Gaussian 09 GINC-KIMIK2073 CBGUSER 000224121 EM64L-G09RevD.01 2-Dec-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 346.0907999999998 0 1 AuxInfo=1/0/N:22,21,17,18,15,16,12,11,19,8,9,6,7,14,13,20,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s1s12s13;s8;s9;s15;s16s17;s5;s3s4s19;s3;s21;s11;s12;s15;s16;s5;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10355.inp" -scrdir="/scratch/" chk=000224121.chk nprocshared=4 mem=3GB #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 000224121 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 15 15 16 16 17 17 18 19 19 19 21 21 21 22 22 22 14 10 20 21 20 13 19 27 7 8 12 10 11 9 15 10 16 13 23 14 24 14 17 25 18 26 18 28 29 20 30 31 22 32 33 34 35 36 1.8964 1.2029 1.3647 1.4771 1.208 1.3823 1.4755 1.0268 1.4298 1.4725 1.3853 1.5211 1.3709 1.4318 1.384 1.4968 1.3813 1.4326 1.0874 1.3998 1.0908 1.4155 1.4108 1.0866 1.4107 1.0906 1.3924 1.0909 1.0886 1.5174 1.1204 1.1204 1.5112 1.1036 1.1036 1.0975 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 20 13 13 19 7 7 8 6 6 10 6 6 9 8 8 10 2 2 7 7 7 13 6 6 14 5 5 11 1 1 12 8 8 17 9 9 18 15 15 18 16 16 17 5 5 5 20 20 30 3 3 4 3 3 3 22 22 32 21 21 21 34 34 35 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 19 27 27 8 12 12 10 11 11 9 15 15 10 16 16 7 9 9 13 23 23 14 24 24 11 14 14 12 13 13 17 25 25 18 26 26 18 28 28 17 29 29 20 30 31 30 31 31 4 19 19 22 32 33 32 33 33 34 35 36 35 36 36 116.943 121.291 122.7099 115.999 108.6787 120.0588 131.2625 108.751 122.6598 128.5892 108.5953 131.0028 120.4019 109.4259 121.0977 129.4764 126.7518 128.6991 104.5491 117.8348 120.5917 121.5735 117.905 121.399 120.696 122.8141 118.303 118.8829 120.6927 116.6487 122.6586 118.1974 121.4206 120.3819 118.3001 120.9077 120.7922 121.3657 118.8826 119.7517 120.6371 119.2853 120.0776 109.2065 111.2653 111.2695 109.3564 109.3446 106.3414 123.3444 108.3117 128.3439 103.5019 107.4449 107.4431 113.8553 113.8549 110.1317 111.1669 111.6092 111.6103 107.8236 107.8242 106.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 19 19 27 27 13 13 13 27 27 27 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 15 15 6 6 9 9 8 8 16 16 8 8 10 10 7 7 23 23 6 6 24 24 5 5 11 11 8 8 25 25 9 9 26 26 15 15 28 28 5 5 30 30 31 31 3 3 3 32 32 32 33 33 33 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 21 21 21 13 13 13 13 19 19 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 4 19 22 32 33 11 14 11 14 20 30 31 20 30 31 10 11 10 11 9 15 9 15 14 24 14 24 2 9 2 9 13 23 13 23 10 16 10 16 17 25 17 25 2 7 2 7 18 26 18 26 5 14 5 14 1 13 1 13 1 12 1 12 18 28 18 28 17 29 17 29 16 29 16 29 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 -0.0019 179.9854 -179.9948 -59.2357 59.2474 0.0021 179.9932 179.9044 -0.1045 -179.7725 -58.9619 59.429 0.319 121.1296 -120.4795 -0.0016 179.9971 -179.9994 -0.0007 -0.0006 -179.9994 179.9969 -0.002 -0.0013 179.9985 -179.9985 0.0012 179.9943 0.0031 -0.0043 -179.9956 0.0045 -179.9927 -179.997 0.0058 0.0026 -179.9983 -179.9984 0.0007 179.9983 -0.001 -0.0004 -179.9997 -179.9945 -0.0035 0.0065 179.9975 -0.0006 180.0 179.9982 -0.0012 179.9847 -0.0063 -0.0181 179.9909 -179.996 -0.0008 0.0043 179.9995 0.0086 -179.9868 180.0 0.0046 0.0001 -179.9998 179.9994 -0.0005 0.0004 -179.9999 179.9997 -0.0005 -0.0001 -179.9998 179.9998 0.0001 179.7533 -0.2602 57.7847 -122.2288 -58.2803 121.7062 -179.9943 -59.5683 59.5782 63.6918 -175.8823 -56.7357 -63.6828 56.7431 175.8897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 10229 LenP2D= 32502. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 1.96D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00617 0.00647 0.00672 0.00692 0.00941 0.01207 0.01211 0.01465 0.01609 0.01682 0.01730 0.01780 0.01809 0.01925 0.01940 0.01985 0.02021 0.02072 0.02078 0.02092 0.02132 0.02158 0.02177 0.02194 0.02199 0.02208 0.05274 0.05436 0.05599 0.05659 0.05865 0.06434 0.09363 0.11120 0.12918 0.13472 0.15209 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16027 0.16216 0.18335 0.21276 0.21903 0.22000 0.22200 0.22259 0.22635 0.23372 0.24211 0.24555 0.25000 0.25000 0.25000 0.25000 0.25000 0.25008 0.26341 0.28178 0.30537 0.31066 0.31289 0.31522 0.31523 0.32175 0.33286 0.33286 0.33713 0.33752 0.33974 0.34411 0.34699 0.34719 0.34737 0.34788 0.34973 0.35190 0.35248 0.35291 0.36389 0.38814 0.40389 0.41304 0.43121 0.43377 0.44595 0.45611 0.46524 0.47147 0.47242 0.48570 0.49653 0.50387 0.51797 0.85247 1.01608 RFO step: Lambda=-7.65371305D-06. 