Gaussian 09 GINC-KIMIK2026 CBGUSER 000252089 EM64L-G09RevD.01 8-Feb-2018 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 292.0219999999998 0 1 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18778.inp" -scrdir="/scratch/" chk=000252089.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 000252089 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 11 11 12 12 12 13 13 13 14 16 16 16 17 17 17 14 9 12 9 13 10 15 8 10 11 10 15 26 9 18 19 20 14 21 16 22 23 17 24 25 15 27 28 29 30 31 32 1.8798 1.4209 1.4572 1.4326 1.4451 1.2141 1.2065 1.485 1.4407 1.3956 1.4071 1.4501 1.0323 1.5441 1.1212 1.1164 1.104 1.3615 1.1101 1.5155 1.1035 1.1079 1.5176 1.1083 1.1071 1.4609 1.0953 1.0999 1.0991 1.0976 1.0952 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 9 8 8 10 10 10 15 6 6 6 9 9 18 2 2 2 3 3 8 4 4 6 6 6 14 2 2 2 16 16 22 3 3 3 17 17 24 1 1 11 5 5 7 12 12 12 27 27 28 13 13 13 30 30 31 2 3 6 6 6 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 10 11 11 15 26 26 9 18 19 18 19 19 3 8 20 8 20 20 6 7 7 14 21 21 16 22 23 22 23 23 17 24 25 24 25 25 11 15 15 7 14 14 27 28 29 28 29 29 30 31 32 31 32 32 116.1815 117.5625 118.4365 119.4944 122.0399 125.7861 116.7009 117.5125 110.5678 110.0106 110.2802 109.5302 109.6043 106.7702 108.236 103.594 112.8968 103.8747 111.8165 115.6401 121.2642 123.5722 115.1636 120.7664 116.1049 123.1191 103.736 108.7151 108.0601 112.7772 112.7466 110.4244 111.3254 100.9291 109.0728 112.3637 112.9015 109.5753 120.5956 116.4332 122.9712 116.7698 129.9702 113.2591 111.6352 111.0208 111.2806 108.2102 108.1726 106.3074 111.257 112.8258 111.2657 107.1813 106.9025 107.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 13 13 13 9 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 15 15 26 26 10 10 26 26 6 6 6 18 18 18 19 19 19 6 6 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 11 11 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 9 9 9 12 12 12 9 9 9 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 3 8 20 16 22 23 2 8 20 17 24 25 9 18 19 9 18 19 4 7 4 7 14 21 14 21 4 6 4 6 5 14 5 14 2 3 20 2 3 20 2 3 20 1 15 1 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 5 7 5 7 -92.0926 158.0653 32.2342 -178.5855 -58.3466 61.522 85.4184 -164.9306 -39.5513 73.3273 -167.2413 -51.9121 113.1569 -7.9514 -125.4635 -64.9191 173.9726 56.4605 0.6845 -179.2971 178.7089 -1.2727 178.7059 -0.1969 0.7018 -178.201 -179.1547 0.8264 1.098 -178.9209 179.8503 0.1629 -0.4043 179.9083 -172.2294 74.7318 -48.1684 -50.8365 -163.8754 73.2245 65.9921 -47.0468 -169.9469 -179.6491 0.4258 -0.8255 179.2494 -177.5566 -56.7209 61.4755 64.9992 -174.1651 -55.9687 -60.9064 59.9293 178.1257 166.4826 -73.0116 47.3936 54.1053 174.6112 -64.9837 -70.4431 50.0627 170.4679 -0.3907 179.2452 179.5373 -0.8268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 43458 LenC2= 7853 LenP2D= 25633. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.76D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00244 0.00265 0.00447 0.00479 0.00586 0.00643 0.00981 0.01219 0.01286 0.01342 0.01405 0.01893 0.01992 0.02258 0.03471 0.04060 0.04544 0.05083 0.05286 0.05406 0.05517 0.05567 0.05694 0.05740 0.05830 0.05877 0.06232 0.07310 0.09285 0.09797 0.11369 0.11664 0.13062 0.13275 0.13893 0.14717 0.15592 0.15863 0.15940 0.16016 0.16068 0.16102 0.16205 0.19047 0.19478 0.20130 0.21753 0.22082 0.23136 0.23432 0.23727 0.24611 0.24748 0.25076 0.25589 0.25944 0.26795 0.28511 0.30195 0.30758 0.31265 0.32044 0.32153 0.32678 0.32837 0.32913 0.33257 0.33339 0.33601 0.33728 0.33750 0.33857 0.33963 0.34227 0.34365 0.34683 0.35575 0.36921 0.37168 0.38589 0.39540 0.41308 0.42608 0.42920 0.46107 0.49676 0.51835 0.86915 0.99648 RFO step: Lambda=-2.84444725D-09. 1 2 3 0.00138023 0.00000129 0.00000000 0.00000094 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.65350 2.76507 2.80188 2.72029 2.80794 2.38482 2.37826 2.79844 2.68252 2.63272 2.64833 2.70723 1.93774 2.91151 2.08076 2.08402 2.10830 2.59780 2.06294 2.88573 2.09758 2.10088 2.90185 2.08302 2.08992 2.77648 2.08825 2.08546 2.08490 2.08990 2.08817 2.08619 1.98623 2.01014 2.05638 2.10031 2.12595 2.25279 2.01450 2.01587 1.96852 1.87085 1.91483 1.90713 1.88914 1.91304 1.90106 1.90945 1.91092 1.85046 1.95174 1.93890 2.14768 2.15117 1.98434 2.13509 2.00990 2.13802 1.87071 1.92044 1.90738 1.93683 1.94282 1.88575 1.96844 1.80751 1.89346 1.93472 1.95508 1.89782 2.10609 2.06246 2.11463 2.10024 2.22992 1.95302 1.92342 1.93174 1.92967 1.89469 1.89389 1.88941 1.91367 1.95966 1.93337 1.87451 1.88780 1.89254 -2.60040 1.66736 -0.46127 3.09732 -1.07812 0.98981 1.14349 -3.08656 -0.97087 1.32134 -2.86923 -0.85496 1.76264 -0.33718 -2.41322 -1.34431 2.83905 0.76301 -0.00239 3.14005 3.10403 -0.03671 3.13792 0.01650 0.03238 -3.08904 -3.11962 0.02112 0.01356 -3.12889 3.13857 0.00048 0.00539 -3.13269 -3.00131 1.23436 -0.88958 -0.92243 -2.96995 1.18930 1.15995 -0.88757 -3.01151 3.13689 -0.00778 -0.02635 3.11216 -3.13658 -1.04057 1.05291 1.04927 -3.13790 -1.04441 -1.05169 1.04432 3.13781 3.04054 -1.16041 0.95832 1.02286 3.10509 -1.05936 -1.10043 0.98181 3.10054 -0.00719 3.13057 3.13741 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-0.00030 -0.00027 -0.00034 -0.00029 0.00001 0.00001 0.00001 0.00001 -0.00012 -0.00012 -0.00011 -0.00014 -0.00014 -0.00014 -0.00011 -0.00010 -0.00010 -0.00023 -0.00030 -0.00022 -0.00021 -0.00028 -0.00019 -0.00019 -0.00026 -0.00018 0.00003 0.00001 0.00003 0.00001 3.65351 2.76503 2.80182 2.72031 2.80792 2.38482 2.37825 2.79844 2.68254 2.63271 2.64832 2.70725 1.93774 2.91152 2.08076 2.08402 2.10829 2.59780 2.06294 2.88574 2.09758 2.10089 2.90187 2.08301 2.08992 2.77647 2.08824 2.08546 2.08490 2.08989 2.08816 2.08619 1.98626 2.01021 2.05638 2.10032 2.12594 2.25279 2.01451 2.01586 1.96854 1.87083 1.91484 1.90710 1.88917 1.91305 1.90113 1.90942 1.91094 1.85045 1.95173 1.93887 2.14768 2.15117 1.98434 2.13509 2.00990 2.13801 1.87073 1.92045 1.90740 1.93681 1.94280 1.88575 1.96860 1.80743 1.89343 1.93468 1.95501 1.89787 2.10608 2.06246 2.11464 2.10023 2.22994 1.95301 1.92341 1.93175 1.92966 1.89470 1.89389 1.88941 1.91361 1.95967 1.93342 1.87448 1.88780 1.89257 -2.59975 1.66800 -0.46057 3.09746 -1.07798 0.98996 1.14285 -3.08722 -0.97158 1.31970 -2.87088 -0.85661 1.76271 -0.33708 -2.41311 -1.34429 2.83912 0.76308 -0.00244 3.14002 3.10402 -0.03671 3.13795 0.01653 0.03236 -3.08906 -3.11959 0.02114 0.01356 -3.12889 3.13852 0.00045 0.00538 -3.13269 -3.00155 1.23405 -0.88984 -0.92270 -2.97028 1.18901 1.15967 -0.88791 -3.01180 3.13690 -0.00777 -0.02635 3.11217 -3.13671 -1.04068 1.05280 1.04913 -3.13803 -1.04455 -1.05180 1.04422 3.13771 3.04030 -1.16072 0.95810 1.02265 3.10482 -1.05955 -1.10062 0.98154 3.10036 -0.00716 3.13059 3.13743 -0.00801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.006666 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 11 11 12 12 12 13 13 13 14 16 16 16 17 17 17 14 9 12 9 13 10 15 8 10 11 10 15 26 9 18 19 20 14 21 16 22 23 17 24 25 15 27 28 29 30 31 32 1.9333 1.4632 1.4827 1.4395 1.4859 1.262 1.2585 1.4809 1.4195 1.3932 1.4014 1.4326 1.0254 1.5407 1.1011 1.1028 1.1157 1.3747 1.0917 1.5271 1.11 1.1117 1.5356 1.1023 1.1059 1.4692 1.1051 1.1036 1.1033 1.1059 1.105 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 9 8 8 10 10 10 15 6 6 6 9 9 18 2 2 2 3 3 8 4 4 6 6 6 14 2 2 2 16 16 22 3 3 3 17 17 24 1 1 11 5 5 7 12 12 12 27 27 28 13 13 13 30 30 31 2 3 6 6 6 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 10 11 11 15 26 26 9 18 19 18 19 19 3 8 20 8 20 20 6 7 7 14 21 21 16 22 23 22 23 23 17 24 25 24 25 25 11 15 15 7 14 14 27 28 29 28 29 29 30 31 32 31 32 32 113.8025 115.1723 117.822 120.3391 121.808 129.0752 115.4226 115.5006 112.7881 107.1916 109.7119 109.2707 108.24 109.6094 108.9225 109.4035 109.4876 106.0235 111.8263 111.0911 123.053 123.2527 113.6943 122.3316 115.1586 122.4993 107.1839 110.0329 109.2849 110.9721 111.3156 108.0458 112.7833 103.5625 108.487 110.851 112.018 108.7372 120.6701 118.1701 121.1596 120.3349 127.7651 111.8996 110.204 110.6807 110.562 108.5579 108.5119 108.2552 109.6455 112.2801 110.7737 107.4015 108.1631 108.4347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 13 13 13 9 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 15 15 26 26 10 10 26 26 6 6 6 18 18 18 19 19 19 6 6 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 11 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 9 9 9 12 12 12 9 9 9 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 3 8 20 16 22 23 2 8 20 17 24 25 9 18 19 9 18 19 4 7 4 7 14 21 14 21 4 6 4 6 5 14 5 14 2 3 20 2 3 20 2 3 20 1 15 1 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 5 7 5 -148.9922 95.5326 -26.4288 177.4631 -61.7719 56.7118 65.5174 -176.847 -55.6268 75.7071 -164.3949 -48.9859 100.992 -19.3191 -138.2674 -77.0234 162.6654 43.7172 -0.137 179.9119 177.8476 -2.1035 179.7898 0.9455 1.8551 -176.9891 -178.741 1.2101 0.7768 -179.2721 179.8266 0.0276 0.3091 -179.4898 -171.9621 70.7237 -50.969 -52.8512 -170.1654 68.142 66.4601 -50.8541 -172.5467 179.7305 -0.4457 -1.5099 178.3139 -179.7131 -59.6202 60.3275 60.1189 -179.7882 -59.8405 -60.2576 59.8354 179.783 174.2098 -66.4868 54.9074 58.6055 177.9088 -60.6969 -63.0499 56.2535 177.6477 -0.4118 179.3687 179.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.0219999999998 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.974022 0.000000 4.977277 2.312025 0.000000 5.950035 4.564665 4.845501 0.000000 3.164976 7.601162 6.333764 4.577452 0.000000 4.138928 3.661236 2.941753 2.316268 4.071629 0.000000 4.163091 5.852863 5.161508 2.311564 2.265925 2.404065 0.000000 5.305850 2.331235 2.344688 2.790850 5.556269 1.484996 3.767534 0.000000 5.633672 1.420927 1.432618 3.811729 6.262522 2.490096 4.665368 1.544100 0.000000 4.736436 4.584641 4.268637 1.214074 3.585265 1.440693 1.407114 2.513629 3.535316 0.000000 2.827050 4.376727 2.859638 3.582473 3.623999 1.395630 2.781006 2.488724 3.073392 2.481279 0.000000 7.935940 1.457227 3.162685 5.568763 8.583986 4.858369 6.880875 3.673313 2.443300 5.667317 5.506973 0.000000 5.376935 3.109346 1.445079 5.971493 7.022692 4.138923 6.110196 3.702102 2.461001 5.368889 3.841997 3.345941 0.000000 1.879753 5.673623 4.087194 4.070440 2.419567 2.396939 2.431063 3.746071 4.319153 2.856873 1.361464 6.727201 4.839640 0.000000 2.848253 6.416039 5.195807 3.653852 1.206493 2.870557 1.450098 4.355339 5.090103 2.543444 2.480446 7.441915 5.984947 1.460887 0.000000 9.231540 2.338628 4.352679 6.460022 9.860379 5.959903 8.033241 4.600846 3.676953 6.725400 6.706091 1.515542 4.619434 7.989230 8.692417 0.000000 4.864960 4.083193 2.446685 5.943406 6.342712 4.240710 5.709537 4.258169 3.107414 5.240407 3.798526 4.200707 1.517559 4.447370 5.449401 5.641222 0.000000 6.235188 2.501252 3.315622 