Gaussian 09 GINC-KIMIK2023 CBGUSER 000228270 EM64L-G09RevD.01 6-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 224.03239999999988 0 1 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29549.inp" -scrdir="/scratch/" chk=000228270.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 000228270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 11 5 6 7 4 6 9 8 10 11 14 15 16 8 17 18 12 19 13 20 21 22 13 23 24 1.971 1.5072 1.376 1.4309 1.4191 1.4302 1.4319 1.4315 1.4309 1.522 1.1119 1.1117 1.0888 1.3709 1.0889 1.0896 1.3723 1.0888 1.3724 1.089 1.1039 1.1041 1.426 1.0891 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 6 3 3 8 2 2 2 11 11 14 2 2 3 2 2 8 4 4 7 3 3 12 4 4 13 1 1 1 5 5 21 9 9 13 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 7 7 6 9 9 8 10 10 11 14 15 14 15 15 3 16 16 8 17 17 7 18 18 12 19 19 13 20 20 5 21 22 21 22 22 13 23 23 12 24 24 121.0433 118.917 120.0389 119.3317 119.1248 121.5435 119.0192 119.2662 121.7145 109.8412 110.3063 110.6929 110.7322 110.5261 104.6483 120.5462 120.994 118.4597 120.4309 118.8125 120.7564 120.6329 118.5926 120.7745 120.3864 118.6767 120.9368 120.3955 118.6845 120.92 110.7111 106.7226 106.7455 112.0675 111.9422 108.3697 120.4635 120.8731 118.6634 120.3635 120.9286 118.7079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 8 8 2 2 2 14 14 14 15 15 15 2 2 17 17 3 3 19 19 4 4 20 20 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 11 14 15 11 14 15 3 16 3 16 8 17 8 17 8 10 8 10 2 16 2 16 12 19 12 19 7 18 7 18 13 20 13 20 1 21 22 1 21 22 1 21 22 4 18 4 18 13 23 13 23 12 24 12 24 10 24 10 24 -95.5774 142.092 26.7506 84.112 -38.2186 -153.56 179.8651 -0.2307 0.1791 -179.9167 -179.8402 0.3049 -0.1475 179.9976 0.0356 -179.9871 -179.9796 -0.0023 -0.1245 179.9689 179.8911 -0.0155 -0.0045 179.9656 179.9799 -0.0499 -0.005 179.9486 -179.9817 -0.0281 0.0095 -179.9768 179.9862 -0.0001 -179.4269 -60.4007 61.6001 -57.3494 61.6768 -176.3224 58.1461 177.1723 -60.8268 0.0591 -179.8935 179.9111 -0.0414 0.0043 179.9889 -179.9652 0.0194 -0.0099 -179.9957 179.9761 -0.0097 0.003 179.9891 -179.9819 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4705 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.83D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00474 0.00636 0.01480 0.01706 0.01721 0.01731 0.01904 0.01932 0.01944 0.02007 0.02067 0.02069 0.02096 0.02130 0.02176 0.02216 0.02273 0.04466 0.04635 0.05631 0.05661 0.08962 0.12496 0.13917 0.15945 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.17675 0.21890 0.22000 0.22287 0.22321 0.22726 0.23596 0.24413 0.24733 0.24874 0.30330 0.32339 0.32389 0.32410 0.33242 0.33282 0.34865 0.34925 0.34937 0.34942 0.34955 0.34967 0.35080 0.36466 0.38643 0.39031 0.39663 0.40648 0.41044 0.42612 0.48173 0.48583 0.49872 0.50595 RFO step: Lambda=-6.71601255D-07. 