1 2 3 0.00161525 0.00000197 0.00000000 0.00000091 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.71583 2.38582 2.61410 2.83874 2.36799 2.61289 2.74659 1.93797 2.69058 2.80411 2.65815 2.85125 2.63877 2.70273 2.65738 2.84332 2.65090 2.71003 2.06842 2.66534 2.06753 2.71157 2.68647 2.07055 2.68298 2.06969 2.67653 2.07125 2.06955 2.88436 2.09766 2.09785 2.87985 2.08765 2.08764 2.08816 2.08500 2.08500 2.02759 2.15714 2.09584 2.03021 1.89783 2.07980 2.30556 1.90085 2.13884 2.24350 1.89078 2.30008 2.09232 1.90226 2.12465 2.25628 2.21902 2.23111 1.83306 2.08655 2.08875 2.10788 2.06802 2.12735 2.08782 2.12087 2.12164 2.04067 2.05934 2.07135 2.15250 2.06890 2.11928 2.09500 2.06583 2.09946 2.11789 2.11734 2.08199 2.08385 2.09733 2.09529 2.09056 1.89940 1.96268 1.96264 1.88929 1.88887 1.85827 2.17677 1.92795 2.17846 1.86244 1.88438 1.88440 1.96874 1.96876 1.89148 1.91121 1.93799 1.93798 1.89090 1.89090 1.89363 -0.00035 3.14097 -3.14101 -1.02019 1.02133 -0.00010 3.14145 3.14022 -0.00142 -3.14081 -1.04771 1.04982 0.00201 2.09512 -2.09055 -0.00001 3.14151 -3.14151 0.00001 0.00000 -3.14157 3.14148 -0.00009 -0.00011 3.14151 -3.14158 0.00004 3.14158 0.00002 0.00005 -3.14150 0.00014 -3.14138 -3.14154 0.00014 0.00001 -3.14158 3.14159 0.00000 3.14158 0.00000 0.00000 -3.14158 -3.14157 -0.00002 0.00001 3.14157 0.00000 3.14159 -3.14159 0.00001 3.14137 -0.00018 -0.00031 3.14133 3.14154 0.00005 -0.00008 -3.14156 0.00025 -3.14146 -3.14139 0.00009 -0.00001 3.14159 3.14157 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 3.13982 -0.00204 1.00178 -2.14008 -1.00562 2.13570 -3.14159 -1.05422 1.05424 1.07518 -3.12064 -1.01218 -1.07515 1.01222 3.12068 0.00006 0.00000 -0.00115 0.00030 -0.00027 0.00050 -0.00020 -0.00015 0.00025 0.00009 -0.00017 -0.00038 -0.00031 0.00013 -0.00017 -0.00041 -0.00013 0.00058 -0.00022 0.00001 -0.00016 -0.00002 -0.00010 -0.00012 -0.00015 -0.00007 -0.00018 -0.00004 -0.00006 -0.00037 0.00024 0.00022 -0.00011 -0.00006 -0.00006 0.00006 -0.00014 -0.00014 0.00064 -0.00016 0.00027 -0.00011 -0.00014 0.00006 0.00008 -0.00007 -0.00002 0.00009 0.00002 0.00002 -0.00004 -0.00011 -0.00001 0.00012 -0.00009 -0.00022 0.00030 0.00005 -0.00021 0.00016 -0.00001 -0.00006 0.00006 0.00024 -0.00005 -0.00020 0.00013 -0.00025 0.00012 -0.00001 -0.00004 0.00005 -0.00001 -0.00014 0.00015 0.00004 0.00006 -0.00011 0.00003 0.00010 -0.00013 -0.00007 0.00002 0.00002 0.00005 0.00006 -0.00007 0.00014 0.00008 -0.00022 0.00008 -0.00007 -0.00007 0.00002 0.00001 0.00002 0.00018 0.00001 0.00001 -0.00009 -0.00009 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00102 0.00116 0.00019 0.00051 -0.00070 0.00008 0.00084 -0.00092 0.00003 0.00017 0.00026 0.00023 0.00036 -0.00104 0.00037 0.00072 -0.00109 0.00029 -0.00067 -0.00071 0.00039 0.00036 0.00023 0.00092 0.00006 0.00005 -0.00046 -0.00045 -0.00016 0.00001 0.00034 -0.00002 0.00024 -0.00021 0.00013 0.00014 0.00042 0.00043 -0.00048 -0.00007 -0.00112 -0.00077 -0.00036 -0.00140 0.00008 0.00008 0.00001 0.00002 -0.00002 -0.00005 0.00006 0.00003 0.00005 0.00004 -0.00004 -0.00004 0.00011 -0.00011 0.00011 -0.00011 -0.00008 -0.00009 -0.00007 -0.00008 -0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00012 0.00009 -0.00014 0.00008 0.00001 0.00000 0.00003 0.00002 0.00008 0.00007 0.00009 0.00008 0.00003 -0.00005 0.00003 -0.00005 -0.00010 -0.00002 -0.00009 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00036 0.00069 0.00000 0.00033 0.00092 0.00125 0.00002 0.00008 -0.00004 0.00043 0.00049 0.00037 -0.00046 -0.00040 -0.00053 3.71641 2.38625 2.61157 2.83968 2.36797 2.61370 2.74574 1.93773 2.69130 2.80440 2.65778 2.84935 2.63813 2.70302 2.65700 2.84171 2.65063 2.71122 2.06785 2.66516 2.06701 2.71151 2.68605 2.07017 2.68242 2.06946 2.67615 2.07111 2.06936 2.88321 2.09852 2.09865 2.87951 2.08747 2.08746 2.08834 2.08452 2.08452 2.02993 2.15621 2.09728 2.02970 1.89729 2.07993 2.30596 1.90057 2.13877 2.24385 1.89087 2.30019 2.09213 1.90169 2.12476 2.25674 2.21875 2.23008 1.83435 2.08680 2.08749 2.10889 2.06769 2.12720 2.08829 2.12153 2.12182 2.03984 2.05968 2.07017 2.15334 2.06885 2.11900 2.09534 2.06569 2.09845 2.11905 2.11754 2.08250 2.08315 2.09741 2.09613 2.08964 1.89943 1.96285 1.96290 1.88952 1.88924 1.85723 2.17715 1.92867 2.17737 1.86273 1.88372 1.88369 1.96913 1.96912 1.89171 1.91213 1.93805 1.93803 1.89044 1.89044 1.89347 -0.00034 3.14131 -3.14102 -1.01995 1.02112 0.00002 3.14158 3.14064 -0.00099 -3.14129 -1.04778 1.04870 0.00125 2.09476 -2.09195 0.00007 -3.14159 -3.14150 0.00003 -0.00002 3.14156 3.14154 -0.00006 -0.00006 3.14155 3.14157 0.00000 -3.14150 -0.00009 0.00016 3.14157 0.00006 -3.14146 3.14158 0.00005 -0.00004 3.14158 3.14156 -0.00001 -3.14158 0.00001 0.00000 -3.14159 3.14149 0.00008 -0.00013 -3.14154 0.00001 3.14159 -3.14156 0.00002 3.14145 -0.00011 -0.00022 3.14141 3.14157 0.00000 -0.00005 3.14157 0.00014 -3.14148 -3.14148 0.00008 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14019 -0.00134 1.00178 -2.13974 -1.00470 2.13695 -3.14157 -1.05415 1.05419 1.07561 -3.12015 -1.01181 -1.07561 1.01181 3.12015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001147 0.000152 0.008791 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.992009e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 15 15 16 16 17 17 18 19 19 19 21 21 21 22 22 22 14 10 20 21 20 13 19 27 7 8 12 10 11 9 15 10 16 13 23 14 24 14 17 25 18 26 18 28 29 20 30 31 22 32 33 34 35 36 1.9663 1.2625 1.3833 1.5022 1.2531 1.3827 1.4534 1.0255 1.4238 1.4839 1.4066 1.5088 1.3964 1.4302 1.4062 1.5046 1.4028 1.4341 1.0946 1.4104 1.0941 1.4349 1.4216 1.0957 1.4198 1.0952 1.4164 1.0961 1.0952 1.5263 1.11 1.1101 1.524 1.1047 1.1047 1.105 1.1033 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 20 13 13 19 7 7 8 6 6 10 6 6 9 8 8 10 2 2 7 7 7 13 6 6 14 5 5 11 1 1 