2.325354 6.019349 2.145172 3.965303 1.121190 2.190622 2.568590 3.415100 3.749398 4.597062 4.540475 4.863827 4.459672 5.126285 0.000000 5.437903 2.627945 2.482884 3.610195 6.051791 2.144973 4.435838 1.116426 2.188023 3.283964 2.777680 4.075415 3.924289 4.076642 4.860474 4.780152 4.749715 1.796053 0.000000 5.703939 2.111553 2.108768 3.730146 6.057362 2.747256 4.494848 2.253550 1.104037 3.489009 3.331695 2.590686 2.640996 4.364499 4.959179 4.006893 2.766084 2.691483 3.146591 0.000000 3.004691 4.096377 2.195073 4.445412 4.581094 2.131528 3.888949 2.631867 2.895632 3.454354 1.110067 5.200194 3.126497 2.176543 3.504215 6.361578 3.363244 3.719284 2.626256 3.364013 0.000000 8.065915 2.091194 3.670313 5.255609 8.379354 4.890106 6.628063 3.886529 2.695276 5.461557 5.647650 1.103482 3.802171 6.755917 7.291765 2.193046 4.284789 3.813980 4.538978 2.406141 5.529025 0.000000 7.736799 2.086149 2.940633 6.241053 8.733571 5.192228 7.251833 4.143404 2.710722 6.151195 5.575760 1.107918 2.669407 6.755756 7.615972 2.196091 3.590461 4.474790 4.470790 2.815286 5.108651 1.816159 0.000000 5.314785 3.849763 1.980914 6.735110 7.398045 4.700632 6.697684 4.311558 3.296489 6.035222 4.160561 4.177059 1.108349 5.099871 6.396000 5.271424 2.193482 5.292558 4.277659 3.665053 3.230619 4.783780 3.429518 0.000000 6.468545 2.840812 2.087926 6.395125 7.946024 4.819770 6.849453 4.117293 2.677291 5.973886 4.761447 2.630441 1.107084 5.825140 6.884760 3.820736 2.199138 4.830358 4.362411 2.801794 4.105378 3.167937 1.732554 1.810055 0.000000 4.976796 6.615809 6.117847 2.543968 2.475668 3.335196 1.032306 4.590273 5.501220 2.085906 3.813279 7.588395 7.047631 3.371436 2.133412 8.700065 6.582070 4.596231 5.292401 5.246318 4.920974 7.233814 8.031418 7.683712 7.737328 0.000000 10.069642 3.324493 5.177669 7.357207 10.720568 6.918010 8.923185 5.613362 4.566108 7.645762 7.628623 2.172700 5.197591 8.878901 9.574574 1.095308 6.128503 5.471651 5.844919 4.732539 7.268295 2.588949 2.565329 5.846683 4.254812 9.564540 0.000000 9.255562 2.559857 4.327084 6.898610 10.140643 6.154238 8.381362 4.734302 3.925192 7.070698 6.788115 2.168511 4.646273 8.120676 8.948140 1.099871 5.880953 4.711991 4.656079 4.495675 6.306835 3.103294 2.552482 5.087181 3.895986 9.116204 1.778303 0.000000 9.555246 2.603426 4.864864 6.093542 9.880630 5.951914 7.902707 4.566640 3.947032 6.540045 6.883367 2.171197 5.367186 8.156110 8.718017 1.099131 6.320056 4.164284 4.774654 4.278354 6.677967 2.530055 3.110245 6.067744 4.691420 8.481181 1.777281 1.759744 0.000000 5.383299 4.982123 3.390415 7.007493 7.074946 5.312710 6.662768 5.342057 4.142482 6.289512 4.762298 4.892082 2.171543 5.271723 6.284027 6.274496 1.097631 6.208595 5.781574 3.780301 4.265341 4.979694 4.110151 2.515975 2.625506 7.513289 6.620906 6.492813 7.055344 0.000000 5.364807 3.938808 2.850906 5.508695 6.297000 4.184945 5.464038 4.197526 2.987050 4.953461 4.038606 3.891709 2.189033 4.661585 5.415874 5.394035 1.095174 4.884750 4.905832 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0.72793 0.67610 0.91713 0.88331 0.93034 0.19809 0.15067 0.21669 1.17420 0.81438 0.72785 0.67232 0.91612 0.90755 0.91179 0.19530 0.18241 0.17932 0.49403 0.23088 0.50237 0.23575 0.51785 0.26301 0.49355 0.18796 0.51813 0.27686 0.52138 0.29282 0.51447 0.25767 0.52044 0.28982 0.47712 0.16116 0.51193 0.27983 0.50903 0.25412 0.50975 0.25500 0.50973 0.25807 0.51512 0.27009 0.50978 0.24007 -5.8240 1.2004 -2.3695 6.4011 -112.7172 -122.8639 -107.3347 10.7048 4.0966 2.0228 1.5880 -8.5586 6.9706 10.7048 4.0966 2.0228 -35.9250 219.3085 -108.2151 -60.7263 113.0453 -69.1696 3.9321 73.2683 -45.5316 19.2276 -3845.8632 -3230.7597 -796.0992 960.2240 -453.1204 870.5887 441.2100 -462.7632 461.6529 -1336.4091 -771.2480 -662.6474 168.0547 -160.7934 257.0501 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 0 292.0219999999998 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.246656 0.000000 5.229629 2.362057 0.000000 6.072115 4.524229 4.730662 0.000000 3.231565 7.777970 6.413684 4.678215 0.000000 4.208705 3.776523 2.973114 2.358355 4.136294 0.000000 4.207975 5.875903 5.070419 2.344402 2.336110 2.361773 0.000000 5.367246 2.452070 2.381257 2.810316 5.616943 1.480871 3.724663 0.000000 5.887812 1.463212 1.439517 3.656072 6.373642 2.516777 4.593933 1.540704 0.000000 4.810373 4.595064 4.172840 1.261994 3.665924 1.419528 1.401436 2.484006 3.432528 0.000000 2.887740 4.571034 3.034393 3.619566 3.663950 1.393173 2.719201 2.493619 3.229889 2.457788 0.000000 8.315941 1.482694 3.640622 4.509894 8.366089 4.524037 6.274437 3.309816 2.467898 4.948822 5.559753 0.000000 6.063126 2.943434 1.485896 5.866868 7.385670 4.319463 6.195166 3.769912 2.469754 5.382093 4.290171 4.006611 0.000000 1.933348 5.873523 4.235892 4.139013 2.451002 2.424722 2.404409 3.771670 4.476265 2.877185 1.374696 6.768283 5.316482 0.000000 2.928914 6.543953 5.238500 3.698148 1.258520 2.881143 1.432604 4.361969 5.151832 2.558798 2.477627 7.177742 6.298650 1.469248 0.000000 9.633872 2.422427 4.719537 5.888392 9.845115 5.897574 7.740107 4.555110 3.767694 6.384314 6.887830 1.527064 4.888343 8.157068 8.638946 0.000000 6.054316 3.900620 2.516569 5.916635 7.044738 4.646037 6.030010 4.461912 3.168971 5.427762 4.590083 4.597378 1.535594 5.328404 6.098317 5.648096 0.000000 6.233328 2.639240 3.335456 2.329429 6.022269 2.090279 3.885474 1.101089 2.169316 2.507063 3.356654 