Gaussian 09 GINC-KIMIK2023 CBGUSER 000230139 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.94469999999984 0 1 AuxInfo=1/0/N:19,14,18,10,15,16,9,8,12,11,13,17,7,1,2,6,4,5,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:33BrBrOOOO1CC3CC3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s4s10;s2s8;s5s11;s9;s12s13;s4s5;s3s6;s17;s18;s7;s9;s10;s14;s14;s14;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2144.inp" -scrdir="/scratch/" chk=000230139.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230139 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 79 79 16 16 16 16 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 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 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 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 (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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 16 16 17 18 18 18 19 19 19 9 12 7 17 11 16 13 16 17 8 9 20 10 12 14 21 11 22 13 15 15 23 24 25 26 27 28 18 19 29 30 31 32 33 1.9955 1.9097 1.4595 1.3924 1.3862 1.4672 1.3849 1.4679 1.2033 1.5131 1.5398 1.1257 1.4215 1.395 1.5115 1.1157 1.3736 1.0918 1.4303 1.4155 1.3754 1.1 1.1014 1.0984 1.0897 1.0982 1.098 1.5025 1.522 1.1144 1.1121 1.1005 1.0968 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 13 3 3 3 8 8 9 7 7 10 1 1 1 7 7 14 8 8 11 4 4 10 2 2 8 5 5 11 9 9 9 23 23 24 12 12 13 4 4 4 5 5 27 3 3 6 17 17 17 19 19 29 18 18 18 31 31 32 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 16 16 8 9 20 9 20 20 10 12 12 7 14 21 14 21 21 11 22 22 10 13 13 8 15 15 11 15 15 23 24 25 24 25 25 13 26 26 5 27 28 27 28 28 6 18 18 19 29 30 29 30 30 31 32 33 32 33 33 118.1522 106.0717 106.0334 107.2069 105.9771 108.0945 112.1887 111.1975 111.8423 118.3234 121.3061 120.3701 107.3626 109.289 104.4518 113.7641 110.1573 111.3175 116.8188 120.3477 122.8309 128.0649 109.868 122.0669 120.5273 116.3685 123.1041 109.9953 128.0727 121.9319 111.101 111.5282 112.2379 107.0402 107.3449 107.3209 115.7074 122.1269 122.1653 108.0287 107.9008 107.8728 107.8475 107.8338 117.0586 121.4528 107.3991 131.1479 110.7886 107.9302 110.6204 110.8147 111.0212 105.4991 111.4538 111.1006 111.8547 107.5397 107.1049 107.5587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 7 7 16 16 11 11 11 16 16 13 13 13 3 3 9 9 20 20 3 3 3 8 8 8 20 20 20 7 7 12 12 7 7 10 10 1 1 1 7 7 7 21 21 21 8 8 22 22 4 4 10 10 2 2 8 8 5 5 11 11 3 3 3 6 6 6 17 17 17 29 29 29 30 30 30 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 17 17 11 11 16 16 16 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 9 20 6 18 10 13 5 27 28 11 15 4 27 28 10 12 10 12 10 12 1 14 21 1 14 21 1 14 21 11 22 11 22 2 15 2 15 23 24 25 23 24 25 23 24 25 4 13 4 13 5 15 5 15 13 26 13 26 12 26 12 26 19 29 30 19 29 30 31 32 33 31 32 33 31 32 33 123.2122 -116.7941 3.2515 -7.3926 172.4399 -179.8061 0.3758 -0.5427 115.8063 -116.8609 -0.2792 179.8434 0.5055 -115.8781 116.8492 17.1976 -162.5537 -98.7471 81.5015 135.1564 -44.595 64.0662 -56.987 177.227 -179.2481 59.6986 -66.0873 -53.5026 -174.5558 59.6582 -179.4058 0.0223 0.348 179.7761 -0.6275 179.4916 179.6261 -0.2547 175.4463 -65.2207 55.2474 -64.5832 54.7498 175.2179 60.5864 179.9194 -59.6125 179.9777 -0.2241 0.5651 -179.6368 -0.0628 179.8235 -179.8938 -0.0075 -179.8688 0.3426 0.0166 -179.772 179.9788 -0.2327 0.1146 179.9031 138.2883 -100.2227 14.7284 -41.9014 79.5876 -165.4614 53.6714 173.5866 -66.2033 -66.1046 53.8106 174.0207 177.0006 -63.0843 57.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 9870 NPrTT= 49239 LenC2= 8959 LenP2D= 29060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 3.71D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00047 0.00225 0.00294 0.00532 0.00608 0.00725 0.01463 0.01660 0.01821 0.01966 0.02027 0.02047 0.02155 0.02162 0.02239 0.02475 0.03392 0.03788 0.04379 0.04736 0.04978 0.05397 0.05616 0.05647 0.05740 0.05834 0.05901 0.07355 0.07915 0.08992 0.09887 0.10295 0.11505 0.11776 0.13226 0.13433 0.15170 0.15748 0.15783 0.15983 0.16009 0.16037 0.16094 0.16286 0.17424 0.17923 0.18226 0.20614 0.21926 0.22299 0.22765 0.23126 0.23883 0.24024 0.24882 0.24962 0.25154 0.25366 0.26431 0.27707 0.28821 0.30337 0.31040 0.31131 0.31691 0.32058 0.32174 0.32256 0.32533 0.33393 0.33603 0.33681 0.33729 0.33766 0.33869 0.33886 0.34049 0.34330 0.34675 0.34923 0.35172 0.37132 0.38018 0.40513 0.41265 0.44908 0.45528 0.46207 0.47152 0.48388 0.50039 0.95185 RFO step: Lambda=-3.38425527D-08. 1 2 3 0.00118201 0.00000168 0.00000000 0.00000758 0.00000744 0.00000744 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 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 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 3.88306 3.71740 2.80162 2.67277 2.67504 2.81279 2.66875 2.81816 2.35587 2.89169 2.91887 2.08766 2.69895 2.67832 2.89073 2.08319 2.63007 2.06329 2.66661 2.68442 2.63572 2.09155 2.08188 2.08247 2.06218 2.08781 2.08103 2.86930 2.90777 2.09213 2.09212 2.08454 2.08643 2.08511 2.03580 1.83935 1.83699 1.91812 1.87518 1.89281 1.94630 1.91310 1.91730 2.08273 2.12853 2.07187 1.88501 1.90081 1.78558 2.02255 1.89447 1.95915 2.06282 2.08950 2.13074 2.22820 1.92636 2.12849 2.10525 2.02858 2.14930 1.93252 2.22633 2.12423 1.91260 1.93424 1.92955 1.89594 1.88940 1.90122 2.02965 2.12670 2.12683 1.87697 1.90427 1.90305 1.90024 1.90048 1.97631 2.14748 1.91477 2.22092 1.96854 