Gaussian 09 GINC-KIMIK2065 CBGUSER 000213322 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.1020999999997 0 1 AuxInfo=1/0/N:11,17,18,13,10,14,15,19,20,8,12,6,9,16,21,7,5,22,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36BrOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6s8;s6;s7;s7;s9;s9;s12;s13;s16s17;s14;s15;s1s19s20;s2s3s16;s8;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24294.inp" -scrdir="/scratch/" chk=000213322.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 000213322 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 14 12 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 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 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 2 0 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 36 22 5 6 7 8 9 10 11 12 13 10 23 14 15 24 25 26 27 16 28 17 29 19 30 20 31 18 22 18 32 33 21 34 21 35 1.9127 1.3798 0.9963 1.2088 1.4207 1.4147 1.4353 1.3929 1.4616 1.3929 1.4773 1.4048 1.4074 1.426 1.0723 1.4059 1.4056 1.0711 1.1006 1.0998 1.1021 1.4011 1.0965 1.3961 1.0914 1.397 1.0907 1.3968 1.09 1.4022 1.4826 1.3978 1.0909 1.094 1.3966 1.0911 1.3967 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 5 5 6 4 4 8 4 4 10 4 4 12 5 5 10 5 5 14 6 6 8 6 6 6 25 25 26 7 7 16 7 7 17 9 9 19 9 9 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 1 1 19 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 36 6 7 7 8 9 9 10 11 11 12 13 13 10 23 23 14 15 15 8 24 24 25 26 27 26 27 27 16 28 28 17 29 29 19 30 30 20 31 31 18 22 22 18 32 32 17 33 33 21 34 34 21 35 35 19 20 20 3 16 16 112.0643 108.4242 125.3974 126.0906 107.4238 123.8898 128.6664 107.5774 123.3091 129.1096 119.6318 119.776 120.592 108.2713 126.18 125.5447 119.3162 120.9477 119.7212 108.2993 126.2937 125.4071 111.5287 112.9629 110.7392 107.7577 106.8363 106.7002 118.9184 120.8316 120.2497 119.5568 120.0567 120.3851 120.2783 119.7943 119.9271 120.2819 119.905 119.8114 120.8528 117.8879 121.2584 120.487 119.7379 119.7741 119.5917 119.6912 120.7169 119.0548 120.0596 120.8853 119.0638 120.0771 120.8588 119.2295 119.1712 121.5993 119.3384 111.2881 129.3733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 4 10 10 10 4 4 13 13 4 4 12 12 5 5 23 23 5 5 15 15 5 5 14 14 7 7 28 28 7 7 29 29 9 9 30 30 9 9 31 31 12 12 22 22 12 12 18 18 13 13 32 32 14 14 34 34 15 15 35 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 18 18 18 18 21 21 21 21 21 21 21 21 3 16 8 9 8 9 10 11 10 11 12 13 12 13 10 23 10 23 14 15 14 15 8 24 8 24 25 26 27 25 26 27 16 28 16 28 17 29 17 29 6 24 6 24 19 30 19 30 20 31 20 31 18 22 18 22 18 32 18 32 21 34 21 34 21 35 21 35 17 33 17 33 2 3 2 3 16 33 16 33 1 20 1 20 1 19 1 19 -0.5362 179.6357 -0.5935 -179.087 -177.3502 4.1563 0.6509 -178.6872 177.3792 -1.9589 52.0896 -127.7738 -124.1018 56.0348 0.3089 -178.9992 178.7072 -0.6009 -130.269 51.1339 51.5721 -127.025 -0.4576 179.5691 178.8296 -1.1438 -89.7865 31.763 151.3772 91.0267 -147.4239 -27.8096 -179.7691 0.0389 0.0931 179.9011 -179.9198 0.5047 0.2182 -179.3573 0.0922 -179.9341 179.4059 -0.6205 -178.8355 1.3499 -0.2209 179.9644 178.8642 -0.6686 0.2728 -179.2601 -0.2393 -179.9149 179.9515 0.2759 -0.3886 179.9721 179.1855 -0.4538 0.0346 -179.7851 179.849 0.0293 -0.1368 -179.9554 179.3964 -0.4221 0.0729 179.9083 179.7374 -0.4271 -174.2855 5.9084 6.0404 -173.7658 0.2451 -179.5886 179.8843 0.0506 -179.9552 0.1039 -0.137 179.9221 -179.9938 -0.0528 -0.1767 179.7642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 216 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= 11518 LenP2D= 37169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.43D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00529 0.00904 0.01169 0.01282 0.01600 0.01627 0.01743 0.01840 0.01909 0.01930 0.01961 0.02022 0.02031 0.02041 0.02057 0.02065 0.02067 0.02086 0.02090 0.02108 0.02121 0.02131 0.02132 0.02133 0.02136 0.02142 0.02192 0.03707 0.04211 0.06276 0.07127 0.07528 0.14816 0.15862 0.15977 0.15996 0.15999 0.15999 0.16000 0.16002 0.16004 0.16012 0.16030 0.16056 0.16118 0.16177 0.17929 0.21970 0.22004 0.22793 0.22862 0.23502 0.23577 0.23980 0.24288 0.24620 0.24783 0.24959 0.24973 0.25010 0.25294 0.25856 0.26550 0.29527 0.33467 0.33614 0.33718 0.34053 0.34082 0.34374 0.34667 0.34691 0.34713 0.34728 0.34761 0.34982 0.35153 0.36973 0.36999 0.37465 0.39067 0.40016 0.41063 0.41310 0.41466 0.41672 0.41684 0.43062 0.44653 0.44907 0.45130 0.45225 0.45649 0.45885 0.46051 0.46197 0.46451 0.47673 0.49106 0.49992 0.92346 RFO step: Lambda=-8.04029303D-08. 