12 8 8 17 9 9 18 15 15 18 16 16 17 5 5 5 20 20 30 3 3 4 3 3 3 22 22 32 21 21 21 34 34 35 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 19 27 27 8 12 12 10 11 11 9 15 15 10 16 16 7 9 9 13 23 23 14 24 24 11 14 14 12 13 13 17 25 25 18 26 26 18 28 28 17 29 29 20 30 31 30 31 31 4 19 19 22 32 33 32 33 33 34 35 36 35 36 36 116.1725 123.5949 120.0826 116.3225 108.7374 119.1636 132.099 108.9109 122.5462 128.5428 108.3339 131.7847 119.8813 108.9914 121.7332 129.2754 127.1403 127.8334 105.0263 119.5506 119.6766 120.7728 118.4887 121.888 119.6234 121.5168 121.5612 116.922 117.9914 118.6797 123.3289 118.5392 121.4259 120.0349 118.3632 120.2904 121.3463 121.3149 119.2891 119.396 120.1681 120.0514 119.7805 108.8274 112.4533 112.4511 108.2483 108.2245 106.4709 124.7199 110.4634 124.8167 106.7102 107.9673 107.9681 112.8003 112.8017 108.3736 109.5043 111.0385 111.038 108.3405 108.3405 108.497 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 19 19 27 27 13 13 13 27 27 27 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 15 15 6 6 9 9 8 8 16 16 8 8 10 10 7 7 23 23 6 6 24 24 5 5 11 11 8 8 25 25 9 9 26 26 15 15 28 28 5 5 30 30 31 31 3 3 3 32 32 32 33 33 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 20 20 21 21 21 13 13 13 13 19 19 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 4 19 22 32 33 11 14 11 14 20 30 31 20 30 31 10 11 10 11 9 15 9 15 14 24 14 24 2 9 2 9 13 23 13 23 10 16 10 16 17 25 17 25 2 7 2 7 18 26 18 26 5 14 5 14 1 13 1 13 1 12 1 12 18 28 18 28 17 29 17 29 16 29 16 29 3 4 3 4 3 4 34 35 36 34 35 36 34 35 -0.0202 179.9644 -179.9664 -58.4526 58.5178 -0.0059 179.9916 179.9212 -0.0813 -179.9551 -60.0291 60.1502 0.1153 120.0413 -119.7794 -0.0008 -180.0045 -179.9954 0.0008 0.0001 180.0011 179.9938 -0.0052 -0.0062 179.9953 180.0006 0.0021 -180.001 0.0011 0.003 180.0051 0.0078 -179.9875 180.0032 0.0079 0.0006 180.001 179.9997 0.0001 -180.001 -0.0002 0.0001 -179.999 180.0011 -0.001 0.0007 -180.0014 -0.0001 180.0 -179.9996 0.0004 179.9872 -0.0104 -0.0176 179.9848 179.9967 0.0031 -0.0047 180.0017 0.0141 -179.9924 -179.9883 0.0052 -0.0003 180.0 -180.0011 -0.0009 -0.0001 180.0003 -180.0002 0.0002 0.0003 -180.0001 -180.0 -0.0003 179.8987 -0.1166 57.398 -122.6173 -57.6179 122.3667 -179.9998 -60.4026 60.4032 61.6035 -178.7993 -57.9934 -61.6015 57.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0907999999998 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1.094089 3.482535 2.170691 3.236080 5.458377 4.652937 5.590915 5.955760 7.033029 9.477931 10.696188 5.048990 0.000000 5.724416 5.796203 10.467680 9.543291 6.946573 2.971214 4.293787 2.187395 3.459372 4.576441 5.443439 3.224486 5.614421 4.630459 1.095686 3.964312 2.186509 3.461633 8.078408 9.360731 11.800481 12.878241 6.413415 2.745607 0.000000 8.746185 2.999632 10.405838 10.614103 7.975460 4.531706 4.302094 3.464841 2.171917 2.915946 5.530386 5.919128 6.747010 6.857176 3.963883 1.095232 3.458631 2.198435 8.319085 9.845409 11.907718 12.458625 5.729251 6.435791 5.059491 0.000000 2.639255 6.505150 3.825462 2.259173 1.025530 4.839097 4.537544 6.322350 6.875379 5.959832 3.384555 4.075173 2.094051 2.668908 7.357239 8.276164 8.686097 9.092301 2.118032 2.457588 4.811999 6.163126 3.748139 4.762911 7.298669 8.835382 0.000000 8.191026 6.342081 12.362962 11.727862 9.036277 4.796394 5.772160 3.422998 3.893995 5.380237 7.124261 5.510229 7.657392 6.908196 2.178743 3.446779 1.096059 2.175177 9.987944 11.386510 13.775521 14.713121 7.907156 5.217542 2.506262 4.361272 9.533149 0.000000 9.434903 5.318605 12.360242 12.195935 9.467910 5.383243 5.795536 3.924742 3.421078 4.795379 7.178548 6.538403 8.116985 7.787603 3.460199 2.184585 2.178595 1.095159 10.107430 11.609200 13.844264 14.557117 7.665295 6.644092 4.356713 2.537982 10.175984 2.498297 0.000000 5.171217 5.217959 2.622362 3.169193 2.139400 5.296550 4.287206 6.574727 6.541036 5.218029 2.951502 5.267883 2.860242 4.213434 7.884565 7.809321 8.968866 8.943793 1.110036 2.150108 4.049731 4.856937 2.430151 6.262549 8.201211 8.037815 2.877563 9.976924 9.933521 0.000000 5.171006 5.219886 2.623715 3.167717 2.139449 5.297912 4.288820 6.576247 6.542779 5.219863 2.952977 5.268797 2.861013 4.214010 7.885995 7.811121 8.970424 8.945510 1.110133 2.149869 4.050210 4.858068 2.431744 6.263315 8.202457 8.039693 2.876318 9.978427 9.935276 1.778581 0.000000 7.268706 9.414328 2.121530 2.719008 5.020642 9.183178 8.387806 10.589982 10.729918 9.439549 7.002287 8.735334 6.358134 7.384351 11.806181 12.035818 13.013565 13.124111 4.107042 2.701532 1.104739 2.201751 6.584772 9.521674 11.920481 12.283258 4.826682 13.964507 14.141992 4.619876 4.261058 0.000000 7.267748 9.414626 2.121535 2.719652 5.020582 9.182643 8.387630 10.589426 10.729635 9.439532 7.002339 8.734588 6.357892 7.383691 11.805426 12.035556 13.012870 13.123638 4.107710 2.702010 1.104732 2.201763 6.585284 9.520727 11.919548 12.283183 4.826782 13.963692 14.141542 4.262185 4.620933 1.791724 0.000000 9.524873 10.576827 3.399553 4.908236 6.984026 10.997006 10.012144 12.329358 12.257075 10.849698 8.632932 10.735767 8.256666 9.437170 13.629077 13.475488 14.743856 14.681074 