1.87571 1.88505 1.94141 1.94350 1.84374 1.93690 1.92378 1.93960 1.89359 1.87460 1.89378 1.73237 -2.43019 -0.35866 -0.04756 3.08853 -3.06825 0.09134 -0.14416 1.91432 -2.20227 -0.08988 3.06781 0.14355 -1.91753 2.20332 0.41020 -2.74320 -1.66732 1.46247 2.48883 -0.66457 1.21174 -0.92525 3.13520 -2.96855 1.17764 -1.04509 -0.84395 -2.98094 1.07952 3.13831 -0.01966 0.00814 3.13336 0.01702 -3.13594 -3.13631 -0.00608 3.08128 -1.10974 1.00013 -1.07329 1.01887 3.12874 1.11683 -3.07419 -0.96433 -3.12753 -0.00582 0.03084 -3.13064 -0.00081 3.12579 -3.12560 0.00100 3.13195 -0.00477 0.00126 -3.13546 3.12528 -0.02119 0.00137 3.13810 3.10782 -1.02927 0.95243 -0.03956 2.10653 -2.19495 1.04117 3.13937 -1.04362 -1.06784 1.03036 3.13056 -3.11938 -1.02118 1.07902 0.00001 -0.00001 0.00003 -0.00008 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 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 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00001 0.00006 -0.00005 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00006 -0.00003 0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00007 0.00000 0.00009 0.00004 -0.00007 -0.00005 -0.00001 -0.00001 0.00006 0.00012 0.00012 -0.00020 0.00010 -0.00002 0.00005 0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00007 -0.00006 -0.00005 0.00008 0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00008 -0.00009 -0.00020 -0.00001 0.00025 -0.00017 0.00014 0.00001 -0.00015 0.00002 -0.00005 0.00013 0.00003 0.00001 0.00165 0.00165 0.00176 -0.00011 -0.00029 -0.00149 -0.00200 0.00316 0.00318 0.00318 0.00198 0.00148 -0.00315 -0.00317 -0.00317 -0.00004 0.00003 -0.00007 0.00000 -0.00018 -0.00011 -0.00005 0.00003 -0.00011 -0.00020 -0.00012 -0.00026 -0.00011 -0.00003 -0.00017 -0.00006 -0.00010 -0.00013 -0.00017 -0.00009 -0.00003 -0.00001 0.00005 0.00024 0.00022 0.00023 0.00015 0.00013 0.00014 0.00033 0.00031 0.00032 -0.00045 0.00011 -0.00042 0.00015 0.00001 0.00047 -0.00046 0.00000 0.00012 0.00013 0.00006 0.00007 0.00046 0.00045 -0.00008 -0.00009 -0.00274 -0.00309 -0.00296 -0.00293 -0.00329 -0.00316 -0.00233 -0.00224 -0.00224 -0.00205 -0.00196 -0.00196 -0.00204 -0.00195 -0.00195 0.00006 -0.00004 0.00005 -0.00015 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00006 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00007 -0.00002 -0.00001 -0.00007 0.00007 -0.00001 0.00003 0.00005 -0.00008 0.00003 0.00006 0.00001 -0.00001 0.00003 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00005 0.00002 -0.00006 -0.00001 -0.00004 0.00003 -0.00001 -0.00003 -0.00006 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00009 -0.00008 -0.00001 0.00003 0.00003 -0.00003 0.00008 0.00004 -0.00016 0.00009 0.00000 -0.00006 0.00003 -0.00008 0.00002 -0.00036 -0.00030 -0.00030 -0.00040 -0.00035 0.00068 0.00086 -0.00137 -0.00144 -0.00138 -0.00087 -0.00067 0.00138 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-0.00243 -0.00247 -0.00228 -0.00229 3.88324 3.71735 2.80174 2.67257 2.67503 2.81279 2.66872 2.81819 2.35585 2.89169 2.91879 2.08766 2.69893 2.67836 2.89066 2.08320 2.63009 2.06328 2.66659 2.68441 2.63574 2.09156 2.08188 2.08247 2.06218 2.08775 2.08106 2.86934 2.90780 2.09220 2.09206 2.08450 2.08641 2.08508 2.03586 1.83947 1.83710 1.91790 1.87527 1.89272 1.94642 1.91310 1.91739 2.08277 2.12847 2.07189 1.88499 1.90076 1.78552 2.02267 1.89450 1.95912 2.06281 2.08953 2.13071 2.22818 1.92638 2.12849 2.10525 2.02863 2.14926 1.93255 2.22631 2.12422 1.91268 1.93428 1.92957 1.89585 1.88938 1.90119 2.02967 2.12674 2.12676 1.87701 1.90424 1.90305 1.90020 1.90046 1.97636 2.14757 1.91477 2.22083 1.96837 1.87573 1.88527 1.94132 1.94368 1.84359 1.93684 1.92380 1.93948 1.89376 1.87456 1.89381 1.73365 -2.42884 -0.35720 -0.04807 3.08789 -3.06906 0.09021 -0.14237 1.91607 -2.20048 -0.08877 3.06862 0.14178 -1.91928 2.20156 0.40983 -2.74338 -1.66773 1.46225 2.48822 -0.66498 1.21164 -0.92534 3.13504 -2.96879 1.17741 -1.04539 -0.84404 -2.98102 1.07936 3.13856 -0.01965 0.00820 3.13318 0.01675 -3.13614 -3.13639 -0.00609 3.08194 -1.10912 1.00076 -1.07262 1.01951 3.12938 1.11761 -3.07345 -0.96358 -3.12795 -0.00588 0.03068 -3.13044 -0.00078 3.12609 -3.12588 0.00099 3.13195 -0.00463 0.00120 -3.13539 3.12566 -0.02093 0.00144 3.13803 3.10570 -1.03161 0.95004 -0.04182 2.10406 -2.19748 1.03840 3.13679 -1.04621 -1.07044 1.02795 3.12813 -3.12185 -1.02346 1.07672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.005912 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.717436e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 16 16 17 18 18 18 19 19 19 9 12 7 17 11 16 13 16 17 8 9 20 10 12 14 21 11 22 13 15 15 23 24 25 26 27 28 18 19 29 30 31 32 33 2.0548 1.9672 1.4826 1.4144 1.4156 1.4885 1.4122 1.4913 1.2467 1.5302 1.5446 1.1047 1.4282 1.4173 1.5297 1.1024 1.3918 1.0918 1.4111 1.4205 1.3948 1.1068 1.1017 1.102 1.0913 1.1048 1.1012 1.5184 1.5387 1.1071 1.1071 1.1031 1.1041 1.1034 -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 7 11 13 3 3 3 8 8 9 7 7 10 1 1 1 7 7 14 8 8 11 4 4 10 2 2 8 5 5 11 9 9 9 23 23 24 12 12 13 4 4 4 5 5 27 3 3 6 17 17 17 19 19 29 18 18 18 31 31 32 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 16 16 8 9 20 9 20 20 10 12 12 7 14 21 14 21 21 11 22 22 10 13 13 8 15 15 11 15 15 23 24 25 24 25 25 13 26 26 5 27 28 27 28 28 6 18 18 19 29 30 29 30 30 31 32 33 32 33 33 116.6427 105.387 105.2517 109.9002 107.4397 108.4498 111.5147 109.6125 