1 2 0.00138805 0.00000070 0.00000048 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.71558 2.65363 1.87966 2.36899 2.68728 2.67409 2.72026 2.65420 2.78104 2.64633 2.84035 2.66694 2.67797 2.70838 2.05801 2.69222 2.69213 2.05799 2.09130 2.09087 2.08324 2.67604 2.06788 2.66958 2.06886 2.66409 2.06956 2.66610 2.06731 2.68071 2.81465 2.66562 2.06893 2.06556 2.66483 2.06684 2.66339 2.06693 1.89776 1.90750 2.19968 2.16224 1.86437 2.18253 2.23368 1.87248 2.15003 2.25893 2.09530 2.09434 2.09350 1.89116 2.17874 2.21104 2.07803 2.14893 2.05544 1.88921 2.17992 2.21406 1.97302 1.95827 1.90182 1.86985 1.87564 1.88138 2.09039 2.10849 2.08430 2.09539 2.08298 2.10463 2.12175 2.08182 2.07941 2.11740 2.09756 2.06791 2.10167 2.05485 2.12661 2.10036 2.08847 2.09428 2.08494 2.08284 2.11541 2.07700 2.10077 2.10531 2.08079 2.09832 2.10401 2.08446 2.08481 2.11392 2.12439 1.96271 2.19608 -0.00524 3.13818 -0.01006 -3.07922 -2.97880 0.23522 0.01059 -3.07297 2.98384 -0.09972 0.95172 -2.20068 -1.99305 1.13773 0.00564 -3.06803 3.07200 -0.00167 -2.61554 0.56958 0.61405 -2.48402 -0.00694 3.13535 3.07176 -0.06913 -1.22632 0.89065 2.97272 1.98704 -2.17917 -0.09710 -3.14138 -0.00255 0.01101 -3.13334 -3.12910 0.03300 0.00170 -3.11939 0.00079 -3.14152 3.07286 -0.06945 -3.09807 0.06544 0.00232 -3.11735 3.10635 -0.00787 0.00776 -3.10646 -0.01376 3.13945 3.13055 0.00058 -0.01184 -3.14015 3.10899 -0.01933 -0.01059 -3.13651 3.10911 -0.01681 -0.00931 -3.13820 3.10537 -0.02353 0.00371 -3.13958 3.13319 -0.01010 -3.11720 0.02631 0.03619 -3.10348 0.00909 -3.13077 3.13737 -0.00250 -3.13093 0.00905 -0.00506 3.13493 3.14071 0.00072 -0.01362 3.12958 -0.00001 -0.00008 -0.00003 -0.00008 -0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 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-0.00001 -0.00007 -0.00006 0.00008 -0.00002 -0.00003 -0.00017 0.00039 0.00028 -0.00118 -0.00129 -0.00031 -0.00001 0.00121 0.00152 0.00002 0.00010 -0.00177 -0.00169 -0.00033 -0.00021 -0.00019 -0.00007 0.00010 -0.00056 -0.00004 -0.00070 0.00010 0.00009 -0.00022 -0.00024 -0.00044 -0.00033 -0.00048 -0.00007 0.00005 -0.00011 -0.00003 -0.00008 -0.00011 -0.00016 0.00002 -0.00016 0.00010 -0.00008 0.00014 0.00016 0.00001 0.00003 -0.00027 -0.00026 0.00036 0.00036 0.00033 0.00021 -0.00032 -0.00044 0.00007 -0.00001 0.00012 0.00004 -0.00004 0.00000 0.00013 0.00017 -0.00016 -0.00010 -0.00016 -0.00010 0.00009 -0.00004 0.00020 0.00007 -0.00001 0.00010 0.00007 0.00018 -0.00062 -0.00077 -0.00070 -0.00085 0.00000 -0.00012 -0.00004 -0.00016 0.00011 -0.00009 0.00005 -0.00015 -0.00008 0.00012 0.00006 0.00026 3.71555 2.65348 1.87962 2.36900 2.68722 2.67399 2.72020 2.65431 2.78101 2.64639 2.84030 2.66694 2.67797 2.70828 2.05797 2.69227 2.69209 2.05794 2.09131 2.09086 2.08323 2.67604 2.06788 2.66955 2.06884 2.66411 2.06952 2.66612 2.06730 2.68073 2.81453 2.66561 2.06892 2.06555 2.66482 2.06683 2.66337 2.06692 1.89782 1.90760 2.19973 2.16234 1.86427 2.18274 2.23357 1.87244 2.15006 2.25893 2.09533 2.09427 2.09353 1.89119 2.17864 2.21110 2.07801 2.14898 2.05543 1.88921 2.17984 2.21413 1.97319 1.95825 1.90182 1.86986 1.87558 1.88127 2.09038 2.10851 2.08429 2.09538 2.08293 2.10470 2.12174 2.08187 2.07937 2.11738 2.09759 2.06790 2.10163 2.05495 2.12654 2.10036 2.08847 2.09428 2.08497 2.08282 2.11539 2.07705 2.10068 2.10535 2.08085 2.09830 2.10396 2.08454 2.08479 2.11385 2.12433 1.96279 2.19606 -0.00527 3.13801 -0.00966 -3.07894 -2.97998 0.23394 0.01028 -3.07297 2.98505 -0.09820 0.95174 -2.20058 -1.99482 1.13605 0.00532 -3.06824 3.07181 -0.00174 -2.61544 0.56902 0.61401 -2.48471 -0.00684 3.13544 3.07154 -0.06937 -1.22676 0.89032 2.97224 1.98697 -2.17913 -0.09721 -3.14141 -0.00263 0.01090 -3.13350 -3.12908 0.03285 0.00179 -3.11946 0.00093 -3.14136 3.07287 -0.06942 -3.09834 0.06518 0.00268 -3.11699 3.10668 -0.00766 0.00743 -3.10690 -0.01370 3.13944 3.13067 0.00062 -0.01188 -3.14015 3.10912 -0.01916 -0.01075 -3.13661 3.10895 -0.01691 -0.00921 -3.13825 3.10557 -0.02346 0.00370 -3.13947 3.13326 -0.00991 -3.11783 0.02554 0.03549 -3.10433 0.00910 -3.13088 3.13733 -0.00265 -3.13082 0.00897 -0.00500 3.13478 3.14063 0.00084 -0.01357 3.12984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.004751 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620115e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 36 22 5 6 7 8 9 10 11 12 13 10 23 14 15 24 25 26 27 16 28 17 29 19 30 20 31 18 22 18 32 33 21 34 21 35 1.9662 1.4042 0.9947 1.2536 1.422 1.4151 1.4395 1.4045 1.4717 1.4004 1.503 1.4113 1.4171 1.4332 1.089 1.4247 1.4246 1.089 1.1067 1.1064 1.1024 1.4161 1.0943 1.4127 1.0948 1.4098 1.0952 1.4108 1.094 1.4186 1.4894 1.4106 1.0948 1.093 1.4102 1.0937 1.4094 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 22 5 5 6 4 4 8 4 4 10 4 4 12 5 5 10 5 5 14 6 6 8 6 6 6 25 25 26 7 7 16 7 7 17 9 9 19 9 9 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 1 1 19 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 36 6 7 7 8 9 9 10 11 11 12 13 13 10 23 23 14 15 15 8 24 24 25 26 27 26 27 27 16 28 28 17 29 29 19 30 30 20 31 31 18 22 22 18 32 32 17 33 33 21 34 34 21 35 35 19 20 20 3 16 16 108.7334 109.2915 126.0325 123.8872 106.8204 125.0498 127.9804 107.2853 123.1875 129.4274 120.0518 119.9966 119.9487 108.3554 124.8327 126.6834 119.0624 123.1244 117.7682 108.2438 124.9002 126.856 