5.791030 4.576366 2.160545 1.105008 7.983630 11.607335 13.863998 13.559780 6.970926 15.750720 15.643003 5.885853 5.886612 2.549543 2.549547 0.000000 9.024916 9.220597 2.683042 4.683684 6.214676 9.953600 8.870156 11.211872 11.022666 9.583224 7.534101 9.851622 7.361310 8.643017 12.548782 12.186203 13.590250 13.433480 4.890811 3.994396 2.178766 1.103334 6.784694 10.791727 12.873024 12.206305 6.411148 14.622638 14.360960 4.692011 5.021433 3.115843 2.549489 1.790436 0.000000 9.025672 9.220309 2.683040 4.683292 6.214718 9.954095 8.870328 11.212401 11.022950 9.583252 7.534058 9.852279 7.361516 8.643574 12.549494 12.186473 13.590920 13.433950 4.890250 3.994066 2.178759 1.103333 6.784207 10.792554 12.873885 12.206396 6.411060 14.623420 14.361414 5.019014 4.692549 2.549449 3.115844 1.790434 1.790840 0.000000 0.3475800 0.1027527 0.0794279 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 10170 LenP2D= 32215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 1.98D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -948.451766059571 -948.446540490992 0.005225568579 -948.706544961777 -0.260004470785 -948.579757248078 0.126787713699 -948.796619198095 -0.216861950017 -948.816248642354 -0.019629444259 -948.817273995767 -0.001025353413 -948.817552971855 -0.000278976087 -948.817563697764 -0.000010725909 -948.817566042757 -0.000002344993 -948.817566327956 -0.000000285199 -948.817566375972 -0.000000048016 -948.817566380775 -0.000000004803 -948.817566381206 -0.000000000431 -948.817566381318 -0.000000000112 -948.817566381306 0.000000000012 -948.817566381 16 9.363931287987e+02 -5.347138583773e+03 1.891969815039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207613 IEndB= 207613 NGot= 402653184 MDV= 402524462 LenX= 402524462 LenY= 402462020 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. Fock matrices will be formed incrementally for 20 cycles. -8.41533524e-01 1.00594375e-01 -1.27848477e-03 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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005291871 0.027599395 -0.000037805 -0.021826080 -0.085469640 0.000169747 0.004081147 -0.015251176 0.000007967 -0.014665211 0.067067363 -0.000043626 -0.015409586 -0.023399972 0.000068797 0.002636125 -0.016988214 0.000023397 0.024056503 0.001389699 -0.000046446 -0.011848210 -0.010287698 0.000032232 -0.007149584 0.010225190 -0.000016703 0.013873319 0.082342742 -0.000138119 -0.016540962 0.005476913 0.000015659 0.000978240 0.011475210 -0.000015381 -0.013868364 -0.000140037 0.000026773 0.009202096 -0.008026766 0.000005386 0.005768793 0.007095559 -0.000018475 0.007286176 -0.010033736 0.000007092 0.006429420 0.013496626 -0.000031907 0.007744071 -0.012807800 0.000014185 0.016920066 0.006299729 -0.000023580 0.022318083 -0.053438901 0.000077454 0.000447404 -0.001545434 0.000007438 -0.007740258 -0.006958109 -0.000030050 -0.002511627 -0.003538094 0.000018493 0.000102398 0.002704624 -0.000005811 0.000198004 0.006011308 -0.000009619 -0.000408337 -0.003305546 0.000005801 0.003750853 -0.001870088 -0.000033431 0.003355825 0.001307944 -0.000006592 0.004508892 -0.001212471 -0.000003626 -0.002948533 0.003548123 0.005001229 -0.002894401 0.003422321 -0.004995121 -0.003789913 0.001095757 -0.001066327 -0.003791590 0.001092612 0.001045980 -0.005062804 0.000924971 -0.000015547 0.001056842 0.000850938 -0.003628556 0.001033075 0.000846657 0.003639092 0.085469640 0.016138798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.834308884519 -948.834565861164 -0.000256976645 -948.834382060786 0.000183800377 -948.834603180064 -0.000221119278 -948.834613549780 -0.000010369716 -948.834613832224 -0.000000282444 -948.834613909727 -0.000000077503 -948.834613917784 -0.000000008057 -948.834613918283 -0.000000000499 -948.834613918365 -0.000000000082 -948.834613918429 -0.000000000064 -948.834613918 11 9.354187218186e+02 -5.311755923656e+03 1.874858148939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207613 IEndB= 207613 NGot= 402653184 MDV= 402524462 LenX= 402524462 LenY= 402462020 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827855 -18.786071 -18.760665 -14.032157 -10.053739 -9.991099 -9.976407 -9.974009 -9.969855 -9.969806 -9.929292 -9.928915 -9.923835 -9.923760 -9.921810 -9.920644 -9.919189 -9.918043 -9.915821 -9.915622 -9.908727 -1.031842 -0.955778 -0.950761 -0.883227 -0.818861 -0.790387 -0.763214 -0.735712 -0.722540 -0.702691 -0.688141 -0.683474 -0.647351 -0.609211 -0.594881 -0.575569 -0.557237 -0.534736 -0.525446 -0.523464 -0.489401 -0.471466 -0.463477 -0.459173 -0.448405 -0.434390 -0.430466 -0.421326 -0.413292 -0.406308 -0.400190 -0.394816 -0.389671 -0.384893 -0.374979 -0.369318 -0.368122 -0.363769 -0.352594 -0.349607 -0.332145 -0.331904 -0.326828 -0.320885 -0.318848 -0.309710 -0.292153 -0.283827 -0.277830 -0.267710 -0.255147 -0.239425 -0.236336 -0.232287 -0.207335 -0.180334 -0.118093 -0.067622 -0.066612 -0.054458 -0.041773 -0.007020 0.009740 0.030281 0.036335 0.049275 0.050395 0.073787 0.082128 0.083814 0.093602 0.097901 0.104416 0.110199 0.112675 0.119149 0.124185 0.130245 0.136951 0.145375 0.147840 0.156910 0.160392 0.164724 0.171608 