Gaussian 09 GINC-KIMIK2034 CBGUSER 000237083 EM64L-G09RevD.01 10-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 539.7972999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,12,10,11,21,22,7,9,6,8,2,3,4,1,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32BrBrBrBrOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7s8;s6;s8;s2s7;s10;s10;s11;s11;s13;s14;s15;s16;s3s17s18;s4s19s20;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9254.inp" -scrdir="/scratch/" chk=000237083.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 000237083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 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 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 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 9 12 21 22 6 8 7 10 9 12 9 11 13 14 15 16 23 24 17 25 18 26 19 27 20 28 21 29 21 30 22 31 22 32 1.8633 1.9753 1.9102 1.9107 1.4069 1.4088 1.3824 1.4544 1.4466 1.4679 1.3765 1.4546 1.4067 1.4056 1.4053 1.4073 1.1068 1.11 1.3961 1.0914 1.3971 1.0929 1.3975 1.0923 1.3958 1.0915 1.3976 1.0915 1.3969 1.0919 1.3965 1.0917 1.3976 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 6 6 9 5 5 9 1 1 7 6 6 13 8 8 15 2 2 2 7 7 23 10 10 17 10 10 18 11 11 19 11 11 20 13 13 21 14 14 21 15 15 22 16 16 22 3 3 17 4 4 19 5 6 6 6 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 8 7 10 10 9 12 12 9 11 11 7 8 8 13 14 14 15 16 16 7 23 24 23 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 21 30 30 22 31 31 22 32 32 17 18 18 19 20 20 106.5031 110.0938 114.6368 135.2654 106.2368 128.2709 125.489 109.2643 114.4856 136.2467 124.2556 127.8485 107.8927 119.9858 119.9947 120.0193 120.2898 119.7329 119.977 110.3612 106.6155 106.0914 112.9202 112.2908 108.1785 120.1264 119.7187 120.1548 119.989 120.2881 119.7156 119.9879 120.3685 119.6422 120.1724 119.7006 120.1269 119.0698 120.0784 120.8518 119.2021 119.921 120.8763 119.2201 119.9017 120.8782 119.0441 120.0927 120.8632 119.1825 119.2308 121.5867 119.2369 119.1686 121.5945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 5 5 10 10 5 5 7 7 6 6 12 12 6 6 6 9 9 9 5 5 11 11 5 5 9 9 6 6 14 14 6 6 13 13 8 8 16 16 8 8 15 15 10 10 25 25 10 10 26 26 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 10 9 11 9 12 9 12 13 14 13 14 1 8 1 8 2 23 24 2 23 24 1 7 1 7 15 16 15 16 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 22 31 22 31 22 32 22 32 3 18 3 18 3 17 3 17 4 20 4 20 4 19 4 19 1.0085 -179.6072 -0.7584 179.8089 -0.8556 178.5016 179.9397 -0.7032 -37.7994 142.0498 141.379 -38.7718 179.7672 0.3717 0.3871 -179.0085 95.9923 -23.2217 -145.8655 -84.7657 156.0202 33.3765 -179.1212 0.2461 0.1322 179.4996 -146.0894 33.7284 34.6849 -145.4972 -179.3387 0.81 0.8121 -179.0392 179.2358 -1.7533 -0.915 178.0959 -179.4604 0.9716 0.7222 -178.8458 179.5734 -0.5462 -0.6082 179.2723 -0.1485 179.8827 179.7021 -0.2667 0.3534 -179.9278 -178.6632 1.0556 -0.3191 179.7994 179.2521 -0.6294 0.092 -179.8892 -179.7879 0.2309 179.7011 -0.4215 -0.3304 179.547 -179.8037 0.3189 0.4802 -179.3971 179.9052 -0.2038 -0.2145 179.6765 -179.7915 0.3174 0.1896 -179.7015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54388 LenC2= 9878 LenP2D= 31567. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 7.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00903 0.01266 0.01505 0.01778 0.01832 0.01874 0.01922 0.01987 0.02025 0.02046 0.02063 0.02077 0.02094 0.02096 0.02109 0.02118 0.02126 0.02128 0.02129 0.02130 0.02134 0.02135 0.02150 0.02173 0.02683 0.03708 0.04764 0.07481 0.11425 0.14635 0.15916 0.15998 0.15999 0.16000 0.16001 0.16009 0.16033 0.16056 0.16103 0.17576 0.17758 0.19709 0.21422 0.22007 0.22024 0.22294 0.22988 0.23320 0.24043 0.24475 0.24896 0.24954 0.25000 0.25004 0.25047 0.25167 0.28445 0.29078 0.32573 0.32922 0.34123 0.34471 0.34597 0.34619 0.34637 0.34648 0.34664 0.34714 0.34972 0.36214 0.37167 0.38282 0.39350 0.41510 0.41588 0.41715 0.41905 0.42919 0.44196 0.45006 0.45255 0.45488 0.45906 0.46071 0.46117 0.46210 0.47246 0.48230 0.57593 RFO step: Lambda=-2.46423030D-09. 