Gaussian 09 GINC-KIMIK2020 CBGUSER 000218315 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 338.95119999999986 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28815.inp" -scrdir="/scratch/" chk=000218315.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 000218315 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 35 35 16 14 14 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 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 3 0 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 10 11 12 7 8 9 7 12 25 19 20 10 21 22 11 23 24 26 27 28 29 13 14 15 16 30 17 31 18 32 18 33 1.9108 1.7929 1.7924 1.219 1.4973 1.4951 1.4939 1.4854 1.4091 1.0199 1.1169 1.1204 1.5299 1.1119 1.1198 1.5311 1.1127 1.1146 1.1051 1.1059 1.1046 1.1065 1.498 1.4021 1.4009 1.3978 1.0934 1.3981 1.0915 1.397 1.0917 1.3972 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 12 5 5 5 6 6 19 5 5 5 10 10 21 5 5 5 11 11 23 2 2 2 8 8 26 3 3 3 9 9 28 4 4 6 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 12 25 25 6 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 26 27 26 27 27 9 28 29 28 29 29 6 13 13 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 112.9118 112.9084 113.0209 119.0961 114.9963 119.1019 108.4561 110.2448 113.4241 107.5636 108.8785 108.1079 107.1916 113.3852 110.3004 110.7121 109.8283 105.4297 107.295 113.3682 110.5366 110.5959 109.5243 105.5116 108.1233 107.819 108.0111 112.594 111.8872 108.2332 108.0597 107.861 108.0925 112.6378 111.8449 108.1783 121.031 123.844 115.0715 118.2708 121.2387 120.4644 119.9236 119.9404 120.1329 119.8946 120.33 119.7712 118.9851 120.0532 120.9605 119.0279 120.0832 120.8885 119.1788 119.127 121.6941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 12 25 25 25 7 7 25 25 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 6 6 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 10 10 10 10 10 10 10 10 10 11 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 18 18 18 18 6 19 20 6 19 20 10 21 22 10 21 22 11 23 24 11 23 24 5 19 20 5 19 20 4 13 4 13 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 86.8828 -155.5905 -34.2039 -143.3607 -25.8339 95.5527 -141.5305 95.9806 -21.9906 88.7703 -33.7185 -151.6898 90.2694 -32.135 -150.3618 -140.0297 97.566 -20.6609 -93.7277 147.0455 30.1236 57.1501 -62.0767 -178.9985 -9.7103 172.8509 -159.391 23.1702 179.4211 -61.5694 60.5982 -56.4425 62.567 -175.2654 59.5788 178.5882 -59.2441 179.8853 -61.0686 61.0279 -56.0038 63.0423 -174.8611 59.8692 178.9154 -58.9881 48.749 -129.4035 -133.8934 47.9542 -179.3533 0.0097 -1.1859 178.1771 179.0214 -0.2398 0.9092 -178.352 0.5949 -179.8077 -178.7668 0.8305 -0.0502 -179.8163 179.2151 -0.5509 -179.8578 0.2687 0.5486 -179.3249 179.5844 -0.5421 -0.6516 179.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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= 10585 NPrTT= 51446 LenC2= 9142 LenP2D= 28569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 8.06D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00170 0.00274 0.00375 0.00435 0.00559 0.00641 0.00766 0.01284 0.01716 0.01883 0.02062 0.02098 0.02104 0.02119 0.02124 0.02131 0.02138 0.02223 0.03993 0.04167 0.04866 0.05109 0.05371 0.05431 0.05519 0.05689 0.06016 0.06312 0.07112 0.09346 0.09668 0.10920 0.12794 0.12975 0.13257 0.14779 0.15068 0.15703 0.15986 0.16003 0.16020 0.16092 0.16291 0.16553 0.17966 0.19802 0.20510 0.21702 0.21989 0.22183 0.22530 0.22772 0.23234 0.23826 0.24265 0.24726 0.25003 0.25907 0.26466 0.26664 0.28928 0.29630 0.30581 0.31402 0.31609 0.31907 0.32179 0.32233 0.32284 0.32463 0.32778 0.33070 0.33179 0.33224 0.33290 0.33801 0.34273 0.34515 0.34630 0.34648 0.34845 0.37018 0.41885 0.41987 0.44312 0.44439 0.45660 0.46122 0.46691 0.47797 0.50100 0.90650 RFO step: Lambda=-1.39320763D-08. 1 2 3 0.00238689 0.00000290 0.00000000 0.00000173 0.00000013 0.00000013 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 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 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 3.70276 3.58719 3.58679 2.40831 2.74672 2.78063 2.76865 2.81581 2.62149 1.92917 2.09560 2.08422 2.91501 2.09183 2.09170 2.91830 2.09480 2.09268 2.07996 2.07717 2.07898 2.07879 2.84860 2.68005 2.68222 2.66314 2.06849 2.66755 2.07205 2.66733 2.06628 2.66621 2.06624 2.10801 2.07833 2.09544 2.13160 2.06162 2.08925 2.04465 1.91639 1.89210 1.84462 1.85537 1.90671 1.98218 1.89618 1.91848 1.90563 1.89040 1.86758 1.96986 1.90667 1.92617 1.89412 1.89676 1.86720 1.89669 1.83841 1.85185 1.96760 1.95384 1.94719 1.90966 1.84841 1.83808 1.96403 1.96616 1.92928 2.11694 2.11760 2.04858 2.04400 2.16368 2.07535 2.11220 2.06235 2.10861 2.10828 2.11952 2.05481 2.07454 2.10425 2.10440 2.07630 2.10377 2.10308 2.08361 2.08001 2.11954 1.87590 -2.30405 -0.22222 -1.32250 0.78073 2.86256 -1.51186 2.64715 0.60896 1.68710 -0.43708 -2.47526 1.68963 -0.41918 -2.46747 -1.50835 2.66602 0.61773 -1.56608 2.57650 0.55133 1.53458 -0.60602 -2.63119 0.04552 -3.10856 -3.05451 0.07459 -3.09155 -1.06042 1.15203 -0.97264 1.05849 -3.01225 1.05521 3.08634 -0.98440 -3.06647 -1.01677 1.17855 -0.95052 1.09918 -2.98868 1.07413 3.12383 -0.96403 0.25259 -2.86976 -2.87650 0.28433 -3.14121 -0.00697 -0.01784 3.11639 3.13693 0.03263 0.01490 -3.08940 0.00684 -3.13634 -3.12720 0.01281 -0.00110 -3.13438 3.10455 -0.02873 3.14147 0.00748 0.00146 -3.13253 3.13887 -0.01031 -0.01104 3.12297 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 0.00002 0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00007 0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00006 -0.00014 0.00013 0.00000 -0.00003 0.00006 -0.00001 0.00000 0.00003 -0.00005 0.00004 0.00015 -0.00003 -0.00003 -0.00014 0.00000 0.00006 -0.00002 -0.00003 -0.00007 0.00008 -0.00003 0.00002 -0.00001 0.00005 0.00001 -0.00008 0.00002 0.00001 0.00005 -0.00007 -0.00010 0.00010 0.00001 0.00002 0.00006 -0.00008 0.00010 -0.00017 0.00007 -0.00006 0.00005 0.00000 -0.00003 -0.00019 0.00021 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00075 0.00078 0.00074 0.00009 0.00012 0.00008 -0.00128 -0.00138 -0.00145 -0.00061 -0.00071 -0.00079 -0.00018 -0.00012 -0.00006 -0.00084 -0.00077 -0.00071 0.00099 0.00093 0.00097 0.00053 0.00047 0.00051 -0.00010 -0.00031 0.00037 0.00015 -0.00001 0.00000 -0.00003 0.00020 0.00021 0.00017 0.00011 0.00012 0.00008 0.00045 0.00046 0.00047 0.00042 0.00043 0.00044 0.00039 0.00040 0.00041 0.00210 0.00217 0.00232 0.00239 -0.00008 -0.00015 -0.00014 -0.00022 0.00001 0.00024 0.00008 0.00031 0.00007 0.00006 0.00015 0.00013 0.00005 0.00007 -0.00018 -0.00016 0.00004 0.00007 0.00005 0.00008 -0.00010 -0.00013 -0.00012 -0.00015 0.00000 0.00004 0.00008 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 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0.00029 -0.00005 -0.00006 -0.00003 -0.00004 0.00006 0.00013 0.00004 0.00011 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00001 0.00005 0.00001 0.00005 -0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00007 0.00007 0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00005 0.00000 0.00004 -0.00001 0.00006 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00003 -0.00016 0.00011 0.00003 -0.00009 0.00007 -0.00002 0.00004 0.00004 -0.00003 -0.00005 0.00016 0.00001 -0.00008 -0.00006 0.00002 0.00007 0.00011 -0.00007 -0.00016 0.00008 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00007 -0.00003 0.00004 -0.00010 -0.00012 0.00015 0.00005 0.00004 0.00004 -0.00008 0.00008 -0.00015 0.00007 -0.00005 0.00005 0.00000 -0.00003 -0.00020 0.00022 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00062 0.00066 0.00065 -0.00019 -0.00015 -0.00016 -0.00181 -0.00178 -0.00191 -0.00099 -0.00097 -0.00109 -0.00056 -0.00048 -0.00047 -0.00136 -0.00128 -0.00127 0.00114 0.00108 0.00108 0.00053 0.00047 0.00047 -0.00002 -0.00016 0.00060 0.00046 0.00029 0.00028 0.00033 0.00041 0.00039 0.00044 0.00036 0.00034 0.00039 0.00035 0.00031 0.00040 0.00042 0.00038 0.00047 0.00034 0.00030 0.00039 0.00248 0.00253 0.00263 0.00267 -0.00012 -0.00021 -0.00017 -0.00026 0.00007 0.00037 0.00012 0.00042 0.00005 0.00005 0.00014 0.00013 0.00005 0.00007 -0.00025 -0.00023 0.00005 0.00012 0.00006 0.00013 -0.00011 -0.00017 -0.00013 -0.00020 3.70277 3.58727 3.58686 2.40832 2.74671 2.78057 2.76863 2.81583 2.62154 1.92917 2.09564 2.08421 2.91506 2.09183 2.09169 2.91835 2.09482 2.09268 2.07997 2.07715 2.07898 2.07877 2.84851 2.68005 2.68221 2.66314 2.06849 2.66755 2.07206 2.66734 2.06628 2.66622 2.06625 2.10805 2.07829 2.09541 2.13143 2.06174 2.08927 2.04456 1.91646 1.89208 1.84466 1.85541 1.90668 1.98213 1.89634 1.91849 1.90554 1.89034 1.86760 1.96992 1.90678 1.92609 1.89396 1.89684 1.86717 1.89670 1.83839 1.85185 1.96760 1.95378 1.94726 1.90963 1.84845 1.83798 1.96391 1.96630 1.92932 2.11698 2.11763 2.04850 2.04408 2.16353 2.07542 2.11214 2.06241 2.10861 2.10825 2.11933 2.05502 2.07455 2.10426 2.10437 2.07629 2.10378 2.10308 2.08358 2.08002 2.11956 1.87652 -2.30339 -0.22158 -1.32269 0.78058 2.86240 -1.51367 2.64536 0.60706 1.68611 -0.43805 -2.47636 1.68907 -0.41966 -2.46793 -1.50971 2.66474 0.61647 -1.56493 2.57758 0.55242 1.53512 -0.60555 -2.63072 0.04550 -3.10873 -3.05391 0.07504 -3.09125 -1.06014 1.15236 -0.97223 1.05888 -3.01181 1.05557 3.08668 -0.98401 -3.06613 -1.01646 1.17895 -0.95011 1.09956 -2.98821 1.07447 3.12413 -0.96364 0.25507 -2.86723 -2.87388 0.28700 -3.14133 -0.00718 -0.01802 3.11613 3.13700 0.03300 0.01502 -3.08898 0.00690 -3.13629 -3.12705 0.01294 -0.00105 -3.13430 3.10429 -0.02895 3.14152 0.00760 0.00152 -3.13240 3.13877 -0.01048 -0.01117 3.12277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.009505 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.238528e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 10 11 12 7 8 9 7 12 25 19 20 10 21 22 11 23 24 26 27 28 29 13 14 15 16 30 17 31 18 32 18 33 1.9594 1.8983 1.898 1.2744 1.4535 1.4714 1.4651 1.4901 1.3872 1.0209 1.1089 1.1029 1.5426 1.1069 1.1069 1.5443 1.1085 1.1074 1.1007 1.0992 1.1001 1.1 1.5074 1.4182 1.4194 1.4093 1.0946 1.4116 1.0965 1.4115 1.0934 1.4109 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 7 7 12 5 5 5 6 6 19 5 5 5 10 10 21 5 5 5 11 11 23 2 2 2 8 8 26 3 3 3 9 9 28 4 4 6 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 12 25 25 6 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 26 27 26 27 27 9 28 29 28 29 29 6 13 13 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 120.7802 119.0797 120.0599 122.1314 118.1223 119.7049 117.1501 109.8009 108.4096 105.6888 106.305 109.2465 113.5705 108.6434 109.9208 109.1844 108.3118 107.0046 112.8644 109.2444 110.3612 108.525 108.6765 106.9828 108.6721 105.3333 106.1033 112.735 111.947 111.5658 109.4152 105.9059 105.314 112.5305 112.6525 110.5393 121.2918 121.3294 