Gaussian 09 GINC-KIMIK2073 CBGUSER 000184417 EM64L-G09RevD.01 14-Oct-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 411.9880999999998 0 1 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28206.inp" -scrdir="/scratch/" chk=000184417.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 000184417 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 79 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 6 7 9 22 36 22 7 9 23 11 24 9 10 13 12 14 15 16 22 25 26 17 27 18 28 19 29 20 30 18 31 32 21 33 21 34 35 1.9631 1.9833 1.2068 1.3796 0.9951 1.2083 1.5263 1.5406 1.1171 1.5042 1.122 1.4913 1.4123 1.4022 1.5026 1.4013 1.4031 1.404 1.4952 1.1286 1.1233 1.3954 1.0923 1.3964 1.0972 1.3981 1.0912 1.3963 1.0906 1.3984 1.089 1.0912 1.3979 1.0902 1.3995 1.0899 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 9 2 2 2 6 6 11 9 9 10 3 3 6 8 8 12 7 7 15 10 10 10 22 22 25 8 8 17 10 10 18 11 11 19 11 11 20 13 13 18 14 14 17 15 15 21 16 16 21 19 19 20 4 4 5 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 7 9 23 9 23 23 6 11 24 11 24 24 10 13 13 6 8 8 12 14 14 15 16 16 22 25 26 25 26 26 17 27 27 18 28 28 19 29 29 20 30 30 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 5 12 12 112.6742 111.7614 106.018 106.0785 110.4626 111.0389 111.3042 110.142 108.748 104.8017 111.5775 110.1278 111.2204 120.7396 119.0849 120.1672 121.1257 124.0558 114.792 118.7153 118.8995 122.3773 119.1302 121.1163 119.7522 117.087 109.4371 109.5451 108.4137 107.8282 103.6835 120.3167 120.1293 119.5504 120.5811 120.249 119.1698 119.9939 120.2809 119.7246 119.9801 120.2117 119.7985 119.6366 120.1012 120.2622 120.3725 119.6153 120.0121 120.1678 119.7483 120.0839 120.2032 119.8511 119.9437 119.9009 120.0833 120.0141 119.0564 108.4955 132.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 1 1 1 9 9 9 23 23 23 1 1 7 7 23 23 2 2 6 6 24 24 10 10 13 13 9 9 13 13 9 9 10 10 8 8 8 14 14 14 8 8 12 12 7 7 16 16 7 7 15 15 10 10 25 25 26 26 8 8 27 27 10 10 28 28 11 11 29 29 11 11 30 30 13 13 31 31 15 15 33 33 16 16 34 34 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 12 2 11 24 2 11 24 2 11 24 3 8 3 8 3 8 15 16 15 16 15 16 3 6 3 6 12 14 12 14 17 27 17 27 22 25 26 22 25 26 18 28 18 28 19 29 19 29 20 30 20 30 4 5 4 5 4 5 18 31 18 31 17 32 17 32 21 33 21 33 21 34 21 34 14 32 14 32 20 35 20 35 19 35 19 35 -0.764 -179.2339 -63.6748 175.4484 51.4277 178.5452 57.6684 -66.3523 54.5577 -66.3192 169.6602 -77.3515 104.4475 43.9015 -134.2995 167.7362 -10.4648 121.738 -58.6949 -116.5751 62.9919 6.8276 -173.6054 -54.8447 123.2965 124.1057 -57.7531 -0.207 -179.2107 -179.146 1.8502 -179.7588 -0.4461 -0.8023 178.5105 169.2247 45.396 -67.6499 -11.808 -135.6368 111.3173 -1.662 178.476 179.3725 -0.4895 179.1383 -0.5949 -0.4347 179.8321 -179.0275 2.1075 0.5369 -178.3282 -155.4337 26.3784 -31.0865 150.7256 80.5657 -97.6223 -0.4609 179.5605 -179.7776 0.2438 0.4198 -179.4704 -179.7167 0.3931 0.0683 179.9691 179.803 -0.2962 -0.273 -179.7614 178.5967 -0.8917 0.6575 -179.4527 -179.364 0.5258 0.1974 179.717 -179.7031 -0.1835 -0.0948 -179.6147 179.3932 -0.1267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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= 12561 NPrTT= 63309 LenC2= 11592 LenP2D= 37568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 5.56D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00154 0.00227 0.00448 0.00669 0.01448 0.01556 0.01732 0.01833 0.01963 0.01987 0.02052 0.02076 0.02084 0.02100 0.02104 0.02106 0.02112 0.02114 0.02118 0.02123 0.02129 0.02133 0.02150 0.02402 0.03675 0.04121 0.04570 0.05086 0.05373 0.05948 0.06253 0.06266 0.10423 0.10572 0.10819 0.13813 0.14165 0.14774 0.15697 0.15892 0.15992 0.15995 0.16000 0.16002 0.16004 0.16009 0.16029 0.16272 0.17442 0.19582 0.20922 0.21970 0.22004 0.22009 0.22295 0.22764 0.23512 0.23690 0.24209 0.24465 0.25084 0.25196 0.25551 0.26620 0.28851 0.29409 0.30832 0.31021 0.31195 0.31521 0.31819 0.32171 0.32556 0.33925 0.34361 0.34677 0.34682 0.34743 0.34795 0.34824 0.34875 0.34925 0.35443 0.39226 0.41564 0.41708 0.42085 0.44900 0.45247 0.45283 0.45809 0.45848 0.45935 0.46145 0.46328 0.48406 0.48657 0.50244 0.68307 0.85103 1.01721 RFO step: Lambda=-6.20414767D-09. 1 2 0.00088705 0.00000028 0.00000015 0.00000000 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 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 3.86137 3.89180 2.39425 2.65491 1.88227 2.36294 2.90290 2.93482 2.07619 2.86153 2.07696 2.82445 2.72025 2.69426 2.87765 2.67811 2.67971 2.68346 2.86974 2.08931 2.09071 2.65529 2.06818 2.66606 2.06420 2.66855 2.07089 2.66568 2.07172 2.66972 2.06865 2.07007 2.67228 2.06993 2.67406 2.06987 2.07016 1.90274 1.94981 1.83829 1.81708 1.92955 1.94771 1.97596 1.91353 1.90827 1.80709 1.96169 1.92254 1.94435 2.12296 2.07493 2.08516 2.06272 2.15042 2.06972 2.12102 2.06032 2.10154 2.07730 2.12583 2.07990 2.04285 1.92721 1.93454 1.88627 1.85882 1.79686 2.11874 2.09088 2.07229 2.12417 2.08117 2.07770 2.10196 2.08542 2.09575 2.10090 2.09597 2.08588 2.07984 2.09811 2.10521 2.09797 2.08694 2.09828 2.09629 2.09032 2.09657 2.09738 2.09147 2.09432 2.08990 2.09714 2.09613 2.11778 1.90759 2.25677 0.02626 -3.07060 -1.07775 3.07925 0.89990 -3.11889 1.03811 -1.14124 0.94852 -1.17767 2.92617 -1.48789 1.67986 0.62100 -2.49443 2.82104 -0.29439 1.93882 -1.22143 -2.21519 0.90775 -0.04787 3.07507 -0.38161 2.73242 2.74177 -0.42738 0.01055 3.12586 -3.11273 0.00258 -3.11079 -0.02414 0.01300 3.09965 -2.71553 1.40028 -0.57948 0.45296 -1.71441 2.58902 -0.01508 3.10772 3.10053 -0.05985 3.11860 -0.01266 -0.00484 -3.13610 -3.11475 0.05862 0.00816 -3.10165 -2.80966 0.38131 -0.62169 2.56928 1.29880 -1.79342 -0.01610 3.11883 -3.10331 0.03161 0.01224 -3.13186 -3.11060 0.02849 -0.00176 3.14075 3.12944 -0.01123 -0.00489 -3.14086 3.10510 -0.03087 0.00356 -3.13552 -3.13134 0.01277 0.00509 -3.14138 -3.13743 -0.00071 -0.00177 -3.13849 3.13419 -0.00253 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00012 0.00007 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00006 