109.8532 119.3317 121.9558 118.7091 108.0028 108.9086 102.3063 115.8838 108.5454 112.2512 118.191 119.7198 122.0823 127.6663 110.3723 121.9533 120.6221 116.2293 123.1457 110.7251 127.5591 121.7093 109.584 110.8237 110.5553 108.6292 108.2549 108.9317 116.2901 121.8511 121.8582 107.5424 109.1065 109.0366 108.876 108.8897 113.2341 123.0416 109.7082 127.2494 112.789 107.4704 108.0052 111.2345 111.3544 105.6383 110.9763 110.2243 111.1306 108.4946 107.4069 108.5053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 7 7 16 16 11 11 11 16 16 13 13 13 3 3 9 9 20 20 3 3 3 8 8 8 20 20 20 7 7 12 12 7 7 10 10 1 1 1 7 7 7 21 21 21 8 8 22 22 4 4 10 10 2 2 8 8 5 5 11 11 3 3 3 6 6 6 17 17 17 29 29 29 30 30 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 17 17 11 11 16 16 16 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 9 20 6 18 10 13 5 27 28 11 15 4 27 28 10 12 10 12 10 12 1 14 21 1 14 21 1 14 21 11 22 11 22 2 15 2 15 23 24 25 23 24 25 23 24 25 4 13 4 13 5 15 5 15 13 26 13 26 12 26 12 26 19 29 30 19 29 30 31 32 33 31 32 33 31 32 99.2574 -139.2397 -20.5499 -2.7251 176.9598 -175.7978 5.2336 -8.2599 109.6826 -126.181 -5.1495 175.7724 8.2251 -109.8665 126.2412 23.5026 -157.174 -95.5302 83.7932 142.5996 -38.077 69.4274 -53.013 179.634 -170.0856 67.474 -59.8791 -48.3547 -170.7951 61.8519 179.8117 -1.1262 0.4663 179.5283 0.975 -179.676 -179.6976 -0.3486 176.5446 -63.5833 57.303 -61.495 58.377 179.2634 63.9897 -176.1383 -55.2519 -179.1942 -0.3337 1.7672 -179.3724 -0.0461 179.0948 -179.0839 0.0571 179.4477 -0.2732 0.0722 -179.6487 179.0652 -1.2139 0.0788 179.7996 178.0652 -58.973 54.5705 -2.2666 120.6952 -125.7613 59.6544 179.8727 -59.7951 -61.1829 59.0354 179.3676 -178.7275 -58.5092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.94469999999984 AuxInfo=1/0/N:19,14,18,10,15,16,9,8,12,11,13,17,7,1,2,6,4,5,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:33BrBrOOOO1CC3CC3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s4s10;s2s8;s5s11;s9;s12s13;s4s5;s3s6;s17;s18;s7;s9;s10;s14;s14;s14;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.884160 0.000000 3.113703 4.582811 0.000000 7.550780 6.022662 4.983289 0.000000 8.329025 5.319043 6.190472 2.374988 0.000000 3.667260 4.935882 2.266082 6.608756 7.501766 0.000000 2.861270 3.170872 1.459467 4.996263 5.654398 2.725366 0.000000 4.272386 2.880808 2.392943 3.715440 4.143125 3.786172 1.513130 0.000000 1.995498 3.566151 2.395448 5.791121 6.411146 3.801349 1.539798 2.533844 0.000000 5.130483 4.213549 2.652763 2.481222 3.607224 4.387082 2.520172 1.421512 3.436435 0.000000 6.418634 4.656219 4.014014 1.386234 2.306193 5.587461 3.762350 2.381054 4.607628 1.373610 0.000000 5.061227 1.909677 3.696199 4.116555 3.698871 4.670656 2.535550 1.394960 3.301600 2.443707 2.746613 0.000000 6.975371 4.109171 4.923987 2.305442 1.384947 6.230981 4.287977 2.774891 5.078966 2.453297 1.430295 2.363139 0.000000 2.873930 4.671093 2.876292 5.404880 6.334025 4.824158 2.555680 3.053062 1.511531 3.392498 4.459654 3.965126 5.144157 0.000000 6.429350 2.837541 4.840951 3.607895 2.481770 5.879645 3.856282 2.471110 4.582446 2.887032 2.453267 1.415493 1.375417 4.975712 0.000000 8.669718 6.383646 6.243024 1.467200 1.467911 7.726471 6.033349 4.601258 6.807528 3.629414 2.280447 4.579104 2.279441 6.493936 3.630407 0.000000 3.470381 5.264566 1.392383 5.967153 7.177299 1.203294 2.446704 3.480591 3.433630 3.780126 5.063756 4.637220 5.935893 4.124696 5.799119 7.216683 0.000000 4.291785 6.702419 2.333970 6.384176 7.974305 2.466725 3.711021 4.607942 4.466797 4.518313 5.751364 5.888692 6.844060 4.765422 6.940785 7.751764 1.502506 0.000000 5.653313 7.568488 3.557998 6.930123 8.527569 2.993410 4.840172 5.552676 5.823216 5.366335 6.434817 6.735623 7.502824 6.207803 7.669738 8.234588 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4.211900 3.539433 1.530215 0.000000 2.054828 3.700450 2.440567 5.812759 6.464635 4.095880 1.544600 2.541846 0.000000 5.272158 4.280099 2.790623 2.519650 3.642431 4.148220 2.553930 1.428221 3.432124 0.000000 6.560647 4.733291 4.164248 1.415569 2.322956 5.252019 3.820502 2.419697 4.627139 1.391773 0.000000 5.087368 1.967162 3.773013 4.168334 3.748173 4.329850 2.577990 1.417305 3.352857 2.448121 2.766600 0.000000 7.064937 4.188725 5.045462 2.320736 1.412244 5.806733 4.344160 2.813961 5.112502 2.450919 1.411109 2.391315 0.000000 2.932498 4.940536 2.934362 5.516363 6.534990 5.088675 2.605518 3.179978 1.529706 3.483045 4.597529 4.165588 5.325934 0.000000 6.462159 2.890970 4.931343 3.643003 2.518179 5.447904 3.900265 2.495662 4.624750 2.880780 2.450625 1.420534 1.394763 5.182452 0.000000 8.848756 6.491993 6.409533 1.488467 1.491307 7.306825 6.122529 4.675175 6.874146 3.675286 2.310307 4.639175 2.307917 6.695049 3.676047 0.000000 3.999668 5.162178 1.414369 5.849987 6.999266 1.246672 2.465561 3.348267 3.639604 3.676885 4.920974 4.469648 5.737217 4.320039 5.588825 7.039575 0.000000 4.855650 6.664881 2.398814 6.414636 7.931938 2.480148 3.781101 4.596495 4.722835 4.563441 5.757175 5.831852 6.778904 5.047523 6.850561 7.714367 1.518369 0.000000 6.003845 7.539800 3.778375 7.445860 8.866677 2.900841 5.008674 5.762739 6.071729 5.770831 6.842005 6.852334 7.775155 6.543596 7.816530 8.644479 2.546182 1.538725 0.000000 2.954191 2.820687 2.110706 5.842719 6.236000 2.323588 1.104740 2.167223 2.182946 3.384584 4.529939 2.754539 4.831359 3.534473 4.143316 