117.3748 117.1124 123.9698 118.9089 121.0201 118.1641 120.8144 120.7956 121.4397 117.7317 118.8623 120.5646 120.573 118.9633 120.5374 120.4976 119.3822 119.1755 121.4408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 12 25 25 25 7 7 25 25 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 6 6 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 10 10 10 10 10 10 10 10 10 11 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 18 18 18 6 19 20 6 19 20 10 21 22 10 21 22 11 23 24 11 23 24 5 19 20 5 19 20 4 13 4 13 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 107.4813 -132.0125 -12.7323 -75.7737 44.7325 164.0127 -86.6233 151.6703 34.891 96.6635 -25.0429 -141.8222 96.8088 -24.0172 -141.3754 -86.4222 152.7518 35.3936 -89.7297 147.6225 31.589 87.9252 -34.7226 -150.7561 2.6083 -178.1076 -175.0105 4.2737 -177.1326 -60.7576 66.0065 -55.7281 60.647 -172.589 60.4592 176.8343 -56.4017 -175.696 -58.2569 67.5262 -54.4609 62.9781 -171.2388 61.5431 178.9821 -55.2348 14.4723 -164.4253 -164.8116 16.2909 -179.9778 -0.3996 -1.0223 178.556 179.7329 1.8694 0.8539 -177.0096 0.392 -179.6989 -179.1751 0.7341 -0.0633 -179.5865 177.8774 -1.6458 179.9928 0.4285 0.0837 -179.4806 179.8441 -0.5907 -0.6325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.95119999999986 AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.416348 0.000000 11.905790 6.945497 0.000000 6.917859 4.880617 7.434033 0.000000 8.863041 4.026119 4.025546 3.518057 0.000000 6.921515 5.374123 5.754540 2.289643 2.420016 0.000000 8.388319 5.099206 4.778806 2.778390 1.497337 1.485353 0.000000 8.994804 2.694756 5.093453 3.294977 1.495134 3.189265 2.494107 0.000000 10.214120 4.771845 2.694159 4.907468 1.493889 3.672593 2.493021 2.492805 0.000000 8.869133 1.792905 5.377751 4.248301 2.434812 4.018823 3.687435 1.529932 3.216997 0.000000 10.169720 5.720080 1.792415 5.794242 2.436367 4.049435 3.235567 3.678837 1.531082 4.002388 0.000000 6.182556 5.163016 7.013685 1.219002 3.279420 1.409097 2.495473 3.455101 4.703616 4.206912 5.287970 0.000000 4.685024 5.902540 8.022077 2.400820 4.484421 2.453254 3.830408 4.655340 5.909358 5.051039 6.248404 1.497994 0.000000 4.170596 5.602899 8.872161 2.995412 5.202132 3.598968 4.843586 5.025126 6.676456 5.115154 7.082276 2.489889 1.402117 0.000000 4.170772 7.195920 8.403745 3.525465 5.293763 2.996224 4.459122 5.759417 6.589860 6.178961 6.681766 2.526453 1.400862 2.433111 0.000000 2.864558 6.690828 9.957594 4.346252 6.468903 4.776262 6.118584 6.345325 7.913919 6.272804 8.167945 3.780819 2.423868 1.397801 2.809760 0.000000 2.863960 8.077311 9.544579 4.727151 6.544997 4.339971 5.819138 6.944495 7.843081 7.171553 7.825303 3.804846 2.422662 2.808617 1.398074 2.440221 0.000000 1.910810 7.838414 10.245161 5.037326 7.032038 5.053459 6.508983 7.174300 8.412245 7.191849 8.481153 4.271793 2.774241 2.407902 2.408813 1.397006 1.397175 0.000000 8.930490 6.073353 4.304054 3.728499 2.155660 2.110683 1.116899 3.421058 2.544358 4.556672 2.957774 3.337405 4.538821 5.692802 4.882088 6.886529 6.232282 7.095830 0.000000 8.757422 5.179954 5.518785 2.397312 2.197950 2.130346 1.120358 2.643145 3.097720 4.069240 4.133700 2.607356 4.084449 5.031258 4.825979 6.370314 6.209085 6.849743 1.811217 0.000000 10.029216 2.860186 5.167862 3.939832 2.188910 4.072933 3.095851 1.111871 2.636551 2.186367 4.054006 4.326997 5.621883 5.983029 6.736301 7.328963 7.958758 8.195789 3.885045 2.965853 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AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.827844 0.000000 9.956610 6.926324 0.000000 6.989481 4.602939 6.751945 0.000000 9.325460 4.171106 4.168800 3.502046 0.000000 7.081198 5.656058 5.132326 2.320578 2.511885 0.000000 8.560347 5.046583 5.013533 2.847424 1.453502 1.490063 0.000000 10.038565 2.803174 5.050495 3.638638 1.471448 3.562969 2.542995 0.000000 9.717799 5.052203 2.817114 4.720082 1.465106 3.264974 2.515794 2.543900 0.000000 9.388634 1.898260 5.442339 3.235355 2.521886 3.849332 3.372124 1.542555 3.462313 0.000000 9.014839 5.286489 1.898048 4.924266 2.507914 3.571622 3.427636 3.357510 1.544297 3.641605 0.000000 6.286311 5.448249 6.083104 1.274424 3.375971 1.387233 2.518630 3.993690 4.326827 3.795679 4.399132 0.000000 4.780970 6.624122 6.652709 2.427804 4.709065 2.473816 3.874767 5.396198 5.421747 5.008199 5.172293 1.507417 0.000000 4.239622 6.751129 7.619563 2.837167 5.687027 3.729055 5.004802 6.099179 6.478499 5.386291 6.092551 2.496449 1.418223 0.000000 4.240122 7.844635 6.658084 3.717478 5.360935 2.958613 4.437833 6.312524 5.802352 6.114895 5.486409 2.584166 1.419367 2.443805 0.000000 2.923269 8.026510 8.460507 4.242052 6.982612 4.920673 6.289210 7.457102 7.646961 6.697749 7.107077 3.810133 2.461173 1.409271 2.830920 0.000000 2.919812 8.974540 7.602674 4.879934 6.719934 4.362749 5.846281 7.636093 7.081589 7.303034 6.593954 3.869280 2.461468 2.827880 1.411607 2.461808 0.000000 1.959418 9.035986 8.435611 5.070675 7.409175 5.155447 6.624044 8.117063 7.891471 7.535181 7.309354 4.327151 2.821559 2.428727 2.431494 1.411488 1.410898 0.000000 9.009139 6.003143 5.073714 3.815982 2.105815 2.084153 1.108943 3.334662 2.699605 4.381296 3.802167 3.320820 4.508158 5.768002 4.780630 6.968506 6.171315 7.121073 0.000000 8.829184 4.769095 6.034029 2.496687 2.083664 2.087945 1.102924 2.576737 3.410349 3.346072 4.365825 2.611717 4.073946 5.038068 