0.00001 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0.00011 -0.00017 -0.00012 -0.00006 -0.00001 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00008 -0.00005 -0.00004 -0.00002 0.00014 0.00014 0.00001 0.00002 -0.00014 -0.00017 -0.00001 -0.00004 0.00024 0.00027 0.00021 0.00024 0.00023 0.00026 -0.00003 0.00000 -0.00008 -0.00005 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00007 0.00007 0.00004 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 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-0.00055 -0.00072 -0.00062 -0.00057 -0.00048 0.00019 0.00037 0.00029 0.00047 0.00025 0.00012 0.00015 0.00002 -0.00011 -0.00012 -0.00001 -0.00002 -0.00013 -0.00012 -0.00012 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00013 -0.00010 0.00015 0.00013 0.00005 0.00004 -0.00013 -0.00016 -0.00004 -0.00006 0.00035 0.00043 0.00033 0.00040 0.00035 0.00042 -0.00001 -0.00005 0.00000 -0.00004 -0.00003 -0.00004 -0.00006 -0.00007 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00004 0.00007 0.00007 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00003 3.86122 3.89191 2.39426 2.65488 1.88228 2.36296 2.90292 2.93486 2.07620 2.86148 2.07696 2.82446 2.72025 2.69428 2.87765 2.67812 2.67972 2.68344 2.86973 2.08931 2.09071 2.65528 2.06818 2.66605 2.06420 2.66854 2.07089 2.66569 2.07172 2.66973 2.06866 2.07007 2.67229 2.06993 2.67405 2.06987 2.07016 1.90274 1.94975 1.83833 1.81718 1.92956 1.94769 1.97589 1.91343 1.90820 1.80706 1.96184 1.92256 1.94435 2.12299 2.07491 2.08514 2.06271 2.15047 2.06969 2.12107 2.06032 2.10149 2.07727 2.12587 2.07990 2.04283 1.92719 1.93454 1.88629 1.85884 1.79687 2.11875 2.09088 2.07228 2.12418 2.08115 2.07771 2.10197 2.08542 2.09575 2.10090 2.09599 2.08585 2.07985 2.09810 2.10522 2.09795 2.08695 2.09828 2.09629 2.09033 2.09657 2.09739 2.09146 2.09433 2.08989 2.09715 2.09614 2.11778 1.90765 2.25671 0.02628 -3.07052 -1.07790 3.07916 0.89968 -3.11907 1.03799 -1.14149 0.94844 -1.17768 2.92602 -1.48796 1.67962 0.62090 -2.49471 2.82087 -0.29474 1.93818 -1.22197 -2.21591 0.90713 -0.04844 3.07459 -0.38142 2.73279 2.74206 -0.42691 0.01080 3.12598 -3.11257 0.00260 -3.11089 -0.02426 0.01299 3.09963 -2.71566 1.40016 -0.57960 0.45297 -1.71440 2.58903 -0.01508 3.10776 3.10040 -0.05995 3.11875 -0.01254 -0.00478 -3.13606 -3.11488 0.05846 0.00812 -3.10172 -2.80930 0.38174 -0.62136 2.56968 1.29915 -1.79300 -0.01611 3.11878 -3.10332 0.03157 0.01221 -3.13189 -3.11066 0.02842 -0.00179 3.14075 3.12943 -0.01121 -0.00490 -3.14087 3.10512 -0.03085 0.00359 -3.13548 -3.13127 0.01285 0.00507 -3.14139 -3.13747 -0.00075 -0.00174 -3.13846 3.13422 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.005418 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.954032e-09 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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 6 7 9 22 36 22 7 9 23 11 24 9 10 13 12 14 15 16 22 25 26 17 27 18 28 19 29 20 30 18 31 32 21 33 21 34 35 2.0434 2.0595 1.267 1.4049 0.9961 1.2504 1.5361 1.553 1.0987 1.5143 1.0991 1.4946 1.4395 1.4257 1.5228 1.4172 1.418 1.42 1.5186 1.1056 1.1064 1.4051 1.0944 1.4108 1.0923 1.4121 1.0959 1.4106 1.0963 1.4128 1.0947 1.0954 1.4141 1.0954 1.4151 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 7 7 9 2 2 2 6 6 11 9 9 10 3 3 6 8 8 12 7 7 15 10 10 10 22 22 25 8 8 17 10 10 18 11 11 19 11 11 20 13 13 18 14 14 17 15 15 21 16 16 21 19 19 20 4 4 5 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 7 9 23 9 23 23 6 11 24 11 24 24 10 13 13 6 8 8 12 14 14 15 16 16 22 25 26 25 26 26 17 27 27 18 28 28 19 29 29 20 30 30 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 5 12 12 109.0192 111.7159 105.326 104.1108 110.5552 111.5956 113.2143 109.6374 109.3357 103.5386 112.3963 110.1535 111.4029 121.6366 118.8846 119.4706 118.1854 123.21 118.5864 121.5257 118.0476 120.4094 119.0206 121.8013 119.1697 117.0469 110.4212 110.8411 108.0751 106.5027 102.9527 121.3948 119.7987 118.7334 121.706 119.242 119.0434 120.4337 119.4858 120.0778 120.3728 120.0902 119.5122 119.1663 120.2129 120.6197 120.2046 119.5726 120.2226 120.1085 119.7667 120.1248 120.1713 119.8324 119.9956 119.7422 120.1575 120.0997 121.3399 109.2967 129.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 1 1 1 9 9 9 23 23 23 1 1 7 7 23 23 2 2 6 6 24 24 10 10 13 13 9 9 13 13 9 9 10 10 8 8 8 14 14 14 8 8 12 12 7 7 16 16 7 7 15 15 10 10 25 25 26 26 8 8 27 27 10 10 28 28 11 11 29 29 11 11 30 30 13 13 31 31 15 15 33 33 16 16 34 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 12 2 11 24 2 11 24 2 11 24 3 8 3 8 3 8 15 16 15 16 15 16 3 6 3 6 12 14 12 14 17 27 17 27 22 25 26 22 25 26 18 28 18 28 19 29 19 29 20 30 20 30 4 5 4 5 4 5 18 31 18 31 17 32 17 32 21 33 21 33 21 34 21 34 14 32 14 32 20 35 20 35 19 35 19 1.5048 -175.9324 -61.7506 176.428 51.5606 -178.6991 59.4795 -65.388 54.346 -67.4754 167.6571 -85.2498 96.249 35.5807 -142.9204 161.6339 -16.8673 111.0862 -69.9826 -126.9209 52.0103 -2.7427 176.1886 -21.8649 156.5561 157.0918 -24.4872 0.6046 179.0985 -178.3461 0.1478 -178.2349 -1.3831 0.7449 177.5967 -155.5884 80.2303 -33.2016 25.9528 -98.2285 148.3396 -0.8641 178.0593 177.6473 -3.4293 178.6826 -0.7256 -0.2772 -179.6854 -178.4622 3.3586 0.4675 -177.7117 -160.9814 21.8475 -35.6201 147.2089 74.4155 -102.7555 -0.9222 178.6956 -177.8067 1.8112 0.7011 -179.4422 -178.2244 1.6323 -0.1008 179.952 179.3039 -0.6433 -0.2804 -179.9583 177.9093 -1.7686 0.2037 -179.652 -179.4125 0.7317 0.2916 -179.9878 -179.7614 -0.0407 -0.1016 -179.8224 179.5758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 411.9880999999998 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.522288 0.000000 3.331166 4.790352 0.000000 7.741853 7.992717 4.620009 0.000000 8.032080 8.464994 5.398331 2.232171 0.000000 1.963061 2.889294 2.398302 6.149471 6.401419 0.000000 2.899148 1.983298 2.874460 6.170919 6.786369 1.526346 0.000000 3.741506 5.325829 2.386638 4.776806 4.470557 2.554231 3.724195 0.000000 2.809982 4.298199 1.206812 