0.177964 0.180025 0.185949 0.189439 0.196684 0.207979 0.216024 0.224986 0.236221 0.236440 0.250614 0.253143 0.258100 0.260213 0.262082 0.269849 0.271494 0.272597 0.276895 0.284353 0.291607 0.295755 0.295965 0.304913 0.310039 0.320125 0.324622 0.333122 0.342071 0.346357 0.349386 0.356608 0.361959 0.363790 0.365570 0.367909 0.373517 0.380935 0.386605 0.390409 0.405942 0.408353 0.409897 0.411297 0.433396 0.441353 0.441889 0.444200 0.456635 0.457457 0.460572 0.468214 0.472427 0.479042 0.496953 0.497848 0.511902 0.523210 0.529054 0.536804 0.545521 0.550602 0.571645 0.586362 0.597471 0.603004 0.612510 0.632801 0.640522 0.648243 0.678599 0.707788 0.714442 0.720737 0.753153 0.774998 0.779401 0.784923 0.798608 0.818536 0.824485 0.837147 0.843367 0.847195 0.852713 0.892627 0.904383 0.911755 0.925726 0.934759 0.951780 0.959021 0.984056 1.002107 1.004995 1.021040 1.031105 1.045837 1.054155 1.069772 1.077746 1.086704 1.097642 1.131265 1.144813 1.158748 1.173602 1.203062 1.210651 1.223161 1.241438 1.247090 1.280702 1.334631 1.362101 1.389163 1.451192 1.528616 1.632328 1.708828 1.721948 8.041491 22.239916 22.388668 22.436849 22.473282 22.498057 22.571832 22.584002 22.594320 22.603100 22.606228 22.628072 22.672950 22.699360 22.727261 22.743206 22.783884 22.814208 31.530233 41.488855 41.514531 41.553188 29.115574 29.117134 29.116863 22.045451 15.956426 15.954563 15.956292 15.959745 15.956497 15.956654 15.953693 15.952500 15.951852 15.953003 15.956152 15.950813 15.954227 15.954664 15.951440 15.956124 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0.13129 0.22854 0.51284 0.19602 0.51221 0.22763 0.51553 0.23875 0.51271 0.20960 0.47774 0.17305 0.51538 0.25532 0.51507 0.25047 0.50542 0.23478 0.50539 0.23489 0.51266 0.25221 0.51266 0.25220 0.50659 0.27662 0.50821 0.25846 0.50821 0.25848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.016223 -0.158730 -0.252619 -0.243268 -0.437818 0.278613 0.250061 0.288742 0.215890 -0.320352 -0.568130 -0.371157 0.678760 -0.524844 -0.404128 -0.421333 -0.217569 -0.236981 -0.462390 0.222514 -0.224054 -0.668316 0.291141 0.260151 0.245716 0.277690 0.349210 0.229292 0.234467 0.259798 0.259712 0.235134 0.235143 0.216789 0.233328 0.233316 0.00000 -9.55344469e-01 9.62820451e-02 -4.65519895e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4282 0.2447 -0.0012 2.4405 -88.6643 -145.6508 -139.9436 18.3310 -0.0052 0.0029 36.0886 -20.8979 -15.1907 18.3310 -0.0052 0.0029 -56.5693 -56.5637 0.2454 40.1886 -97.4967 -0.0472 -4.2875 -36.9501 0.0316 -0.0307 -9739.1590 -2763.6864 -172.3064 459.3325 -0.2299 77.3147 0.6233 -0.8470 0.6304 -2514.0587 -2241.4166 -493.9023 0.0752 -0.3596 10.6343 0 -948.8346139 7.542E-9 2.78E-4 26.8310111,-15.5370816,-11.2939295,13.6286264,-0.0038554,0.0021671 C01 [X(C17H14Br1N1O3)] -0.9553445 0.096282 -0.0004655 @ -0.000115908 0.000004209 -0.000001592 0.000053020 -0.000009888 -0.000001584 0.000873379 0.001263881 0.000004973 0.000230127 -0.000212825 -0.000005239 -0.000533090 0.000377159 0.000013138 -0.000037627 0.000503151 0.000001623 -0.000321182 -0.000796480 -0.000000310 0.000123480 0.000155783 -0.000000982 -0.000133839 -0.000677973 -0.000001700 0.000136580 0.000824470 0.000006030 0.000441266 -0.000411378 -0.000003553 0.000099420 0.000023017 -0.000002133 -0.000046784 0.000270662 0.000000539 0.000255977 -0.000146479 0.000007616 0.000014907 -0.000043497 0.000000651 0.000212437 0.000139410 -0.000000368 -0.000089623 -0.000060482 0.000000130 -0.000160837 -0.000003931 -0.000000253 -0.000341605 0.000700231 0.000028608 -0.000422740 -0.000995655 0.000002376 -0.000510700 -0.000265942 0.000004014 0.000174633 0.000155185 -0.000002164 0.000263790 0.000105472 -0.000003759 -0.000029548 -0.000168190 -0.000000076 -0.000037788 -0.000123031 -0.000000298 -0.000142997 0.000060119 0.000000008 -0.000103215 -0.000219274 -0.000018006 0.000010745 -0.000092421 0.000000031 -0.000000740 0.000125143 0.000000094 0.000074071 -0.000192281 -0.000143186 0.000081451 -0.000197515 0.000118141 0.000084154 -0.000038926 -0.000022493 0.000085774 -0.000040269 0.000019433 -0.000075186 -0.000118524 -0.000000255 -0.000056243 0.000053620 0.000118274 -0.000055560 0.000053448 -0.000117728 346.0907999999998 AuxInfo=1/0/N:22,21,17,18,15,16,12,11,19,8,9,6,7,14,13,20,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s1s12s13;s8;s9;s15;s16s17;s5;s3s4s19;s3;s21;s11;s12;s15;s16;s5;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000224121 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.0907999999998 0 1 AuxInfo=1/0/N:22,21,17,18,15,16,12,11,19,8,9,6,7,14,13,20,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s1s12s13;s8;s9;s15;s16s17;s5;s3s4s19;s3;s21;s11;s12;s15;s16;s5;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10833.inp" -scrdir="/scratch/" chk=000224121-Freq.chk nprocshared=4 mem=3GB #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 000224121 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 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| 0.001262 0.000277 0.009001 0.002583 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.067036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.6444875148 