1 2 3 0.00261568 0.00000486 0.00000000 0.00000358 0.00000078 0.00000078 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 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 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 3.85065 2.88146 2.64607 2.71685 2.73933 2.70901 2.71097 2.71066 2.70967 2.90901 2.08826 2.08645 2.07516 2.63547 2.07365 2.07236 2.63973 2.07258 2.63980 2.07251 2.07980 2.07947 2.70617 2.07025 2.07030 2.11741 2.09066 2.07466 2.07754 2.07495 2.13069 2.07071 2.07912 2.13334 1.91196 1.93178 1.93444 1.90300 1.90575 1.87625 2.12190 2.09018 2.07109 2.11246 2.07623 2.09443 2.10910 2.07539 2.09868 2.10735 2.07605 2.09979 2.10659 2.07550 2.10109 1.93868 1.83002 1.83233 1.96523 1.96285 1.92566 2.10013 2.09753 2.08553 2.09822 2.09864 2.08633 -1.68242 2.50180 0.42165 1.42646 -0.67250 -2.75265 3.10954 -0.03798 0.00036 3.13603 -3.11026 0.04370 -0.00058 -3.12980 0.00262 3.14059 -3.13726 0.00071 -0.00141 -3.13714 3.13841 0.00268 -0.00173 3.14002 -3.14156 0.00020 -0.00288 3.13361 -3.14074 -0.00425 0.00064 -3.14080 3.13848 -0.00296 -3.11966 -1.07312 1.11562 -1.00323 1.04331 -3.05114 1.04209 3.08863 -1.00582 0.00188 -3.13454 3.13097 -0.00545 0.00140 -3.14072 -3.14036 0.00071 -0.00100 3.14125 3.14043 -0.00050 -0.00002 3.14092 -3.14109 -0.00016 0.00014 0.00014 -0.00009 0.00005 -0.00001 0.00017 0.00013 0.00009 0.00009 0.00002 0.00005 0.00004 -0.00008 -0.00004 -0.00006 -0.00002 -0.00006 -0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00007 0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00007 0.00003 -0.00001 0.00007 0.00010 -0.00011 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00006 -0.00007 0.00008 0.00009 -0.00005 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00005 -0.00004 -0.00010 0.00003 -0.00003 -0.00009 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00002 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 0.00024 -0.00005 0.00002 -0.00009 0.00010 -0.00010 -0.00009 -0.00007 -0.00009 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00010 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00016 0.00003 0.00000 -0.00005 -0.00004 0.00024 0.00003 -0.00008 0.00005 0.00001 0.00007 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 -0.00014 -0.00018 -0.00018 0.00010 0.00012 0.00025 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 -0.00020 -0.00005 -0.00036 -0.00025 -0.00010 -0.00042 -0.00010 -0.00011 -0.00004 -0.00005 0.00010 0.00013 0.00004 0.00007 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00018 0.00033 -0.00002 -0.00028 0.00023 0.00022 -0.00004 0.00047 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 0.00045 -0.00018 0.00009 0.00002 0.00042 0.00030 0.00019 0.00019 0.00007 0.00015 0.00012 -0.00024 -0.00008 -0.00019 -0.00006 -0.00010 -0.00011 -0.00010 -0.00011 0.00001 0.00002 0.00012 -0.00008 -0.00009 -0.00027 0.00017 0.00011 -0.00003 -0.00016 0.00019 -0.00016 -0.00005 0.00021 -0.00002 0.00024 -0.00019 0.00069 0.00080 -0.00152 0.00000 -0.00004 0.00004 -0.00016 0.00039 -0.00023 0.00024 -0.00007 -0.00017 0.00017 0.00005 -0.00023 0.00015 0.00012 -0.00028 -0.00025 -0.00065 -0.00074 0.00065 0.00066 0.00014 -0.00005 -0.00025 0.00031 -0.00006 -0.00028 0.00034 -0.00470 -0.00570 -0.00384 -0.00430 -0.00529 -0.00343 0.00078 0.00048 0.00038 0.00008 -0.00070 -0.00038 -0.00032 0.00001 0.00009 0.00009 0.00003 0.00003 -0.00027 0.00003 -0.00021 0.00009 -0.00013 0.00002 -0.00019 -0.00003 -0.00002 -0.00019 -0.00003 -0.00019 0.00004 -0.00004 0.00004 -0.00003 0.00011 -0.00046 0.00079 