3.041493 4.609036 4.501931 4.809427 4.238879 5.232895 0.000000 5.379033 2.733756 2.528797 3.729441 6.090554 2.123878 4.417017 1.102815 2.157221 3.305505 2.693529 3.846473 3.969263 4.027270 4.846111 4.841263 4.943143 1.801013 0.000000 6.078173 2.115391 2.123943 3.360061 6.158468 2.736167 4.341890 2.203538 1.115665 3.262770 3.537054 2.512868 2.736831 4.575742 5.010375 3.977142 2.869061 2.583390 3.094299 0.000000 3.039611 4.332768 2.513549 4.458983 4.600878 2.103754 3.808062 2.621432 3.119146 3.405983 1.091662 5.536195 3.744570 2.166596 3.485534 6.733978 4.311631 3.651749 2.474331 3.674562 0.000000 8.285216 2.134949 4.126735 3.751607 7.983663 4.227562 5.763824 3.103761 2.752920 4.403735 5.442271 1.109990 4.767143 6.589185 6.819456 2.185714 5.270960 2.492156 3.749065 2.722277 5.597883 0.000000 8.378518 2.126768 3.769997 4.668900 8.318021 4.782136 6.306382 3.805296 2.703117 5.090246 5.757805 1.111740 3.841057 6.856738 7.190512 2.191377 4.079380 3.654983 4.507652 2.314518 5.797037 1.797939 0.000000 5.953924 3.761972 2.047218 6.697678 7.734811 4.890502 6.789319 4.419247 3.329950 6.079366 4.583009 4.960240 1.102284 5.541274 6.691749 5.706078 2.185874 5.356684 4.389118 3.752039 3.831263 5.730150 4.887592 0.000000 7.102281 2.534072 2.114980 6.205927 8.285581 4.917530 6.889015 4.079669 2.645918 5.921134 5.115290 3.449493 1.105939 6.238907 7.156864 4.068244 2.203295 4.739742 4.259175 2.939033 4.589002 4.380823 3.305943 1.794805 0.000000 5.011765 6.590650 5.977443 2.536956 2.514828 3.282211 1.025406 4.534953 5.377411 2.061382 3.744583 6.805108 7.049541 3.332358 2.090139 8.267064 6.775589 4.509956 5.286275 5.002474 4.833051 6.191772 6.783165 7.703815 7.697752 0.000000 10.480783 3.395175 5.669931 6.251079 10.434161 6.619147 8.258117 5.354954 4.616602 6.913949 7.703824 2.172248 5.787827 8.919652 9.264947 1.105053 6.366843 4.890080 5.750193 4.630451 7.651020 2.529095 2.536068 6.663795 4.962443 8.674822 0.000000 9.840717 2.671805 4.701741 6.670594 10.328441 6.398233 8.341763 5.065053 4.039280 7.029064 7.230944 2.177183 4.566456 8.512391 9.119410 1.103579 5.374046 4.959109 5.268853 4.281406 6.944211 3.104098 2.539824 5.287490 3.592346 8.935108 1.793120 0.000000 9.754833 2.675742 4.986077 6.061364 10.055026 5.990865 7.934663 4.558882 4.067665 6.545072 6.977074 2.175458 5.361088 8.292511 8.824043 1.103281 6.317097 4.176150 4.635299 4.508443 6.773669 2.531820 3.107365 6.067371 4.593689 8.490226 1.792361 1.788272 0.000000 6.862432 4.677347 3.459072 6.976141 7.980247 5.750083 7.082559 5.520708 4.162166 6.518699 5.639052 5.285587 2.173251 6.317407 7.097810 6.154046 1.105925 6.271276 5.949178 3.864552 5.294142 6.070049 4.677565 2.513359 2.561218 7.801228 6.823886 5.710159 6.887645 0.000000 6.485014 3.685659 2.864480 5.350548 6.962712 4.514053 5.722046 4.314203 2.989159 5.053434 4.746143 4.049712 2.205850 5.480219 6.015640 5.198739 1.105012 4.897226 4.999895 2.338235 4.687079 4.643516 3.352108 3.117641 2.558293 6.353429 5.778076 5.049004 5.975658 1.781874 0.000000 5.141772 4.566561 2.753017 5.838264 6.231398 4.399423 5.524790 4.556953 3.543520 5.157389 4.082858 5.352643 2.186166 4.593689 5.380306 6.526656 1.103966 5.419303 5.031866 3.244832 3.868174 5.880837 4.889042 2.542792 3.116931 6.288452 7.261883 6.346044 7.128854 1.789686 1.792013 0.000000 0.5600039 0.1770076 0.1466451 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 43458 LenC2= 7843 LenP2D= 25439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.86D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -812.438204528670 -812.157215117874 0.280989410795 -812.699862635877 -0.542647518002 -812.807251080526 -0.107388444650 -812.826393605707 -0.019142525181 -812.831808410256 -0.005414804549 -812.832181041633 -0.000372631378 -812.832234722890 -0.000053681257 -812.832240038998 -0.000005316108 -812.832240454311 -0.000000415313 -812.832240551274 -0.000000096963 -812.832240574131 -0.000000022857 -812.832240575946 -0.000000001814 -812.832240576225 -0.000000000279 -812.832240576268 -0.000000000043 -812.832240576 15 8.010353954304e+02 -4.373239506327e+03 1.520200461227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.29134036e+00 4.72260092e-01 -9.32233803e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004698749 -0.023668820 0.007464623 0.004210464 0.015286973 0.001309886 0.008975002 -0.007436611 0.013712372 0.011883917 0.063044646 -0.021171878 0.058309437 -0.056431526 -0.001725671 0.002487283 -0.002462747 0.002576512 -0.020571232 -0.000256334 0.006450101 0.009224639 0.009273566 -0.004003445 0.001450967 0.009047147 0.024694677 -0.010497961 -0.050185453 0.017584106 -0.008547956 0.011183837 0.002461315 -0.003425732 0.002878684 0.004374193 -0.010136583 -0.007839714 0.005748056 0.007135198 0.003325205 -0.002743277 -0.037027371 0.057906289 -0.005382831 -0.006314451 0.005675317 -0.002299412 0.000947065 -0.008773852 -0.005357513 0.000171262 -0.014563485 0.000031176 -0.000151031 -0.003596286 -0.008904628 0.004775831 0.001039956 -0.003781957 0.011661916 0.004484380 -0.003465807 -0.001102058 0.000276501 -0.006219931 -0.003794805 0.006468429 -0.006388221 -0.003156703 -0.002135101 -0.008180856 -0.002590868 -0.008246139 0.000000234 -0.006064626 -0.003267425 0.002418040 -0.004263921 0.001245938 -0.005005976 -0.001447983 -0.003359874 0.001573947 0.003850825 0.000992301 -0.001558083 -0.004074970 -0.002792403 -0.002520890 