4.840480 6.386522 6.231800 6.875890 1.803477 0.000000 10.981239 2.920613 4.890952 4.734906 2.105203 4.499261 3.400850 1.106947 2.616787 2.174172 3.463650 5.043058 6.407308 7.116057 7.258360 8.447992 8.571595 9.081697 3.992987 3.539989 0.000000 10.401505 2.952136 6.051651 3.620516 2.121372 3.851736 2.689070 1.106881 3.381523 2.162768 4.376568 4.182933 5.666946 6.340164 6.643635 7.740067 7.994206 8.454882 3.408511 2.280265 1.779653 0.000000 9.721773 6.072221 2.917161 5.138480 2.108542 3.276643 2.591555 3.417504 1.108519 4.439753 2.168285 4.547842 5.546820 6.755721 5.686223 7.860568 6.958313 7.929976 2.322241 3.590383 3.551651 4.065278 0.000000 10.788198 5.018167 2.985883 5.559696 2.121765 4.306082 3.360001 2.690551 1.107397 3.745273 2.169434 5.318666 6.475034 7.475382 6.904996 8.669468 8.181860 8.964818 3.472025 4.089731 2.293460 3.501577 1.781081 0.000000 6.791110 6.494496 4.775033 3.228703 3.056103 1.020871 2.167137 4.303288 3.383689 4.630245 3.500906 2.090486 2.626673 4.001583 2.601194 4.992139 3.951906 4.952622 2.351246 2.965961 5.124050 4.705656 3.148694 4.478394 0.000000 9.208402 2.433074 4.778133 3.786332 2.836659 4.103588 3.841442 2.214332 3.346446 1.100666 3.078747 4.100610 5.107092 5.456653 6.111885 6.658735 7.211960 7.430879 4.802395 4.082907 2.553388 3.102814 4.388832 3.625180 4.705610 0.000000 8.567015 2.443176 6.013718 2.262633 2.863694 3.416924 3.238694 2.203435 4.002212 1.099192 4.133527 3.020351 4.191623 4.448489 5.420118 5.787984 6.571456 6.707283 4.335071 3.042957 3.100893 2.500650 4.840626 4.506053 4.289562 1.819091 0.000000 7.935804 5.671087 2.440791 4.436578 2.799720 2.973223 3.291269 3.799873 2.212956 3.879929 1.100150 3.710978 4.257760 5.204686 4.466598 6.134627 5.520403 6.252611 3.712368 4.259761 4.177888 4.735807 2.557380 3.106368 2.745966 3.346624 4.086973 0.000000 9.299459 4.613010 2.432195 5.037738 2.871044 4.165599 3.994845 3.235884 2.214388 3.171193 1.100047 4.732650 5.517472 6.225998 6.026617 7.251152 7.082569 7.616768 4.565417 4.769076 3.217750 4.334457 3.102860 2.512172 4.272089 2.372168 3.807963 1.808215 0.000000 5.106038 6.017212 7.895440 2.471213 5.608333 4.004725 5.056064 5.753831 6.548916 4.874481 6.231429 2.648804 2.162163 1.094599 3.426664 2.182796 3.922169 3.430052 5.950394 4.919546 6.772223 5.920438 6.972269 7.460372 4.504725 5.037839 3.861378 5.475464 6.209728 0.000000 5.072178 8.089183 6.220441 4.091402 5.074770 2.699480 4.076052 6.213398 5.374550 6.275416 5.200870 2.851206 2.200097 3.449917 1.096483 3.926450 2.152996 3.412713 4.179626 4.614898 7.100439 6.546010 5.067265 6.478098 2.054690 6.291173 5.706241 4.225629 5.912860 4.346808 0.000000 3.027495 8.361646 9.298277 4.891917 7.799633 5.873856 7.180160 8.127380 8.509273 7.218324 7.921051 4.675485 3.452744 2.179173 3.924337 1.093429 3.451244 2.181262 7.925515 7.198742 9.107983 8.387884 8.803761 9.493954 6.020457 7.169288 6.280350 6.985810 7.950985 2.526037 5.019724 0.000000 3.020480 9.922920 7.886563 5.849688 7.383118 5.035750 6.485986 8.418597 7.599082 8.193556 7.098636 4.761158 3.453497 3.921212 2.180974 3.450758 1.093409 2.179911 6.656346 6.955033 9.312983 8.800661 7.343120 8.699393 4.451473 8.064120 7.522950 6.017658 7.683265 5.015453 2.477716 4.352033 0.000000 0.3440406 0.0887407 0.0779860 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= 213 214 214 214 214 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 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= 10585 NPrTT= 51446 LenC2= 9186 LenP2D= 28699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 8.29D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1583.18858089853 -1583.15640703338 0.032173865154 -1583.33933723372 -0.182930200337 -1583.37430931343 -0.034972079711 -1583.45707026504 -0.082760951608 -1583.45851592903 -0.001445663992 -1583.45893025991 -0.000414330879 -1583.45896223749 -0.000031977584 -1583.45896466391 -0.000002426420 -1583.45896513923 -0.000000475318 -1583.45896518634 -0.000000047106 -1583.45896519029 -0.000000003955 -1583.45896519097 -0.000000000681 -1583.45896519105 -0.000000000074 -1583.45896519110 -0.000000000055 -1583.45896519 15 1.569399911629e+03 -6.622277409385e+03 2.021204069487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.56593028e-02 7.36419831e-01 9.27028074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 17 17 8 7 7 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 1 -0.016763803 -0.004463057 0.007601049 -0.002087723 -0.030008353 -0.022979773 0.034664343 0.009054953 0.014517013 0.007898590 -0.011805083 -0.070609020 0.010420753 0.012822751 -0.016861160 0.003775307 0.000136466 -0.011626104 -0.004973895 0.001423123 0.009388463 -0.011310999 0.002335043 0.001895050 -0.005793467 -0.005810823 0.001076955 0.001164640 0.016519217 0.019996573 -0.024270729 -0.007268020 -0.004177465 -0.003983967 0.018162614 0.064092277 0.012676393 0.000318171 -0.004364786 0.001187061 -0.005853155 -0.006381915 0.003890729 0.006260232 0.004438049 -0.002053403 -0.010747596 -0.004864182 -0.003813369 0.008769048 0.006323144 0.000260287 0.000698303 0.000562462 0.000304322 -0.007748079 -0.002686887 -0.002574665 -0.003435972 0.008510111 0.001884037 0.000220087 0.002313432 0.007131260 -0.000745919 0.008074915 -0.001402756 0.000625147 0.000888544 -0.005702930 0.002727374 0.002598802 -0.002360940 0.000643265 0.002831652 -0.000665499 0.001466756 -0.001642139 0.002033015 0.002951587 -0.003008504 0.000744042 -0.000625012 -0.002459359 0.000727868 0.001984822 -0.004475162 0.000751761 -0.000155043 -0.000700906 0.001125048 0.001990107 0.000336420 -0.001225327 -0.000991498 0.000512747 -0.001655984 0.000548544 0.000879702 0.070609020 0.012836492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1583.48122768457 -1583.48126160415 -0.000033919578 -1583.48126158863 0.000000015520 -1583.48126170082 -0.000000112183 -1583.48126176705 -0.000000066232 -1583.48126177351 -0.000000006464 -1583.48126177357 -0.000000000063 -1583.48126177362 -0.000000000047 -1583.48126177367 -0.000000000045 -1583.48126177 9 1.568757401789e+03 -6.617352821986e+03 2.019134621255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692530 -100.678799 -18.752634 -14.046328 -14.021623 -10.023748 -9.986097 -9.985229 -9.963782 -9.955299 -9.947656 -9.947204 -9.946656 -9.944852 -9.943721 -9.940187 -9.935869 -9.171128 -9.157423 -6.996698 -6.983405 -6.983182 -6.982936 -6.969775 -6.969461 -0.965822 -0.884667 -0.844983 -0.821199 -0.775364 -0.769421 -0.759918 -0.712087 -0.707208 -0.689616 -0.677274 -0.622739 -0.588826 -0.582097 -0.573450 -0.552240 -0.544674 -0.517635 -0.479366 -0.462484 -0.455730 -0.446594 -0.435443 -0.421848 -0.416200 -0.411095 -0.408501 -0.394330 -0.390274 -0.380211 -0.371704 -0.366353 -0.361256 -0.357258 -0.345326 -0.341207 -0.335204 -0.331858 -0.324516 -0.292338 -0.269061 -0.263247 -0.261290 -0.258978 -0.251337 -0.246820 -0.242704 -0.238298 -0.225625 -0.194694 -0.097001 -0.070753 -0.060718 -0.037773 -0.018075 -0.014389 0.022919 0.035993 0.045068 0.049933 0.058385 0.068510 0.074538 0.086021 0.091057 0.091879 0.101638 0.110148 0.116775 0.124745 0.135228 0.144782 0.148931 0.151608 0.156428 0.163376 0.168559 0.171720 0.180603 0.185916 0.191742 0.198231 0.209064 0.224727 0.232875 0.238134 0.244486 0.258218 0.258798 0.270803 0.278398 0.286866 0.290417 0.304148 0.306204 0.316110 0.323230 0.330438 0.332963 0.339798 0.340792 0.343452 0.353436 0.368800 0.374716 0.375498 0.378854 0.383439 0.393211 0.394751 0.402578 0.405306 0.408389 0.418983 0.425610 0.439222 0.448183 0.458806 0.465771 0.477986 0.485442 0.511725 0.531061 0.548950 0.582850 0.589354 0.592845 0.612404 0.631897 0.642217 0.647096 0.686507 0.697501 0.705957 0.710907 0.718075 0.727271 0.733791 0.750853 0.767052 0.773333 0.791914 0.828169 0.838061 0.848768 0.863693 0.881267 0.892806 0.912038 0.934908 0.942323 0.944232 0.962776 0.968564 0.982274 1.001723 1.022582 1.025659 1.049590 1.054759 1.081683 1.086275 1.112643 1.130078 1.143869 1.173459 1.209763 1.222766 1.278549 1.310369 1.316342 1.399800 1.419399 1.429543 1.543529 1.725321 5.900314 5.901446 5.914451 5.915715 5.918523 5.934268 7.451395 8.640666 8.690068 22.247867 22.436893 22.462340 22.500473 22.521479 22.537513 22.554161 22.594629 22.627832 22.636044 22.668819 22.747490 31.478879 31.489497 41.562032 217.511250 217.568181 137.017162 137.017165 29.117407 22.044883 22.049164 15.957022 15.960103 15.957467 15.957734 15.958803 15.953723 15.954909 15.959034 15.957026 15.954796 15.954728 15.954320 21.398421 21.398396 20.480085 20.497373 20.497671 20.480117 20.497234 20.497675 2.427538 1.901889 2.001662 1.392998 2.300086 1.010257 2.385348 1.610401 1.505679 2.096288 1.821522 1.970591 1.625258 1.548653 1.706340 1.555694 1.377839 1.186982 1.236045 1.226609 1.204262 1.358574 1.354540 1.184205 1.366061 1.209183 1.192502 1.499211 1.262765 1.428338 1.882027 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0.08463 -0.43690 0.15130 0.89027 1.27986 -0.03761 -0.04426 -0.18005 -0.58697 0.36747 0.17556 -0.14024 0.06732 -0.42981 1.30047 0.37431 0.15931 0.82535 1.15534 1.12180 -1.58301 0.92337 0.36036 -1.92316 0.21761 0.63957 0.04183 0.37183 -0.83571 -0.56924 -0.32532 -0.62036 -0.97602 0.25607 -0.11357 -0.34785 0.03791 -0.15968 0.07582 0.37287 0.14252 0.27721 -0.89707 0.23407 1.10163 0.23976 0.88288 0.82732 -0.82107 1.36177 -0.28039 -0.63950 -0.83708 0.29982 0.13884 -0.43901 -1.49741 -0.38293 1.04097 1.18694 -1.78960 -1.05666 1.17310 -2.15981 0.38129 1.19216 2.00287 -0.19690 -0.02276 -0.00218 -0.00020 -0.00361 0.00450 0.00362 -0.00535 -0.71735 -0.00873 -0.00228 -0.05046 -0.00155 0.06895 -0.00971 -0.01680 -0.12309 -0.09402 -0.00191 -0.00072 0.03174 -0.02997 0.09769 -0.01005 -0.00013 0.01370 -0.00361 -0.00105 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 1.21492 0.78552 1.03170 1.37277 1.25339 0.26118 0.53945 0.45607 0.01045 0.02530 0.01724 0.74382 1.22405 0.97389 1.01245 1.07947 0.92883 1.79938 1.79086 1.79724 0.22811 0.22876 0.22827 0.87459 0.76613 0.84764 0.91750 0.76462 0.87108 0.74383 1.22404 0.97394 1.01244 1.08017 0.92952 1.79828 1.79986 1.78926 0.22815 0.22806 0.22886 0.86113 0.88093 0.74616 0.89055 0.92506 0.72915 1.13250 0.85919 0.96871 0.87323 1.27546 1.06462 1.03949 0.44873 0.33384 0.30292 1.15910 0.83136 0.80683 0.65188 1.05562 1.02437 1.00949 0.19232 0.17908 0.17071 1.15920 0.83106 0.82559 0.71752 0.99124 1.06471 1.04497 0.16758 0.28768 0.28459 1.17435 0.81429 0.73778 0.64872 0.76902 0.92212 0.91804 0.05401 0.18365 0.18496 1.17436 0.81425 0.73690 0.60093 0.91681 0.80012 0.91002 0.16022 0.02990 0.16938 1.17434 0.81426 0.73604 0.60843 0.91234 0.92207 0.79702 0.16872 0.15845 0.02439 1.17452 0.81399 0.73865 0.78445 0.93639 0.75229 0.88305 0.21801 0.07945 0.20758 1.17455 0.81403 0.74260 0.75475 0.90214 0.92128 