0.00083 0.00026 0.00151 -0.00015 -0.00072 0.00053 0.00014 0.00031 -0.00018 -0.00002 0.00016 0.00004 0.00000 -0.00012 -0.00002 -0.00008 0.00006 0.00000 -0.00008 -0.00002 0.00004 0.00010 0.00132 0.00040 -0.00015 0.00000 0.00012 0.00032 0.00021 0.00012 0.00011 0.00007 0.00012 0.00009 -0.00023 -0.00008 -0.00018 -0.00006 -0.00008 -0.00011 -0.00008 -0.00011 -0.00003 -0.00002 0.00001 -0.00009 -0.00010 -0.00032 0.00023 0.00010 -0.00005 -0.00018 0.00023 -0.00018 -0.00008 0.00026 -0.00019 0.00027 -0.00019 0.00064 0.00076 -0.00128 0.00003 -0.00011 0.00008 -0.00015 0.00046 -0.00031 0.00026 -0.00001 -0.00025 0.00020 0.00010 -0.00030 0.00018 0.00017 -0.00035 -0.00040 -0.00083 -0.00093 0.00075 0.00078 0.00039 -0.00006 -0.00033 0.00039 -0.00006 -0.00035 0.00042 -0.00490 -0.00574 -0.00420 -0.00455 -0.00540 -0.00385 0.00069 0.00037 0.00034 0.00002 -0.00061 -0.00025 -0.00028 0.00008 0.00012 0.00011 0.00005 0.00005 -0.00027 0.00005 -0.00020 0.00012 -0.00014 0.00002 -0.00020 -0.00005 -0.00006 -0.00021 -0.00005 -0.00021 0.00003 -0.00004 0.00002 -0.00005 0.00019 -0.00064 0.00112 0.00081 -0.00002 0.00174 0.00007 -0.00076 0.00100 0.00014 0.00030 -0.00022 -0.00006 0.00015 0.00004 -0.00001 -0.00012 -0.00002 -0.00008 0.00006 0.00000 -0.00007 -0.00002 0.00004 0.00010 3.85197 2.88185 2.64592 2.71686 2.73945 2.70933 2.71118 2.71078 2.70977 2.90908 2.08838 2.08653 2.07492 2.63539 2.07346 2.07230 2.63965 2.07247 2.63972 2.07240 2.07977 2.07945 2.70618 2.07017 2.07020 2.11709 2.09089 2.07476 2.07749 2.07477 2.13092 2.07053 2.07905 2.13360 1.91177 1.93205 1.93425 1.90364 1.90651 1.87497 2.12192 2.09007 2.07117 2.11230 2.07669 2.09412 2.10936 2.07538 2.09843 2.10755 2.07615 2.09949 2.10677 2.07567 2.10074 1.93828 1.82919 1.83140 1.96598 1.96363 1.92605 2.10008 2.09719 2.08591 2.09815 2.09829 2.08674 -1.68732 2.49606 0.41746 1.42191 -0.67790 -2.75650 3.11022 -0.03762 0.00071 3.13605 -3.11087 0.04345 -0.00086 -3.12973 0.00273 3.14070 -3.13721 0.00076 -0.00168 -3.13709 3.13821 0.00280 -0.00187 3.14004 3.14142 0.00015 -0.00294 3.13339 -3.14079 -0.00446 0.00067 -3.14084 3.13850 -0.00301 -3.11947 -1.07376 1.11674 -1.00242 1.04329 -3.04940 1.04216 3.08787 -1.00482 0.00201 -3.13425 3.13076 -0.00550 0.00155 -3.14068 -3.14037 0.00059 -0.00102 3.14118 3.14049 -0.00050 -0.00009 3.14090 -3.14105 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000046 0.009763 0.002616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.250745e-06 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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 11 5 6 7 4 6 9 8 10 11 14 15 16 8 17 18 12 19 13 20 21 22 13 23 24 2.0377 1.5248 1.4002 1.4377 1.4496 1.4335 1.4346 1.4344 1.4339 1.5394 1.1051 1.1041 1.0981 1.3946 1.0973 1.0966 1.3969 1.0968 1.3969 1.0967 1.1006 1.1004 1.432 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 4 6 3 3 8 2 2 2 11 11 14 2 2 3 2 2 8 4 4 7 3 3 12 4 4 13 1 1 1 5 5 21 9 9 13 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 7 7 6 9 9 8 10 10 11 14 15 14 15 15 3 16 16 8 17 17 7 18 18 12 19 19 13 20 20 5 21 22 21 22 22 13 23 23 12 24 24 121.3185 119.7863 118.8693 119.0342 118.8859 122.0798 118.6432 119.1249 122.2316 