 1096.1421 1096.2164 1155.8194 1156.3169 1177.7182 1179.7961 1225.1909 1254.9649 1260.7673 1274.3702 1274.5244 1350.0479 1350.6075 1391.5016 1391.9344 1448.7855 1455.7866 1456.6434 1457.1318 1462.7567 1462.9393 1484.4142 1484.4602 1637.5621 1651.9836 2994.6059 2994.6832 3031.4174 3031.4620 3053.3731 3054.3542 3089.8648 3090.0273 3095.9332 3096.2487 3121.8704 3122.1220 3132.7681 3143.0243 3.8335 4.1730 5.3260 3.0813 4.5382 6.6968 4.9020 7.7564 4.8280 6.4832 2.4501 7.0990 9.4662 1.5534 1.4118 3.2217 3.9113 2.1064 2.8911 3.0858 8.2888 3.5703 3.5241 6.3356 5.7379 3.7753 5.9214 8.1370 2.7395 4.6685 1.8746 2.5996 2.6174 1.3233 1.7227 2.2998 3.6080 2.5503 2.6098 3.2223 2.8232 4.9718 5.3072 5.8829 1.6647 1.6125 2.1545 1.7030 1.6691 1.2584 4.1751 1.8793 1.5712 2.8501 1.1188 1.1183 1.2702 1.2817 1.2267 1.2262 1.0767 1.1063 1.0900 1.0895 1.0444 1.0449 1.0514 1.0513 10.8475 10.9593 1.0361 1.0361 1.0596 1.0597 1.0588 1.0656 1.0975 1.0975 1.1031 1.1030 1.1063 1.1063 1.1052 1.1050 0.0005 0.0012 0.0056 0.0037 0.0083 0.0296 0.0254 0.0541 0.0368 0.0800 0.0392 0.1163 0.1672 0.0390 0.0400 0.1066 0.1664 0.1089 0.1595 0.1728 0.5547 0.3667 0.3893 0.7658 0.9727 0.6917 1.2714 2.3767 0.8215 1.4054 0.6312 0.8952 1.0168 0.5165 0.6827 0.9377 1.8801 1.3464 1.5254 1.9494 1.8083 3.2764 3.5188 3.9389 1.1764 1.1415 1.5254 1.3404 1.3149 1.0284 3.4240 1.6621 1.4580 2.6692 1.0705 1.0703 1.3640 1.3775 1.3995 1.3997 1.3316 1.3814 1.3627 1.3629 1.3166 1.3176 1.3649 1.3650 17.1386 17.6216 5.4742 5.4746 5.7370 5.7377 5.8161 5.8568 6.1734 6.1742 6.2295 6.2304 6.3528 6.3534 6.3907 6.4316 0.7679 1.8185 0.1469 0.8511 0.2907 1.0666 0.0055 0.2329 0.6231 0.0001 1.1619 4.1349 0.1209 0.9158 1.8858 0.5435 2.9338 0.2450 21.4175 0.3016 20.1771 7.7476 0.2792 14.4065 63.2730 0.6135 0.5878 1.5238 5.3447 3.5667 10.7866 16.0440 2.2652 9.3623 0.5989 5.2529 97.8425 4.5866 10.3555 210.1699 0.9862 0.1696 125.0210 4.9968 130.4735 10.7587 0.4744 80.2926 6.7116 2.1518 377.9394 3.6216 0.0897 6.6867 3.6875 2.9436 0.9881 0.7975 26.1456 23.2272 13.7903 13.0834 15.6200 14.0000 12.7306 14.0118 15.0787 10.0465 52.2175 202.5790 22.7054 10.3281 45.8729 8.9181 10.9781 3.0336 37.4606 26.7127 0.8335 0.8007 27.5552 29.1579 5.5847 8.5638 35 35 8 8 8 8 6 6 6 6 6 6 6 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