6.768620 2.509692 3.983867 4.960783 0.000000 2.530443 3.065541 3.394512 6.102169 6.357390 4.734211 2.164288 2.767595 1.102375 3.852325 4.838927 3.099175 5.031058 2.198256 4.320750 6.978443 4.498982 5.710571 6.992184 2.510393 0.000000 5.178943 5.138557 2.413863 2.843590 4.500362 4.090670 2.746436 2.185891 3.532209 1.091847 2.177933 3.438895 3.448863 3.304040 3.972583 4.227564 3.328308 3.898424 5.196184 3.685648 4.211343 0.000000 3.937061 4.873309 3.311579 4.627160 5.622612 5.458168 2.875054 2.873619 2.167952 2.896817 3.791363 3.769631 4.514251 1.106802 4.542043 5.747736 4.720114 5.478298 6.975150 3.897470 2.562994 2.851599 0.000000 3.122804 5.699108 2.605415 5.609170 6.973103 4.893180 2.868485 3.586508 2.179884 3.630594 4.840854 4.793692 5.790518 1.101683 5.810552 6.929620 3.921677 4.345501 5.871714 3.822385 3.109282 3.120816 1.793806 0.000000 3.057107 5.507091 3.939175 6.410764 7.326367 6.021755 3.546297 4.156641 2.176730 4.515425 5.534389 4.971791 6.167427 1.101997 5.956370 7.530909 5.279717 5.954031 7.440581 4.346148 2.520600 4.364970 1.789842 1.793287 0.000000 7.168254 2.985742 5.908320 4.497996 2.838253 6.222504 4.778565 3.485359 5.419077 3.972036 3.447156 2.201103 2.177829 6.064716 1.091259 4.225410 6.501219 7.819039 8.714182 4.863854 4.945650 5.063829 5.441778 6.775047 6.748608 0.000000 9.505994 7.037828 6.849641 2.124317 2.123841 7.471520 6.679124 5.263378 7.600284 4.263647 2.977609 5.228632 2.974365 7.511558 4.262687 1.104819 7.283081 7.877722 8.640008 7.237657 7.759654 4.746778 6.627895 7.661850 8.411048 4.743538 0.000000 9.452139 7.228910 7.162653 2.120739 2.121337 8.259443 6.863720 5.439542 7.436780 4.409688 3.093031 5.403448 3.089657 7.080644 4.409197 1.101231 7.908427 8.532731 9.536441 7.587177 7.503350 4.882415 6.055194 7.339746 7.815274 4.876851 1.842078 0.000000 4.402403 7.054285 2.618549 7.042263 8.620040 3.155575 4.006694 5.049487 4.607578 5.085540 6.369058 6.336407 7.423274 4.802543 7.449666 8.407074 2.130831 1.107106 2.197123 4.265503 5.654495 4.348129 5.404833 3.989145 5.569344 8.428800 8.670501 9.151836 0.000000 5.431706 6.977127 2.592339 5.706860 7.456653 3.186487 4.021196 4.545023 4.956491 4.169515 5.254889 5.849534 6.415392 5.010318 6.708416 7.056378 2.137831 1.107102 2.198632 4.458445 5.963433 3.346507 5.261407 4.237920 5.964190 7.732134 7.198491 7.821219 1.764130 0.000000 5.809354 7.512273 4.121817 8.233223 9.475973 2.858301 5.189512 6.118672 6.186521 6.362493 7.491388 7.110786 8.311589 6.841550 8.177992 9.395178 2.814733 2.190827 1.103089 4.934846 7.045222 5.890170 7.390334 6.243835 7.669594 9.010344 9.420378 10.314367 2.559575 3.115752 0.000000 6.737286 8.587962 4.576036 8.017041 9.622083 3.990036 5.913984 6.657070 6.873207 6.516762 7.559412 7.815336 8.590576 7.172027 8.741674 9.261482 3.496590 2.182040 1.104093 5.964056 7.852149 5.816437 7.609894 6.380186 8.028168 9.673960 9.224763 10.105469 2.535139 2.533640 1.791231 0.000000 6.629948 7.435051 4.105773 7.116294 8.421438 2.886452 5.199823 5.704835 6.453146 5.651584 6.562545 6.674336 7.416330 6.992769 7.500718 8.198675 2.818309 2.193001 1.103390 5.100846 7.297110 5.191047 7.287872 6.410678 7.966178 8.353458 8.074065 9.145380 3.116398 2.567894 1.778342 1.791596 0.000000 0.2682294 0.1568191 0.1261625 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9870 NPrTT= 49239 LenC2= 8925 LenP2D= 28803. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 4.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -830.063925626468 -830.068147032754 -0.004221406286 -830.299809157935 -0.231662125181 -830.249264509934 0.050544648001 -830.380524248355 -0.131259738421 -830.388988814022 -0.008464565668 -830.389787851756 -0.000799037734 -830.389965807906 -0.000177956150 -830.389970206978 -0.000004399071 -830.389970658365 -0.000000451387 -830.389970722244 -0.000000063879 -830.389970729473 -0.000000007230 -830.389970730146 -0.000000000673 -830.389970730290 -0.000000000144 -830.389970730296 -0.000000000006 -830.389970730 15 8.096598932839e+02 -4.718712358287e+03 1.683687744109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063481. IVT= 166456 IEndB= 166456 NGot= 939524096 MDV= 643857436 LenX= 643857436 LenY= 643808595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.43712972e+00 -6.52679201e-01 1.19925063e+00 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 35 35 8 8 8 8 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 0.016013921 0.003082077 -0.001656368 0.008517223 0.014126423 -0.013880330 -0.005671433 0.001906521 0.015866665 0.000154395 -0.012359147 0.011004075 -0.014562587 0.006643850 -0.005289867 0.018013517 0.003458505 -0.066463523 0.003317564 0.000828713 -0.011509477 0.008955092 -0.003911358 0.001571880 -0.010289640 0.013604249 -0.006821615 0.004867290 -0.001977521 0.001983542 -0.006871103 0.015088798 -0.012384494 -0.009214721 -0.000398515 0.001683168 0.013799720 -0.012223944 0.010250179 -0.000962127 -0.002988642 0.014530967 -0.000410161 0.006377745 -0.005636952 -0.005973636 -0.003333347 0.002985266 -0.012030423 -0.006658968 0.056214149 0.006528997 -0.004943970 0.008993948 0.004411073 -0.010182627 -0.005964767 -0.003308468 0.002584004 0.011507195 0.002418597 -0.008222459 0.001520702 -0.000765968 0.000829091 -0.001218658 -0.004273807 0.001533549 -0.001501715 0.001366193 -0.001384705 -0.001226395 0.002095447 0.003366153 -0.000711196 -0.000476039 0.000715146 -0.000634932 -0.006336737 -0.002034432 0.003556022 -0.006436627 -0.003639129 0.001771958 -0.002807281 -0.000470768 -0.003126825 0.001508833 0.003179440 -0.006350759 0.001443275 0.001244744 -0.001796597 0.001834525 -0.003516394 0.003071235 -0.004854905 -0.000323081 -0.000336480 0.066463523 0.011203136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.404695535040 -830.404774729342 -0.000079194302 -830.404774408434 0.000000320909 -830.404775011978 -0.000000603544 -830.404775579959 -0.000000567981 -830.404775604934 -0.000000024975 -830.404775605529 -0.000000000595 -830.404775605739 -0.000000000210 -830.404775605737 0.000000000002 -830.404775605719 0.000000000018 -830.404775606 10 8.088250837784e+02 -4.676322279913e+03 1.662997653901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063481. IVT= 166456 IEndB= 166456 NGot= 939524096 MDV= 643857436 LenX= 643857436 LenY= 643808595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831138 -18.829675 -18.812258 -18.769204 -10.035144 -10.035024 -9.994029 -9.991140 -9.984980 -9.980804 -9.971364 -9.949612 -9.941452 -9.936380 -9.920881 -9.902444 -9.891874 -1.048660 -1.014318 -0.965583 -0.941419 -0.825275 -0.772943 -0.766143 -0.730549 -0.716358 -0.700037 -0.685531 -0.658321 -0.628119 -0.600905 -0.584277 -0.577025 -0.543220 -0.511590 -0.491278 -0.480420 -0.477333 -0.462641 -0.457551 -0.433244 -0.425633 -0.422239 -0.415853 -0.410535 -0.398876 -0.393962 -0.378820 -0.368676 -0.363478 -0.356052 -0.343078 -0.340932 -0.337719 -0.333276 -0.331234 -0.329817 -0.316993 -0.311675 -0.308039 -0.302242 -0.270290 -0.268115 -0.263672 -0.241458 -0.237929 -0.237399 -0.236208 -0.202758 -0.072493 -0.062397 -0.058877 -0.051535 -0.040734 0.010163 0.025867 0.030950 0.032899 0.041350 0.046842 0.054048 0.056596 0.068989 0.072167 0.082266 0.088396 0.097546 0.109378 0.114075 0.124888 0.132261 0.142790 0.143804 0.147047 0.159203 0.163317 0.164439 0.165833 0.171615 0.174068 0.177008 0.187243 0.191442 0.193367 0.196494 0.204712 0.209992 0.219905 0.227842 0.232395 0.242932 0.250710 0.265783 0.269518 0.270222 0.279562 0.281406 0.285273 0.303658 0.304932 0.315655 0.329675 0.331453 0.339850 0.346470 0.359769 0.363505 0.367501 0.373195 0.380236 0.384508 0.391746 0.398821 0.409068 0.413880 0.418019 0.419312 0.431626 0.440048 0.446876 0.450799 0.475379 0.479368 0.488945 0.493608 0.497764 0.510355 0.522144 0.533137 0.547255 0.549563 0.575324 0.594372 0.606744 0.617243 0.624842 0.664257 0.681908 0.721430 0.734202 0.748196 0.771957 0.777023 0.794205 0.800213 0.807609 0.823018 0.848436 0.871392 0.882081 0.891488 0.913497 0.924835 0.944421 0.965722 0.975224 0.993089 1.014417 1.044323 1.056335 1.061432 1.070270 1.080790 1.088757 1.097969 1.104568 1.114846 1.130460 1.161160 1.166193 1.178642 1.231475 1.253657 1.309102 1.327353 1.350418 1.408572 1.676002 1.722878 1.745867 1.749030 6.897015 8.072181 22.265395 22.382221 22.436470 22.474642 22.529375 22.549055 22.563987 22.614157 22.619185 22.641657 22.657768 22.694060 22.770519 41.508587 41.511760 41.528406 41.543312 29.116303 29.116328 29.115440 29.116814 15.957569 15.959606 15.953623 15.953392 15.958003 15.956830 15.959442 15.954635 15.954029 15.953602 15.956380 15.956271 15.957623 2.307066 2.476076 2.815200 2.783780 1.448394 1.288876 0.941288 1.299802 1.521955 1.529162 1.196079 1.515627 1.796007 1.579254 1.524726 1.712531 1.584120 1.616910 1.493068 1.299381 1.573750 1.511665 1.383158 1.255183 1.416781 1.286185 1.472133 1.295031 1.832169 1.368801 1.105494 1.464299 1.414121 1.378071 1.344436 2.235690 1.578796 1.343145 2.141966 1.334611 1.329771 1.159466 1.218041 1.825745 1.999058 0.998567 1.304647 0.944525 1.070424 1.201585 2.132498 1.867538 1.501800 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2.573693 2.734022 2.952719 2.631222 2.780599 2.878191 2.767923 2.868684 2.880719 2.863935 3.063239 2.741306 2.993870 2.950547 2.801983 2.944072 5.096549 5.332182 5.507794 5.270383 3.245664 3.536229 57.399554 57.404905 57.395013 57.407720 57.405743 57.403080 57.403990 57.396739 57.373660 57.378542 57.392422 57.400629 57.383680 105.844967 105.848869 105.838202 105.839887 8.088250837784D+02 PT8606.100S Thu Jan 4 19:21:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Br O O O O 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 -0.003893 0.040727 -0.302785 -0.245824 -0.241352 -0.190814 -0.202374 0.600677 -0.444227 -0.436775 0.180958 -0.500077 0.172436 -0.673159 -0.302720 -0.218316 0.308518 -0.487034 -0.685427 0.327277 0.310551 0.302746 0.240369 0.253156 0.250290 0.276871 0.244560 0.243987 0.247586 0.239879 0.245317 0.226084 0.222790 0.00000 -10.03502 -9.99403 -9.99114 -9.98498 -9.98080 -9.97136 -9.94961 -9.94145 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-0.54729 -0.25292 0.27507 0.44483 -0.27153 0.16550 0.31329 0.07448 -0.02174 0.14992 0.19443 -0.00583 0.13681 -0.01705 0.02907 0.03793 0.01321 -0.03141 -0.01219 -0.03710 -0.00018 -0.00256 -0.00179 -0.00293 -0.12418 -0.01149 -0.01404 0.09508 0.01241 -0.01641 -0.00501 -0.00035 0.00928 0.00118 0.00615 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21378 0.76750 0.94837 1.35753 1.34714 0.20433 0.55105 0.54552 0.02132 0.03720 0.03626 1.21500 0.79120 1.28977 1.20741 1.16194 0.45692 0.41746 0.37332 0.01899 0.01869 0.01712 1.13239 0.85928 0.94493 0.92679 1.22584 1.01065 1.18100 0.43718 0.20583 0.37240 1.13242 0.85925 0.95451 0.91032 0.94929 1.25134 1.20425 0.16593 0.43037 