113.046 112.2007 108.9661 107.1345 107.466 107.7952 119.7707 120.8078 119.4213 120.0573 119.3457 120.5864 121.5673 119.2794 119.1416 121.3179 120.1815 118.4825 120.4166 117.7342 121.8458 120.3419 119.6602 119.9935 119.458 119.3378 121.204 119.0034 120.3653 120.6252 119.2204 120.2248 120.5508 119.4308 119.4506 121.1185 121.7187 112.4552 125.826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 36 36 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 4 10 10 10 4 4 13 13 4 4 12 12 5 5 23 23 5 5 15 15 5 5 14 14 7 7 28 28 7 7 29 29 9 9 30 30 9 9 31 31 12 12 22 22 12 12 18 18 13 13 32 32 14 14 34 34 15 15 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 22 22 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 18 18 18 18 21 21 21 21 21 21 21 3 16 8 9 8 9 10 11 10 11 12 13 12 13 10 23 10 23 14 15 14 15 8 24 8 24 25 26 27 25 26 27 16 28 16 28 17 29 17 29 6 24 6 24 19 30 19 30 20 31 20 31 18 22 18 22 18 32 18 32 21 34 21 34 21 35 21 35 17 33 17 33 2 3 2 3 16 33 16 33 1 20 1 20 1 19 1 -0.3005 179.8042 -0.5764 -176.4264 -170.6727 13.4773 0.6065 -176.068 170.9612 -5.7133 54.5296 -126.0896 -114.1934 65.1874 0.3233 -175.785 176.0129 -0.0955 -149.8596 32.6345 35.1822 -142.3237 -0.3976 179.6422 175.9991 -3.9611 -70.2629 51.0306 170.3243 113.8491 -124.8574 -5.5637 -179.988 -0.1461 0.6309 -179.5272 -179.2843 1.8909 0.0972 -178.7277 0.0451 -179.9957 176.0618 -3.9791 -177.5063 3.7495 0.1331 -178.6111 177.9807 -0.4509 0.4445 -177.9871 -0.7886 179.8775 179.3674 0.0335 -0.6781 -179.9174 178.132 -1.1073 -0.607 -179.7088 178.1388 -0.963 -0.5333 -179.8059 177.9243 -1.3483 0.2128 -179.8844 179.5187 -0.5785 -178.6026 1.5073 2.0736 -177.8165 0.5211 -179.3799 179.7579 -0.143 -179.3891 0.5187 -0.2898 179.6181 179.9494 0.0415 -0.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.1020999999997 AuxInfo=1/0/N:11,17,18,13,10,14,15,19,20,8,12,6,9,16,21,7,5,22,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36BrOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6s8;s6;s7;s7;s9;s9;s12;s13;s16s17;s14;s15;s1s19s20;s2s3s16;s8;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261693 0.000000 6.349883 2.235898 0.000000 7.067085 6.070913 5.245529 0.000000 6.158011 6.672834 5.549704 1.420686 0.000000 8.362086 7.172521 6.347819 1.414729 2.300054 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1.404541 2.296042 3.661757 0.000000 4.805602 6.530956 5.257568 2.567434 1.471662 3.731749 3.126627 2.585065 0.000000 8.493100 8.218135 6.991398 2.267390 2.301016 1.400376 3.648101 1.433214 3.737678 0.000000 9.789104 7.240716 6.606668 2.567104 3.752815 1.503048 3.043517 3.770155 5.099045 2.625598 0.000000 6.851893 3.703486 2.892107 2.469535 3.175091 3.558634 1.411281 4.364429 3.366075 4.543610 4.052430 0.000000 7.901353 5.043948 5.125550 2.473892 3.660431 3.209669 1.417123 4.684290 4.178699 4.474064 3.270361 2.448838 0.000000 4.247120 7.246960 5.662448 3.781014 2.496472 4.774089 4.407329 3.113179 1.424663 4.467203 6.202743 4.376536 5.556436 0.000000 4.249374 6.051315 5.218174 3.137639 2.546894 4.467466 3.161136 3.800010 1.424614 4.773087 5.648999 3.381657 3.849625 2.439334 0.000000 7.253353 2.405849 2.444551 3.763706 4.530563 4.791570 2.445749 5.762617 4.528485 5.891191 5.006510 1.416098 2.821911 5.500827 4.197310 0.000000 8.262394 4.186721 4.885525 3.766707 4.884719 4.534849 2.451389 6.007948 5.166412 5.834538 4.390885 2.829233 1.412680 6.483180 4.592677 2.443403 0.000000 7.960115 2.776215 3.710005 4.274566 5.243303 5.193530 2.835089 6.466727 5.316734 6.440783 5.152037 2.460030 2.449219 6.464566 4.745197 1.418568 1.410583 0.000000 2.929051 7.516190 6.012984 5.001398 3.803317 6.105227 5.396774 4.492056 2.473859 5.857603 7.504245 5.196063 6.439676 1.409775 2.827027 6.091833 7.188076 7.038597 0.000000 2.928717 6.351388 5.581600 4.529377 3.836043 5.866342 4.425985 4.997052 2.471726 6.096566 7.049108 4.376912 5.027367 2.822252 1.410839 4.928462 5.525685 5.482006 2.455467 0.000000 1.966198 7.085800 5.961194 5.287151 4.309892 6.549088 5.387462 5.261672 2.839417 6.538045 7.853958 5.179219 6.202180 2.429787 2.432754 5.825485 6.760419 6.592675 1.410168 1.409406 0.000000 7.317965 1.404239 1.253614 4.956067 5.507576 5.977648 3.790073 6.713886 5.308857 6.957802 6.230705 2.487349 4.310721 5.990467 5.029754 1.489446 3.823159 2.541741 6.385595 5.476433 6.135691 0.000000 7.078966 8.862656 7.335428 3.320132 2.214981 3.348250 4.672363 1.089049 2.944283 2.259425 4.788617 5.276818 5.702287 3.018725 4.229939 6.672158 7.013441 7.435666 4.304089 5.233460 5.249349 7.528452 0.000000 9.444305 9.175992 7.921617 3.318095 3.354724 2.211829 4.650103 2.261083 4.753960 1.089040 2.990901 5.544149 5.379493 5.352653 5.824644 6.870422 6.733776 7.388466 6.742596 7.127153 7.506866 7.919693 2.737688 0.000000 10.046717 7.418918 7.099182 2.995609 4.251024 2.187737 3.237824 4.394351 5.495393 3.328991 1.106669 4.419265 2.979847 6.728637 5.812027 5.197551 4.040630 