109.5472 110.6831 110.8354 109.0336 109.1916 107.5012 121.5757 119.7587 118.6647 121.0348 118.9593 120.0021 120.8425 118.9112 120.2457 120.7425 118.9487 120.3088 120.699 118.9172 120.3838 111.0782 104.8526 104.9847 112.5992 112.4633 110.332 120.3288 120.1794 119.4918 120.2189 120.2434 119.5377 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 8 8 2 2 2 14 14 14 15 15 15 2 2 17 17 3 3 19 19 4 4 20 20 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 11 14 15 11 14 15 3 16 3 16 8 17 8 17 8 10 8 10 2 16 2 16 12 19 12 19 7 18 7 18 13 20 13 20 1 21 22 1 21 22 1 21 22 4 18 4 18 13 23 13 23 12 24 12 24 10 24 10 -96.3956 143.3427 24.159 81.7302 -38.5315 -157.7152 178.1634 -2.1763 0.0208 179.6811 -178.2048 2.5038 -0.0332 -179.3245 0.1499 179.9426 -179.7518 0.0409 -0.0808 -179.7447 179.8177 0.1537 -0.0993 179.9101 180.0021 0.0115 -0.165 179.5424 -179.951 -0.2435 0.0365 -179.9544 179.8214 -0.1694 -178.7434 -61.4855 63.9201 -57.4808 59.7771 -174.8173 59.7075 176.9654 -57.629 0.1075 -179.5961 179.3915 -0.312 0.0802 -179.9499 -179.9293 0.0406 -0.0574 179.9807 179.9334 -0.0286 -0.001 179.9612 -179.9711 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.03239999999988 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253523 0.000000 6.441357 2.437000 0.000000 6.970353 2.825117 1.419057 0.000000 2.884991 1.507199 3.828902 4.331950 0.000000 5.102216 1.375962 1.430181 2.459168 2.510743 0.000000 5.024544 1.430914 2.819136 2.434904 2.530781 2.431458 0.000000 6.327673 2.431910 2.456408 1.431539 3.795079 2.814100 1.370939 0.000000 7.489220 3.751216 1.431867 2.458023 5.008294 2.497656 4.250815 3.763194 0.000000 8.374668 4.255838 2.458970 1.430903 5.762798 3.764734 3.748671 2.500083 2.815492 0.000000 1.970995 2.478986 4.589255 5.050922 1.522008 3.352423 3.259685 4.474284 5.710766 6.436004 0.000000 8.756345 4.870360 2.433373 2.817244 6.234317 3.746174 5.071561 4.248561 1.372298 2.428091 6.913278 0.000000 9.154262 5.076877 2.819557 2.432753 6.556860 4.249583 4.867650 3.748273 2.429191 1.372429 7.229480 1.426009 0.000000 3.039364 2.161291 4.542527 4.819708 1.111911 3.345279 2.699266 4.035637 5.799802 6.226093 2.179686 6.958380 7.143261 0.000000 3.043519 2.166009 4.074021 4.853318 1.111677 2.663018 3.420675 4.565741 5.035925 6.256667 2.176894 6.348116 6.876781 1.759928 0.000000 5.000191 2.149844 2.171440 3.436150 2.737409 1.088836 3.428727 3.902866 2.710923 4.627594 3.489867 4.076948 4.873570 3.682958 2.467875 0.000000 4.795198 2.176037 3.907829 3.429138 2.709237 3.405222 1.088917 2.142909 5.339603 4.639683 3.271697 6.138787 5.844323 2.501451 3.726845 4.314746 0.000000 7.057876 3.427595 3.436082 2.174769 4.673575 3.903697 2.143693 1.089630 4.629553 2.717734 5.266389 4.876978 4.083706 4.751550 5.520222 4.992424 2.485320 0.000000 7.400745 4.085320 2.175293 3.437081 5.108420 2.715359 4.878881 4.628619 1.088781 3.904242 5.775266 2.145901 3.424584 5.982986 4.918004 2.472572 5.947683 5.573865 0.000000 8.926040 4.883881 3.437821 2.174657 6.364259 4.630711 4.083683 2.718828 3.904416 1.088958 6.997903 3.423876 2.145991 6.699443 6.973523 5.572814 4.794120 2.480913 4.993142 0.000000 2.521021 2.760071 4.826206 4.994279 