0.001699833 0.004125056 -0.005138378 0.001083363 -0.001238453 0.003449519 0.063044646 0.015526922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.857310290977 -812.857322497518 -0.000012206541 -812.857322423442 0.000000074077 -812.857322539405 -0.000000115963 -812.857322539751 -0.000000000346 -812.857322542592 -0.000000002841 -812.857322542759 -0.000000000167 -812.857322542725 0.000000000034 -812.857322542756 -0.000000000031 -812.857322543 9 8.003148251391e+02 -4.334270311760e+03 1.501138529013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 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 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 -18.787225 -18.782477 -18.765643 -18.757894 -14.089208 -14.067061 -10.062052 -10.033915 -10.018204 -9.986891 -9.976201 -9.961851 -9.961108 -9.956813 -9.903079 -9.899522 -1.003528 -0.983628 -0.969634 -0.927774 -0.916900 -0.867743 -0.789448 -0.734719 -0.711723 -0.692368 -0.681998 -0.644805 -0.617649 -0.586882 -0.569153 -0.547345 -0.536328 -0.511127 -0.481127 -0.470247 -0.466620 -0.451816 -0.435179 -0.425218 -0.418853 -0.396941 -0.395198 -0.390267 -0.381710 -0.371746 -0.367556 -0.365917 -0.364813 -0.352516 -0.346013 -0.338240 -0.331501 -0.324504 -0.294551 -0.284670 -0.279519 -0.263424 -0.257568 -0.254972 -0.243034 -0.230608 -0.227324 -0.213749 -0.091055 -0.057746 -0.050599 0.029848 0.038995 0.040618 0.046643 0.050088 0.056975 0.065004 0.070718 0.075869 0.081651 0.096802 0.101676 0.106105 0.114549 0.120833 0.127409 0.130833 0.138861 0.147917 0.152515 0.157324 0.166184 0.170257 0.172345 0.175611 0.179141 0.186216 0.193618 0.200804 0.201467 0.219051 0.231323 0.245761 0.251118 0.257976 0.260247 0.265011 0.268848 0.275643 0.283615 0.290543 0.298162 0.306232 0.309773 0.316042 0.325157 0.333890 0.344866 0.346257 0.359046 0.361386 0.383888 0.386129 0.394444 0.407171 0.419310 0.425990 0.441169 0.454196 0.460143 0.462937 0.465674 0.484171 0.501897 0.509700 0.510371 0.529358 0.561555 0.586993 0.602048 0.626829 0.662564 0.691901 0.729521 0.754850 0.766205 0.771755 0.787206 0.795433 0.805842 0.811087 0.840985 0.847166 0.858298 0.872951 0.882173 0.897868 0.907596 0.920198 0.927478 0.951819 0.961109 0.985049 1.006069 1.017061 1.027391 1.053614 1.064691 1.068246 1.074900 1.080148 1.100177 1.135621 1.152071 1.169680 1.184412 1.206037 1.245571 1.247153 1.306976 1.350380 1.390389 1.497299 1.660667 1.690536 1.707059 1.755268 7.668324 22.280387 22.367786 22.434448 22.492416 22.509665 22.516109 22.595316 22.603655 22.620190 22.667249 31.431384 31.457097 41.514844 41.524099 41.538754 41.552719 29.117168 29.117365 29.117606 29.117106 22.045241 22.043759 15.958902 15.957396 15.960634 15.955003 15.955670 15.955875 15.959985 15.959657 15.957009 15.956658 2.238615 2.372048 2.557767 2.609486 2.241998 2.184833 1.103585 1.443552 1.453456 1.540440 1.663338 1.599541 1.811019 1.705792 1.501212 1.544866 1.509039 1.453897 1.399779 1.435482 1.397936 1.378472 1.326464 1.017737 1.594790 1.977364 1.270683 1.285411 1.395218 2.176064 1.567275 1.556181 1.408671 1.163691 1.285420 1.349573 1.266954 1.201365 2.033195 1.951406 1.260759 0.886361 2.148837 2.253755 2.221195 2.161587 2.426647 1.689623 1.854502 1.497822 2.243868 1.572693 1.763482 0.895489 1.451807 1.130961 0.832721 1.341855 1.205794 1.587216 1.299388 1.418722 1.141383 1.946283 1.666373 1.869894 1.294028 1.964689 1.438886 1.260710 1.374954 1.324826 1.556635 1.097886 1.255862 1.291183 1.384432 1.386786 1.587321 1.697545 1.425523 1.811377 1.407238 1.910943 1.229902 1.300918 1.368893 1.394951 1.680909 1.347553 1.466517 2.495513 1.612786 1.618853 1.901050 1.963545 1.812600 1.773999 1.836000 1.766434 2.105678 2.197069 1.699731 1.483160 2.079083 2.021135 2.358514 1.953062 1.691684 3.085666 1.363031 1.994423 1.664294 2.080265 3.263138 1.900707 2.652436 2.182554 2.004445 2.072847 2.083443 2.327194 2.213325 2.608558 2.453571 2.625480 2.575266 2.686459 2.532401 2.884336 2.685649 2.660153 2.848955 2.937308 2.695638 2.667934 2.897436 2.926093 2.872248 2.834361 2.760843 2.876272 2.907265 2.901214 2.855107 2.795714 2.812391 2.612453 2.592751 2.584266 2.586514 2.777711 2.644137 2.805686 2.769207 2.877574 2.945143 3.279113 2.706414 2.949463 2.745905 3.215448 3.608511 3.652641 5.080467 5.252982 5.208757 5.207492 3.434202 57.400172 57.398459 57.399073 57.405888 57.400533 57.403892 57.386432 57.380661 57.381833 57.387383 80.074300 80.074906 105.844155 105.844868 105.846909 105.842405 8.003148251391D+02 PT11286S Thu Feb 8 06:08:16 2018 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 Br O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.058455 -0.233503 -0.267846 -0.221011 -0.188121 -0.193540 -0.432939 -0.436983 0.041200 0.207269 0.020299 -0.219055 -0.252875 -0.380800 0.247284 -0.688794 -0.681234 0.275091 0.261877 0.219136 0.318486 0.205009 0.185802 0.227860 0.189743 0.361721 0.208242 0.236844 0.235255 0.232194 0.214789 0.250147 0.00000 -14.06706 -10.06205 -10.03391 -10.01820 -9.98689 -9.97620 -9.96185 -9.96111 -9.95681 -9.90308 -9.89952 -1.00353 -0.98363 -0.96963 -0.92777 -0.91690 -0.86774 -0.78945 -0.73472 -0.71172 -0.69237 -0.68200 -0.64480 -0.61765 -0.58688 -0.56915 -0.54735 -0.53633 -0.51113 -0.48113 -0.47025 -0.46662 -0.45182 -0.43518 -0.42522 -0.41885 -0.39694 -0.39520 -0.39027 -0.38171 -0.37175 -0.36756 -0.36592 -0.36481 -0.35252 -0.34601 -0.33824 -0.33150 -0.32450 -0.29455 -0.28467 -0.27952 -0.26342 -0.25757 -0.25497 -0.24303 -0.23061 -0.22732 -0.21375 -0.09106 -0.05775 -0.05060 0.02985 0.03900 0.04062 0.04664 0.05009 0.05698 0.06500 0.07072 0.07587 0.08165 0.09680 0.10168 0.10611 0.11455 0.12083 0.12741 0.13083 0.13886 0.14792 0.15252 0.15732 0.16618 0.17026 0.17235 0.17561 0.17914 0.18622 0.19362 0.20080 0.20147 0.21905 0.23132 0.24576 0.25112 0.25798 0.26025 0.26501 0.26885 0.27564 0.28362 0.29054 0.29816 0.30623 0.30977 0.31604 0.32516 0.33389 0.34487 0.34626 0.35905 0.36139 0.38389 0.38613 0.39444 0.40717 0.41931 0.42599 0.44117 0.45420 0.46014 0.46294 0.46567 0.48417 0.50190 0.50970 0.51037 0.52936 0.56156 0.58699 0.60205 0.62683 0.66256 0.69190 0.72952 0.75485 0.76620 0.77175 0.78721 0.79543 0.80584 0.81109 0.84099 0.84717 0.85830 0.87295 0.88217 0.89787 0.90760 0.92020 0.92748 0.95182 0.96111 0.98505 1.00607 1.01706 1.02739 1.05361 1.06469 1.06825 1.07490 1.08015 1.10018 1.13562 1.15207 1.16968 1.18441 1.20604 1.24557 1.24715 1.30698 1.35038 1.39039 1.49730 1.66067 1.69054 1.70706 1.75527 7.66832 22.28039 22.36779 22.43445 22.49242 22.50966 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6PY 6PZ 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 31 H 1S 2S 32 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.21469 0.79333 1.38695 1.01507 1.25133 0.52061 0.24944 0.44490 0.02662 0.01202 0.02069 1.13242 0.85933 0.94549 0.92117 1.15476 1.09780 1.15261 0.37718 0.28234 0.34184 1.13238 0.85937 0.94328 0.91057 1.15430 1.07833 1.18601 0.34594 0.27407 0.40462 1.13252 0.85919 0.97339 0.85647 1.26394 1.03844 1.07846 0.43441 0.27007 0.35482 1.13254 0.85913 0.97751 0.86155 1.07115 1.17273 1.12560 0.25995 0.36544 0.39508 1.15918 0.83108 0.82755 0.69177 0.99681 1.01144 1.08292 0.15084 0.13028 0.27281 1.15921 0.83106 0.83215 0.72990 1.00857 1.00964 1.09517 0.22422 0.14684 0.37268 1.17429 0.81410 0.73634 0.65994 0.79801 0.89988 0.95394 0.03599 0.18456 0.18010 1.17456 0.81400 0.76102 0.50939 0.80506 0.73487 0.93986 0.04012 -0.00039 0.13508 1.17444 0.81443 0.79272 0.12307 0.83621 0.85234 0.81920 0.16981 0.06324 0.13571 1.17441 0.81411 0.77012 0.42951 0.96403 0.81353 0.80939 0.06605 -0.01910 0.16859 1.17444 0.81423 0.74796 0.60229 0.93937 0.84394 0.79128 0.13291 0.08918 0.10153 1.17444 0.81418 0.74887 0.59630 0.80221 0.89593 0.87753 0.10033 0.12782 0.11216 1.17435 0.81412 0.72760 0.72512 0.90969 0.81392 0.85718 0.07823 0.02919 0.19783 1.17452 0.81409 0.79223 0.20501 0.88679 0.80781 0.80052 0.08701 0.07942 0.12916 1.17422 0.81436 0.72723 0.67854 0.88347 0.90421 0.93025 0.15427 0.18309 0.21968 1.17424 0.81441 0.72756 0.67513 0.92033 0.90724 0.88829 0.21292 0.19772 0.15571 0.50472 0.22777 0.50790 0.23078 0.51500 0.29131 0.50458 0.19408 0.51562 0.27252 0.51524 0.28984 0.51643 0.25867 0.51219 0.26480 0.48042 0.15291 0.50751 0.28216 0.50865 0.26478 0.50836 0.25838 0.50665 0.26895 0.51150 0.27429 0.50817 0.25379 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 Br O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.064351 -0.264933 -0.288864 -0.261713 -0.220693 -0.154679 -0.409421 -0.437158 0.086431 0.218829 0.009365 -0.237133 -0.249767 -0.327222 0.223460 -0.669333 -0.673554 0.267515 0.261322 0.193688 0.301335 0.211861 0.194924 0.224902 0.223011 0.366667 0.210335 0.226565 0.233264 0.224394 0.214207 0.238045 0.00000 -2.10755393e+00 7.29526753e-01 -6.83303042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3569 1.8543 -1.7368 5.9288 -120.7246 -116.3664 -107.6889 11.8741 3.1498 2.6473 -5.7980 -1.4397 7.2377 11.8741 3.1498 2.6473 -66.2920 217.1203 -132.4435 -65.0069 113.0259 -86.6452 -4.5070 67.0460 -49.6964 20.9119 -4290.1575 -2995.1671 -1152.7499 1099.2656 -574.3826 837.5854 553.5589 -549.4234 585.7514 -1303.0030 -874.8614 -664.7419 229.1005 -165.1457 256.1017 0 -812.8573225 2.421E-9 4.412E-6 -4.3106632,-1.0704129,5.3810761,8.828109,2.3417642,1.9681942 C01 [X(C10H15Br1N2O4)] -2.1075539 0.7295268 -0.683303 @ -0.000004127 -0.000002233 0.000002813 0.000008198 0.000004743 -0.000012950 -0.000000105 0.000005298 0.000001739 0.000000032 -0.000003601 -0.000002303 -0.000005568 -0.000003103 -0.000000862 -0.000005484 -0.000006538 0.000005076 -0.000005689 0.000002447 -0.000001867 0.000003799 0.000001098 0.000000333 -0.000011594 0.000006055 0.000002368 0.000009394 -0.000003961 -0.000004521 -0.000001210 0.000004321 -0.000003075 0.000003318 -0.000009984 0.000015003 -0.000000803 0.000003998 0.000002012 -0.000000338 -0.000000747 -0.000001498 0.000001901 -0.000013844 0.000005617 0.000000819 0.000004101 -0.000004601 -0.000002421 0.000000656 0.000001266 0.000003107 -0.000001351 -0.000002695 0.000002327 0.000002011 -0.000000280 0.000002742 -0.000000292 -0.000002172 -0.000000723 0.000000353 0.000002226 0.000003749 0.000001504 -0.000005467 0.000000929 -0.000000096 -0.000003247 -0.000001573 0.000002839 0.000001901 -0.000002516 0.000002528 0.000003486 0.000000559 -0.000006966 -0.000001019 0.000005478 0.000001906 -0.000001558 0.000003132 0.000004279 -0.000001657 0.000005112 0.000002848 -0.000001102 -0.000005046 0.000001675 0.000002882 -0.000003625 0.000000078 0.000003388 -0.000003773 -0.000000025 0.000000766 292.0219999999998 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000252089 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H15BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0219999999998 0 1 