4.968339 5.278963 1.540574 2.519369 1.491297 0.000000 5.097901 6.202321 3.069517 3.678899 3.068353 3.669971 4.522934 1.412343 2.524245 0.000000 4.271551 2.848490 3.247997 5.216194 5.861568 2.506224 1.504227 3.847963 2.955491 4.175951 0.000000 5.689995 6.238996 2.987809 2.334039 2.476564 4.059256 4.428605 2.508353 2.896771 1.502616 3.723450 0.000000 3.710767 5.809458 3.462694 6.039139 5.411233 3.094335 4.527364 1.402166 2.494588 2.439492 4.906762 3.802679 0.000000 6.119659 7.316166 4.409975 4.265637 2.888624 4.819050 5.781924 2.423074 3.798086 1.401305 5.399472 2.544917 2.794497 0.000000 5.192272 3.928125 3.372266 4.533643 5.667980 3.553627 2.507272 4.488516 3.543836 4.548110 1.403143 3.650515 5.738972 5.826629 0.000000 4.980655 3.293499 4.221238 5.438724 5.622033 3.114535 2.533151 4.046589 3.627029 4.169036 1.404033 3.872474 4.963255 5.137357 2.428044 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0.13875 0.07549 0.50336 0.15796 0.50015 0.15616 0.48933 0.21372 0.49310 0.22760 0.51517 0.23301 0.50657 0.19391 0.51599 0.23016 0.51633 0.22797 0.51821 0.24091 0.51769 0.24496 0.51688 0.24464 0.51741 0.24391 0.51753 0.24193 0.47183 0.15079 -0.6809 -2.6731 -1.2655 3.0349 -153.9413 -139.0208 -141.2686 -9.3008 2.8428 -9.9014 -9.1978 5.7228 3.4750 -9.3008 2.8428 -9.9014 -235.4858 -204.4649 52.0063 -71.8608 -55.6647 14.8801 -61.4135 -62.5614 39.6877 27.4822 -5083.2188 -4044.0361 -1158.7048 -511.4342 -180.8842 -539.0625 65.6581 -192.4686 184.5601 -1572.2355 -886.5526 -855.5223 -6.8899 -131.6686 -169.2728 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 0 411.9880999999998 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575821 0.000000 3.465636 4.813765 0.000000 7.996678 9.071687 4.705572 0.000000 7.990931 8.919163 5.172522 2.316191 0.000000 2.043350 2.954227 2.424032 6.718856 6.495144 0.000000 2.976212 2.059450 2.818463 7.033030 7.030132 1.536147 0.000000 3.749071 5.513036 2.431776 4.966769 4.387081 2.620532 3.832196 0.000000 2.874844 4.382829 1.266981 5.268768 5.186630 1.553037 2.539084 1.494634 0.000000 5.098467 6.739000 2.979810 3.762362 3.059109 3.922411 4.909155 1.439493 2.561863 0.000000 4.370459 2.932476 3.185727 6.470431 6.329882 2.534812 1.514256 4.049136 3.012282 4.809711 0.000000 5.773112 7.123776 2.792373 2.385377 2.505057 4.509413 5.119024 2.585224 3.019851 1.522789 4.820642 0.000000 3.716947 5.693470 3.660428 6.219854 5.313616 2.980537 4.417514 1.425743 2.515032 2.474732 4.807163 3.882476 0.000000 6.086926 7.852999 4.376707 4.260639 2.979185 5.043944 6.151386 2.449297 3.836369 1.417194 6.017606 2.551875 2.807316 0.000000 5.352964 3.919911 3.450142 6.085837 6.324142 3.666151 2.527293 4.845456 3.757959 5.311044 1.418043 4.900302 5.850401 6.590497 0.000000 5.045922 3.506724 4.062786 6.730842 6.102046 3.077972 2.564318 4.130624 3.553515 4.816653 1.420025 5.060847 4.649198 5.789908 2.447492 0.000000 5.003723 6.994139 4.867529 6.523442 5.269623 4.371932 5.779774 2.468663 3.818598 2.866461 6.028187 4.388653 1.405117 2.447804 7.037585 5.671550 0.000000 6.056600 7.972883 5.150612 5.670877 4.239381 5.233499 6.523615 2.836451 4.330190 2.469911 6.546424 3.859674 2.430039 1.410818 7.353509 6.171300 1.412757 0.000000 6.659381 5.073295 4.461507 5.971372 6.094099 4.835937 3.832040 5.578769 4.755271 5.768316 2.456348 5.207069 6.612132 6.920832 1.412137 2.825559 7.642970 7.773265 0.000000 6.412880 4.761368 4.947049 6.623641 5.859345 4.404232 3.854974 4.966618 4.591886 5.312364 2.456004 5.354181 5.573951 6.159133 2.824515 1.410617 6.403776 6.662049 2.446937 0.000000 7.115349 5.425886 5.119011 6.248384 5.854181 5.137558 4.353558 5.632534 5.109916 5.768429 2.839809 5.424789 6.492719 6.718248 2.448940 2.449210 7.359485 7.454589 1.414110 1.415050 0.000000 7.267213 8.363354 4.221556 1.404919 1.250416 5.885601 6.376472 3.892887 4.464168 2.593862 5.811636 1.518601 5.042496 2.989857 5.707574 5.862112 5.254000 4.387532 5.654635 5.806469 5.702337 0.000000 2.544996 3.070287 3.329683 7.199204 6.619236 1.098672 2.192982 2.739063 2.228035 4.081834 2.871503 4.928801 2.650319 4.981059 4.198224 2.900212 3.926874 4.931381 5.202630 4.223064 5.215536 6.201823 0.000000 3.060463 2.551290 2.649290 7.003918 7.353143 2.175112 1.099078 4.286957 2.825164 5.266904 2.171548 5.250514 5.033150 6.601310 2.612824 3.473195 6.422966 7.096649 4.022700 4.626370 4.848163 6.544025 3.089676 0.000000 5.753820 7.467573 2.759612 2.450905 3.285237 4.816867 5.441745 3.038078 3.271687 2.171673 5.365530 1.105616 4.320167 3.134533 5.358453 5.828920 4.869025 4.382515 5.808184 6.240693 6.232303 2.137847 5.399299 5.372517 0.000000 5.491620 6.378155 2.241046 2.721138 3.066745 4.032121 4.345879 2.752372 2.675387 2.177545 3.906372 1.106358 4.149178 3.413348 3.833954 4.284673 4.911199 4.610446 4.148550 4.564257 4.502130 2.117708 4.551841 4.435146 1.730540 0.000000 2.998645 5.051145 3.932588 7.143637 6.338992 2.606334 4.101176 2.186644 2.715571 3.467231 4.748039 4.767287 1.094436 3.901227 5.933993 4.644577 2.156548 3.416425 6.837549 5.751272 6.760882 6.017512 2.117635 4.757374 5.133577 4.874437 0.000000 7.106394 8.793667 5.081209 3.816208 2.363990 6.016809 7.020803 3.442002 4.726260 2.171185 6.750493 2.746137 3.899201 1.092325 7.163755 6.505067 3.430138 2.163303 7.332788 6.686579 7.102204 2.617275 5.998087 7.421208 3.290299 3.720570 4.993230 0.000000 5.297814 4.104257 3.356360 6.211188 6.810626 3.922957 2.717413 5.218687 3.957099 5.692424 2.177506 5.139318 6.298068 7.053452 1.095866 3.439932 7.551598 7.874806 2.178578 3.920351 3.442173 6.027523 4.669601 2.335776 5.379508 4.067549 6.345476 7.619361 0.000000 4.754807 3.362903 4.442093 7.333111 6.477936 2.917005 2.789005 4.024411 3.644146 4.893352 2.186179 5.448883 4.198211 5.714623 3.443844 1.096305 5.160255 5.841763 3.921419 2.171481 3.438752 6.323399 2.362733 3.851383 6.227336 4.836642 4.042626 6.529191 4.349655 0.000000 5.380833 7.390780 5.801740 7.598814 6.259761 4.987300 6.427557 3.458453 4.686988 3.961067 6.765687 5.483070 2.172725 3.442976 7.878079 