0.74072 0.21790 0.21850 0.07915 1.17453 0.81400 0.79089 0.23800 0.87639 0.79804 0.81575 0.07152 0.10578 0.10829 1.17435 0.81392 0.75347 0.46824 0.87673 0.89965 0.83026 0.00116 -0.18086 0.08316 1.17441 0.81400 0.75707 0.56628 0.87301 0.90952 0.82092 0.07391 0.16561 0.18616 1.17439 0.81403 0.75215 0.55317 0.88657 0.90613 0.81760 0.13889 0.12950 0.15863 1.17439 0.81408 0.75607 0.52698 0.89694 0.90275 0.81573 0.07243 0.12627 0.09541 1.17439 0.81408 0.75540 0.52197 0.87695 0.90065 0.83761 0.00670 0.11434 0.19203 1.17456 0.81400 0.75300 0.65361 0.77565 0.92340 0.81619 0.04710 0.08367 0.16421 0.51462 0.25093 0.50927 0.23691 0.51216 0.26495 0.51223 0.25239 0.51261 0.26915 0.51231 0.24917 0.49866 0.20015 0.51334 0.24129 0.50467 0.16199 0.51132 0.22990 0.51221 0.21914 0.50762 0.20852 0.51669 0.26876 0.51132 0.23006 0.51178 0.23250 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 Cl Cl O N N 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 H 0.032016 -0.076702 -0.069385 -0.298699 -0.080764 -0.374143 -0.406950 -0.312886 -0.316074 -0.588381 -0.565631 0.206825 0.279907 -0.340886 -0.331055 -0.181044 -0.194123 -0.205396 0.234453 0.253822 0.222884 0.235377 0.218232 0.238517 0.301194 0.245366 0.333345 0.258781 0.268655 0.283864 0.214550 0.258613 0.255721 0.00000 -2.49724059e-01 1.62214528e+00 2.76154049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6347 4.1231 0.7019 4.2303 -140.7931 -131.4574 -146.7782 8.4747 -4.9403 -7.1427 -1.1169 8.2189 -7.1020 8.4747 -4.9403 -7.1427 -38.4871 140.6231 -161.5608 -56.7720 37.2056 -77.3446 -46.0125 47.5447 -16.5187 -38.9015 -9676.8094 -1820.5559 -2623.6747 486.5297 596.0492 504.4030 -530.5615 599.9671 -519.2141 -1918.0047 -2166.2784 -742.4169 -227.5736 288.5752 117.1131 0 -1583.4812618 3.422E-9 9.153E-6 -0.8303695,6.1105175,-5.280148,6.30072,-3.6730271,-5.3104544 C01 [X(C12H15Br1Cl2N2O1)] -0.2497241 1.6221453 0.276154 @ 0.000000344 0.000014791 0.000001006 -0.000004942 -0.000017697 0.000004427 0.000009904 0.000001927 0.000007359 -0.000005038 -0.000005764 -0.000006118 -0.000007895 -0.000017391 -0.000009407 -0.000004752 0.000012244 0.000025616 0.000012737 -0.000006342 -0.000013853 0.000010298 0.000027918 0.000007814 -0.000006200 -0.000007473 -0.000019945 -0.000010273 -0.000015507 0.000005058 -0.000013250 -0.000013591 0.000005129 -0.000012480 -0.000004414 0.000005469 0.000009404 0.000008658 -0.000010095 0.000000913 -0.000003846 0.000005049 -0.000003515 0.000009781 0.000007856 0.000001410 0.000009956 0.000001229 0.000004568 0.000009978 -0.000006700 -0.000004100 0.000008540 0.000003192 0.000007181 0.000002220 -0.000012035 0.000001690 -0.000006303 0.000001290 -0.000003382 -0.000018174 -0.000001420 -0.000006324 -0.000015358 0.000003252 0.000004998 -0.000004463 0.000004789 0.000005238 -0.000003460 -0.000007493 0.000006070 -0.000000135 -0.000006912 -0.000003828 -0.000002108 0.000009490 0.000003986 -0.000008447 0.000001453 -0.000000639 0.000006944 -0.000012627 0.000004465 0.000004320 0.000018337 -0.000002515 0.000005204 0.000001940 0.000006884 0.000005645 -0.000013760 -0.000004546 0.000010497 0.000005210 0.000003590 0.000011847 -0.000004599 338.95119999999986 AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000218315 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15BrCl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.95119999999986 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19729.inp" -scrdir="/scratch/" chk=000218315-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 000218315 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 35 35 16 14 14 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 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 3 0 2 2 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 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| 0.000192 0.000054 0.088844 0.029969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.123882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.9795345095 227 511 227 75 75 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 0 338.95119999999986 AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.827844 0.000000 9.956610 6.926324 0.000000 6.989480 4.602940 6.751945 0.000000 9.325459 4.171106 4.168800 3.502046 0.000000 7.081198 5.656058 5.132327 2.320578 2.511885 0.000000 8.560346 5.046583 5.013534 2.847424 1.453501 1.490063 0.000000 10.038565 2.803174 5.050495 3.638638 1.471449 3.562970 2.542996 0.000000 9.717799 5.052203 2.817115 4.720082 1.465106 3.264974 2.515794 2.543899 0.000000 9.388634 1.898260 5.442339 3.235356 2.521886 3.849332 3.372124 1.542555 3.462313 0.000000 9.014839 5.286489 1.898048 4.924266 2.507914 3.571623 3.427637 3.357509 1.544297 3.641605 0.000000 6.286311 5.448250 6.083104 1.274424 3.375971 1.387234 2.518630 3.993691 4.326827 3.795680 4.399133 0.000000 4.780970 6.624121 6.652708 2.427803 4.709064 2.473816 3.874767 5.396198 5.421747 5.008199 5.172293 1.507416 0.000000 4.239622 6.751129 7.619563 2.837167 5.687026 3.729055 5.004802 6.099179 6.478498 5.386291 6.092551 2.496448 1.418223 0.000000 4.240122 7.844635 6.658085 3.717477 5.360934 2.958613 4.437832 6.312524 5.802352 6.114895 5.486410 2.584165 1.419367 2.443805 0.000000 2.923270 8.026509 8.460507 4.242052 6.982611 4.920673 6.289210 7.457103 7.646961 6.697749 7.107077 3.810132 2.461173 1.409271 2.830920 0.000000 2.919812 8.974540 