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20638.inp" -scrdir="/scratch/" chk=000252089-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 000252089 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000174 0.000042 0.103379 0.027965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.402144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.9596572854 201 463 201 64 64 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 32 32 32 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 0 292.0219999999998 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.246656 0.000000 5.229628 2.362057 0.000000 6.072115 4.524229 4.730662 0.000000 3.231565 7.777970 6.413684 4.678215 0.000000 4.208706 3.776523 2.973114 2.358356 4.136295 0.000000 4.207975 5.875902 5.070418 2.344402 2.336110 2.361773 0.000000 5.367246 2.452070 2.381256 2.810317 5.616943 1.480871 3.724663 0.000000 5.887811 1.463212 1.439517 3.656073 6.373642 2.516777 4.593933 1.540703 0.000000 4.810372 4.595065 4.172840 1.261995 3.665924 1.419528 1.401435 2.484007 3.432529 0.000000 2.887740 4.571034 3.034393 3.619567 3.663951 1.393173 2.719201 2.493619 3.229889 2.457789 0.000000 8.315941 1.482693 3.640623 4.509895 8.366089 4.524036 6.274437 3.309816 2.467899 4.948822 5.559753 0.000000 6.063126 2.943435 1.485896 5.866868 7.385670 4.319462 6.195165 3.769911 2.469753 5.382093 4.290171 4.006611 0.000000 1.933348 5.873523 4.235892 4.139013 2.451003 2.424722 2.404409 3.771670 4.476265 2.877185 1.374696 6.768283 5.316481 0.000000 2.928913 6.543953 5.238500 3.698149 1.258520 2.881144 1.432604 4.361970 5.151832 2.558798 2.477627 7.177743 6.298650 1.469249 0.000000 9.633872 2.422427 4.719537 5.888393 9.845115 5.897574 7.740107 4.555110 3.767694 6.384314 6.887830 1.527063 4.888343 8.157068 8.638946 0.000000 6.054316 3.900619 2.516568 5.916635 7.044737 4.646036 6.030010 4.461911 3.168971 5.427761 4.590082 4.597378 1.535593 5.328404 6.098316 5.648096 0.000000 6.233328 2.639240 3.335456 2.329429 6.022269 2.090278 3.885474 1.101090 2.169317 2.507063 3.356654 3.041493 4.609036 4.501931 4.809427 4.238880 5.232895 0.000000 5.379032 2.733757 2.528797 3.729441 6.090555 2.123878 4.417017 1.102815 2.157221 3.305506 2.693528 3.846474 3.969264 4.027270 4.846111 4.841264 4.943143 1.801014 0.000000 6.078173 2.115391 2.123942 3.360062 6.158468 2.736167 4.341890 2.203537 1.115665 3.262770 3.537054 2.512868 2.736831 4.575742 5.010375 3.977142 2.869060 2.583390 3.094299 0.000000 3.039610 4.332768 2.513549 4.458983 4.600878 2.103754 3.808061 2.621432 3.119146 3.405983 1.091661 5.536196 3.744570 2.166596 3.485534 6.733978 4.311630 3.651749 2.474331 3.674562 0.000000 8.285216 2.134949 4.126735 3.751606 7.983663 4.227561 5.763823 3.103760 2.752921 4.403735 5.442270 1.109990 4.767143 6.589185 6.819456 2.185714 5.270960 2.492156 3.749066 2.722277 5.597883 0.000000 8.378518 2.126768 3.769997 4.668900 8.318020 4.782136 6.306382 3.805295 2.703118 5.090246 5.757804 1.111740 3.841057 6.856738 7.190512 2.191377 4.079379 3.654983 4.507653 2.314518 5.797036 1.797939 0.000000 5.953925 3.761972 2.047218 6.697678 7.734811 4.890502 6.789319 4.419246 3.329949 6.079366 4.583009 4.960240 1.102284 5.541274 6.691749 5.706078 2.185874 5.356684 4.389118 3.752039 3.831263 5.730150 4.887591 0.000000 7.102281 2.534072 2.114980 6.205928 8.285581 4.917530 6.889014 4.079668 2.645918 5.921135 5.115290 3.449493 1.105940 6.238906 7.156864 4.068244 2.203294 4.739742 4.259175 2.939033 4.589002 4.380823 3.305942 1.794804 0.000000 5.011764 6.590650 5.977442 2.536957 2.514827 3.282211 1.025406 4.534953 5.377411 2.061382 3.744583 6.805109 7.049541 3.332358 2.090138 8.267065 6.775588 4.509955 5.286275 5.002474 4.833051 6.191772 6.783165 7.703815 7.697752 0.000000 10.480783 3.395175 5.669931 6.251079 10.434161 6.619147 8.258117 5.354954 4.616603 6.913950 7.703824 2.172248 5.787828 8.919652 9.264947 1.105053 6.366843 4.890080 5.750194 4.630451 7.651020 2.529095 2.536068 6.663794 4.962444 8.674823 0.000000 9.840716 2.671804 4.701741 6.670593 10.328441 6.398232 8.341762 5.065052 4.039280 7.029064 7.230943 2.177182 4.566456 8.512391 9.119409 1.103578 5.374045 4.959109 5.268852 4.281406 6.944210 3.104098 2.539824 5.287489 3.592346 8.935107 1.793120 0.000000 9.754832 2.675741 4.986077 6.061364 10.055025 5.990864 7.934662 4.558881 4.067665 6.545071 6.977073 2.175457 5.361088 8.292510 8.824043 1.103282 6.317096 4.176149 4.635299 4.508442 6.773668 2.531820 3.107365 6.067370 4.593689 8.490225 1.792361 1.788272 0.000000 6.862432 4.677348 3.459073 6.976142 7.980247 5.750084 7.082560 5.520708 4.162167 6.518700 5.639052 5.285588 2.173251 6.317407 7.097810 6.154046 1.105926 6.271276 5.949179 3.864553 5.294142 6.070049 4.677565 2.513359 2.561218 7.801229 6.823886 5.710159 6.887645 0.000000 6.485013 3.685659 2.864480 5.350548 6.962711 4.514052 5.722046 4.314202 2.989159 5.053433 4.746143 4.049713 2.205849 5.480218 6.015639 5.198739 1.105012 4.897226 4.999896 2.338235 4.687079 4.643516 3.352108 3.117640 2.558293 6.353428 5.778077 5.049004 5.975658 1.781874 0.000000 5.141772 4.566561 2.753017 5.838264 6.231398 4.399423 5.524790 4.556952 3.543519 5.157389 4.082858 5.352644 2.186165 4.593689 5.380305 6.526656 1.103966 5.419303 5.031866 3.244832 3.868173 5.880837 4.889042 2.542792 3.116931 6.288452 7.261883 6.346043 7.128854 1.789687 1.792013 0.000000 C10H15BrN2O4 