0.40404 1.13242 0.85924 0.95510 0.90960 1.05505 1.16903 1.18013 0.29226 0.34641 0.35615 1.13254 0.85914 0.97815 0.85856 1.05914 1.25659 1.05915 0.38383 0.42622 0.21126 1.17442 0.81390 0.73697 0.65675 0.87003 0.73400 0.95263 0.07220 -0.00925 0.17127 1.17434 0.81393 0.74978 0.39330 0.89125 0.84869 0.85601 -0.13260 -0.04604 -0.14952 1.17458 0.81396 0.72935 0.76828 0.68435 0.92893 0.90317 0.14150 0.20359 0.10007 1.17429 0.81402 0.74429 0.56389 0.90497 0.86399 0.87418 0.06163 0.22765 0.22263 1.17436 0.81390 0.77010 0.32117 0.92293 0.82996 0.81594 -0.06653 0.12307 0.10330 1.17448 0.81389 0.73264 0.78908 0.89363 0.82301 0.81199 0.16501 0.16661 0.10280 1.17437 0.81393 0.77232 0.32601 0.75067 0.90059 0.91460 0.00191 0.11331 0.05719 1.17422 0.81434 0.72558 0.69199 0.92987 0.94758 0.84274 0.20208 0.22304 0.10695 1.17430 0.81409 0.74777 0.53053 0.90078 0.86559 0.87689 0.04015 0.17468 0.16357 1.17463 0.81398 0.77848 0.62287 0.78161 0.85610 0.85206 0.05777 0.13063 0.13488 1.17471 0.81395 0.81260 0.24111 0.73258 0.83728 0.84542 0.13515 0.04676 0.05100 1.17423 0.81422 0.72591 0.64590 0.92206 0.86167 0.90392 0.19072 0.09624 0.15823 1.17423 0.81442 0.72488 0.68348 0.92756 0.88017 0.90266 0.22433 0.16743 0.15981 0.50269 0.17326 0.51029 0.17769 0.50657 0.20081 0.50750 0.25512 0.50644 0.23643 0.50856 0.24439 0.50703 0.21618 0.51368 0.24480 0.51398 0.24030 0.50561 0.24005 0.50676 0.25528 0.50872 0.25682 0.51050 0.27321 0.50910 0.26252 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 Br Br O O O O 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 -0.029985 0.032186 -0.296291 -0.261716 -0.255398 -0.224572 -0.172906 0.600856 -0.447775 -0.451530 0.191788 -0.473134 0.175096 -0.658398 -0.288325 -0.203003 0.309450 -0.493100 -0.658970 0.324051 0.312020 0.292620 0.237386 0.257124 0.247052 0.276790 0.241529 0.245720 0.254338 0.237961 0.234465 0.216291 0.228381 0.00000 -1.39938783e+00 -6.61587871e-01 1.24157493e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5569 -1.6816 3.1558 5.0436 -124.5488 -125.2657 -134.7164 -3.7204 0.7215 -2.6039 3.6282 2.9112 -6.5394 -3.7204 0.7215 -2.6039 -198.4541 -142.1229 54.7558 -29.6588 -98.2782 43.3842 -49.3456 -22.3896 18.1260 -6.1921 -5220.5069 -2722.3132 -1344.8367 171.4756 -98.0975 68.4465 137.5793 118.0233 131.9937 -1354.9890 -1119.8628 -672.0776 7.1446 60.7399 54.0434 0 -830.4047756 3.069E-9 1.97E-5 2.6974714,2.1644266,-4.861898,-2.7659916,0.5364453,-1.9359128 C01 [X(C13H14Br2O4)] -1.3993878 -0.6615879 1.2415749 @ 0.000010948 0.000001084 -0.000001291 -0.000004870 -0.000003711 0.000006627 0.000014906 -0.000097821 -0.000041953 -0.000008317 0.000007058 -0.000010496 0.000016826 0.000001223 -0.000003286 0.000004463 -0.000016724 -0.000004680 0.000004065 0.000084610 -0.000010129 -0.000004890 -0.000026850 0.000019254 -0.000023859 -0.000029809 0.000006176 0.000006685 0.000004975 0.000003304 0.000005500 -0.000010545 0.000007940 0.000009847 0.000013991 -0.000026021 -0.000025645 0.000001841 -0.000005056 0.000008549 0.000016644 -0.000028826 0.000006970 -0.000003096 0.000007118 -0.000002420 -0.000017177 0.000014751 -0.000026550 0.000084135 0.000040273 -0.000008069 -0.000002903 0.000006118 0.000016289 -0.000018105 -0.000014960 -0.000003537 -0.000011993 -0.000002683 0.000004200 0.000007787 0.000000975 -0.000002271 -0.000002571 -0.000001345 0.000000517 -0.000008445 0.000006761 0.000000517 0.000003755 0.000006103 -0.000005654 0.000002568 0.000001249 -0.000004506 -0.000003902 0.000000828 0.000004483 0.000001209 -0.000001462 0.000002373 0.000000415 -0.000000895 0.000002879 -0.000012048 0.000019510 0.000006675 0.000005821 -0.000001045 -0.000013180 0.000007881 -0.000006399 0.000004886 0.000009321 0.000000679 0.000002188 0.000011383 0.000012862 379.94469999999984 AuxInfo=1/0/N:19,14,18,10,15,16,9,8,12,11,13,17,7,1,2,6,4,5,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:33BrBrOOOO1CC3CC3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s4s10;s2s8;s5s11;s9;s12s13;s4s5;s3s6;s17;s18;s7;s9;s10;s14;s14;s14;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000230139 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.94469999999984 0 1 AuxInfo=1/0/N:19,14,18,10,15,16,9,8,12,11,13,17,7,1,2,6,4,5,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:33BrBrOOOO1CC3CC3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s4s10;s2s8;s5s11;s9;s12s13;s4s5;s3s6;s17;s18;s7;s9;s10;s14;s14;s14;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3434.inp" -scrdir="/scratch/" chk=000230139-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230139 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 79 79 16 16 16 16 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 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 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 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 (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 0.000052 0.096776 0.030089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.0947430427 220 502 220 69 69 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 33 33 33 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 0 379.94469999999984 AuxInfo=1/0/N:19,14,18,10,15,16,9,8,12,11,13,17,7,1,2,6,4,5,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:33BrBrOOOO1CC3CC3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s4s10;s2s8;s5s11;s9;s12s13;s4s5;s3s6;s17;s18;s7;s9;s10;s14;s14;s14;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851140 