5.045405 7.962001 7.198330 8.149748 6.546043 5.406925 3.691593 0.000000 9.912197 6.479326 5.904611 2.862293 4.138787 2.177182 2.916740 4.365423 5.367744 3.374169 1.106439 3.615937 3.194865 6.445170 5.862219 4.405268 4.057730 4.598104 7.699937 7.212677 8.017515 5.520514 5.411102 3.810789 1.780566 0.000000 10.630829 8.203505 7.459948 3.445514 4.429649 2.133424 4.101590 4.111680 5.859155 2.752926 1.102402 5.039420 4.365821 6.841757 6.553371 6.023192 5.464192 6.209930 8.199538 7.958286 8.674377 7.173868 5.009828 2.694427 1.781108 1.784668 0.000000 6.566089 4.051730 2.564562 2.709952 3.025700 3.740811 2.184273 4.109497 3.129281 4.459250 4.435795 1.094277 3.446327 3.836503 3.477995 2.173751 3.923398 3.446101 4.676888 4.376691 4.891855 2.671855 4.904195 5.433919 5.013669 4.010299 5.295351 0.000000 8.373410 6.113525 6.197397 2.689515 3.846548 3.110310 2.174276 4.662376 4.513986 4.307979 3.079791 3.435902 1.094792 5.929226 4.220737 3.916434 2.183612 3.443619 6.865696 5.447153 6.647462 5.405062 5.654887 5.110243 2.493059 3.321999 4.095403 4.346437 0.000000 5.094371 7.827623 6.037791 4.025056 2.696539 4.757409 4.861134 2.852154 2.180635 4.202497 6.202080 4.831912 6.111045 1.095162 3.434301 6.059937 7.123481 7.107794 2.165765 3.917159 3.419709 6.499325 2.532552 4.946883 6.863836 6.462055 6.690510 4.143571 6.452963 0.000000 5.086725 5.795467 5.334168 2.904108 2.793580 4.213955 2.659935 4.078094 2.189370 4.773999 5.199597 3.156249 2.992920 3.439043 1.093974 3.827452 3.706611 4.074195 3.920433 2.158549 3.416000 4.893930 4.692581 5.826806 5.180635 5.418469 6.176550 3.590342 3.296658 4.351026 0.000000 8.987865 4.832656 5.848313 4.645144 5.782861 5.279399 3.441169 6.850219 6.073670 6.592430 4.964201 3.924045 2.173720 7.425310 5.393422 3.437870 1.094832 2.175419 8.091269 6.260838 7.567620 4.712961 7.853013 7.431000 4.397891 4.695932 5.986123 5.018227 2.511618 8.098890 4.411526 0.000000 8.481652 2.408768 4.010239 5.367489 6.311983 6.264741 3.927999 7.552243 6.294335 7.526706 6.129152 3.443995 3.446565 7.388149 5.619802 2.174055 2.186804 1.093048 7.845398 6.187817 7.292679 2.757772 8.510798 8.462838 5.968863 5.509612 7.163637 4.338272 4.357372 8.065110 4.954462 2.524221 0.000000 3.033178 8.270622 6.620913 5.929997 4.673434 6.946867 6.387334 5.166813 3.462768 6.562576 8.368662 6.105485 7.486904 2.177749 3.920739 6.992675 8.231674 8.015356 1.093723 3.446705 2.180871 7.141044 4.803589 7.363840 8.895819 8.555603 8.995060 5.468987 7.922597 2.496058 5.014137 9.154701 8.796835 0.000000 3.031617 6.323454 5.929532 5.217330 4.721042 6.573424 4.895065 5.930259 3.460522 6.936776 7.637900 4.845917 5.235472 3.916009 2.177250 5.129692 5.513267 5.462429 3.446348 1.093773 2.179433 5.662228 6.224067 7.978336 7.658100 7.771837 8.604448 5.020097 5.642645 5.010930 2.483300 6.110540 6.026517 4.350434 0.000000 8.265740 0.994672 2.386029 6.907826 7.444231 7.909217 5.685010 8.663987 7.118626 8.914700 8.042509 4.439069 5.989142 7.682819 6.692880 3.260585 5.177228 3.767268 7.854670 6.870381 7.456176 1.964290 9.448574 9.862117 8.293768 7.246000 8.967906 4.594459 7.068776 8.221268 6.554272 5.823500 3.371216 8.511515 6.855376 0.000000 0.2787100 0.1354333 0.1025143 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= 247 247 247 247 247 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 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 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 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= 11464 LenP2D= 36820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.62D-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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -911.333094348691 -911.467450961521 -0.134356612830 -911.596913328556 -0.129462367036 -910.741944202028 0.854969126528 -911.635123182997 -0.893178980968 -911.718884234369 -0.083761051373 -911.722799452469 -0.003915218099 -911.723051860470 -0.000252408002 -911.723088501685 -0.000036641214 -911.723105023297 -0.000016521613 -911.723105435129 -0.000000411832 -911.723105469469 -0.000000034339 -911.723105479886 -0.000000010417 -911.723105480303 -0.000000000417 -911.723105480433 -0.000000000130 -911.723105480440 -0.000000000007 -911.723105480 16 8.992706165103e+02 -5.413271295722e+03 1.954642706234e+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. 