1 2 0.00058886 0.00000020 0.00000012 0.00000002 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 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 3.64071 3.92412 3.70271 3.70441 2.66284 2.68774 2.65038 2.75835 2.73890 2.79140 2.63631 2.76109 2.69266 2.69089 2.69074 2.69535 2.07515 2.07580 2.66054 2.06749 2.66398 2.06891 2.66366 2.06445 2.65984 2.06603 2.66833 2.06639 2.66561 2.06628 2.66450 2.06621 2.66674 2.06639 1.90074 1.89966 2.02983 2.35329 1.85149 2.22733 2.20211 1.86173 2.01447 2.40694 2.13856 2.23354 1.91105 2.09262 2.11892 2.07161 2.13618 2.08181 2.06519 1.96673 1.80470 1.78473 1.98228 1.96782 1.94145 2.11051 2.08492 2.08772 2.10710 2.10291 2.07186 2.10986 2.10294 2.07037 2.11434 2.08434 2.08448 2.07907 2.10066 2.10343 2.08193 2.09646 2.10465 2.08429 2.09515 2.10374 2.07998 2.09900 2.10420 2.08307 2.08415 2.11594 2.08501 2.08547 2.11270 0.01284 3.12816 -0.00630 3.12716 -0.01385 3.05864 -3.12222 -0.04974 -0.41328 2.71996 2.69324 -0.45670 -3.12289 0.01007 0.08651 -3.06372 1.62673 -0.41814 -2.64694 -1.59715 2.64117 0.41237 3.12999 -0.00237 -0.00065 -3.13301 3.00785 -0.13035 -0.14537 2.99962 -3.13473 -0.00231 0.01499 -3.13577 3.12909 -0.06822 -0.02076 3.06512 -3.14094 -0.00500 -0.00271 3.13323 3.13959 -0.00934 0.00125 3.13551 0.00185 3.13644 -3.13056 0.00403 0.00959 3.13303 -3.07727 0.04618 0.00200 3.14065 -3.13405 0.00461 0.00089 3.13813 -3.13336 0.00388 3.13564 -0.01353 0.00106 3.13508 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0.00005 0.00006 0.00011 0.00012 0.00017 -0.00018 -0.00023 -0.00025 -0.00030 0.00011 -0.00001 0.00005 -0.00006 0.00004 0.00003 0.00005 0.00010 0.00010 0.00011 -0.00017 -0.00005 -0.00012 0.00001 -0.00074 -0.00069 -0.00080 -0.00075 -0.00003 -0.00002 0.00002 0.00002 0.00004 0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00009 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00007 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 3.64069 3.92413 3.70269 3.70439 2.66286 2.68773 2.65034 2.75837 2.73895 2.79139 2.63630 2.76110 2.69265 2.69088 2.69074 2.69534 2.07516 2.07580 2.66055 2.06749 2.66399 2.06891 2.66366 2.06445 2.65985 2.06603 2.66833 2.06639 2.66562 2.06629 2.66451 2.06622 2.66674 2.06639 1.90073 1.89967 2.02982 2.35328 1.85149 2.22737 2.20207 1.86176 2.01446 2.40692 2.13857 2.23355 1.91102 2.09262 2.11891 2.07162 2.13616 2.08182 2.06520 1.96673 1.80469 1.78474 1.98231 1.96783 1.94142 2.11050 2.08493 2.08773 2.10710 2.10290 2.07187 2.10986 2.10295 2.07037 2.11433 2.08435 2.08448 2.07909 2.10065 2.10343 2.08193 2.09646 2.10465 2.08430 2.09514 2.10374 2.07999 2.09899 2.10420 2.08307 2.08416 2.11592 2.08502 2.08548 2.11268 0.01275 3.12802 -0.00621 3.12721 -0.01379 3.05875 -3.12210 -0.04956 -0.41347 2.71972 2.69300 -0.45700 -3.12278 0.01006 0.08656 -3.06378 1.62676 -0.41811 -2.64689 -1.59705 2.64126 0.41249 3.12982 -0.00242 -0.00076 -3.13300 3.00711 -0.13104 -0.14617 2.99887 -3.13476 -0.00233 0.01501 -3.13575 3.12913 -0.06816 -0.02077 3.06513 -3.14093 -0.00504 -0.00275 3.13314 3.13958 -0.00936 0.00129 3.13554 0.00183 3.13643 -3.13058 0.00402 0.00958 3.13303 -3.07729 0.04616 0.00201 3.14064 -3.13398 0.00465 0.00089 3.13812 -3.13336 0.00387 3.13567 -0.01352 0.00108 3.13508 -3.14134 0.00785 0.01849 -3.11550 3.14138 0.00024 0.00277 -3.13837 3.14037 -0.00168 0.00315 -3.13890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002955 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.840736e-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 1 2 3 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 9 12 21 22 6 8 7 10 9 12 9 11 13 14 15 16 23 24 17 25 18 26 19 27 20 28 21 29 21 30 22 31 22 32 1.9266 2.0766 1.9594 1.9603 1.4091 1.4223 1.4025 1.4597 1.4494 1.4771 1.3951 1.4611 1.4249 1.424 1.4239 1.4263 1.0981 1.0985 1.4079 1.0941 1.4097 1.0948 1.4095 1.0925 1.4075 1.0933 1.412 1.0935 1.4106 1.0934 1.41 1.0934 1.4112 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 7 6 6 9 5 5 9 1 1 7 6 6 13 8 8 15 2 2 2 7 7 23 10 10 17 10 10 18 11 11 19 11 11 20 13 13 21 14 14 21 15 15 22 16 16 22 3 3 17 4 4 19 5 6 6 6 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 8 7 10 10 9 12 12 9 11 11 7 8 8 13 14 14 15 16 16 7 23 24 23 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 21 30 30 22 31 31 22 32 32 17 18 18 19 20 20 108.9046 108.8422 116.3007 134.8334 106.0828 127.6165 126.1716 106.6694 115.4205 137.9077 122.5304 127.9726 109.4949 119.8984 121.4054 118.6945 122.3941 119.2788 118.3268 112.6855 103.4018 102.2575 113.5765 112.7481 111.237 120.9231 119.4572 119.6176 120.7282 120.4876 118.7091 120.8861 120.4897 118.6234 121.1428 119.4242 119.4317 119.1222 120.3587 120.5179 119.2856 120.1184 120.5877 119.421 120.0431 120.5357 119.1741 120.2639 120.5616 119.3512 119.4131 121.2343 119.4622 119.4888 121.