2.190338 3.801670 3.045382 4.204725 6.051391 6.314469 1.103907 7.127729 7.243106 2.559123 3.109797 4.188809 2.830388 4.821702 6.285399 6.728245 0.000000 2.521494 2.767908 4.386993 5.034792 2.188947 3.211848 3.715351 4.730967 5.317033 6.353197 1.104122 6.530019 6.983906 3.110699 2.548729 3.156727 3.975472 5.599712 5.268393 7.013956 1.790510 0.000000 9.598889 5.848689 3.429267 3.905999 7.149734 4.639455 6.139812 5.337439 2.145478 3.399938 7.804568 1.089070 2.170122 7.914011 7.162642 4.789991 7.213394 5.945155 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145 146 147 148 149 150 151 152 153 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.95078 -9.92030 -9.91862 -9.91812 -9.91424 -9.91023 -9.90962 -9.90848 -9.90821 -9.90819 -9.90777 -9.90756 -0.80951 -0.77524 -0.75475 -0.71463 -0.70048 -0.66871 -0.64847 -0.58004 -0.56839 -0.54952 -0.53911 -0.47222 -0.46300 -0.44890 -0.42340 -0.40664 -0.40093 -0.38783 -0.38042 -0.37892 -0.36968 -0.35420 -0.34370 -0.32747 -0.31633 -0.29927 -0.29645 -0.29512 -0.26299 -0.24100 -0.23924 -0.22646 -0.20319 -0.07323 -0.05044 -0.03010 -0.01463 0.03634 0.03968 0.04866 0.05682 0.09690 0.10216 0.11297 0.11676 0.12175 0.12645 0.13158 0.13598 0.14536 0.15740 0.16410 0.16970 0.18920 0.19467 0.20222 0.21281 0.22821 0.23561 0.24339 0.25444 0.25921 0.27416 0.28247 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0.00044 -0.00111 -0.00220 0.00237 -0.00220 -0.00328 0.00443 0.01369 -0.00801 0.00022 0.00573 -0.00832 0.00881 -0.04225 0.00615 0.02917 -0.05366 0.00284 0.05248 0.05753 0.01717 0.07772 -0.06903 0.00585 0.01405 -0.13324 -0.04311 0.10683 -0.02306 -0.04072 0.00025 0.00371 -0.00053 0.00100 0.00007 0.00011 0.00015 -0.00034 -0.00096 -0.00405 0.02993 0.00888 -0.00188 0.51265 0.54666 0.01516 -0.59948 -0.21514 -0.04989 0.15196 0.26198 0.02360 0.21705 0.46236 0.15006 0.20946 -0.08628 -0.17506 0.36389 0.02147 0.13594 -0.91351 0.31962 -0.55318 0.42611 -0.06554 0.51268 0.09855 -0.14114 -0.14541 0.30706 0.42553 -0.24975 -1.48541 1.65633 0.80249 -0.26906 0.93370 -1.05317 0.00835 1.39190 -1.00232 0.18463 -0.44297 0.49512 0.10441 -0.17743 0.07664 0.44687 0.65323 0.81172 -0.87592 -0.41576 -0.94090 0.31310 0.40908 -0.55273 0.82621 1.10516 1.39424 -1.27342 -2.03513 -0.34739 -0.89429 0.68280 1.05764 -0.91297 0.08864 0.20360 -0.41917 -0.95955 0.49574 0.42946 0.29055 0.35348 -1.19520 -0.36604 -0.43481 0.12392 -0.23627 -2.37817 -0.25269 0.55345 -1.33969 2.08870 1.94177 -0.46265 0.11143 1.63059 -2.12251 -0.00298 -0.05149 -0.06334 -0.05045 0.05124 -0.09134 -0.02698 0.00453 -0.00287 0.04587 -0.08509 -0.04670 -0.00006 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21199 0.76873 0.96553 1.34901 1.35114 0.19241 0.54313 0.55427 0.02393 0.02730 0.02498 1.17436 0.81395 0.75534 0.37990 0.90668 0.92091 0.77249 -0.16226 -0.25454 0.19229 1.17433 0.81379 0.75676 0.42050 0.92614 0.92094 0.77527 -0.07117 -0.26892 0.18849 1.17432 0.81382 0.75653 0.43450 0.92502 0.91912 0.77941 -0.08378 -0.27294 0.18855 1.17424 0.81413 0.72274 0.68852 0.87171 0.94423 0.87267 0.09854 0.22688 0.10306 1.17433 0.81389 0.74898 0.57311 0.91951 0.94067 0.77670 0.16285 0.25021 0.25312 1.17435 0.81400 0.75074 0.54550 