1.14470485e+00 6.05963431e-01 9.63174589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 8 8 7 6 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 -0.009958137 -0.017006645 -0.000527106 0.015218118 -0.016971228 0.020664957 -0.025247103 0.000719247 -0.067406470 -0.005352857 0.004510564 0.000020195 0.004205674 0.001163526 -0.000515825 -0.005852789 -0.004951075 -0.001152689 -0.006202307 0.008549824 -0.006497827 0.005584822 -0.000312742 -0.001222651 0.006311710 0.010388084 0.000747547 -0.000366476 -0.006559959 0.000840174 0.012364653 0.006080935 0.002018357 -0.004155923 0.003806572 -0.005865203 -0.002674964 0.007302952 0.001157975 -0.002106158 0.002859812 -0.004874190 0.002358102 -0.001660186 0.005133193 -0.001546162 -0.005959149 -0.008295577 0.006003706 -0.000888951 0.009651285 0.007895823 -0.008041624 0.008152324 -0.004864677 -0.001497102 -0.010185524 0.000958462 -0.004115199 0.010364680 0.000319827 0.000487527 -0.000340157 0.016156725 0.002534586 0.046247619 -0.011619616 0.000169897 -0.003844557 0.002080776 0.012824402 -0.002262104 0.002421027 0.001346456 0.004953909 0.001951834 -0.002553729 0.000457134 -0.001498589 0.001090628 -0.000611097 0.001654168 0.000062537 0.001420293 -0.001377578 0.001710853 0.000487670 0.001110121 0.001328629 -0.002057237 0.000513808 0.000898926 0.002804127 0.001018501 0.000307805 0.002566917 -0.000810383 0.000342238 -0.001110516 -0.001009537 -0.001443124 -0.001232166 -0.000909844 -0.001715693 0.001406209 -0.002574754 0.005190407 -0.001093669 0.067406470 0.010073815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.734589096170 -911.734604772327 -0.000015676158 -911.734603642469 0.000001129858 -911.734604942844 -0.000001300375 -911.734604962106 -0.000000019262 -911.734604970193 -0.000000008086 -911.734604970442 -0.000000000250 -911.734604970409 0.000000000033 -911.734604970440 -0.000000000031 -911.734604970 9 8.983870919067e+02 -5.367169948918e+03 1.932035814069e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819368 -18.774152 -14.057841 -10.047722 -9.972991 -9.959284 -9.946908 -9.938896 -9.937323 -9.936025 -9.934668 -9.933873 -9.933796 -9.929513 -9.919274 -9.918986 -9.915665 -9.914678 -9.905638 -9.893558 -9.891938 -1.024553 -0.944014 -0.912945 -0.810377 -0.798363 -0.751636 -0.744831 -0.717920 -0.707969 -0.687875 -0.678855 -0.672058 -0.622334 -0.610678 -0.583408 -0.563342 -0.554768 -0.546247 -0.524472 -0.517128 -0.486147 -0.469037 -0.451765 -0.438924 -0.429599 -0.419295 -0.415768 -0.415607 -0.409049 -0.408326 -0.393508 -0.389176 -0.385580 -0.382506 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21375 0.78298 1.21894 1.07226 1.36919 0.43345 0.30233 0.54725 0.01868 0.01383 0.02879 1.13236 0.85938 0.95242 0.89299 1.19534 1.05681 1.19393 0.44171 0.28988 0.42548 1.13254 0.85914 0.97665 0.86022 1.09132 1.23455 1.04597 0.38977 0.43326 0.21615 1.15918 0.83097 0.81868 0.77577 0.99839 0.98046 1.10874 0.18447 0.13210 0.37574 1.17430 0.81403 0.75341 0.33550 0.80671 0.93620 0.85156 -0.01862 -0.06802 0.15932 1.17439 0.81418 0.76048 0.29704 0.90861 0.78607 0.86327 -0.03030 -0.05235 0.14419 1.17435 0.81403 0.76076 0.35116 0.81570 0.85231 0.91443 0.13037 -0.04906 -0.17071 1.17432 0.81415 0.74546 0.54737 0.91317 0.88341 0.83713 0.19440 0.04940 0.24739 1.17434 0.81388 0.75321 0.44146 0.83703 0.87271 0.89833 0.09220 -0.01558 -0.21184 1.17433 0.81420 0.74488 0.53333 0.87018 0.92878 0.83723 0.08285 0.20414 0.22099 1.17417 0.81434 0.72208 0.71980 0.88408 0.93091 0.92586 0.17395 0.24021 0.20655 1.17438 0.81387 0.75358 0.59020 0.79717 0.86975 0.94596 0.15969 0.13202 0.24014 1.17440 0.81402 0.75585 0.55328 0.81444 0.89520 0.90056 0.18025 0.19107 0.11778 1.17438 0.81401 0.75245 0.56230 0.82897 0.87715 0.90553 0.15893 0.15229 0.17320 1.17437 0.81395 0.75197 0.54806 0.83823 0.87140 0.90416 0.18895 0.09135 0.16585 1.17434 0.81394 0.75580 0.43918 0.84063 0.86912 0.90577 0.09387 -0.00654 -0.17233 1.17440 0.81412 0.75492 0.53205 0.80812 0.87113 0.93053 0.16221 0.00643 0.14718 1.17440 0.81400 0.75421 0.59005 0.80953 0.89794 0.89730 0.20569 0.13577 0.06890 1.17439 0.81407 0.75430 0.52775 0.84586 0.86837 0.90167 0.18183 0.01261 0.10945 1.17439 0.81407 0.75427 0.52588 0.82579 0.88760 0.90263 0.08655 0.11370 0.11209 1.17453 0.81402 0.74799 0.66694 0.81416 0.78058 0.92767 0.15341 0.06349 0.07583 1.17463 0.81384 0.80593 0.24222 0.74719 0.83189 0.86221 0.15343 0.13955 0.12228 0.51411 0.23090 0.51399 0.23517 0.50941 0.26289 0.50694 0.24976 0.50886 0.24693 0.50673 0.18781 0.51356 0.21953 0.51491 0.23591 0.51628 0.23170 0.51447 0.24773 0.51072 0.20821 0.51263 0.23957 0.51295 0.23929 0.47139 0.14090 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 N C 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 -0.001453 -0.440309 -0.239570 -0.364508 0.255620 0.334415 0.406664 -0.406195 0.344254 -0.410898 -0.791950 -0.476757 -0.396854 -0.399208 -0.348285 0.286236 -0.201090 -0.347787 -0.190299 -0.196961 -0.218619 0.106821 0.254985 0.250841 0.227700 0.243296 0.244204 0.305458 0.266912 0.249190 0.252018 0.237798 0.281069 0.247793 0.247761 0.387707 0.00000 1.30359816e+00 7.29964173e-01 1.01426386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3134 1.8554 2.5780 4.5899 -138.2795 -130.4375 -130.8300 -7.2736 9.1079 -3.3886 -5.0972 2.7448 2.3524 -7.2736 9.1079 -3.3886 197.4502 100.2030 44.3600 109.9040 33.1584 -6.3325 34.2126 46.5380 5.3262 13.5156 -5756.0575 -4153.5839 -1101.8362 -779.7414 -489.3640 -740.6784 -85.7787 -406.7323 -71.1644 -1558.8414 -1052.4325 -985.5128 -18.6349 -200.2564 -166.1654 0 -911.734605 4.883E-9 2.94E-5 -3.7896086,2.0406833,1.7489253,-5.4077405,6.7715103,-2.5193558 C01 [X(C18H14Br1N1O2)] 1.3035982 0.7299642 1.0142639 @ 0.000014044 0.000005650 0.000002005 -0.000034894 0.000041107 -0.000069821 0.000012547 0.000010666 0.000077979 0.000010188 0.000056308 -0.000094320 0.000038110 -0.000106422 0.000072063 0.000044912 -0.000020184 0.000056223 -0.000005426 0.000000664 0.000028880 0.000008194 0.000070213 -0.000026404 -0.000035031 0.000044393 0.000059251 -0.000062528 0.000000651 -0.000027612 -0.000064111 -0.000033109 -0.000004325 0.000006831 -0.000000304 -0.000000926 -0.000009099 0.000003895 0.000016387 -0.000001060 0.000002554 -0.000052103 0.000029015 0.000018466 -0.000011749 0.000003577 -0.000010785 -0.000033731 0.000003818 0.000008429 -0.000006309 -0.000014481 -0.000006818 0.000005394 0.000022321 0.000006197 0.000020992 -0.000013621 0.000006004 -0.000034338 -0.000032558 -0.000056766 0.000012094 0.000036515 -0.000045682 -0.000020013 0.000014851 -0.000006793 0.000004987 -0.000003997 -0.000017234 0.000016520 0.000010085 0.000009784 0.000004414 0.000003238 0.000013428 -0.000001847 0.000006864 -0.000000189 0.000004374 -0.000006892 0.000000744 0.000003443 0.000003880 0.000003965 -0.000013439 -0.000003422 -0.000015080 0.000007356 0.000002169 -0.000009898 -0.000007424 -0.000002747 -0.000003730 -0.000003386 0.000006187 0.000009423 -0.000003698 0.000004826 0.000006724 -0.000002500 0.000005741 -0.000003508 -0.000003398 0.000001956 0.000017238 0.000024983 342.1020999999997 AuxInfo=1/0/N:11,17,18,13,10,14,15,19,20,8,12,6,9,16,21,7,5,22,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36BrOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6s8;s6;s7;s7;s9;s9;s12;s13;s16s17;s14;s15;s1s19s20;s2s3s16;s8;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213322 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.1020999999997 0 1 AuxInfo=1/0/N:11,17,18,13,10,14,15,19,20,8,12,6,9,16,21,7,5,22,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36BrOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6s8;s6;s7;s7;s9;s9;s12;s13;s16s17;s14;s15;s1s19s20;s2s3s16;s8;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24988.inp" -scrdir="/scratch/" chk=000213322-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 000213322 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 14 12 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 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 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 2 0 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| 0.000179 0.000046 0.048790 0.011706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.055490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.0124548168 249 579 249 76 76 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 0 342.1020999999997 AuxInfo=1/0/N:11,17,18,13,10,14,15,19,20,8,12,6,9,16,21,7,5,22,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36BrOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6s8;s6;s7;s7;s9;s9;s12;s13;s16s17;s14;s15;s1s19s20;s2s3s16;s8;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.048341 0.000000 7.095903 2.322597 0.000000 7.223798 6.144690 5.207475 0.000000 6.275966 6.781436 5.523485 1.422049 0.000000 8.508278 7.146235 6.200526 1.415064 2.313925 0.000000 7.195190 4.851442 4.302332 1.439501 2.550040 2.519138 0.000000 7.189801 8.025292 6.630890 2.269558 1.404540 2.296041 3.661757 0.000000 4.805602 6.530955 5.257568 2.567434 1.471662 3.731749 3.126626 2.585066 0.000000 8.493100 8.218135 6.991398 2.267390 2.301016 1.400376 3.648101 1.433215 3.737678 0.000000 9.789104 7.240716 6.606668 2.567103 3.752815 1.503049 3.043517 3.770155 5.099045 2.625598 0.000000 6.851892 3.703485 2.892107 2.469535 3.175091 3.558633 1.411281 4.364429 3.366074 4.543609 4.052430 0.000000 7.901353 5.043947 5.125550 2.473893 3.660432 3.209669 1.417124 4.684290 4.178700 4.474065 3.270361 2.448839 0.000000 4.247120 7.246959 5.662449 3.781013 2.496471 4.774088 4.407329 3.113179 1.424662 4.467203 6.202743 4.376535 5.556436 0.000000 4.249374 6.051314 5.218174 3.137639 2.546895 4.467466 3.161136 3.800010 1.424614 4.773087 5.648999 3.381657 3.849625 2.439334 0.000000 7.253354 2.405848 2.444551 3.763706 4.530564 4.791570 2.445750 5.762618 4.528485 5.891191 5.006510 1.416099 2.821911 5.500827 4.197310 0.000000 8.262394 4.186721 4.885525 3.766708 4.884720 4.534849 2.451390 6.007948 5.166412 5.834538 4.390885 2.829234 1.412680 6.483180 4.592677 2.443403 0.000000 7.960115 2.776214 3.710005 4.274566 5.243304 5.193530 2.835090 6.466727 5.316734 6.440784 5.152037 2.460030 2.449219 6.464566 4.745196 1.418568 1.410584 0.000000 2.929050 7.516188 6.012983 5.001398 3.803317 6.105227 5.396774 4.492056 2.473859 5.857603 7.504245 5.196062 6.439676 1.409775 2.827027 6.091833 7.188076 7.038596 0.000000 2.928717 6.351388 5.581600 4.529377 3.836043 5.866341 4.425985 