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 5 5 10 10 5 5 7 7 6 6 12 12 6 6 6 9 9 9 5 5 11 11 5 5 9 9 6 6 14 14 6 6 13 13 8 8 16 16 8 8 15 15 10 10 25 25 10 10 26 26 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 7 10 9 11 9 12 9 12 13 14 13 14 1 8 1 8 2 23 24 2 23 24 1 7 1 7 15 16 15 16 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 22 31 22 31 22 32 22 32 3 18 3 18 3 17 3 17 4 20 4 20 4 19 4 0.7358 179.2304 -0.3609 179.1732 -0.7933 175.2472 -178.8902 -2.8497 -23.6793 155.842 154.3116 -26.1672 -178.9284 0.577 4.9567 -175.538 93.2045 -23.9578 -151.6583 -91.5099 151.3277 23.6272 179.3352 -0.1358 -0.0371 -179.5081 172.3369 -7.4687 -8.3289 171.8655 -179.6068 -0.1321 0.859 -179.6663 179.2834 -3.9086 -1.1897 175.6182 -179.9626 -0.2865 -0.1553 179.5208 179.8854 -0.5352 0.0719 179.6514 0.1062 179.7049 -179.3677 0.231 0.5493 179.5095 -176.3145 2.6457 0.1144 179.946 -179.5677 0.2639 0.0511 179.8018 -179.5284 0.2224 179.6588 -0.7753 0.0607 179.6266 -179.9843 0.4501 1.0606 -178.505 179.9872 0.0131 0.1564 -179.8177 179.9309 -0.0949 0.1809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 539.7972999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,12,10,11,21,22,7,9,6,8,2,3,4,1,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32BrBrBrBrOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7s8;s6;s8;s2s7;s10;s10;s11;s11;s13;s14;s15;s16;s3s17s18;s4s19s20;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060298 0.000000 10.114603 7.942687 0.000000 7.495237 10.554201 13.052204 0.000000 4.093227 4.809331 6.858170 6.851171 0.000000 4.065438 3.754447 6.145764 8.195967 1.406925 0.000000 2.932439 2.841535 7.189779 8.418327 2.286259 1.382431 0.000000 2.917930 4.731457 8.202156 6.146846 1.408798 2.256155 2.282786 0.000000 1.863321 3.659103 8.396041 7.204621 2.271374 2.263220 1.446617 1.376523 0.000000 5.479129 4.344531 4.691388 9.202351 2.408508 1.454446 2.623583 3.601172 3.711289 0.000000 3.600736 6.048615 9.211634 4.692253 2.408196 3.599777 3.731405 1.454640 2.627447 4.808061 0.000000 3.365382 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5.914430 3.759624 4.605438 7.169813 2.427173 7.181631 7.505191 8.236770 1.397480 2.807024 8.809993 9.442842 0.000000 5.829815 8.444010 10.313126 2.864752 4.197916 5.569608 5.994188 3.756350 4.998554 6.478914 2.429632 7.417868 6.354054 7.755172 2.811025 1.395801 7.541682 8.757104 2.438930 0.000000 8.220146 6.307244 1.910201 11.406651 4.992250 4.235614 5.305068 6.312062 6.487615 2.781205 7.374663 5.601100 2.407984 2.409880 8.591970 7.411499 1.397556 1.396858 9.682205 8.648799 0.000000 5.769179 8.695513 11.410289 1.910653 4.986538 6.306934 6.509060 4.236217 5.317180 7.367982 2.781609 7.874359 7.440060 8.556637 2.410060 2.407420 8.676803 9.653593 1.396461 1.397597 9.692117 0.000000 4.409483 2.525301 6.586892 10.534434 4.118275 2.788342 2.155301 4.407862 3.481650 3.070447 5.854668 1.106814 4.220794 2.941736 6.680204 6.655323 5.030757 4.015262 8.051410 8.030106 4.926951 8.627521 0.000000 2.991784 2.519794 8.310059 9.916469 4.381012 3.407980 2.150123 4.078106 2.805008 4.294142 5.399213 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2.431248 2.433613 8.826732 7.362407 1.412017 1.410580 9.893170 8.606317 0.000000 5.963415 9.027932 11.535316 1.960290 5.049242 6.389383 6.611079 4.293814 5.424230 7.449241 2.833102 7.993877 7.418264 8.747040 2.434641 2.430849 8.665352 9.832962 1.409992 1.411178 9.785241 0.000000 4.413834 2.564176 6.715105 10.676795 4.121934 2.808902 2.164582 4.442387 3.482958 3.091573 5.893910 1.098123 4.362050 2.837137 6.706430 6.761146 5.178920 3.972417 8.097733 8.142313 5.002420 8.719391 0.000000 2.947303 2.547006 8.458172 10.083486 4.388732 3.442063 2.154862 4.104729 2.797530 4.332187 5.435679 1.098465 5.591944 4.411636 5.889892 6.591508 6.643528 5.680498 7.292793 7.871564 6.664637 8.162752 1.812835 0.000000 6.476325 6.416444 5.091367 8.265690 2.510328 2.708631 4.048712 3.855997 4.575153 2.181877 4.535391 5.109610 1.094068 3.442692 5.902210 4.231119 2.168331 3.922856 6.796078 5.402524 3.423430 6.574617 4.955773 5.929439 0.000000 5.772788 2.909421 5.082826 10.945858 4.081233 2.757654 3.012319 4.904544 4.396836 2.192757 6.286885 2.758441 3.449417 1.094820 7.391349 6.778462 3.925749 2.160720 8.691306 8.173849 3.418698 9.023270 2.317110 3.817996 4.357310 0.000000 2.734978 6.575861 11.106100 5.081249 4.168261 4.981327 4.475480 2.776388 3.033985 6.394693 2.190755 5.523671 6.953644 7.452891 1.092461 3.446041 8.360116 8.782359 2.157698 3.922579 9.168008 3.417113 6.427040 5.353787 6.443167 7.386227 0.000000 5.604182 7.117480 8.149702 5.090514 2.386397 3.756568 4.590443 2.697318 4.067693 4.406052 2.182163 6.060828 4.158205 5.729525 