7.602674 4.879934 6.719933 4.362749 5.846281 7.636093 7.081589 7.303034 6.593954 3.869280 2.461468 2.827881 1.411607 2.461808 0.000000 1.959417 9.035987 8.435611 5.070675 7.409175 5.155447 6.624044 8.117064 7.891471 7.535181 7.309354 4.327151 2.821559 2.428727 2.431494 1.411489 1.410898 0.000000 9.009139 6.003143 5.073714 3.815981 2.105815 2.084153 1.108943 3.334662 2.699605 4.381296 3.802167 3.320820 4.508157 5.768001 4.780630 6.968506 6.171315 7.121073 0.000000 8.829183 4.769094 6.034030 2.496686 2.083663 2.087945 1.102924 2.576737 3.410349 3.346072 4.365825 2.611718 4.073946 5.038067 4.840480 6.386522 6.231800 6.875890 1.803477 0.000000 10.981238 2.920613 4.890952 4.734906 2.105203 4.499261 3.400850 1.106947 2.616787 2.174172 3.463649 5.043058 6.407307 7.116057 7.258360 8.447992 8.571595 9.081697 3.992986 3.539989 0.000000 10.401504 2.952136 6.051651 3.620516 2.121373 3.851736 2.689070 1.106881 3.381523 2.162767 4.376568 4.182933 5.666945 6.340163 6.643635 7.740067 7.994206 8.454882 3.408510 2.280264 1.779654 0.000000 9.721773 6.072220 2.917162 5.138480 2.108542 3.276643 2.591555 3.417504 1.108519 4.439752 2.168285 4.547842 5.546819 6.755721 5.686224 7.860568 6.958313 7.929976 2.322240 3.590382 3.551650 4.065277 0.000000 10.788197 5.018167 2.985883 5.559695 2.121765 4.306082 3.360001 2.690550 1.107397 3.745273 2.169434 5.318666 6.475034 7.475381 6.904996 8.669468 8.181859 8.964817 3.472024 4.089730 2.293460 3.501577 1.781081 0.000000 6.791109 6.494496 4.775033 3.228703 3.056102 1.020871 2.167137 4.303288 3.383688 4.630245 3.500906 2.090485 2.626672 4.001583 2.601194 4.992139 3.951906 4.952622 2.351247 2.965961 5.124049 4.705656 3.148694 4.478393 0.000000 9.208401 2.433074 4.778134 3.786332 2.836660 4.103588 3.841443 2.214332 3.346446 1.100666 3.078747 4.100610 5.107092 5.456652 6.111885 6.658735 7.211960 7.430879 4.802394 4.082906 2.553388 3.102813 4.388833 3.625180 4.705609 0.000000 8.567015 2.443175 6.013718 2.262633 2.863694 3.416925 3.238694 2.203435 4.002212 1.099192 4.133526 3.020351 4.191623 4.448489 5.420118 5.787984 6.571457 6.707284 4.335070 3.042957 3.100892 2.500650 4.840626 4.506053 4.289562 1.819090 0.000000 7.935804 5.671088 2.440791 4.436578 2.799720 2.973224 3.291270 3.799873 2.212957 3.879930 1.100150 3.710978 4.257760 5.204686 4.466598 6.134627 5.520403 6.252610 3.712368 4.259761 4.177888 4.735808 2.557380 3.106369 2.745965 3.346624 4.086973 0.000000 9.299458 4.613009 2.432196 5.037737 2.871044 4.165600 3.994845 3.235883 2.214388 3.171193 1.100047 4.732649 5.517471 6.225998 6.026617 7.251151 7.082569 7.616768 4.565417 4.769076 3.217750 4.334457 3.102860 2.512173 4.272089 2.372168 3.807962 1.808216 0.000000 5.106038 6.017212 7.895440 2.471213 5.608332 4.004725 5.056063 5.753831 6.548916 4.874481 6.231429 2.648803 2.162163 1.094598 3.426664 2.182795 3.922169 3.430053 5.950394 4.919546 6.772222 5.920438 6.972269 7.460372 4.504725 5.037838 3.861379 5.475464 6.209728 0.000000 5.072177 8.089183 6.220442 4.091402 5.074769 2.699480 4.076051 6.213398 5.374550 6.275416 5.200871 2.851205 2.200097 3.449916 1.096483 3.926450 2.152996 3.412713 4.179626 4.614897 7.100439 6.546010 5.067266 6.478098 2.054690 6.291173 5.706241 4.225629 5.912860 4.346807 0.000000 3.027496 8.361646 9.298278 4.891917 7.799633 5.873857 7.180160 8.127380 8.509273 7.218325 7.921052 4.675484 3.452745 2.179173 3.924338 1.093429 3.451245 2.181263 7.925515 7.198742 9.107984 8.387884 8.803762 9.493954 6.020457 7.169289 6.280350 6.985811 7.950985 2.526037 5.019724 0.000000 3.020479 9.922919 7.886563 5.849688 7.383117 5.035750 6.485986 8.418597 7.599082 8.193555 7.098636 4.761157 3.453496 3.921212 2.180973 3.450758 1.093408 2.179910 6.656346 6.955033 9.312982 8.800660 7.343120 8.699392 4.451473 8.064119 7.522950 6.017658 7.683264 5.015452 2.477715 4.352033 0.000000 C12H15BrCl2N2O 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 0 338.95119999999986 AuxInfo=1/0/N:14,15,16,17,10,11,8,9,7,13,18,12,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,18.1/rA:33BrClClO1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s2s8;s3s9;s4s6;s12;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3440406 0.0887407 0.0779860 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= 10585 NPrTT= 51446 LenC2= 9186 LenP2D= 28699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 8.29D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 211 211 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1583.20734513901 -1582.49670827528 0.710636863734 -1583.08418005561 -0.587471780332 -1583.40513868786 -0.320958632253 -1583.44520800264 -0.040069314781 -1583.47696880426 -0.031760801615 -1583.48055580901 -0.003587004753 -1583.48116981973 -0.000614010722 -1583.48126325666 -0.000093436932 -1583.48127140437 -0.000008147706 -1583.48127493245 -0.000003528079 -1583.48127529721 -0.000000364761 -1583.48127535208 -0.000000054868 -1583.48127535513 -0.000000003057 -1583.48127535548 -0.000000000348 -1583.48127535552 -0.000000000043 -1583.48127535555 -0.000000000027 -1583.48127536 17 1.568757352642e+03 -6.617352701698e+03 2.019134539191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950742. IVT= 176299 IEndB= 176299 NGot= 939524096 MDV= 604499417 LenX= 604499417 LenY= 604447447 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= 25878 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= 939523535 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784497. 