249 579 249 77 77 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0907999999998 AuxInfo=1/0/N:22,21,17,18,15,16,12,11,19,8,9,6,7,14,13,20,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s1s12s13;s8;s9;s15;s16s17;s5;s3s4s19;s3;s21;s11;s12;s15;s16;s5;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.179113 0.000000 6.462870 7.489737 0.000000 4.645776 7.972636 2.336321 0.000000 3.150117 5.531614 3.644645 2.732945 0.000000 4.226340 3.606256 7.599026 6.968619 4.252556 0.000000 4.739510 2.484094 6.651563 6.422568 3.718315 1.423792 0.000000 5.550250 3.612774 8.945331 8.436260 5.710160 1.483872 2.363558 0.000000 6.585419 2.487598 8.948645 8.812925 6.100521 2.362744 2.391141 1.430225 0.000000 6.229119 1.262519 7.595141 7.698266 5.070760 2.386668 1.508815 2.389565 1.504618 0.000000 4.265050 3.142338 5.261229 5.092735 2.457948 2.473102 1.396379 3.701321 3.761124 2.617630 0.000000 2.908454 4.871003 7.362029 6.319165 3.762907 1.406631 2.440838 2.641806 3.747298 3.715320 2.860932 0.000000 2.938285 4.559727 4.869026 4.107819 1.382685 2.870019 2.445757 4.329272 4.786010 3.893351 1.434084 2.504442 0.000000 1.966331 5.220583 6.102372 4.920449 2.459196 2.420864 2.773210 3.863856 4.724904 4.266163 2.445189 1.410437 1.434898 0.000000 6.145741 4.884421 10.233143 9.549165 6.861398 2.638210 3.745585 1.406222 2.454996 3.721146 5.038149 3.363914 5.484920 4.746701 0.000000 7.924187 3.168287 10.218249 10.189570 7.488272 3.702795 3.770586 2.474646 1.402794 2.627550 5.111751 5.042089 6.185057 6.101692 2.868752 0.000000 7.566157 5.252125 11.367343 10.840596 8.124323 3.872739 4.738649 2.430773 2.797975 4.285516 6.110985 4.758542 6.741644 6.118550 1.421620 2.458238 0.000000 8.348999 4.564692 11.368002 11.131805 8.400561 4.289576 4.756881 2.829708 2.424021 3.873919 6.149075 5.448424 7.042000 6.692450 2.473882 1.419771 1.416358 0.000000 4.581649 5.560536 2.391573 2.466570 1.453434 5.211519 4.332266 6.578766 6.686539 5.427153 2.936583 5.003714 2.499645 3.814772 7.848147 8.009997 9.007249 9.084778 0.000000 5.088304 7.068032 1.383323 1.253085 2.423638 6.590419 5.818751 8.004856 8.190872 6.951905 4.430653 6.186539 3.753829 4.864264 9.224115 9.526361 10.435083 10.575569 1.526336 0.000000 7.367758 8.989853 1.502196 2.777904 4.873345 8.989057 8.107527 10.369657 10.427894 9.089846 6.712033 8.635964 6.186743 7.311448 11.627249 11.709948 12.798329 12.842662 3.791083 2.450165 0.000000 8.771170 9.473597 2.428065 4.263372 6.068252 9.982590 8.958608 11.290137 11.179987 9.762165 7.589162 9.789008 7.292605 8.527289 12.606332 12.386013 13.695816 13.603345 4.801858 3.714980 1.523951 0.000000 5.142352 2.948752 4.707625 5.026274 2.727325 3.455534 2.159028 4.518011 4.274250 2.887548 1.094563 3.955085 2.204743 3.452148 5.904608 5.512297 6.853317 6.697950 2.618267 4.136920 6.203294 6.905842 0.000000 2.979450 5.791460 8.269922 7.020254 4.629143 2.191257 3.448576 2.984366 4.307371 4.577758 3.954674 1.094089 3.482535 2.170692 3.236080 5.458377 4.652937 5.590915 5.955760 7.033030 9.477931 10.696188 5.048990 0.000000 5.724416 5.796203 10.467679 9.543290 6.946573 2.971214 4.293786 2.187394 3.459371 4.576440 5.443439 3.224486 5.614420 4.630459 1.095685 3.964311 2.186509 3.461633 8.078408 9.360730 11.800480 12.878240 6.413414 2.745607 0.000000 8.746185 2.999632 10.405838 10.614102 7.975460 4.531705 4.302094 3.464841 2.171916 2.915945 5.530386 5.919128 6.747009 6.857176 3.963883 1.095233 3.458632 2.198435 8.319084 9.845409 11.907717 12.458625 5.729250 6.435791 5.059491 0.000000 2.639255 6.505149 3.825461 2.259173 1.025529 4.839097 4.537543 6.322350 6.875380 5.959832 3.384555 4.075173 2.094051 2.668907 7.357239 8.276164 8.686097 9.092301 2.118032 2.457588 4.811999 6.163126 3.748139 4.762911 7.298668 8.835382 0.000000 8.191026 6.342081 12.362962 11.727861 9.036277 4.796394 5.772160 3.422998 3.893995 5.380238 7.124261 5.510229 7.657391 6.908197 2.178743 3.446779 1.096059 2.175178 9.987944 11.386511 13.775521 14.713122 7.907156 5.217542 2.506262 4.361273 9.533149 0.000000 9.434903 5.318604 12.360241 12.195934 9.467909 5.383242 5.795536 3.924742 3.421077 4.795378 7.178548 6.538402 8.116985 7.787603 3.460199 2.184584 2.178595 1.095159 10.107429 11.609200 13.844263 14.557117 7.665295 6.644092 4.356712 2.537982 10.175983 2.498297 0.000000 5.171217 5.217960 2.622361 3.169192 2.139400 5.296550 4.287206 6.574728 6.541037 5.218029 2.951502 5.267883 2.860243 4.213434 7.884565 7.809321 8.968867 8.943793 1.110036 2.150108 4.049730 4.856937 2.430151 6.262549 8.201211 8.037815 2.877563 9.976924 9.933521 0.000000 5.171006 5.219885 2.623714 3.167717 2.139449 5.297912 4.288820 6.576248 6.542780 5.219863 2.952977 5.268797 2.861013 4.214010 7.885995 7.811121 8.970425 8.945509 1.110132 2.149869 4.050210 4.858068 2.431744 6.263315 8.202456 8.039692 2.876317 9.978427 9.935276 1.778580 0.000000 7.268705 9.414328 2.121530 2.719007 5.020641 9.183178 8.387805 10.589983 10.729918 9.439548 7.002286 8.735333 6.358134 7.384351 11.806181 12.035818 13.013566 13.124110 4.107042 2.701532 1.104739 2.201751 6.584772 9.521674 11.920480 12.283258 4.826681 13.964507 14.141992 