3.439392 1.093295 5.326575 6.632701 3.917884 2.165353 6.451314 3.420849 6.508280 6.633922 3.356918 6.229128 4.355087 0.000000 8.732066 7.719482 3.026228 10.440270 4.881851 4.671129 5.989847 6.282028 6.836055 3.455753 7.003902 6.686547 2.175791 3.925928 8.389316 6.560312 1.093485 3.449288 9.237244 7.607529 2.181199 8.883082 6.195320 7.615214 2.501272 5.019044 8.932941 5.566744 0.000000 8.204734 5.176508 3.027718 12.667056 5.839382 4.687088 5.325600 6.964313 6.702023 3.452916 8.239303 5.093811 3.922112 2.174819 9.485939 8.429465 3.449831 1.093429 10.700993 9.772328 2.180600 10.818118 4.346987 6.086056 5.016180 2.484732 9.621343 7.651802 4.352066 0.000000 5.170645 8.933910 12.779400 3.027927 5.880195 6.998634 6.774403 4.698969 5.371498 8.294280 3.453532 7.942401 8.562168 9.487663 2.173829 3.917998 9.918134 10.731785 1.093392 3.446722 10.912029 2.179485 8.807047 7.826779 7.837032 9.555062 2.480336 5.011274 10.294605 11.646327 0.000000 7.126722 9.355234 10.329559 3.030229 4.799769 6.201861 6.864446 4.664975 6.027946 6.894302 3.458041 8.338264 6.514597 8.219888 3.923783 2.174445 7.554542 9.073719 3.446801 1.093485 8.770026 2.180907 8.879948 8.764088 5.596789 8.708259 5.016039 2.495869 7.574469 10.097347 4.350366 0.000000 0.1325022 0.0509533 0.0376229 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 11026 NPrTT= 54388 LenC2= 9842 LenP2D= 31332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 6.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -781.287574787496 -781.358786000999 -0.071211213503 -781.534120187510 -0.175334186511 -781.529397949060 0.004722238450 -781.545975595790 -0.016577646730 -781.549743865528 -0.003768269739 -781.549798817253 -0.000054951724 -781.549805538291 -0.000006721039 -781.549806666495 -0.000001128204 -781.549806828214 -0.000000161719 -781.549806847249 -0.000000019035 -781.549806848978 -0.000000001729 -781.549806849190 -0.000000000212 -781.549806849162 0.000000000029 -781.549806849 14 7.431284479487e+02 -4.727802713922e+03 1.737011802618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274085. IVT= 200150 IEndB= 200150 NGot= 939524096 MDV= 492602952 LenX= 492602952 LenY= 492542975 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.15061745e-01 -1.71136857e-01 -6.46755989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 35 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 -0.013430412 -0.020491719 0.002115983 0.006045425 -0.007890508 0.021654946 0.016388577 0.009258273 -0.002082060 -0.017006865 0.008472293 -0.001198461 0.001602405 -0.006295289 -0.001896671 0.006559358 0.012130352 -0.003629692 -0.006301347 -0.002890926 0.000213883 -0.012829851 0.012453769 -0.002171066 0.014557998 0.012090395 0.000516931 -0.008229965 -0.010029091 0.001814993 0.008994816 -0.009279267 0.001265692 0.006077111 -0.006383423 -0.024904427 -0.005239752 0.004330439 -0.003970836 0.002922658 -0.006596908 0.003942015 -0.002662385 -0.006055572 0.004366131 0.005038583 0.004219006 -0.003785089 -0.003243016 0.007828533 -0.007461478 0.007485705 -0.005369429 0.007418996 -0.006379292 -0.006457778 0.007454393 0.002169014 0.008216635 -0.006878339 0.000387278 -0.000169692 0.000212914 -0.000138773 0.000066117 -0.000218270 -0.003111524 0.000809398 0.003369570 0.000970837 0.004536899 0.004509083 -0.001109654 0.000382355 -0.001282103 -0.000061713 -0.000527435 0.001499864 -0.000147337 -0.000134408 0.000631200 0.000917661 0.000546152 -0.000991901 0.000931099 0.001105929 -0.000830811 0.001299219 0.000488623 0.000480333 -0.001439352 0.000446681 0.000599512 -0.001016504 0.001189596 -0.000765235 0.024904427 0.007048290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.562213068835 -781.562226174515 -0.000013105680 -781.562226211211 -0.000000036696 -781.562226215845 -0.000000004634 -781.562226235170 -0.000000019325 -781.562226235655 -0.000000000486 -781.562226235729 -0.000000000074 -781.562226235723 0.000000000006 -781.562226236 8 7.422929759129e+02 -4.691347374590e+03 1.719141455661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274085. IVT= 200150 IEndB= 200150 NGot= 939524096 MDV= 492602952 LenX= 492602952 LenY= 492542975 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.858453 -9.999282 -9.998538 -9.983984 -9.981264 -9.976438 -9.975585 -9.956712 -9.954605 -9.952173 -9.939541 -9.938985 -9.938143 -9.938111 -9.934866 -9.934799 -9.933506 -9.932538 -1.048629 -0.822752 -0.817551 -0.811192 -0.782686 -0.766320 -0.763543 -0.734468 -0.731209 -0.709233 -0.704837 -0.701704 -0.667550 -0.645576 -0.591577 -0.586979 -0.578462 -0.560194 -0.541703 -0.530000 -0.500719 -0.487350 -0.446927 -0.443560 -0.442547 -0.434882 -0.433485 -0.430672 -0.413591 -0.408008 -0.404614 -0.399922 -0.399020 -0.381031 -0.371459 -0.367431 -0.359131 -0.356011 -0.341637 -0.339682 -0.334173 -0.330269 -0.321817 -0.305756 -0.293970 -0.279776 -0.266746 -0.263354 -0.262245 -0.258228 -0.254258 -0.253213 -0.249502 -0.248351 -0.236669 -0.203026 -0.110229 -0.089066 -0.069977 -0.067826 -0.062896 -0.058118 -0.054974 -0.054579 -0.013699 0.011633 0.019198 0.029496 0.035777 0.038799 0.040687 0.045810 0.046445 0.049509 0.051859 0.054613 0.058550 0.062410 0.066954 0.078905 0.090871 0.092999 0.099499 0.105014 0.116747 0.130076 0.143751 0.146102 0.147401 0.157267 0.162910 0.167611 0.171510 0.174409 0.180805 0.189601 0.197901 0.202980 0.209794 0.214744 0.227458 0.241820 0.253184 0.256931 0.266211 0.274179 0.278780 0.279748 0.284745 0.288496 0.306576 0.310895 0.314072 0.314946 0.316561 0.326620 0.328937 0.332588 0.334548 0.340021 0.342471 0.347858 0.357453 0.367002 0.368629 0.370815 0.373466 0.380523 0.382804 0.387169 0.391486 0.393013 0.400705 0.403047 0.406191 0.411216 0.415201 0.417279 0.418388 0.425627 0.432147 0.438440 0.447252 0.449711 0.452944 0.458605 0.462125 0.466583 0.488215 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0.24649 -0.09850 -0.09160 1.10891 0.16772 -2.02354 0.84681 -0.62255 0.50164 -1.06866 0.21629 -0.42732 -0.47339 0.87020 -0.29491 -2.28674 -1.36971 0.94794 1.47894 1.19272 0.41653 2.14481 1.55521 0.14012 -0.04623 -0.51007 -0.58472 0.23175 -0.04271 0.05338 -0.06087 0.04592 -0.02437 -0.03027 -0.12719 -0.06604 0.01780 -0.02927 -0.01997 0.02573 0.03671 -0.00436 0.05711 -0.00284 -0.09585 0.00788 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21491 0.80685 1.26493 1.06705 1.32927 0.42787 0.29301 0.50381 0.01984 0.00806 0.01654 1.21614 0.77129 1.32115 1.35605 0.96360 0.52795 0.56541 0.22906 0.03220 0.03053 0.02072 1.21470 0.78552 1.04598 1.26750 1.34448 0.26716 0.46097 0.53052 0.01347 0.02026 0.02201 1.21446 0.78523 1.02918 1.27948 1.34986 0.25372 0.46045 0.54913 0.01319 0.02386 0.02016 1.13238 0.85924 0.95310 0.91179 0.98830 1.20124 1.22874 0.19782 0.37851 0.44781 1.17440 0.81374 0.76626 0.42124 0.80731 0.87446 0.85398 -0.06117 0.00283 0.21072 1.17428 0.81396 0.74784 0.34141 0.88281 0.89891 0.84331 -0.21590 -0.14955 0.21129 1.17438 0.81379 0.76523 0.37153 0.82600 0.84788 0.86730 -0.07365 -0.09955 0.15647 1.17437 0.81391 0.72112 0.84393 0.87514 0.83016 0.86618 0.10900 0.00799 0.24977 1.17430 0.81386 0.75219 0.45314 0.90017 0.87124 0.85172 -0.14287 -0.00283 -0.00307 1.17431 0.81388 0.75220 0.45704 0.89904 0.91754 0.80475 -0.15641 -0.21570 0.21032 1.17439 0.81408 0.71640 0.93263 0.94330 0.94242 0.72077 0.28284 0.22445 0.15713 1.17438 0.81399 0.75303 0.55876 0.93865 0.84816 0.82349 0.14563 0.12837 0.17553 1.17437 0.81395 0.75302 0.57456 0.90005 0.86884 0.84377 0.02455 0.20657 0.19644 1.17437 0.81396 0.75273 0.56490 0.90346 0.94766 0.76267 0.03119 0.16906 0.23292 1.17437 0.81400 0.75238 0.55600 0.94516 0.90772 0.76003 0.13576 0.07976 0.23144 1.17439 0.81406 0.75431 0.53639 0.89386 0.87971 0.84227 -0.09434 0.19286 0.19040 1.17438 0.81405 0.75462 0.53120 0.94304 0.84400 0.82920 0.13333 0.04570 0.13118 1.17438 0.81405 0.75490 0.52639 0.94587 0.89938 0.77108 0.11758 -0.02270 0.21301 1.17438 0.81406 0.75360 0.53854 0.89850 0.94565 0.77271 -0.10642 0.17110 0.22147 1.17454 0.81399 0.74896 0.67582 0.80632 0.85120 0.86116 0.00252 0.12400 0.16872 1.17454 0.81399 0.74873 0.67220 0.80075 0.90334 0.81568 -0.00372 0.04535 0.26051 0.50897 0.18560 0.50679 0.18173 0.51253 0.22516 0.51142 0.22575 0.51188 0.24976 0.51275 0.22052 0.51191 0.23286 0.51161 0.22963 0.51211 0.23316 0.51222 0.23442 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br Br Br 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 0.047864 -0.034109 0.027432 0.021270 -0.298942 0.136235 0.451643 0.350634 -0.491577 0.332134 0.343017 -0.908410 -0.359998 -0.356138 -0.352920 -0.356626 -0.183891 -0.200687 -0.193938 -0.183601 -0.227234 -0.231373 0.305430 0.311480 0.262314 0.262830 0.238354 0.266730 0.255227 0.258761 0.254735 0.253351 0.00000 3.68700151e-02 -1.64688383e-01 -7.36049492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0937 -0.4186 -1.8709 1.9194 -173.9386 -160.4671 -172.6262 3.6893 -2.0571 1.7572 -4.9280 8.5435 -3.6155 3.6893 -2.0571 1.7572 -4.9349 53.2921 -68.1608 -28.7449 -48.4974 5.1840 -2.5286 36.4405 -49.8891 10.6269 -15348.9113 -4278.5787 -1359.4055 