0.94038 0.91908 0.77288 0.13365 0.11192 0.24460 1.17435 0.81396 0.75332 0.53851 0.93138 0.93383 0.76387 0.10380 0.15950 0.24285 1.17435 0.81399 0.75403 0.52999 0.92932 0.93267 0.76860 0.08974 0.18373 0.24510 1.17435 0.81399 0.75444 0.52637 0.91680 0.94623 0.76638 0.07074 0.19177 0.24356 1.17445 0.81414 0.72970 0.79879 0.71968 0.96335 0.91768 0.10358 0.33253 0.14787 1.17438 0.81411 0.75487 0.52002 0.93754 0.92321 0.76175 0.06221 0.06361 0.23250 1.17438 0.81412 0.75450 0.52250 0.94496 0.91479 0.76373 0.14770 -0.03108 0.23829 0.50858 0.25173 0.50935 0.24961 0.51923 0.22935 0.51919 0.23872 0.51886 0.24082 0.51961 0.23726 0.51925 0.23854 0.51061 0.19699 0.50973 0.19754 0.51905 0.24811 0.51915 0.24790 2.5668 0.4316 -0.0829 2.6041 -96.1880 -77.5310 -89.9926 -2.7539 -2.7715 -1.8221 -8.2841 10.3728 -2.0887 -2.7539 -2.7715 -1.8221 308.0891 20.7477 13.9544 66.4089 17.7467 9.9130 47.5210 5.5606 4.8211 -0.9501 -5503.1957 -602.0944 -202.7737 -146.5208 -172.4496 -90.4532 -8.0047 -63.5037 6.0257 -939.9766 -928.9919 -152.7916 -12.6857 -27.6221 -23.2844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.03239999999988 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345612 0.000000 6.557845 2.473437 0.000000 7.089006 2.871248 1.449592 0.000000 2.962778 1.524800 3.877188 4.395423 0.000000 5.222948 1.400242 1.433546 2.484645 2.550551 0.000000 5.111822 1.437697 2.845273 2.460442 2.563203 2.443681 0.000000 6.432689 2.465647 2.480393 1.434422 3.851357 2.832940 1.394630 0.000000 7.612698 3.791799 1.434584 2.483643 5.059604 2.509491 4.279622 3.786165 0.000000 8.492140 4.304856 2.486101 1.433893 5.829127 3.789979 3.781814 2.511489 2.840491 0.000000 2.037679 2.503080 4.634090 5.095248 1.539381 3.403241 3.274965 4.505974 5.764114 6.479900 0.000000 8.898474 4.934748 2.461315 2.849721 6.311192 3.781731 5.121225 4.283756 1.396884 2.452714 6.983882 0.000000 9.291765 5.143394 2.853342 2.460214 6.638212 4.286604 4.920592 3.782894 2.454032 1.396922 7.294116 1.432042 0.000000 3.082441 2.176337 4.601578 4.895974 1.105058 3.386604 2.742397 4.107345 5.860853 6.308938 2.168038 7.048095 7.241287 0.000000 3.105862 2.177537 4.112690 4.916662 1.104100 2.690930 3.454039 4.623411 5.077136 6.323130 2.169369 6.417717 6.954035 1.781577 0.000000 5.118228 2.166327 2.184303 3.474646 2.760397 1.098126 3.443980 3.931047 2.733846 4.666757 3.544709 4.124549 4.922443 3.703846 2.469639 0.000000 4.885538 2.190623 3.942502 3.454844 2.751008 3.431664 1.097326 2.163233 5.376884 4.671553 3.296502 6.193723 5.899054 2.550368 3.773537 4.343397 0.000000 7.151101 3.460597 3.472065 2.186593 4.727691 3.929568 2.165267 1.096645 4.665905 2.741055 5.290560 4.924381 4.131402 4.821109 5.580105 5.027669 2.495724 0.000000 7.536854 4.134112 2.187246 3.474795 5.165370 2.738693 4.917494 4.663907 1.096760 3.937251 5.844744 2.168063 3.451477 6.046417 4.960700 2.503615 5.997019 5.620771 0.000000 9.048085 4.943089 3.476192 2.186248 6.442475 4.667253 4.129310 2.740985 3.937212 1.096723 7.047346 3.451011 2.168864 6.796646 7.053914 5.621973 4.835331 2.512653 5.033971 0.000000 2.552085 2.795777 4.889892 5.050854 2.209771 3.865979 3.069101 4.245815 6.123899 6.372417 1.100581 