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 0 292.0219999999998 AuxInfo=1/0/N:16,17,12,13,11,8,14,9,15,10,1,7,6,5,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:32BrOOO1O1NNCCC3C3CCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s3s8;s4s6s7;s6;s2;s3;s1s11;s5s7s14;s12;s13;s8;s8;s9;s11;s12;s12;s13;s13;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5600040 0.1770076 0.1466451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 43458 LenC2= 7843 LenP2D= 25439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.86D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -812.461405683980 -812.015345261034 0.446060422947 -812.595735079735 -0.580389818702 -812.841943006622 -0.246207926887 -812.849326784338 -0.007383777716 -812.856366262743 -0.007039478405 -812.857176352577 -0.000810089834 -812.857306128882 -0.000129776304 -812.857327699003 -0.000021570122 -812.857328984466 -0.000001285463 -812.857329901324 -0.000000916857 -812.857329919006 -0.000000017682 -812.857329921231 -0.000000002225 -812.857329921371 -0.000000000140 -812.857329921399 -0.000000000028 -812.857329921399 0.000000000000 -812.857329921 16 8.003149095295e+02 -4.334270505679e+03 1.501138608943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339115. IVT= 142561 IEndB= 142561 NGot= 939524096 MDV= 733306085 LenX= 733306085 LenY= 733265243 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210206216. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 4.15D+02 1.42D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 2.51D+02 3.61D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 8.09D-01 1.81D-01. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 7.14D-04 2.18D-03. 67 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 1.65D-07 4.32D-05. 8 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 1.23D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 1.94D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.980 20.706 151.187 -12.378 10.672 101.619 378.602 49.849 256.838 -40.681 35.418 172.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2118.900S Thu Feb 8 06:17:13 2018 -18.78723 -18.78249 -18.76564 -18.75790 -14.08919 -14.06706 -10.06205 -10.03391 -10.01820 -9.98688 -9.97621 -9.96185 -9.96111 -9.95681 -9.90308 -9.89953 -1.00352 -0.98363 -0.96964 -0.92778 -0.91689 -0.86774 -0.78945 -0.73472 -0.71172 -0.69237 -0.68200 -0.64480 -0.61765 -0.58688 -0.56916 -0.54734 -0.53632 -0.51113 -0.48112 -0.47025 -0.46662 -0.45182 -0.43518 -0.42522 -0.41885 -0.39694 -0.39520 -0.39027 -0.38171 -0.37175 -0.36756 -0.36592 -0.36481 -0.35252 -0.34601 -0.33823 -0.33150 -0.32451 -0.29455 -0.28467 -0.27952 -0.26342 -0.25757 -0.25497 -0.24304 -0.23062 -0.22733 -0.21375 -0.09106 -0.05774 -0.05060 0.02983 0.03898 0.04062 0.04665 0.05006 0.05695 0.06499 0.07072 0.07586 0.08165 0.09682 0.10167 0.10610 0.11456 0.12084 0.12741 0.13084 0.13886 0.14791 0.15252 0.15733 0.16619 0.17026 0.17234 0.17561 0.17914 0.18621 0.19362 0.20080 0.20146 0.21904 0.23132 0.24580 0.25110 0.25794 0.26023 0.26500 0.26885 0.27563 0.28363 0.29053 0.29818 0.30624 0.30977 0.31606 0.32518 0.33391 0.34492 0.34630 0.35903 0.36138 0.38390 0.38609 0.39445 0.40717 0.41930 0.42601 0.44116 0.45419 0.46011 0.46294 0.46566 0.48415 0.50189 0.50970 0.51037 0.52937 0.56156 0.58697 0.60203 0.62684 0.66257 0.69189 0.72950 0.75486 0.76619 0.77178 0.78720 0.79542 0.80584 0.81109 0.84098 0.84716 0.85831 0.87293 0.88218 0.89786 0.90760 0.92020 0.92746 0.95181 0.96109 0.98505 1.00609 1.01708 1.02739 1.05362 1.06469 1.06825 1.07490 1.08015 1.10019 1.13566 1.15208 1.16968 1.18443 1.20602 1.24557 1.24717 1.30697 1.35038 1.39041 1.49733 1.66065 1.69055 1.70707 1.75526 7.66838 22.28039 22.36779 22.43445 22.49242 22.50967 22.51611 22.59532 22.60366 22.62019 22.66725 31.43139 31.45711 41.51483 41.52411 41.53875 41.55272 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 Br O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.064387 -0.264884 -0.288954 -0.261683 -0.220696 -0.154670 -0.409421 -0.437117 0.086609 0.218682 0.009319 -0.237116 -0.249686 -0.327274 0.223529 -0.669390 -0.673558 0.267474 0.261304 0.193583 0.301421 0.211844 0.194929 0.224872 0.223016 0.366658 0.210344 0.226572 0.233278 0.224395 0.214194 0.238040 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 Br O O O O N N C C C C C C C C C C 0.064387 -0.264884 -0.288954 -0.261683 -0.220696 -0.154670 -0.042763 0.091660 0.280192 0.218682 0.310740 0.169657 0.198201 -0.327274 0.223529 0.000804 0.003071 0.00000 2.19045622e+00 -7.96147938e-01 9.56489831e-02 2.11980180e+02 2.07064223e+01 1.51186997e+02 -1.23775479e+01 1.06716030e+01 1.01618687e+02 -5.9719 -1.8790 0.0006 0.0010 0.0010 5.1776 15.5711 29.5604 33.3987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8974 29.4644 33.3268 37.8761 51.9681 68.5046 74.5197 109.5518 143.3019 168.6172 188.6722 199.1062 212.3288 229.6005 239.2694 265.3963 282.2088 307.0101 343.6130 378.0632 394.5219 412.3142 432.3065 496.9224 518.5701 561.5835 591.7302 626.0088 691.0146 711.7076 741.1574 773.8437 778.3537 802.9223 809.3159 812.0198 864.8278 896.4777 910.5004 965.9325 990.6968 1021.5781 1031.6620 1050.0285 1083.1783 1088.9873 1109.5745 1124.4613 1136.1435 1161.5609 1174.2858 1234.9912 1255.1639 1269.1776 1286.6898 1310.3990 1329.7723 1340.8180 1352.7859 1362.8310 1366.2504 1380.4497 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