226.8639 145.3370 122.7999 963.8190 61.8745 972.7518 -3257.6935 -2845.6150 -999.2168 297.7923 -56.0485 82.4486 0 -781.5622262 6.405E-9 6.007E-6 -3.663825,6.3518946,-2.6880696,2.7429178,-1.5294172,1.3064272 C01 [X(C17H10Br4O1)] 0.03687 -0.1646884 -0.7360495 @ 0.000002635 0.000000981 -0.000000816 0.000003120 -0.000001072 0.000001988 -0.000003293 0.000002570 0.000000489 0.000001234 -0.000003299 0.000002853 -0.000004744 0.000007447 0.000002890 -0.000009610 -0.000014290 0.000011152 0.000031791 0.000013596 -0.000014235 0.000012345 -0.000008493 0.000001040 -0.000023205 -0.000003928 0.000001333 0.000006609 0.000002210 -0.000009568 -0.000004216 0.000004438 0.000000304 -0.000009912 0.000003378 -0.000003079 -0.000003137 0.000000554 -0.000000318 -0.000001892 0.000000333 0.000003572 0.000001799 -0.000004939 0.000001205 0.000001833 -0.000002422 0.000002003 -0.000003915 -0.000000645 0.000001421 -0.000002002 0.000002339 -0.000001157 0.000003681 -0.000002827 0.000001315 -0.000000703 -0.000003406 0.000002050 0.000008121 0.000005380 -0.000001301 -0.000009674 0.000003290 -0.000000231 0.000002461 -0.000001974 -0.000000739 0.000003627 -0.000000623 -0.000003113 -0.000001222 0.000001911 0.000000814 0.000000804 0.000001243 -0.000001697 0.000000442 -0.000001560 -0.000001176 -0.000000774 -0.000000196 0.000000713 -0.000001375 0.000002741 -0.000000393 0.000000756 0.000001462 -0.000000508 -0.000000710 -0.000003306 0.000000943 -0.000000871 -0.000000896 0.000002249 539.7972999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,12,10,11,21,22,7,9,6,8,2,3,4,1,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32BrBrBrBrOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7s8;s6;s8;s2s7;s10;s10;s11;s11;s13;s14;s15;s16;s3s17s18;s4s19s20;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000237083 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H10Br4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 539.7972999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,12,10,11,21,22,7,9,6,8,2,3,4,1,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32BrBrBrBrOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7s8;s6;s8;s2s7;s10;s10;s11;s11;s13;s14;s15;s16;s3s17s18;s4s19s20;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29324.inp" -scrdir="/scratch/" chk=000237083-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 000237083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 79 79 79 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 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 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 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| 0.000089 0.000032 0.122187 0.030527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.213798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.3507349548 244 548 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539.7972999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,12,10,11,21,22,7,9,6,8,2,3,4,1,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32BrBrBrBrOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7s8;s6;s8;s2s7;s10;s10;s11;s11;s13;s14;s15;s16;s3s17s18;s4s19s20;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.262442 0.000000 10.273268 7.976168 0.000000 7.749475 10.941930 13.193585 0.000000 4.151167 4.961400 6.977618 6.959064 0.000000 4.134127 3.868499 6.246237 8.322316 1.409116 0.000000 2.969086 2.976580 7.308839 8.570976 2.286748 1.402518 0.000000 2.994226 4.969674 8.345067 6.254059 1.422289 2.303733 2.323025 0.000000 1.926581 3.869901 8.511978 7.365759 2.259972 2.279026 1.449362 1.395076 0.000000 5.545302 4.384785 4.786730 9.322008 2.436984 1.459657 2.642800 3.657556 3.730990 0.000000 3.704179 6.310974 9.350722 4.793391 2.437588 3.649231 3.779090 1.461105 2.665755 4.868228 0.000000 3.386998 2.076552 7.472295 9.947311 3.724371 2.584195 1.477145 3.747555 2.609554 3.336434 5.179239 0.000000 6.571049 5.808567 4.240232 9.171952 2.841033 2.496874 3.834994 4.232009 4.676248 1.424894 5.157129 4.666464 0.000000 6.176148 3.908686 4.242730 10.635594 3.723024 2.514838 3.236642 4.796327 4.565804 1.423957 6.099849 3.347649 2.450789 0.000000 3.542487 6.954352 10.727344 4.244455 3.767120 4.829827 4.634887 2.528123 3.273727 6.151041 1.423878 5.876088 6.524474 7.321996 0.000000 5.106980 7.260598 9.123700 4.241870 2.774376 4.172930 4.709319 2.491506 3.863515 5.087134 1.426316 6.177704 5.020338 6.402737 2.447270 0.000000 7.905475 6.643932 2.923227 10.343274 4.234704 3.793120 5.067787 5.634561 6.032561 