7.217040 7.325482 2.539693 3.105252 4.256961 2.854372 4.851203 6.373694 6.789617 0.000000 2.553932 2.813366 4.452377 5.098924 2.207958 3.285887 3.746185 4.778121 5.393444 6.416047 1.100408 6.621890 7.067387 3.102380 2.526124 3.239899 4.012308 5.640118 5.361719 7.079935 1.806595 0.000000 9.736943 5.911312 3.455429 3.945172 7.221971 4.671761 6.192136 5.379276 2.165663 3.438193 7.873684 1.095531 2.189889 7.999737 7.224551 4.831082 7.271997 6.002220 2.501109 4.347855 8.168712 7.427470 0.000000 10.360946 6.215181 3.948809 3.454889 7.718781 5.382138 5.899686 4.674289 3.439454 2.166398 8.352204 2.190408 1.095554 8.296532 8.047814 5.999760 6.828537 4.840538 4.347904 2.503437 8.336042 8.115387 2.511475 0.000000 2.1302745 0.1845855 0.1738242 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4699 LenP2D= 16285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.03D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -476.435877865262 -476.504053340896 -0.068175475634 -476.618023068942 -0.113969728046 -476.620739526197 -0.002716457254 -476.625172150798 -0.004432624601 -476.625544226280 -0.000372075482 -476.625558063135 -0.000013836855 -476.625560120306 -0.000002057171 -476.625560347815 -0.000000227509 -476.625560372597 -0.000000024783 -476.625560375175 -0.000000002578 -476.625560375493 -0.000000000318 -476.625560375516 -0.000000000023 -476.625560375516 0.000000000000 -476.625560376 14 4.657303115669e+02 -2.457760834423e+03 8.367415802912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.00984590e+00 1.69810771e-01 -3.26060783e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018166237 -0.003094993 0.000643091 -0.011874145 0.008389158 0.003755989 -0.004259484 -0.016902144 0.002063724 0.004973432 0.015786414 -0.002702874 -0.003965908 -0.001741374 0.016164712 0.013808709 -0.006298617 -0.001584256 -0.011708486 -0.003058620 0.001029826 0.015660307 0.003980016 -0.003203220 -0.015473150 -0.002184197 0.002607413 -0.010986724 0.011638192 0.000229585 0.011412643 0.002187657 -0.009939530 0.016687861 -0.000229462 -0.002344957 0.013367907 -0.009846014 -0.000678988 -0.000078578 -0.000791795 -0.004970280 0.000184857 0.001082728 -0.005033706 -0.002600596 -0.004958464 0.001527109 -0.003447823 0.004050662 0.000543827 0.001371722 0.004514668 -0.000600828 -0.001273988 -0.005048476 0.000825017 0.001690230 0.004770576 -0.000846705 -0.000990628 -0.000556664 0.001447246 -0.001099508 0.000406383 0.001799079 0.002399192 -0.003877775 0.000130393 0.004368394 0.001782139 -0.000861668 0.018166237 0.007100930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.630575662105 -476.630658383788 -0.000082721683 -476.630656040432 0.000002343356 -476.630659679004 -0.000003638572 -476.630659762415 -0.000000083411 -476.630659783011 -0.000000020596 -476.630659785900 -0.000000002890 -476.630659786125 -0.000000000225 -476.630659786176 -0.000000000051 -476.630659786170 0.000000000006 -476.630659786 10 4.652212460824e+02 -2.442790304429e+03 8.295367261145e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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= 11781 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 O O O O O O O O O