6.325874 1.094685 2.183947 8.511515 7.095964 8.160979 6.319273 4.393434 7.123608 5.938151 5.988905 2.482332 4.336459 8.414177 5.663778 0.000000 7.056304 8.986878 6.226596 6.262731 4.656843 6.297598 7.593297 3.931823 5.425595 3.453769 7.575598 4.722782 3.426502 2.171598 8.376876 7.108517 2.180333 1.095435 8.717833 7.503535 8.309804 5.003651 5.931004 8.187610 5.223481 5.547850 4.324285 2.481888 8.928399 6.738251 2.521754 0.000000 7.478953 5.933732 5.050784 6.020476 6.437476 5.749786 4.701278 6.393506 5.547442 6.441587 3.446106 5.657854 7.522857 7.602483 2.174814 3.920909 8.538497 8.568006 1.095359 3.441220 2.180439 5.947959 6.211656 4.695369 6.160528 4.590715 7.797941 7.908639 2.505194 5.016716 9.451598 9.497927 0.000000 7.088344 5.455802 5.801536 7.132814 6.040335 5.098717 4.736027 5.426096 5.300100 5.705674 3.446680 5.899716 5.844049 6.335452 3.919836 2.174130 6.482383 6.704848 3.440164 1.095330 2.179875 6.205087 4.711902 5.598255 6.874033 5.247643 6.045449 6.818625 5.015677 2.495729 7.079789 7.433795 4.347716 0.000000 8.191570 6.464342 6.059164 6.501816 6.029354 6.197514 5.448992 6.477101 6.082545 6.442236 3.935289 6.011119 7.335852 7.272717 3.442066 3.441530 8.083887 8.049190 2.180891 2.181117 1.095480 6.029069 6.230896 5.921600 6.858467 5.149602 7.678316 7.525779 4.347892 4.341765 8.885172 8.824143 2.514201 2.512033 0.000000 8.945003 9.884206 5.655365 0.996056 2.383373 7.594410 7.868504 5.797849 6.174329 4.528018 7.186618 3.257701 6.994097 4.828391 6.742772 7.340488 7.182097 6.215499 6.447282 7.066317 6.615054 1.969263 8.015795 7.877201 3.420529 3.580172 7.954269 4.210253 6.922441 7.962756 8.234594 6.687319 6.413333 7.485095 6.710978 0.000000 0.2414188 0.1342768 0.1020642 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= 248 248 248 248 248 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 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 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= 12561 NPrTT= 63309 LenC2= 11416 LenP2D= 36427. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 6.25D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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 -907.112062933137 -907.088471086117 0.023591847019 -907.364780337347 -0.276309251229 -907.400760176326 -0.035979838979 -907.481937149914 -0.081176973588 -907.484409627452 -0.002472477539 -907.484697954905 -0.000288327453 -907.484815370781 -0.000117415876 -907.484820960753 -0.000005589972 -907.484822478793 -0.000001518039 -907.484822553742 -0.000000074950 -907.484822565544 -0.000000011802 -907.484822566669 -0.000000001125 -907.484822566802 -0.000000000132 -907.484822566762 0.000000000040 -907.484822567 15 8.864281567673e+02 -5.514481685557e+03 2.015880621693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209122 IEndB= 209122 NGot= 402653184 MDV= 402523453 LenX= 402523453 LenY= 402460512 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. -2.67889005e-01 -1.05169504e+00 -4.97902620e-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 35 8 8 8 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 0.000387385 0.023088955 0.003443231 0.016766878 0.009211351 -0.007010871 -0.000627272 -0.014180017 0.077841226 0.011336045 -0.005809071 0.028311275 -0.042345849 -0.024646197 -0.050791396 0.003063106 -0.009997320 -0.017105446 -0.002381556 0.000895531 0.019668918 -0.000045274 0.001128159 0.002132260 0.000029485 0.012526563 -0.067926532 -0.001731207 -0.005233925 0.002189651 0.000466983 0.006409546 0.003690170 0.015177808 0.008468207 0.013881004 0.005386797 0.009925741 -0.003428992 -0.007479553 -0.011557658 -0.003336496 0.001827552 0.002079755 0.007969382 -0.002217852 0.003472799 -0.007302381 -0.005181828 0.007376670 -0.006320510 -0.008003919 0.000802813 -0.007636264 0.000672142 -0.006776211 0.010165337 -0.000322100 -0.003599165 -0.011189798 -0.000153593 -0.011910190 -0.001188554 0.030889717 0.013607514 0.035903388 0.000083065 0.001249161 0.010213714 -0.003305652 -0.002739198 -0.012242170 -0.003030487 -0.008585194 -0.013216866 -0.008756105 -0.001384452 0.002073123 0.001313119 0.001922455 0.000454618 0.002847580 0.002976457 0.001224710 -0.000247340 0.002070028 0.002165359 0.000729562 0.002144572 -0.002511932 -0.001412811 0.003399060 -0.002033621 -0.002220079 -0.000559431 -0.001978200 -0.000296375 -0.001938342 0.002539883 -0.000239699 -0.001357045 -0.003403605 -0.000238168 -0.003983340 -0.000457778 -0.000740507 0.001501418 -0.004785839 0.077841226 0.014800834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.506501679626 -907.506511981834 -0.000010302208 -907.506511925654 0.000000056180 -907.506512020016 -0.000000094362 -907.506512034349 -0.000000014333 -907.506512037664 -0.000000003314 -907.506512037740 -0.000000000077 -907.506512037764 -0.000000000023 -907.506512037774 -0.000000000010 -907.506512038 9 8.853184361752e+02 -5.385713006432e+03 1.952266834227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209122 IEndB= 209122 NGot= 402653184 MDV= 402523453 LenX= 402523453 LenY= 402460512 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819032 -18.778453 -18.778273 -10.050489 -10.018454 -9.987128 -9.981559 -9.950387 -9.943890 -9.938445 -9.932885 -9.930760 -9.929822 -9.927584 -9.923748 -9.922486 -9.922338 -9.922244 -9.921570 -9.921282 -1.026792 -0.976020 -0.946371 -0.809749 -0.805411 -0.780470 -0.742620 -0.736591 -0.715370 -0.702474 -0.691011 -0.676038 -0.669164 -0.615322 -0.582608 -0.581430 -0.562536 -0.548413 -0.532849 -0.509577 -0.483917 -0.476820 -0.456182 -0.449487 -0.438591 -0.435114 -0.427393 -0.422927 -0.412837 -0.409987 -0.406355 -0.392896 -0.390275 -0.387207 -0.384823 -0.370494 -0.359581 -0.353116 -0.346415 -0.338359 -0.333948 -0.332973 -0.327462 -0.324655 -0.318000 -0.313146 -0.285487 -0.265576 -0.259934 -0.252480 -0.249181 -0.245947 -0.243889 -0.242527 -0.239732 -0.229570 -0.221635 -0.127451 -0.088641 -0.065900 -0.062397 -0.054708 -0.050202 -0.033429 -0.017260 0.023904 0.031301 0.035105 0.047924 0.060672 0.062302 