2.464616 6.528119 5.679915 1.407900 2.832454 7.909571 6.271582 0.000000 7.579655 5.061614 2.922952 11.667622 4.873602 3.804999 4.629627 6.072417 5.947539 2.463000 7.299946 4.652069 2.828795 1.409720 8.583074 7.430365 2.459501 0.000000 4.842715 8.315130 11.741948 2.923996 4.897139 6.088898 6.014557 3.815279 4.676379 7.329551 2.464712 7.281819 7.536185 8.557757 1.409549 2.824608 8.877115 9.764125 0.000000 6.085557 8.573392 10.291029 2.925341 4.179241 5.579909 6.071890 3.791592 5.108173 6.458732 2.468206 7.527478 6.273682 7.782150 2.830301 1.407527 7.448492 8.763449 2.456014 0.000000 8.330189 6.317137 1.959391 11.524841 5.063973 4.286891 5.373687 6.408277 6.554077 2.827350 7.469761 5.657591 2.431249 2.433614 8.826732 7.362408 1.412017 1.410581 9.893170 8.606318 0.000000 5.963415 9.027932 11.535315 1.960290 5.049242 6.389383 6.611079 4.293815 5.424230 7.449241 2.833102 7.993877 7.418263 8.747040 2.434641 2.430848 8.665352 9.832963 1.409993 1.411177 9.785242 0.000000 4.413835 2.564176 6.715105 10.676796 4.121934 2.808902 2.164583 4.442388 3.482958 3.091573 5.893911 1.098124 4.362050 2.837137 6.706431 6.761147 5.178920 3.972418 8.097733 8.142313 5.002421 8.719392 0.000000 2.947303 2.547005 8.458172 10.083486 4.388732 3.442063 2.154861 4.104729 2.797530 4.332186 5.435679 1.098464 5.591943 4.411635 5.889892 6.591508 6.643527 5.680498 7.292793 7.871564 6.664637 8.162752 1.812835 0.000000 6.476324 6.416443 5.091367 8.265690 2.510328 2.708631 4.048712 3.855997 4.575153 2.181877 4.535391 5.109610 1.094067 3.442692 5.902210 4.231119 2.168332 3.922857 6.796077 5.402524 3.423430 6.574617 4.955773 5.929438 0.000000 5.772788 2.909421 5.082826 10.945858 4.081232 2.757654 3.012319 4.904544 4.396836 2.192757 6.286885 2.758441 3.449417 1.094819 7.391349 6.778462 3.925749 2.160720 8.691305 8.173849 3.418698 9.023269 2.317110 3.817996 4.357309 0.000000 2.734978 6.575860 11.106100 5.081250 4.168260 4.981327 4.475479 2.776388 3.033985 6.394692 2.190755 5.523671 6.953643 7.452890 1.092462 3.446040 8.360116 8.782359 2.157698 3.922579 9.168009 3.417114 6.427040 5.353787 6.443166 7.386227 0.000000 5.604182 7.117479 8.149702 5.090515 2.386397 3.756568 4.590443 2.697318 4.067693 4.406051 2.182162 6.060828 4.158204 5.729524 3.439391 1.093296 5.326576 6.632701 3.917884 2.165354 6.451314 3.420849 6.508280 6.633921 3.356918 6.229127 4.355087 0.000000 8.732066 7.719482 3.026228 10.440270 4.881851 4.671129 5.989847 6.282028 6.836054 3.455754 7.003902 6.686548 2.175791 3.925928 8.389316 6.560312 1.093484 3.449288 9.237244 7.607529 2.181199 8.883081 6.195319 7.615214 2.501272 5.019044 8.932940 5.566744 0.000000 8.204734 5.176508 3.027718 12.667057 5.839383 4.687089 5.325601 6.964313 6.702023 3.452916 8.239304 5.093811 3.922113 2.174820 9.485939 8.429465 3.449831 1.093429 10.700993 9.772328 2.180600 10.818118 4.346987 6.086055 5.016180 2.484732 9.621343 7.651802 4.352066 0.000000 5.170645 8.933911 12.779400 3.027926 5.880195 6.998634 6.774403 4.698970 5.371498 8.294280 3.453533 7.942401 8.562168 9.487664 2.173829 3.917998 9.918135 10.731786 1.093393 3.446722 10.912030 2.179486 8.807048 7.826779 7.837032 9.555062 2.480337 5.011274 10.294605 11.646327 0.000000 7.126722 9.355234 10.329559 3.030230 4.799770 6.201861 6.864446 4.664976 6.027946 6.894301 3.458042 8.338264 6.514596 8.219888 3.923783 2.174446 7.554542 9.073719 3.446801 1.093486 8.770026 2.180907 8.879948 8.764089 5.596789 8.708259 5.016040 2.495869 7.574469 10.097348 4.350367 0.000000 C17H10Br4O 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 0 539.7972999999998 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,12,10,11,21,22,7,9,6,8,2,3,4,1,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32BrBrBrBrOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s5;s1s7s8;s6;s8;s2s7;s10;s10;s11;s11;s13;s14;s15;s16;s3s17s18;s4s19s20;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1325022 0.0509533 0.0376229 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= 11026 NPrTT= 54388 LenC2= 9842 LenP2D= 31332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 6.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -781.321228905675 -781.379803596158 -0.058574690483 -781.547565970040 -0.167762373882 -781.541897483055 0.005668486985 -781.557425478378 -0.015527995323 -781.562152528436 -0.004727050058 -781.562208705885 -0.000056177449 -781.562214979444 -0.000006273558 -781.562216076036 -0.000001096592 -781.562216203724 -0.000000127688 -781.562216217136 -0.000000013412 -781.562216219088 -0.000000001952 -781.562216219520 -0.000000000432 -781.562216219473 0.000000000047 -781.562216219 14 7.422929596813e+02 -4.691347266310e+03 1.719141355455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083850. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 1.30D+03 2.55D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 2.02D+02 2.26D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.63D+00 1.69D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 2.08D-03 5.44D-03. 89 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 4.45D-07 6.95D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 5.94D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 1.30D-14 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.377 4.638 317.224 -8.868 2.017 114.065 801.702 10.583 619.501 -25.713 2.131 192.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3150.900S 2018-01-10T12:20:55.000+01:00 -18.85846 -9.99928 -9.99854 -9.98398 -9.98127 -9.97643 -9.97559 -9.95671 -9.95460 -9.95217 -9.93954 -9.93898 -9.93814 -9.93811 -9.93487 -9.93480 -9.93351 -9.93253 -1.04863 -0.82275 -0.81755 -0.81119 -0.78269 -0.76632 -0.76354 -0.73447 -0.73121 -0.70923 -0.70484 -0.70171 -0.66755 -0.64558 -0.59158 -0.58698 -0.57846 -0.56019 -0.54170 -0.53000 -0.50072 -0.48735 -0.44693 -0.44356 -0.44255 -0.43488 -0.43348 -0.43067 -0.41359 -0.40801 -0.40461 -0.39992 -0.39902 -0.38103 -0.37146 -0.36743 -0.35913 -0.35601 -0.34164 -0.33968 -0.33417 -0.33027 -0.32181 -0.30575 -0.29397 -0.27977 -0.26675 -0.26335 -0.26224 -0.25823 -0.25426 -0.25321 -0.24952 -0.24836 -0.23667 -0.20303 -0.11023 -0.08907 -0.06998 -0.06783 -0.06289 -0.05812 -0.05497 -0.05458 -0.01370 0.01165 0.01920 0.02953 0.03580 0.03886 0.04068 0.04579 0.04653 0.04949 0.05189 0.05459 0.05854 0.06241 0.06706 0.07891 0.09087 0.09302 0.09950 0.10503 0.11675 0.13007 0.14376 0.14610 0.14740 0.15728 0.16291 0.16763 0.17151 0.17442 0.18080 0.18962 0.19793 0.20299 0.20979 0.21474 0.22744 0.24186 0.25320 0.25696 0.26626 0.27419 0.27880 0.27975 0.28475 0.28852 0.30657 0.31089 0.31407 0.31492 0.31657 0.32662 0.32892 0.33259 0.33454 0.34002 0.34247 0.34787 0.35748 0.36699 0.36863 0.37083 0.37350 0.38053 0.38279 0.38717 0.39152 0.39302 0.40068 0.40302 0.40620 0.41120 0.41520 0.41728 0.41839 0.42559 0.43213 0.43844 0.44724 0.44973 0.45294 0.45862 0.46214 0.46659 0.48819 0.49001 0.50097 0.50680 0.51062 0.52273 0.52951 0.53921 0.55273 0.56277 0.56927 0.59472 0.60013 0.60857 0.63180 0.64340 0.64817 0.66687 0.67737 0.69791 0.72034 0.73632 0.74604 0.76874 0.79032 0.79467 0.84822 0.88039 0.90617 0.91049 0.93266 0.93822 0.94419 0.95470 0.96451 0.96969 0.99095 1.00246 1.01752 1.03771 1.04152 1.07220 1.10111 1.12671 1.15665 1.17773 1.18303 1.20550 1.22995 1.24784 1.27173 1.34058 1.34552 1.43769 1.45502 1.75742 6.73983 7.48421 7.57401 8.84119 22.23547 22.35758 22.43288 22.45837 22.53196 22.54101 22.54788 22.56461 22.57767 22.61186 22.66856 22.67319 22.68232 22.68757 22.75401 22.75634 22.77519 41.51026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br Br Br 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 0.047765 -0.034132 0.027455 0.021262 -0.298928 0.136128 0.451497 0.350603 -0.491379 0.332211 0.342991 -0.908232 -0.360058 -0.356095 -0.352908 -0.356652 -0.183848 -0.200670 -0.193915 -0.183675 -0.227293 -0.231338 0.305417 0.311463 0.262371 0.262804 0.238354 0.266722 0.255214 0.258758 0.254740 0.253367 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 Br Br O C C C C C C C C C C C C C C C C C 0.047765 -0.034132 0.027455 0.021262 -0.298928 0.136128 0.451497 0.350603 -0.491379 0.332211 0.342991 -0.291352 -0.097687 -0.093291 -0.114555 -0.089929 0.071367 0.058088 0.060825 0.069692 -0.227293 -0.231338 0.00000 -4.27448278e-02 -1.78989203e-01 -7.32664661e-01 4.90377240e+02 4.63781394e+00 3.17224082e+02 -8.86838081e+00 2.01730629e+00 1.14064894e+02 -3.8787 -1.9181 -0.0004 -0.0004 -0.0003 2.0165 19.5814 24.2997 28.2675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5739 24.2952 28.2631 32.4294 39.5314 52.0045 66.8136 77.4442 109.3736 130.9039 151.1663 153.7408 186.4267 218.1439 235.1010 250.2837 283.9505 297.2953 313.3883 324.7601 365.0689 389.2990 404.7792 408.9636 442.5813 489.1334 497.3975 511.1366 553.3547 591.0604 623.0906 625.1372 657.6870 663.7943 693.2838 711.3206 721.2156 730.9280 758.2718 829.8549 837.6202 840.6802 842.8127 883.2264 922.7311 964.3209 969.1551 977.2109 980.4814 991.0961 992.4559 1019.1422 1050.2408 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