0.000000 3.280604 4.659947 0.000000 7.728495 6.130612 5.152574 0.000000 8.447559 5.409130 6.350530 2.403674 0.000000 4.365093 4.697377 2.340396 6.297861 7.074872 0.000000 2.927453 3.253320 1.482555 5.070578 5.740042 2.773674 0.000000 4.340384 2.952764 2.466563 3.775524 4.211899 3.539432 1.530215 0.000000 2.054828 3.700450 2.440568 5.812760 6.464635 4.095879 1.544601 2.541847 0.000000 5.272158 4.280098 2.790623 2.519650 3.642431 4.148220 2.553930 1.428220 3.432124 0.000000 6.560647 4.733290 4.164248 1.415569 2.322956 5.252019 3.820502 2.419696 4.627140 1.391773 0.000000 5.087368 1.967161 3.773013 4.168334 3.748174 4.329849 2.577989 1.417305 3.352857 2.448120 2.766600 0.000000 7.064937 4.188725 5.045462 2.320735 1.412244 5.806732 4.344160 2.813961 5.112503 2.450918 1.411108 2.391316 0.000000 2.932498 4.940537 2.934363 5.516363 6.534991 5.088674 2.605518 3.179979 1.529707 3.483045 4.597529 4.165588 5.325935 0.000000 6.462159 2.890970 4.931343 3.643003 2.518180 5.447904 3.900264 2.495661 4.624750 2.880779 2.450624 1.420534 1.394763 5.182452 0.000000 8.848757 6.491994 6.409534 1.488467 1.491307 7.306825 6.122529 4.675175 6.874147 3.675286 2.310307 4.639175 2.307917 6.695049 3.676047 0.000000 3.999667 5.162178 1.414369 5.849988 6.999267 1.246672 2.465562 3.348268 3.639604 3.676885 4.920975 4.469648 5.737218 4.320040 5.588825 7.039576 0.000000 4.855650 6.664881 2.398814 6.414636 7.931939 2.480149 3.781102 4.596495 4.722835 4.563442 5.757176 5.831852 6.778903 5.047523 6.850560 7.714367 1.518369 0.000000 6.003845 7.539801 3.778375 7.445860 8.866678 2.900842 5.008675 5.762739 6.071730 5.770832 6.842006 6.852335 7.775155 6.543596 7.816530 8.644480 2.546183 1.538726 0.000000 2.954191 2.820686 2.110707 5.842719 6.236000 2.323587 1.104740 2.167224 2.182946 3.384584 4.529939 2.754538 4.831359 3.534474 4.143316 6.768621 2.509693 3.983868 4.960784 0.000000 2.530443 3.065540 3.394513 6.102169 6.357390 4.734210 2.164289 2.767596 1.102375 3.852325 4.838928 3.099174 5.031059 2.198257 4.320750 6.978444 4.498983 5.710572 6.992185 2.510393 0.000000 5.178942 5.138557 2.413863 2.843591 4.500362 4.090669 2.746436 2.185890 3.532209 1.091847 2.177934 3.438895 3.448863 3.304040 3.972582 4.227564 3.328308 3.898423 5.196184 3.685647 4.211343 0.000000 3.937061 4.873309 3.311579 4.627161 5.622612 5.458168 2.875054 2.873620 2.167953 2.896817 3.791363 3.769631 4.514251 1.106802 4.542043 5.747737 4.720115 5.478298 6.975150 3.897470 2.562995 2.851599 0.000000 3.122804 5.699109 2.605415 5.609171 6.973104 4.893179 2.868486 3.586508 2.179885 3.630594 4.840854 4.793692 5.790519 1.101683 5.810552 6.929621 3.921677 4.345501 5.871714 3.822385 3.109283 3.120816 1.793806 0.000000 3.057107 5.507091 3.939176 6.410764 7.326367 6.021754 3.546297 4.156642 2.176731 4.515425 5.534389 4.971791 6.167427 1.101997 5.956369 7.530910 5.279717 5.954032 7.440582 4.346148 2.520600 4.364970 1.789842 1.793287 0.000000 7.168254 2.985741 5.908320 4.497996 2.838253 6.222503 4.778564 3.485359 5.419077 3.972035 3.447155 2.201103 2.177830 6.064716 1.091259 4.225410 6.501219 7.819038 8.714183 4.863853 4.945649 5.063828 5.441778 6.775047 6.748607 0.000000 9.505994 7.037828 6.849641 2.124316 2.123841 7.471520 6.679124 5.263377 7.600284 4.263646 2.977608 5.228632 2.974364 7.511558 4.262687 1.104819 7.283081 7.877721 8.640008 7.237656 7.759654 4.746778 6.627895 7.661850 8.411048 4.743538 0.000000 9.452139 7.228909 7.162653 2.120739 2.121337 8.259442 6.863720 5.439541 7.436780 4.409688 3.093031 5.403449 3.089656 7.080644 4.409197 1.101231 7.908427 8.532731 9.536442 7.587177 7.503350 4.882415 6.055194 7.339747 7.815275 4.876851 1.842079 0.000000 4.402402 7.054286 2.618549 7.042264 8.620040 3.155575 4.006694 5.049487 4.607578 5.085541 6.369059 6.336407 7.423274 4.802543 7.449666 8.407075 2.130831 1.107107 2.197124 4.265504 5.654495 4.348130 5.404833 3.989145 5.569344 8.428800 8.670501 9.151837 0.000000 5.431706 6.977127 2.592339 5.706861 7.456653 3.186488 4.021197 4.545023 4.956492 4.169515 5.254890 5.849534 6.415392 5.010318 6.708416 7.056379 2.137831 1.107102 2.198632 4.458446 5.963434 3.346508 5.261408 4.237920 5.964191 7.732134 7.198491 7.821219 1.764131 0.000000 5.809354 7.512274 4.121817 8.233224 9.475973 2.858302 5.189512 6.118672 6.186522 6.362493 7.491389 7.110786 8.311589 6.841550 8.177992 9.395179 2.814732 2.190827 1.103088 4.934846 7.045223 5.890170 7.390334 6.243835 7.669595 9.010344 9.420377 10.314367 2.559575 3.115753 0.000000 6.737285 8.587962 4.576035 8.017041 9.622082 3.990036 5.913984 6.657070 6.873206 6.516762 7.559412 7.815336 8.590575 7.172027 8.741673 9.261482 3.496590 2.182040 1.104092 5.964056 7.852149 5.816437 7.609894 6.380185 8.028168 9.673959 9.224762 10.105469 2.535139 2.533640 1.791230 0.000000 6.629948 7.435051 4.105772 7.116293 8.421438 2.886452 5.199823 5.704834 6.453145 5.651584 6.562546 6.674336 7.416330 6.992768 7.500717 8.198675 2.818308 2.193001 1.103390 5.100846 7.297111 5.191047 7.287872 6.410678 7.966178 8.353458 8.074064 9.145380 3.116398 2.567893 1.778342 1.791596 0.000000 C13H14Br2O4 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 0 379.94469999999984 AuxInfo=1/0/N:19,14,18,10,15,16,9,8,12,11,13,17,7,1,2,6,4,5,3/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:33BrBrOOOO1CC3CC3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s4s10;s2s8;s5s11;s9;s12s13;s4s5;s3s6;s17;s18;s7;s9;s10;s14;s14;s14;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2682294 0.1568191 0.1261625 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= 9870 NPrTT= 49239 LenC2= 8925 LenP2D= 28803. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T EigKep= 4.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -830.090726758222 -830.048839707122 0.041887051100 -830.288019471706 -0.239179764584 -830.253678681814 0.034340789892 -830.371210261024 -0.117531579210 -830.403446243021 -0.032235981997 -830.404391986169 -0.000945743148 -830.404743306411 -0.000351320243 -830.404751884202 -0.000008577791 -830.404752919001 -0.000001034799 -830.404753037572 -0.000000118571 -830.404753051729 -0.000000014157 -830.404753053648 -0.000000001919 -830.404753053981 -0.000000000333 -830.404753054038 -0.000000000057 -830.404753054034 0.000000000005 -830.404753054 16 8.088251391183e+02 -4.676322154713e+03 1.662997519498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063841. IVT= 166816 IEndB= 166816 NGot= 939524096 MDV= 643857076 LenX= 643857076 LenY= 643808235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523542 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907032. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.26D+02 1.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.30D+02 2.62D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.74D-01 1.14D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.51D-04 3.38D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.21D-07 2.50D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.07D-11 2.46D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.99D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.53D-15 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.658 19.619 182.239 12.579 22.634 138.160 417.367 39.942 319.958 25.429 80.647 246.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.400S Thu Jan 4 19:32:55 2018 -18.83113 -18.82967 -18.81226 -18.76920 -10.03515 -10.03502 -9.99402 -9.99113 -9.98499 -9.98080 -9.97136 -9.94962 -9.94145 -9.93638 -9.92088 -9.90245 -9.89187 -1.04866 -1.01432 -0.96558 -0.94142 -0.82527 -0.77294 -0.76614 -0.73055 -0.71636 -0.70004 -0.68553 -0.65832 -0.62812 -0.60091 -0.58428 -0.57703 -0.54322 -0.51159 -0.49128 -0.48041 -0.47733 -0.46264 -0.45755 -0.43325 -0.42563 -0.42224 -0.41585 -0.41053 -0.39888 -0.39396 -0.37882 -0.36868 -0.36348 -0.35606 -0.34308 -0.34093 -0.33772 -0.33328 -0.33123 -0.32982 -0.31699 -0.31168 -0.30804 -0.30224 -0.27029 -0.26812 -0.26367 -0.24146 -0.23794 -0.23740 -0.23621 -0.20276 -0.07249 -0.06239 -0.05888 -0.05154 -0.04074 0.01016 0.02588 0.03097 0.03292 0.04135 0.04684 0.05406 0.05664 0.06899 0.07217 0.08227 0.08842 0.09755 0.10937 0.11408 0.12489 0.13225 0.14278 0.14380 0.14705 0.15920 0.16332 0.16443 0.16583 0.17162 0.17407 0.17697 0.18724 0.19145 0.19337 0.19650 0.20472 0.21000 0.22013 0.22784 0.23243 0.24293 0.25069 0.26579 0.26952 0.27023 0.27957 0.28141 0.28529 0.30366 0.30493 0.31568 0.32970 0.33147 0.33987 0.34647 0.35976 0.36348 0.36753 0.37319 0.38025 0.38454 0.39174 0.39882 0.40907 0.41389 0.41804 0.41935 0.43160 0.44006 0.44683 0.45079 0.47537 0.47933 0.48892 0.49362 0.49776 0.51035 0.52216 0.53308 0.54725 0.54951 0.57532 0.59437 0.60678 0.61723 0.62483 0.66426 0.68191 0.72143 0.73421 0.74822 0.77197 0.77703 0.79422 0.80023 0.80762 0.82302 0.84841 0.87138 0.88208 0.89149 0.91349 0.92483 0.94440 0.96572 0.97523 0.99310 1.01441 1.04432 1.05636 1.06148 1.07028 1.08079 1.08877 1.09797 1.10457 1.11486 1.13047 1.16115 1.16618 1.17862 1.23148 1.25367 1.30907 1.32737 1.35040 1.40859 1.67598 1.72289 1.74588 1.74903 6.89696 8.07218 22.26540 22.38222 22.43646 22.47464 22.52938 22.54906 22.56399 22.61415 22.61918 22.64166 22.65777 22.69406 22.77052 41.50859 41.51176 41.52841 41.54331 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 Br Br O O O O 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 -0.030173 0.032203 -0.296268 -0.261794 -0.255510 -0.224495 -0.172720 0.600835 -0.447683 -0.451379 0.191722 -0.473355 0.175220 -0.658439 -0.288327 -0.202825 0.309297 -0.493085 -0.658928 0.324080 0.311979 0.292693 0.237378 0.257125 0.247061 0.276792 0.241498 0.245697 0.254332 0.237964 0.234451 0.216282 0.228371 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 Br Br O O O O C C C C C C C C C C C C C -0.030173 0.032203 -0.296268 -0.261794 -0.255510 -0.224495 0.151361 0.600835 -0.135705 -0.158686 0.191722 -0.473355 0.175220 0.083125 -0.011535 0.284369 0.309297 -0.000789 0.020177 0.00000 1.38945992e+00 1.04850930e+00 9.53231000e-01 2.45657816e+02 1.96189224e+01 1.82239461e+02 1.25792040e+01 2.26344405e+01 1.38159992e+02 -7.6396 0.0002 0.0004 0.0005 1.6938 5.2969 18.5661 24.3328 33.9607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1113 24.3286 33.8571 36.5169 44.8883 55.3687 58.3242 86.9796 99.4190 135.2713 152.8663 170.3831 179.2262 204.6346 221.2302 234.3590 263.4659 269.5137 276.3118 297.5840 314.2294 348.6861 418.0546 433.9358 501.9409 509.4128 546.4162 583.4146 592.4029 644.5419 645.2252 667.5340 680.2875 716.1342 768.0485 792.5978 801.3748 834.7316 844.7551 856.3265 871.7315 896.2084 930.6665 947.8802 976.8436 1002.2734 1015.4035 1065.2367 1065.6891 1066.9266 1076.9826 1086.2095 1109.4784 1122.6527 1139.3232 1147.9518 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