0.072171 0.077919 0.083166 0.091932 0.097283 0.104259 0.105783 0.111707 0.121950 0.124348 0.125810 0.133225 0.137982 0.145132 0.149657 0.152162 0.159721 0.171937 0.176017 0.178906 0.183666 0.195994 0.204311 0.207188 0.217392 0.220550 0.226743 0.233060 0.245517 0.252798 0.261539 0.268116 0.274227 0.285120 0.287918 0.294174 0.302195 0.310724 0.317771 0.324177 0.332004 0.335232 0.340140 0.345512 0.349377 0.352658 0.355637 0.360882 0.361261 0.366654 0.372847 0.376009 0.383789 0.385764 0.388606 0.396091 0.398157 0.405754 0.408948 0.409498 0.415219 0.420201 0.424205 0.432279 0.438874 0.445689 0.456294 0.460363 0.467379 0.472882 0.478246 0.480135 0.488626 0.490697 0.506714 0.510550 0.515715 0.541979 0.546532 0.560684 0.579030 0.583465 0.592770 0.600054 0.609795 0.612510 0.623778 0.626357 0.638192 0.657639 0.666101 0.682647 0.696759 0.704565 0.726481 0.744954 0.752273 0.783282 0.792912 0.809635 0.825532 0.834173 0.838874 0.877108 0.889768 0.896293 0.910650 0.928185 0.931635 0.937657 0.960350 0.976378 0.991579 0.992835 1.007852 1.020391 1.024465 1.036743 1.069716 1.090891 1.126678 1.144532 1.166193 1.179558 1.201173 1.230922 1.255431 1.281427 1.286584 1.327079 1.340473 1.397675 1.467133 1.491671 1.545507 1.696244 1.739578 6.916155 7.358735 22.274696 22.320342 22.425950 22.493996 22.509860 22.541043 22.557533 22.563179 22.601477 22.616853 22.641886 22.648343 22.667271 22.668802 22.700596 22.763274 22.767957 41.440315 41.525481 41.555563 29.116040 29.116176 29.117012 15.957498 15.955271 15.957367 15.958353 15.955331 15.953489 15.955122 15.953929 15.955339 15.954183 15.955106 15.954519 15.953742 15.956114 15.954558 15.955855 15.955920 2.508404 2.600651 2.857686 1.382923 1.452095 1.221868 0.863596 1.517617 1.458786 1.142306 1.603917 1.632910 1.443281 1.548902 1.482252 1.686632 1.450804 1.534116 1.544302 1.466363 1.128730 1.081366 1.566964 1.350533 1.424077 1.271017 1.348189 1.837804 1.393700 1.390140 1.597706 1.404587 1.307761 1.284765 1.492825 1.600585 1.384701 1.231687 2.166464 1.275713 1.380331 1.229081 1.293214 1.430390 1.398646 1.342042 2.400424 0.991488 0.828292 1.316104 1.038234 0.977752 1.219651 1.923273 1.165705 1.189707 2.005240 1.703235 1.360288 1.891293 1.526130 1.715680 1.417920 1.516116 1.714689 0.482663 1.511903 0.353259 0.378208 0.436645 0.610104 0.832566 1.233319 1.576315 1.108816 1.141546 1.106633 1.242500 1.156905 1.154294 1.385606 1.559764 1.254754 1.806915 1.695079 1.509045 1.383569 1.427792 1.695752 1.540739 1.483942 1.549930 1.325158 1.299031 1.312213 1.324950 1.085143 1.131654 1.187739 1.439353 1.708588 1.495653 1.359333 1.294356 1.379031 1.480401 1.465568 1.509500 1.673142 1.724144 1.830365 1.569157 1.518662 1.766055 1.626619 1.808145 1.822209 1.923824 1.697636 1.719637 1.867654 1.831028 1.586684 1.679237 1.864131 1.624079 1.746746 1.700621 1.674445 1.934344 1.793790 1.841697 1.869687 1.440074 1.759844 2.057698 1.865530 1.654271 2.028496 1.633368 2.071380 1.630169 1.757063 2.402949 2.162601 1.566228 1.940772 1.983744 2.345574 1.893069 1.749691 2.045673 2.353301 2.518454 2.712479 2.566789 3.111567 1.932203 2.309309 2.199903 1.856987 2.567831 2.362993 2.640573 2.345904 2.331188 2.445469 2.664051 2.457188 2.466916 2.556709 2.583124 2.577953 2.352905 2.861798 2.868009 2.888850 2.942979 2.884157 2.953649 2.865538 3.004792 2.926042 2.918596 2.933987 2.882908 3.017722 2.991882 2.923056 3.001801 2.821376 2.743444 2.648631 2.675471 2.765304 2.744902 2.812650 2.990598 2.720494 2.784878 2.756650 2.726282 2.872333 2.940557 2.971892 4.819906 5.194475 5.234979 3.241516 3.401271 57.399059 57.407392 57.400510 57.414662 57.409918 57.406136 57.404939 57.404428 57.387857 57.400961 57.397721 57.380333 57.395750 57.391738 57.396175 57.381874 57.382367 105.855481 105.841900 105.841049 8.853184361752D+02 PT14778.300S 2017-10-14T01:28:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br Br O O O 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 0.102513 0.066593 -0.137516 -0.419315 -0.221253 -0.617077 -0.743382 0.235254 0.128238 0.254100 0.594733 -0.593846 -0.346205 -0.383001 -0.421653 -0.352866 -0.260423 -0.245552 -0.214886 -0.238974 -0.246952 0.168661 0.338678 0.343687 0.296946 0.279305 0.251821 0.299524 0.253852 0.255697 0.240872 0.237355 0.238478 0.238679 0.240536 0.377379 0.00000 -9.98713 -9.98156 -9.95039 -9.94389 -9.93844 -9.93289 -9.93076 -9.92982 -9.92758 -9.92375 -9.92249 -9.92234 -9.92224 -9.92157 -9.92128 -1.02679 -0.97602 -0.94637 -0.80975 -0.80541 -0.78047 -0.74262 -0.73659 -0.71537 -0.70247 -0.69101 -0.67604 -0.66916 -0.61532 -0.58261 -0.58143 -0.56254 -0.54841 -0.53285 -0.50958 -0.48392 -0.47682 -0.45618 -0.44949 -0.43859 -0.43511 -0.42739 -0.42293 -0.41284 -0.40999 -0.40635 -0.39290 -0.39027 -0.38721 -0.38482 -0.37049 -0.35958 -0.35312 -0.34641 -0.33836 -0.33395 -0.33297 -0.32746 -0.32465 -0.31800 -0.31315 -0.28549 -0.26558 -0.25993 -0.25248 -0.24918 -0.24595 -0.24389 -0.24253 -0.23973 -0.22957 -0.22164 -0.12745 -0.08864 -0.06590 -0.06240 -0.05471 -0.05020 -0.03343 -0.01726 0.02390 0.03130 0.03510 0.04792 0.06067 0.06230 0.07217 0.07792 0.08317 0.09193 0.09728 0.10426 0.10578 0.11171 0.12195 0.12435 0.12581 0.13322 0.13798 0.14513 0.14966 0.15216 0.15972 0.17194 0.17602 0.17891 0.18367 0.19599 0.20431 0.20719 0.21739 0.22055 0.22674 0.23306 0.24552 0.25280 0.26154 0.26812 0.27423 0.28512 0.28792 0.29417 0.30219 0.31072 0.31777 0.32418 0.33200 0.33523 0.34014 0.34551 0.34938 0.35266 0.35564 0.36088 0.36126 0.36665 0.37285 0.37601 0.38379 0.38576 0.38861 0.39609 0.39816 0.40575 0.40895 0.40950 0.41522 0.42020 0.42421 0.43228 0.43887 0.44569 0.45629 0.46036 0.46738 0.47288 0.47825 0.48013 0.48863 0.49070 0.50671 0.51055 0.51571 0.54198 0.54653 0.56068 0.57903 0.58346 0.59277 0.60005 0.60979 0.61251 0.62378 0.62636 0.63819 0.65764 0.66610 0.68265 0.69676 0.70457 0.72648 0.74495 0.75227 0.78328 0.79291 0.80963 0.82553 0.83417 0.83887 0.87711 0.88977 0.89629 0.91065 0.92818 0.93164 0.93766 0.96035 0.97638 0.99158 0.99284 1.00785 1.02039 