4.619876 4.261058 0.000000 7.267747 9.414626 2.121535 2.719652 5.020582 9.182642 8.387629 10.589426 10.729635 9.439532 7.002338 8.734588 6.357893 7.383690 11.805426 12.035556 13.012870 13.123638 4.107710 2.702010 1.104732 2.201763 6.585284 9.520727 11.919548 12.283182 4.826782 13.963692 14.141541 4.262184 4.620933 1.791724 0.000000 9.524872 10.576827 3.399553 4.908235 6.984026 10.997005 10.012144 12.329358 12.257075 10.849698 8.632932 10.735767 8.256666 9.437169 13.629078 13.475488 14.743856 14.681074 5.791029 4.576365 2.160544 1.105008 7.983630 11.607335 13.863997 13.559779 6.970926 15.750720 15.643003 5.885853 5.886612 2.549543 2.549547 0.000000 9.024916 9.220597 2.683042 4.683683 6.214675 9.953599 8.870155 11.211872 11.022665 9.583224 7.534100 9.851622 7.361310 8.643016 12.548781 12.186203 13.590250 13.433479 4.890810 3.994396 2.178765 1.103334 6.784693 10.791727 12.873023 12.206304 6.411148 14.622638 14.360959 4.692011 5.021432 3.115843 2.549488 1.790436 0.000000 9.025672 9.220309 2.683040 4.683292 6.214718 9.954094 8.870328 11.212401 11.022950 9.583252 7.534058 9.852278 7.361517 8.643574 12.549494 12.186473 13.590920 13.433950 4.890250 3.994066 2.178759 1.103333 6.784207 10.792555 12.873885 12.206395 6.411060 14.623420 14.361414 5.019013 4.692549 2.549450 3.115844 1.790434 1.790839 0.000000 C17H14BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0907999999998 AuxInfo=1/0/N:22,21,17,18,15,16,12,11,19,8,9,6,7,14,13,20,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s1s12s13;s8;s9;s15;s16s17;s5;s3s4s19;s3;s21;s11;s12;s15;s16;s5;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3475800 0.1027527 0.0794279 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= 12720 NPrTT= 65109 LenC2= 10170 LenP2D= 32215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 1.98D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -948.478481034574 -948.490593447306 -0.012112412732 -947.742809129074 0.747784318232 -948.663670117050 -0.920860987976 -948.736063251817 -0.072393134767 -948.768079943297 -0.032016691480 -948.832555562317 -0.064475619020 -948.834202621697 -0.001647059379 -948.834531356345 -0.000328734649 -948.834598995467 -0.000067639122 -948.834604336381 -0.000005340914 -948.834605335962 -0.000000999582 -948.834605658618 -0.000000322656 -948.834605685470 -0.000000026852 -948.834605698585 -0.000000013115 -948.834605700993 -0.000000002407 -948.834605701261 -0.000000000268 -948.834605701345 -0.000000000084 -948.834605701365 -0.000000000020 -948.834605701 19 9.354187718244e+02 -5.311756095730e+03 1.874858230689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 208021 IEndB= 208021 NGot= 402653184 MDV= 402524054 LenX= 402524054 LenY= 402461612 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652571 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.13D+03 1.69D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.57D+02 2.71D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.41D+00 1.09D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.51D-03 3.95D-03. 90 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.15D-07 4.53D-05. 21 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.00D-11 9.07D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.43D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.14D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.165 22.844 253.084 -0.048 0.031 93.079 691.753 36.935 576.430 -0.147 0.108 143.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3793.100S Sat Dec 2 17:51:24 2017 -18.82786 -18.78607 -18.76066 -14.03216 -10.05374 -9.99110 -9.97641 -9.97401 -9.96985 -9.96981 -9.92929 -9.92891 -9.92383 -9.92376 -9.92181 -9.92064 -9.91919 -9.91804 -9.91582 -9.91562 -9.90873 -1.03184 -0.95578 -0.95076 -0.88323 -0.81886 -0.79039 -0.76321 -0.73571 -0.72254 -0.70269 -0.68814 -0.68347 -0.64735 -0.60921 -0.59488 -0.57557 -0.55724 -0.53474 -0.52545 -0.52346 -0.48940 -0.47147 -0.46348 -0.45917 -0.44840 -0.43439 -0.43047 -0.42133 -0.41329 -0.40631 -0.40019 -0.39482 -0.38967 -0.38489 -0.37498 -0.36932 -0.36812 -0.36377 -0.35259 -0.34961 -0.33214 -0.33190 -0.32683 -0.32088 -0.31885 -0.30971 -0.29215 -0.28383 -0.27783 -0.26771 -0.25515 -0.23942 -0.23634 -0.23229 -0.20734 -0.18033 -0.11809 -0.06762 -0.06661 -0.05446 -0.04177 -0.00702 0.00974 0.03028 0.03633 0.04927 0.05039 0.07379 0.08213 0.08381 0.09360 0.09790 0.10442 0.11020 0.11267 0.11915 0.12418 0.13025 0.13695 0.14538 0.14784 0.15691 0.16039 0.16473 0.17161 0.17796 0.18003 0.18595 0.18944 0.19668 0.20798 0.21602 0.22498 0.23622 0.23644 0.25061 0.25314 0.25810 0.26022 0.26208 0.26985 0.27150 0.27260 0.27690 0.28435 0.29161 0.29576 0.29597 0.30491 0.31004 0.32012 0.32462 0.33312 0.34207 0.34636 0.34939 0.35661 0.36196 0.36379 0.36557 0.36791 0.37352 0.38094 0.38661 0.39041 0.40594 0.40835 0.40990 0.41130 0.43340 0.44135 0.44189 0.44420 0.45663 0.45746 0.46057 0.46822 0.47243 0.47904 0.49696 0.49785 0.51190 0.52322 0.52906 0.53680 0.54552 0.55060 0.57164 0.58636 0.59747 0.60300 0.61251 0.63280 0.64052 0.64824 0.67860 0.70779 0.71444 0.72074 0.75316 0.77500 0.77940 0.78492 0.79861 0.81854 0.82449 0.83715 