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= 25878 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. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.05D+02 1.35D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.12D+02 1.90D+00. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.00D-01 1.93D-01. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.86D-04 4.95D-03. 74 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.45D-07 7.04D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.96D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.97D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.028 16.975 186.088 -21.450 16.628 123.729 391.614 44.153 358.887 -45.211 50.521 207.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492.700S 2017-11-29T11:21:10.000+01:00 -100.69254 -100.67880 -18.75262 -14.04632 -14.02163 -10.02373 -9.98611 -9.98523 -9.96379 -9.95531 -9.94765 -9.94720 -9.94666 -9.94485 -9.94372 -9.94019 -9.93587 -9.17114 -9.15742 -6.99671 -6.98341 -6.98319 -6.98293 -6.96977 -6.96946 -0.96581 -0.88467 -0.84498 -0.82120 -0.77537 -0.76942 -0.75992 -0.71208 -0.70721 -0.68962 -0.67727 -0.62274 -0.58883 -0.58210 -0.57345 -0.55224 -0.54468 -0.51764 -0.47937 -0.46249 -0.45573 -0.44659 -0.43544 -0.42185 -0.41620 -0.41110 -0.40850 -0.39433 -0.39027 -0.38021 -0.37170 -0.36636 -0.36126 -0.35726 -0.34533 -0.34121 -0.33520 -0.33186 -0.32452 -0.29234 -0.26907 -0.26325 -0.26129 -0.25898 -0.25134 -0.24682 -0.24270 -0.23829 -0.22561 -0.19470 -0.09700 -0.07075 -0.06072 -0.03777 -0.01808 -0.01438 0.02291 0.03600 0.04508 0.04992 0.05839 0.06850 0.07454 0.08602 0.09105 0.09187 0.10163 0.11016 0.11676 0.12474 0.13523 0.14478 0.14892 0.15161 0.15643 0.16340 0.16855 0.17173 0.18059 0.18592 0.19174 0.19821 0.20906 0.22472 0.23287 0.23815 0.24449 0.25823 0.25882 0.27080 0.27841 0.28689 0.29042 0.30414 0.30621 0.31610 0.32322 0.33043 0.33295 0.33979 0.34078 0.34345 0.35343 0.36882 0.37474 0.37549 0.37889 0.38344 0.39321 0.39479 0.40259 0.40529 0.40839 0.41898 0.42562 0.43921 0.44818 0.45879 0.46578 0.47801 0.48545 0.51174 0.53103 0.54897 0.58286 0.58939 0.59286 0.61241 0.63190 0.64223 0.64711 0.68651 0.69750 0.70596 0.71092 0.71807 0.72729 0.73381 0.75084 0.76708 0.77333 0.79192 0.82818 0.83807 0.84877 0.86369 0.88126 0.89281 0.91204 0.93491 0.94233 0.94424 0.96279 0.96857 0.98226 1.00173 1.02260 1.02565 1.04960 1.05476 1.08169 1.08628 1.11264 1.13007 1.14387 1.17346 1.20976 1.22278 1.27857 1.31036 1.31634 1.39979 1.41941 1.42957 1.54352 1.72537 5.90029 5.90141 5.91445 5.91570 5.91852 5.93428 7.45142 8.64066 8.69007 22.24787 22.43689 22.46235 22.50047 22.52147 22.53751 22.55417 22.59462 22.62783 22.63605 22.66882 22.74749 31.47887 31.48950 41.56205 217.51124 217.56818 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 Cl Cl O N N 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 H 0.032004 -0.076694 -0.069391 -0.298772 -0.080798 -0.374224 -0.407284 -0.312854 -0.316158 -0.588370 -0.565469 0.207104 0.279868 -0.340866 -0.331099 -0.181037 -0.194202 -0.205341 0.234569 0.253864 0.222896 0.235380 0.218256 0.238549 0.301203 0.245353 0.333336 0.258752 0.268623 0.283879 0.214566 0.258619 0.255740 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 Br Cl Cl O N N C C C C C C C C C C C C 0.032004 -0.076694 -0.069391 -0.298772 -0.080798 -0.073021 0.081148 0.145422 0.140647 -0.009681 -0.038094 0.207104 0.279868 -0.056987 -0.116533 0.077582 0.061538 -0.205341 0.00000 4.61537962e-01 1.09595647e+00 1.16428999e+00 2.58028247e+02 1.69746019e+01 1.86087813e+02 -2.14495283e+01 1.66277428e+01 1.23729081e+02 -3.8789 -2.0294 -0.0012 0.0007 0.0008 4.5900 11.9231 16.6106 25.4957 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 11.6936 16.5979 25.4850 41.8279 47.8218 61.4013 75.5942 85.8634 87.3724 117.0392 130.0571 193.4950 199.6834 209.6867 217.8190 257.6022 267.1052 310.8237 321.2683 369.1130 403.2576 444.1898 454.0645 455.1049 488.6107 541.5984 569.3134 622.0505 661.4965 663.8562 680.1642 686.4437 742.4167 768.1037 782.0227 787.9141 824.5794 840.9917 857.0810 940.9809 954.4777 992.3490 994.5881 995.5534 1010.1646 1015.7692 1039.4640 1050.6560 1061.6302 1098.7487 1111.1422 1120.9141 1127.4444 1190.8972 1222.7161 1239.4952 1250.4832 1259.8076 1272.2016 1290.1214 1296.2858 1334.3076 1344.9242 1364.0055 1368.7687 1375.7771 1388.8087 1394.2625 1429.9097 1446.0085 1455.4497 1460.1197 1461.3070 1469.2347 1492.2640 1558.0847 1592.9437 1598.1137 2970.9861 2973.0774 2986.2926 3035.0189 3047.3442 3051.2007 3057.9557 3080.1849 3126.9014 3143.7507 3147.6227 3157.5913 3172.3856 3177.4423 3551.9436 9.6859 10.6755 5.0480 10.4515 5.9878 3.8202 5.6577 3.2890 3.5669 3.8503 4.6175 7.2958 4.5740 5.7913 7.0105 6.6454 5.7721 4.0215 4.8344 5.4917 2.7929 2.9178 2.3103 3.8645 4.4225 1.4474 2.9325 6.9485 5.8174 6.2638 4.8565 5.5263 3.3663 1.1998 1.4109 2.1945 1.4326 4.3247 1.5047 4.1166 1.4505 1.6833 1.4608 2.9549 1.6576 3.4772 3.4839 3.1491 2.7769 1.8728 1.4881 2.1097 1.3065 1.1345 1.7902 1.3124 1.2930 1.5719 1.8283 1.1250 1.2780 1.4067 1.3075 4.4095 1.2716 1.4160 2.4263 1.4836 1.1497 1.0977 1.1202 1.0949 1.7701 1.1017 2.0563 7.3313 6.0504 7.2665 1.0605 1.0643 1.0599 1.1041 1.0808 1.0790 1.0565 1.0974 1.0894 1.1125 1.1126 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