1.02446 1.03674 1.06972 1.09089 1.12668 1.14453 1.16619 1.17956 1.20117 1.23092 1.25543 1.28143 1.28658 1.32708 1.34047 1.39768 1.46713 1.49167 1.54551 1.69624 1.73958 6.91615 7.35873 22.27470 22.32034 22.42595 22.49400 22.50986 22.54104 22.55753 22.56318 22.60148 22.61685 22.64189 22.64834 22.66727 22.66880 22.70060 22.76327 22.76796 41.44032 41.52548 41.55556 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81903 -18.77845 -18.77827 -10.05049 -10.01845 -9.98713 -9.98156 -9.95039 -9.94389 -9.93844 -9.93289 -9.93076 -9.92982 -9.92758 -9.92375 -9.92249 -9.92234 -9.92224 -9.92157 -9.92128 -1.02679 -0.97602 -0.94637 -0.80975 -0.80541 -0.78047 -0.74262 -0.73659 -0.71537 -0.70247 -0.69101 -0.67604 -0.66916 -0.61532 -0.58261 -0.58143 -0.56254 -0.54841 -0.53285 -0.50958 -0.48392 -0.47682 -0.45618 -0.44949 -0.43859 -0.43511 -0.42739 -0.42293 -0.41284 -0.40999 -0.40635 -0.39290 -0.39027 -0.38721 -0.38482 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.21653 0.76879 1.35897 0.94885 1.32683 0.53127 0.21066 0.49533 0.02164 0.02214 0.03039 1.21552 0.76885 1.08855 1.24864 1.30461 0.32799 0.44681 0.50281 0.02284 0.02500 0.03137 1.13253 0.85911 0.97403 0.89044 1.28892 1.02993 1.04632 0.42086 0.34117 0.22119 1.13238 0.85935 0.95540 0.89320 1.24108 1.06588 1.13350 0.48575 0.28154 0.36361 1.13254 0.85915 0.97723 0.85522 1.04111 1.20636 1.12782 0.36973 0.36974 0.29420 1.17455 0.81383 0.72327 0.81911 0.87749 0.71527 0.94072 0.09910 0.14310 0.31147 1.17451 0.81389 0.71818 0.86962 0.75583 0.84201 0.94183 0.11017 0.11505 0.33459 1.17434 0.81383 0.74855 0.50205 0.86144 0.87784 0.86852 0.02212 -0.07232 0.00425 1.17464 0.81365 0.78797 0.38418 0.88090 0.72578 0.84551 0.03551 0.14100 0.01877 1.17442 0.81381 0.75513 0.44482 0.85976 0.85183 0.85150 -0.05484 -0.03871 0.00989 1.17439 0.81397 0.75525 0.36979 0.79143 0.87412 0.92215 0.20548 -0.19001 -0.28769 1.17416 0.81412 0.72288 0.69597 0.94568 0.84808 0.92587 0.22631 0.08018 0.14920 1.17439 0.81396 0.75507 0.56422 0.88540 0.87805 0.84642 0.13290 0.17210 0.10989 1.17437 0.81397 0.75304 0.57357 0.87189 0.89048 0.85544 0.16174 0.16000 0.10297 1.17441 0.81404 0.75585 0.55683 0.75490 0.91621 0.93513 0.22395 0.07628 0.19173 1.17438 0.81402 0.75267 0.55020 0.76083 0.92901 0.92184 0.23396 0.09094 0.11637 1.17439 0.81410 0.75342 0.54565 0.86711 0.87318 0.87233 0.05764 0.13331 0.17835 1.17444 0.81408 0.75926 0.53935 0.87908 0.85436 0.86235 0.15508 0.05845 0.14333 1.17442 0.81414 0.75620 0.52486 0.75612 0.92207 0.92584 0.24201 0.06094 0.04668 1.17441 0.81413 0.75627 0.52925 0.75518 0.91188 0.93791 0.23168 -0.01112 0.12823 1.17443 0.81416 0.75719 0.53995 0.74995 0.93840 0.90928 0.23448 0.13457 -0.01789 1.17471 0.81388 0.80733 0.26250 0.73106 0.88721 0.79327 0.17311 0.13216 0.06001 0.51139 0.16294 0.50791 0.14972 0.49938 0.21511 0.49717 0.20744 0.51655 0.22393 0.51303 0.22450 0.51444 0.24377 0.51531 0.24817 0.51488 0.24495 0.51491 0.24727 0.51516 0.25085 0.51520 0.25210 0.51510 0.25026 0.47292 0.14739 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 Br O O O 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 0.068601 0.017016 -0.204499 -0.411700 -0.233117 -0.617913 -0.675674 0.199390 0.192100 0.332395 0.571123 -0.582438 -0.332394 -0.357483 -0.399308 -0.344216 -0.269481 -0.239775 -0.223279 -0.227830 -0.234529 0.164779 0.325670 0.342365 0.285505 0.295390 0.259516 0.262469 0.241791 0.236523 0.240171 0.237829 0.233983 0.232693 0.234638 0.379686 0.00000 -8.58007945e-01 -1.04590146e+00 -6.54861510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1808 -2.6584 -1.6645 3.8202 -147.9639 -143.0054 -140.4797 -10.5241 2.4248 -11.8455 -4.1476 0.8110 3.3366 -10.5241 2.4248 -11.8455 -268.5469 -223.9995 16.6943 -69.8159 -91.9796 16.0912 -57.1564 -49.2897 34.1364 27.8235 -6073.1535 -4031.9055 -1294.0046 -582.7685 -75.1511 -612.5491 22.3794 -82.3061 149.2678 -1657.2232 -1085.2051 -858.6398 -49.7172 -148.3012 -234.8170 0 -907.506512 4.178E-9 1.177E-5 -3.0836299,0.6029461,2.4806839,-7.8244402,1.8028113,-8.8068035 C01 [X(C17H14Br2O3)] -0.8580079 -1.0459015 -0.6548615 @ 0.000012900 -0.000020083 0.000019966 0.000006305 -0.000004816 0.000018857 -0.000001144 -0.000000495 0.000009976 -0.000009929 -0.000003978 -0.000027458 -0.000006870 -0.000001083 -0.000035025 0.000000634 0.000040513 0.000012745 0.000002445 -0.000027347 0.000023582 -0.000012358 0.000006865 0.000002112 0.000007403 -0.000026736 0.000003128 0.000012424 0.000006408 -0.000002366 0.000001009 -0.000001876 0.000000067 -0.000003817 -0.000004307 -0.000013813 0.000008891 0.000012452 0.000002259 -0.000001085 0.000013529 -0.000015612 -0.000004137 -0.000013549 0.000005612 0.000002438 0.000000128 0.000009885 0.000012542 0.000013076 0.000004408 0.000004414 0.000012941 -0.000000099 -0.000005925 -0.000008660 -0.000001116 0.000000246 -0.000002610 0.000000226 -0.000005553 -0.000004863 -0.000006189 -0.000011993 0.000012928 0.000010580 0.000003449 -0.000007102 0.000008631 0.000001521 -0.000012959 0.000013900 -0.000007790 -0.000002205 -0.000007821 -0.000007989 -0.000005202 -0.000007715 0.000012500 0.000007959 0.000012248 0.000000377 0.000010624 -0.000010244 -0.000007828 -0.000018071 0.000005701 0.000004403 0.000003775 0.000007747 0.000013169 0.000021674 0.000006658 0.000009610 0.000021259 -0.000008149 -0.000011343 -0.000015417 -0.000004956 0.000001051 0.000005965 -0.000002954 -0.000005997 -0.000004109 -0.000009230 -0.000013973 -0.000004630 -0.000025541 411.9880999999998 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184417 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.9880999999998 0 1 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29476.inp" -scrdir="/scratch/" chk=000184417-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 000184417 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 79 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.000054 0.097947 0.028742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.6212650746 250 574 250 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 