0.84337 0.84720 0.85271 0.89263 0.90438 0.91175 0.92573 0.93476 0.95178 0.95902 0.98406 1.00211 1.00500 1.02104 1.03111 1.04584 1.05416 1.06977 1.07775 1.08670 1.09765 1.13126 1.14481 1.15876 1.17360 1.20306 1.21065 1.22317 1.24144 1.24709 1.28071 1.33463 1.36210 1.38916 1.45119 1.52861 1.63233 1.70882 1.72195 8.04149 22.23992 22.38867 22.43685 22.47328 22.49806 22.57183 22.58400 22.59432 22.60310 22.60623 22.62807 22.67295 22.69936 22.72726 22.74321 22.78388 22.81421 31.53023 41.48885 41.51453 41.55319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.016229 -0.158736 -0.252618 -0.243270 -0.437836 0.278651 0.250098 0.288715 0.215933 -0.320343 -0.568149 -0.371193 0.678806 -0.524868 -0.404149 -0.421350 -0.217571 -0.236983 -0.462387 0.222526 -0.224070 -0.668307 0.291129 0.260152 0.245716 0.277691 0.349212 0.229291 0.234466 0.259795 0.259710 0.235137 0.235146 0.216788 0.233326 0.233314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O N C C C C C C C C C C C C C C C C C 0.016229 -0.158736 -0.252618 -0.243270 -0.088624 0.278651 0.250098 0.288715 0.215933 -0.320343 -0.277020 -0.111042 0.678806 -0.524868 -0.158433 -0.143659 0.011720 -0.002517 0.057119 0.222526 0.246213 0.015121 0.00000 9.56495858e-01 8.39686671e-02 2.89820130e-04 3.90164697e+02 2.28436651e+01 2.53084228e+02 -4.78481337e-02 3.06305636e-02 9.30789190e+01 -2.9259 -0.0011 0.0005 0.0009 3.1644 3.9344 21.7558 39.5995 41.7897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7512 39.5960 41.6121 63.8752 67.6973 74.4074 111.6193 122.0338 126.0530 142.7505 160.8685 169.8894 207.7351 217.6011 222.9773 236.3575 247.9756 277.4660 336.3733 352.1085 391.2159 415.7532 420.2952 436.4474 492.5154 513.2795 535.6074 549.0690 587.1429 590.7813 601.7719 618.0939 651.2274 680.6451 706.5485 723.6027 750.2560 756.7161 777.3822 800.5209 814.5705 826.0542 857.3029 887.4660 893.2787 908.6787 921.4548 966.9623 980.7935 993.7414 1000.5709 1002.9671 1020.2707 1031.5891 1077.4270 1112.1415 1115.5422 1131.5728 1136.1977 1163.5467 1173.6892 1186.0271 1205.0107 1210.7260 1240.5062 1251.6835 1283.8045 1298.1958 1337.5754 1355.4608 1369.0898 1385.5667 1404.5989 1433.8130 1445.1564 1449.4716 1463.4570 1469.6139 1474.2448 1482.0588 1486.0244 1516.0146 1572.5350 1597.3052 1603.3472 1628.6123 1638.5759 1641.2113 2951.6904 2990.2332 2998.5366 3015.3922 3075.4831 3095.8303 3110.9008 3127.2936 3139.5763 3149.7270 3151.4524 3155.6311 3166.0601 3483.7086 5.0190 5.7139 4.1671 5.9982 4.3202 3.8583 9.8641 3.3507 5.4132 5.0753 2.0934 6.4928 4.8251 5.4650 20.4775 5.7603 1.2764 7.8589 4.8546 5.5426 4.3418 7.4103 3.8248 2.9517 4.3125 5.3604 6.7407 1.7735 1.5609 7.7082 6.2839 4.6599 6.9229 6.4670 4.6611 6.3674 1.6256 5.8779 2.3308 1.0984 4.2017 2.4941 6.3716 1.3569 1.7015 1.9342 5.1614 1.4713 3.8641 1.3565 4.4472 1.8942 2.2937 2.1337 2.6819 2.4962 2.3477 5.0083 1.4626 1.4589 2.8404 1.9857 1.0804 2.5844 1.3188 1.1322 1.6331 1.8498 2.4181 2.0758 2.0487 3.7467 1.2675 2.0250 3.0558 2.5867 1.0396 1.2869 1.0761 2.4766 1.0698 4.5376 7.3225 7.1726 8.1410 8.3611 9.8533 8.4562 1.0579 1.1010 1.0359 1.0583 1.1069 1.0986 1.1031 1.0861 1.0897 1.0945 1.0915 1.0927 1.1002 1.0767 0.0014 0.0053 0.0043 0.0144 0.0117 0.0126 0.0724 0.0294 0.0507 0.0609 0.0319 0.1104 0.1227 0.1525 0.5999 0.1896 0.0462 0.3565 0.3236 0.4049 0.3915 0.7547 0.3981 0.3313 0.6163 0.8321 1.1393 0.3150 0.3170 1.5851 1.3407 1.0489 1.7298 1.7652 1.3709 1.9643 0.5391 1.9831 0.8299 0.4147 1.6426 1.0027 2.7591 0.6297 0.7999 0.9410 2.5821 0.8105 2.1900 0.7893 2.6232 1.1227 1.4068 1.3378 1.8343 1.8191 1.7213 3.7784 1.1124 1.1637 2.3053 1.6457 0.9243 2.2321 1.1957 1.0451 1.5858 1.8368 2.5489 2.2470 2.2625 4.2379 1.4734 2.4527 3.7601 3.2019 1.3119 1.6376 1.3779 3.2051 1.3919 6.1444 10.6687 10.7821 12.3306 13.0662 15.5871 13.4201 5.4306 5.8001 5.4877 5.6693 6.1685 6.2037 6.2899 6.2583 6.3287 6.3973 6.3870 6.4109 6.4979 7.6986 1.2515 1.3014 0.0034 0.8478 0.9053 0.8064 0.2240 1.1983 0.1078 0.0293 13.8016 0.7783 0.2102 0.3639 1.3608 22.1634 2.0041 3.7208 19.9047 0.0472 1.7661 4.9653 4.6855 3.1892 11.2915 6.8605 7.1842 19.8238 70.9138 11.1688 5.3266 3.2230 1.7099 1.2496 22.2234 1.9865 47.1738 34.9911 41.0869 4.4164 12.2564 0.1681 9.3737 18.6236 1.9405 17.9004 13.2063 6.3669 90.4917 0.0467 5.1556 0.6566 87.7697 1.5263 19.0101 49.3668 16.6642 125.7784 6.3177 87.4008 440.5983 21.4453 0.0126 18.0525 6.1446 0.0618 24.0729 40.2146 101.8080 6.2832 14.8094 8.9743 21.4671 76.9938 1.7106 66.1164 13.0108 1.3776 7.7390 78.8239 12.5218 493.5136 25.9573 108.8107 244.3675 120.0803 107.6768 181.2771 83.8166 14.7969 18.3250 17.1602 5.6505 26.8072 41.0130 3.9352 4.5342 11.9058 15.7734 2.2400 35.9501 190.6539 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 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0.00 -0.25 -0.26 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.09 -0.05 -0.02 0.02 0.05 0.02 0.02 0.00 0.23 0.25 0.00 -0.23 0.25 0.00 0.00 -0.21 -0.01 -0.24 -0.42 0.01 0.24 -0.42 0.00 0.00 0.10 0.00 0.00 0.26 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.33 0.00 0.00 0.30 0.00 0.00 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