4.997052 2.471726 6.096567 7.049108 4.376912 5.027367 2.822252 1.410839 4.928463 5.525686 5.482006 2.455466 0.000000 1.966198 7.085800 5.961195 5.287151 4.309893 6.549088 5.387462 5.261672 2.839417 6.538045 7.853959 5.179219 6.202180 2.429787 2.432754 5.825486 6.760419 6.592675 1.410168 1.409406 0.000000 7.317964 1.404238 1.253613 4.956068 5.507577 5.977648 3.790074 6.713887 5.308857 6.957803 6.230706 2.487349 4.310721 5.990467 5.029754 1.489447 3.823160 2.541741 6.385595 5.476433 6.135692 0.000000 7.078966 8.862655 7.335429 3.320132 2.214980 3.348249 4.672362 1.089049 2.944283 2.259425 4.788617 5.276818 5.702287 3.018725 4.229940 6.672158 7.013441 7.435666 4.304090 5.233460 5.249349 7.528453 0.000000 9.444305 9.175991 7.921617 3.318094 3.354723 2.211828 4.650102 2.261083 4.753959 1.089039 2.990900 5.544148 5.379493 5.352652 5.824644 6.870421 6.733775 7.388466 6.742596 7.127153 7.506866 7.919693 2.737688 0.000000 10.046716 7.418917 7.099181 2.995608 4.251024 2.187737 3.237823 4.394351 5.495392 3.328990 1.106668 4.419265 2.979847 6.728636 5.812026 5.197551 4.040629 5.045405 7.962000 7.198330 8.149747 6.546043 5.406924 3.691592 0.000000 9.912197 6.479325 5.904611 2.862293 4.138788 2.177183 2.916740 4.365423 5.367744 3.374170 1.106440 3.615937 3.194866 6.445170 5.862219 4.405268 4.057729 4.598104 7.699937 7.212677 8.017515 5.520515 5.411102 3.810789 1.780565 0.000000 10.630829 8.203504 7.459948 3.445514 4.429649 2.133425 4.101589 4.111680 5.859155 2.752926 1.102401 5.039419 4.365821 6.841757 6.553372 6.023191 5.464192 6.209930 8.199538 7.958286 8.674377 7.173868 5.009829 2.694428 1.781107 1.784668 0.000000 6.566088 4.051730 2.564562 2.709952 3.025701 3.740810 2.184273 4.109498 3.129280 4.459249 4.435795 1.094277 3.446327 3.836503 3.477995 2.173752 3.923398 3.446101 4.676888 4.376691 4.891856 2.671856 4.904195 5.433919 5.013669 4.010299 5.295351 0.000000 8.373410 6.113524 6.197398 2.689515 3.846549 3.110310 2.174276 4.662377 4.513986 4.307980 3.079791 3.435902 1.094793 5.929226 4.220737 3.916434 2.183612 3.443620 6.865696 5.447153 6.647462 5.405063 5.654888 5.110243 2.493058 3.321999 4.095403 4.346438 0.000000 5.094371 7.827622 6.037791 4.025056 2.696538 4.757408 4.861133 2.852154 2.180634 4.202497 6.202080 4.831911 6.111045 1.095161 3.434301 6.059937 7.123481 7.107793 2.165765 3.917159 3.419709 6.499325 2.532552 4.946883 6.863835 6.462055 6.690510 4.143571 6.452963 0.000000 5.086725 5.795466 5.334168 2.904108 2.793580 4.213954 2.659935 4.078094 2.189369 4.773999 5.199597 3.156249 2.992921 3.439042 1.093974 3.827453 3.706611 4.074196 3.920433 2.158549 3.416000 4.893930 4.692581 5.826806 5.180635 5.418469 6.176550 3.590342 3.296659 4.351025 0.000000 8.987864 4.832655 5.848312 4.645144 5.782862 5.279399 3.441170 6.850219 6.073669 6.592430 4.964201 3.924045 2.173719 7.425309 5.393421 3.437870 1.094831 2.175419 8.091268 6.260838 7.567620 4.712961 7.853012 7.430999 4.397891 4.695931 5.986122 5.018226 2.511618 8.098889 4.411526 0.000000 8.481652 2.408768 4.010239 5.367489 6.311984 6.264741 3.927999 7.552243 6.294335 7.526706 6.129152 3.443995 3.446565 7.388149 5.619802 2.174054 2.186804 1.093048 7.845398 6.187817 7.292679 2.757772 8.510798 8.462837 5.968862 5.509611 7.163636 4.338272 4.357371 8.065110 4.954463 2.524221 0.000000 3.033177 8.270622 6.620914 5.929998 4.673434 6.946867 6.387333 5.166813 3.462768 6.562576 8.368663 6.105484 7.486904 2.177750 3.920739 6.992676 8.231674 8.015356 1.093724 3.446705 2.180871 7.141044 4.803589 7.363840 8.895818 8.555604 8.995060 5.468988 7.922597 2.496059 5.014136 9.154700 8.796835 0.000000 3.031617 6.323453 5.929532 5.217330 4.721042 6.573424 4.895065 5.930259 3.460521 6.936776 7.637900 4.845917 5.235472 3.916009 2.177250 5.129692 5.513267 5.462429 3.446347 1.093773 2.179433 5.662228 6.224066 7.978335 7.658099 7.771837 8.604448 5.020097 5.642645 5.010929 2.483300 6.110539 6.026517 4.350434 0.000000 8.265739 0.994672 2.386028 6.907826 7.444231 7.909217 5.685010 8.663988 7.118625 8.914700 8.042509 4.439069 5.989142 7.682818 6.692879 3.260585 5.177228 3.767267 7.854669 6.870380 7.456176 1.964289 9.448574 9.862116 8.293768 7.246000 8.967906 4.594459 7.068776 8.221267 6.554272 5.823500 3.371216 8.511515 6.855375 0.000000 C18H14BrNO2 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 0 342.1020999999997 AuxInfo=1/0/N:11,17,18,13,10,14,15,19,20,8,12,6,9,16,21,7,5,22,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36BrOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6s8;s6;s7;s7;s9;s9;s12;s13;s16s17;s14;s15;s1s19s20;s2s3s16;s8;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2787100 0.1354333 0.1025143 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= 11464 LenP2D= 36820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.62D-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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -911.361065276678 -911.483888788754 -0.122823512077 -911.574753160577 -0.090864371823 -910.848050301884 0.726702858693 -911.666839712509 -0.818789410625 -911.719358038061 -0.052518325552 -911.734051685559 -0.014693647498 -911.734500969152 -0.000449283594 -911.734547794885 -0.000046825732 -911.734571744125 -0.000023949240 -911.734572517289 -0.000000773164 -911.734572582496 -0.000000065207 -911.734572602393 -0.000000019897 -911.734572604102 -0.000000001709 -911.734572604265 -0.000000000162 -911.734572604321 -0.000000000056 -911.734572604 16 8.983872270183e+02 -5.367170213585e+03 1.932035959146e+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= 810000000 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= 1.31D-14 1.00D-09 XBig12= 6.54D+02 1.71D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.13D+02 1.94D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.58D-01 1.42D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.60D-04 4.23D-03. 90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.03D-07 8.07D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.01D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.92D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.190 37.668 243.428 -24.728 25.589 166.646 504.651 84.178 456.253 -79.186 78.611 362.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6149.600S 2017-11-17T07:35:49.000+01:00 -18.81937 -18.77415 -14.05783 -10.04772 -9.97300 -9.95928 -9.94691 -9.93889 -9.93733 -9.93603 -9.93468 -9.93388 -9.93380 -9.92952 -9.91927 -9.91899 -9.91566 -9.91468 -9.90563 -9.89356 -9.89193 -1.02455 -0.94401 -0.91294 -0.81038 -0.79835 -0.75163 -0.74483 -0.71792 -0.70797 -0.68787 -0.67885 -0.67206 -0.62234 -0.61068 -0.58341 -0.56334 -0.55477 -0.54625 -0.52447 -0.51712 -0.48614 -0.46904 -0.45177 -0.43892 -0.42959 -0.41929 -0.41577 -0.41561 -0.40905 -0.40832 -0.39351 -0.38917 -0.38558 -0.38250 -0.36345 -0.35927 -0.35727 -0.35157 -0.34659 -0.34282 -0.33666 -0.32893 -0.32553 -0.31738 -0.31384 -0.28523 -0.27803 -0.25837 -0.25558 -0.25074 -0.24336 -0.23630 -0.22669 -0.21489 -0.17672 -0.10417 -0.06810 -0.05725 -0.04735 -0.04251 -0.01602 0.00609 0.03123 0.03516 0.04704 0.05661 0.06034 0.07015 0.08277 0.08642 0.09630 0.10193 0.11141 0.11577 0.12699 0.12706 0.13287 0.13670 0.14315 0.14538 0.14715 0.16193 0.16807 0.16950 0.17215 0.17582 0.18102 0.18702 0.19432 0.19785 0.20851 0.21464 0.22018 0.22600 0.24102 0.24373 0.24782 0.25925 0.26497 0.27719 0.28033 0.28868 0.29278 0.29611 0.30333 0.31479 0.32065 0.32611 0.32847 0.33087 0.33887 0.34731 0.35099 0.35272 0.35517 0.36212 0.36423 0.37181 0.37480 0.37997 0.38359 0.38767 0.39350 0.40193 0.40512 0.41420 0.41470 0.41669 0.43271 0.43745 0.44128 0.44620 0.44872 0.45608 0.45729 0.46242 0.46834 0.46904 0.48723 0.49107 0.49681 0.51997 0.52352 0.54877 0.55527 0.56048 0.57274 0.58053 0.60086 0.60370 0.60493 0.62306 0.62923 0.64124 0.64508 0.65637 0.66198 0.67537 0.67756 0.69681 0.69913 0.70704 0.74017 0.75889 0.76740 0.79059 0.79945 0.82293 0.82760 0.83758 0.86370 0.87383 0.89309 0.90736 0.93172 0.93881 0.94128 0.96468 0.97132 0.98035 0.99019 1.00321 1.01865 1.03358 1.05025 1.07607 1.08385 1.09523 1.11121 1.11460 1.12609 1.15754 1.18444 1.21031 1.22852 1.24045 1.29215 1.30240 1.35081 1.36067 1.39823 1.46667 1.48143 1.53715 1.57913 1.71365 7.49045 22.25748 22.32448 22.43675 22.46518 22.49233 22.53302 22.56269 22.57195 22.57505 22.60610 22.63414 22.63949 22.67918 22.69756 22.70860 22.75519 22.75727 22.77743 31.55168 41.45244 41.53404 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 N C 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 -0.001510 -0.440317 -0.239588 -0.364671 0.255687 0.334627 0.406727 -0.406269 0.343965 -0.410999 -0.791959 -0.476651 -0.396926 -0.399135 -0.347836 0.286183 -0.201108 -0.347851 -0.190371 -0.197005 -0.218511 0.106868 0.255008 0.250852 0.227667 0.243271 0.244191 0.305538 0.266887 0.249162 0.251876 0.237796 0.281104 0.247806 0.247777 0.387712 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 N C C C C C C C C C C C C C C C C C C -0.001510 -0.052605 -0.239588 -0.364671 0.255687 0.334627 0.406727 -0.151261 0.343965 -0.160146 -0.076830 -0.171112 -0.130039 -0.149973 -0.095960 0.286183 0.036688 -0.066747 0.057435 0.050772 -0.218511 0.106868 0.00000 -1.62765052e+00 2.11573205e-01 7.53371149e-01 2.94189606e+02 3.76683887e+01 2.43428146e+02 -2.47276308e+01 2.55894898e+01 1.66645980e+02 -3.7665 -0.0004 -0.0003 0.0004 3.2388 7.8712 19.7346 34.7809 40.3933 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 19.6309 34.7605 40.3821 53.3247 69.3732 80.9917 91.9474 128.6272 133.0061 164.9899 174.3307 198.7187 216.1860 237.3867 267.1317 279.3099 337.3552 349.2048 375.5311 391.2521 409.3621 426.4963 432.4290 472.1198 508.5885 518.8134 554.4815 592.9027 610.5691 618.9998 624.4321 650.0005 661.5237 684.1403 694.2772 713.8562 721.6387 738.1681 778.5993 801.9947 823.1867 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