0 411.9880999999998 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575821 0.000000 3.465637 4.813765 0.000000 7.996679 9.071687 4.705572 0.000000 7.990931 8.919163 5.172522 2.316191 0.000000 2.043351 2.954228 2.424031 6.718855 6.495143 0.000000 2.976212 2.059450 2.818464 7.033030 7.030132 1.536147 0.000000 3.749071 5.513036 2.431776 4.966770 4.387081 2.620532 3.832196 0.000000 2.874845 4.382829 1.266981 5.268768 5.186630 1.553037 2.539085 1.494633 0.000000 5.098468 6.739000 2.979810 3.762361 3.059108 3.922410 4.909155 1.439494 2.561863 0.000000 4.370460 2.932476 3.185728 6.470431 6.329882 2.534813 1.514256 4.049136 3.012282 4.809711 0.000000 5.773112 7.123776 2.792373 2.385377 2.505057 4.509412 5.119025 2.585224 3.019851 1.522788 4.820642 0.000000 3.716948 5.693471 3.660428 6.219853 5.313616 2.980536 4.417514 1.425743 2.515032 2.474732 4.807163 3.882475 0.000000 6.086927 7.852999 4.376707 4.260639 2.979185 5.043944 6.151386 2.449298 3.836370 1.417195 6.017607 2.551875 2.807316 0.000000 5.352964 3.919910 3.450142 6.085838 6.324142 3.666151 2.527293 4.845456 3.757959 5.311044 1.418042 4.900303 5.850401 6.590498 0.000000 5.045922 3.506724 4.062786 6.730842 6.102046 3.077972 2.564318 4.130625 3.553515 4.816653 1.420024 5.060847 4.649198 5.789908 2.447491 0.000000 5.003724 6.994140 4.867528 6.523442 5.269622 4.371931 5.779774 2.468663 3.818597 2.866461 6.028187 4.388652 1.405116 2.447804 7.037585 5.671550 0.000000 6.056601 7.972883 5.150612 5.670877 4.239381 5.233499 6.523615 2.836452 4.330191 2.469912 6.546424 3.859674 2.430039 1.410818 7.353509 6.171301 1.412757 0.000000 6.659382 5.073294 4.461507 5.971373 6.094100 4.835937 3.832040 5.578769 4.755271 5.768316 2.456347 5.207070 6.612132 6.920833 1.412138 2.825559 7.642970 7.773266 0.000000 6.412881 4.761368 4.947049 6.623641 5.859346 4.404232 3.854974 4.966618 4.591886 5.312364 2.456004 5.354181 5.573951 6.159133 2.824515 1.410617 6.403776 6.662049 2.446937 0.000000 7.115349 5.425886 5.119010 6.248383 5.854181 5.137558 4.353558 5.632534 5.109916 5.768428 2.839808 5.424788 6.492719 6.718248 2.448940 2.449210 7.359484 7.454588 1.414110 1.415051 0.000000 7.267213 8.363355 4.221556 1.404919 1.250416 5.885600 6.376473 3.892887 4.464168 2.593862 5.811636 1.518601 5.042495 2.989857 5.707575 5.862112 5.253999 4.387532 5.654636 5.806470 5.702337 0.000000 2.544995 3.070287 3.329683 7.199204 6.619236 1.098673 2.192982 2.739063 2.228035 4.081834 2.871503 4.928801 2.650319 4.981059 4.198224 2.900213 3.926874 4.931381 5.202630 4.223065 5.215536 6.201823 0.000000 3.060464 2.551290 2.649290 7.003918 7.353143 2.175112 1.099078 4.286956 2.825163 5.266904 2.171548 5.250513 5.033149 6.601310 2.612824 3.473195 6.422965 7.096649 4.022699 4.626369 4.848163 6.544025 3.089676 0.000000 5.753820 7.467573 2.759612 2.450905 3.285236 4.816867 5.441746 3.038078 3.271687 2.171672 5.365530 1.105615 4.320167 3.134533 5.358453 5.828920 4.869024 4.382515 5.808185 6.240692 6.232302 2.137847 5.399299 5.372517 0.000000 5.491621 6.378156 2.241047 2.721138 3.066744 4.032121 4.345879 2.752372 2.675388 2.177545 3.906372 1.106358 4.149178 3.413349 3.833955 4.284673 4.911198 4.610446 4.148551 4.564257 4.502129 2.117708 4.551841 4.435146 1.730539 0.000000 2.998646 5.051146 3.932588 7.143637 6.338991 2.606334 4.101176 2.186644 2.715571 3.467231 4.748039 4.767287 1.094436 3.901227 5.933993 4.644577 2.156548 3.416424 6.837549 5.751272 6.760882 6.017511 2.117634 4.757374 5.133577 4.874438 0.000000 7.106394 8.793667 5.081209 3.816208 2.363989 6.016809 7.020803 3.442003 4.726260 2.171185 6.750493 2.746137 3.899201 1.092325 7.163755 6.505067 3.430137 2.163303 7.332788 6.686579 7.102203 2.617274 5.998087 7.421207 3.290298 3.720570 4.993230 0.000000 5.297815 4.104257 3.356360 6.211188 6.810626 3.922957 2.717413 5.218687 3.957100 5.692424 2.177506 5.139318 6.298068 7.053452 1.095866 3.439932 7.551598 7.874807 2.178578 3.920352 3.442173 6.027523 4.669602 2.335777 5.379509 4.067549 6.345477 7.619361 0.000000 4.754807 3.362903 4.442094 7.333111 6.477936 2.917006 2.789005 4.024411 3.644146 4.893352 2.186179 5.448883 4.198212 5.714623 3.443844 1.096306 5.160255 5.841763 3.921420 2.171482 3.438752 6.323400 2.362733 3.851383 6.227336 4.836643 4.042626 6.529191 4.349655 0.000000 5.380833 7.390781 5.801740 7.598814 6.259761 4.987300 6.427557 3.458454 4.686988 3.961068 6.765688 5.483070 2.172726 3.442976 7.878080 6.325875 1.094686 2.183947 8.511515 7.095964 8.160979 6.319273 4.393435 7.123608 5.938151 5.988906 2.482332 4.336460 8.414178 5.663778 0.000000 7.056304 8.986878 6.226596 6.262730 4.656843 6.297598 7.593297 3.931823 5.425595 3.453769 7.575598 4.722782 3.426502 2.171597 8.376876 7.108517 2.180332 1.095435 8.717833 7.503535 8.309803 5.003651 5.931004 8.187609 5.223481 5.547850 4.324284 2.481888 8.928399 6.738251 2.521754 0.000000 7.478953 5.933732 5.050785 6.020477 6.437476 5.749785 4.701279 6.393507 5.547442 6.441587 3.446106 5.657854 7.522857 7.602483 2.174815 3.920909 8.538497 8.568006 1.095359 3.441220 2.180439 5.947960 6.211656 4.695369 6.160528 4.590715 7.797941 7.908639 2.505194 5.016716 9.451598 9.497927 0.000000 7.088344 5.455803 5.801536 7.132813 6.040335 5.098717 4.736028 5.426096 5.300100 5.705674 3.446681 5.899716 5.844049 6.335451 3.919836 2.174130 6.482383 6.704848 3.440164 1.095330 2.179875 6.205087 4.711903 5.598255 6.874032 5.247643 6.045449 6.818624 5.015677 2.495730 7.079789 7.433795 4.347715 0.000000 8.191570 6.464342 6.059164 6.501816 6.029355 6.197513 5.448992 6.477101 6.082545 6.442235 3.935288 6.011119 7.335852 7.272717 3.442066 3.441529 8.083887 8.049190 2.180891 2.181117 1.095480 6.029069 6.230896 5.921599 6.858466 5.149602 7.678316 7.525779 4.347891 4.341765 8.885173 8.824143 2.514200 2.512032 0.000000 8.945003 9.884206 5.655365 0.996055 2.383373 7.594409 7.868504 5.797849 6.174328 4.528017 7.186617 3.257701 6.994097 4.828391 6.742772 7.340487 7.182096 6.215499 6.447282 7.066317 6.615052 1.969263 8.015795 7.877201 3.420528 3.580172 7.954269 4.210252 6.922441 7.962756 8.234594 6.687319 6.413333 7.485094 6.710978 0.000000 C17H14Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,12,11,10,8,22,7,6,9,2,1,4,5,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,21.1,22.1/rA:36BrBrO1OO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s3s6s8;s8;s7;s10;s8;s10;s11;s11;s13;s14s17;s15;s16;s19s20;s4s5s12;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2414188 0.1342768 0.1020642 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= 12561 NPrTT= 63309 LenC2= 11416 LenP2D= 36427. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 6.25D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 247 247 247 247 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -907.135233502390 -906.859277427494 0.275956074896 -907.281886266888 -0.422608839394 -907.417487689068 -0.135601422180 -907.496144558278 -0.078656869210 -907.504603959160 -0.008459400882 -907.506100048961 -0.001496089801 -907.506439655106 -0.000339606145 -907.506479219148 -0.000039564043 -907.506482878805 -0.000003659656 -907.506483208028 -0.000000329223 -907.506483244189 -0.000000036162 -907.506483248259 -0.000000004070 -907.506483248763 -0.000000000504 -907.506483248841 -0.000000000078 -907.506483248886 -0.000000000045 -907.506483249 16 8.853187647181e+02 -5.385713996812e+03 1.952267483771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209530 IEndB= 209530 NGot= 402653184 MDV= 402523045 LenX= 402523045 LenY= 402460104 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= 402652570 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= 820000000 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. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.80D+02 7.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.28D+02 2.23D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.09D-01 6.34D-02. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.17D-04 1.49D-03. 91 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.12D-08 2.27D-05. 11 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 9.69D-12 4.12D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.52D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.280 -35.452 231.467 -17.786 -24.566 188.470 446.843 -94.219 408.099 -50.388 -80.262 429.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5825.100S 2017-10-14T02:09:04.000+02:00 -18.81903 -18.77845 -18.77827 -10.05048 -10.01845 -9.98713 -9.98156 -9.95038 -9.94388 -9.93843 -9.93288 -9.93076 -9.92983 -9.92758 -9.92373 -9.92248 -9.92234 -9.92223 -9.92156 -9.92127 -1.02679 -0.97602 -0.94637 -0.80974 -0.80541 -0.78046 -0.74261 -0.73659 -0.71537 -0.70247 -0.69100 -0.67604 -0.66916 -0.61532 -0.58261 -0.58143 -0.56253 -0.54841 -0.53285 -0.50958 -0.48392 -0.47681 -0.45618 -0.44949 -0.43859 -0.43511 -0.42739 -0.42292 -0.41283 -0.40998 -0.40635 -0.39289 -0.39027 -0.38720 -0.38482 -0.37049 -0.35958 -0.35311 -0.34641 -0.33835 -0.33394 -0.33297 -0.32746 -0.32465 -0.31800 -0.31314 -0.28548 -0.26557 -0.25993 -0.25248 -0.24918 -0.24594 -0.24388 -0.24252 -0.23972 -0.22956 -0.22163 -0.12745 -0.08864 -0.06590 -0.06239 -0.05471 -0.05019 -0.03343 -0.01726 0.02390 0.03131 0.03508 0.04793 0.06066 0.06228 0.07216 0.07792 0.08317 0.09193 0.09728 0.10425 0.10579 0.11171 0.12196 0.12435 0.12581 0.13323 0.13799 0.14515 0.14966 0.15216 0.15973 0.17194 0.17607 0.17891 0.18367 0.19602 0.20434 0.20720 0.21741 0.22057 0.22677 0.23307 0.24553 0.25281 0.26155 0.26814 0.27426 0.28516 0.28794 0.29421 0.30221 0.31074 0.31777 0.32419 0.33203 0.33523 0.34017 0.34553 0.34939 0.35266 0.35564 0.36089 0.36127 0.36668 0.37286 0.37601 0.38380 0.38579 0.38861 0.39610 0.39814 0.40577 0.40896 0.40950 0.41522 0.42022 0.42424 0.43228 0.43887 0.44569 0.45631 0.46039 0.46738 0.47290 0.47828 0.48013 0.48862 0.49071 0.50673 0.51057 0.51572 0.54201 0.54656 0.56070 0.57905 0.58347 0.59277 0.60005 0.60980 0.61252 0.62381 0.62638 0.63823 0.65770 0.66611 0.68263 0.69675 0.70457 0.72648 0.74495 0.75226 0.78330 0.79293 0.80963 0.82553 0.83417 0.83887 0.87710 0.88977 0.89630 0.91066 0.92819 0.93164 0.93766 0.96035 0.97640 0.99159 0.99285 1.00786 1.02041 1.02448 1.03676 1.06970 1.09091 1.12670 1.14457 1.16622 1.17961 1.20120 1.23095 1.25547 1.28143 1.28659 1.32706 1.34048 1.39768 1.46712 1.49168 1.54551 1.69625 1.73962 6.91615 7.35876 22.27470 22.32035 22.42595 22.49400 22.50986 22.54106 22.55754 22.56318 22.60148 22.61686 22.64189 22.64835 22.66728 22.66881 22.70060 22.76329 22.76796 41.44032 41.52548 41.55557 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 Br O O O 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 0.068670 0.017018 -0.204509 -0.411702 -0.233130 -0.617956 -0.675722 0.199477 0.192042 0.332520 0.571162 -0.582515 -0.332481 -0.357634 -0.399205 -0.344092 -0.269466 -0.239777 -0.223324 -0.227865 -0.234531 0.164818 0.325650 0.342383 0.285505 0.295418 0.259541 0.262514 0.241734 0.236462 0.240162 0.237839 0.233991 0.232694 0.234630 0.379681 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 Br O O O C C C C C C C C C C C C C C C C C 0.068670 0.017018 -0.204509 -0.032021 -0.233130 -0.292306 -0.333339 0.199477 0.192042 0.332520 0.571162 -0.001592 -0.072940 -0.095120 -0.157471 -0.107631 -0.029305 -0.001938 0.010667 0.004829 0.000099 0.164818 0.00000 -1.30990222e+00 2.81832704e-01 6.80747188e-01 2.56279900e+02 -3.54516718e+01 2.31466880e+02 -1.77856766e+01 -2.45658314e+01 1.88469757e+02 -5.7433 -2.5403 -0.0006 -0.0004 0.0007 2.7531 8.7124 19.5277 28.0206 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 8.3022 19.4649 27.9872 30.6312 39.6808 52.3547 65.8610 88.5043 101.8270 105.1406 128.3499 148.6385 160.2359 185.4847 210.0800 225.0019 234.9980 275.0778 319.3216 346.8432 399.7551 404.2590 416.6021 451.5756 485.0035 512.0598 527.2134 541.1214 562.3370 587.1689 616.7000 624.2518 633.3864 649.3352 681.1070 699.3606 707.8459 735.5787 771.3294 790.2172 800.4606 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