O O O O O O O O O O O O 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 -9.955537 -9.927175 -9.924314 -9.923671 -9.918578 -9.915248 -9.914884 -9.913926 -9.913836 -9.913636 -9.913052 -9.912890 -0.803468 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21336 0.76775 0.95664 1.34589 1.35069 0.20917 0.55329 0.56715 0.02337 0.02909 0.02645 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0.51521 0.24063 0.51553 0.24883 0.51542 0.24745 0.51586 0.24457 0.51562 0.24574 0.51155 0.19790 0.51079 0.19861 0.51585 0.25458 0.51582 0.25475 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 Br C C C C C C C C C C C C H H H H H H H H H H H -0.042850 0.486688 0.373641 0.377602 -0.511807 -0.603268 -0.400034 -0.417295 -0.420223 -0.404665 -0.671528 -0.241454 -0.240898 0.240285 0.240520 0.244161 0.235640 0.237131 0.239562 0.238640 0.290555 0.290598 0.229566 0.229434 0.00000 1.10956490e+00 1.76766307e-01 -1.80193041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8202 0.4493 -0.0458 2.8562 -97.6759 -77.3731 -90.5389 -2.9493 -3.2197 -2.0167 -9.1466 11.1562 -2.0096 -2.9493 -3.2197 -2.0167 324.7656 20.5172 15.3738 67.8991 18.6090 11.3609 48.8469 5.4518 5.5235 -1.2018 -5725.9756 -607.0483 -213.8190 -152.1316 -196.5110 -91.2900 -8.7046 -76.2745 6.8312 -965.6114 -961.7672 -155.8308 -13.7062 -32.3768 -22.9125 0 -476.6306598 5.968E-9 8.937E-5 -6.8002977,8.2943686,-1.4940709,-2.1927236,-2.393799,-1.4993761 C01 [X(C12H11Br1)] 1.1095649 0.1767663 -0.0180193 @ -0.000137304 -0.000023892 0.000008721 0.000235603 -0.000055390 -0.000036780 0.000041313 0.000099220 -0.000001654 0.000028283 -0.000027618 -0.000005251 -0.000146121 -0.000024623 -0.000210628 -0.000283284 -0.000049244 0.000077335 -0.000061861 0.000108450 -0.000062291 -0.000125953 -0.000002819 0.000015389 0.000140454 -0.000063099 0.000002486 0.000098387 -0.000025067 -0.000016284 0.000363656 0.000096905 0.000008052 -0.000026503 -0.000082814 0.000003796 0.000035704 0.000071994 -0.000013953 -0.000028874 -0.000076023 0.000185851 -0.000016752 0.000036577 0.000141806 0.000019977 0.000080130 -0.000014888 0.000076456 -0.000016905 -0.000016502 -0.000006661 -0.000016151 0.000001972 0.000026243 0.000028621 -0.000003368 0.000016159 -0.000045630 -0.000006677 -0.000077435 -0.000009221 -0.000034988 -0.000085566 -0.000026053 -0.000029958 -0.000046746 -0.000008801 0.000013257 -0.000039174 0.000031453 -0.000005445 224.03239999999988 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228270 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.03239999999988 0 1 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29929.inp" -scrdir="/scratch/" chk=000228270-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 000228270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000372 0.000094 0.039389 0.013643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.075978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.4016759138 153 351 153 45 45 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 24 24 24 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 0 224.03239999999988 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345612 0.000000 6.557846 2.473438 0.000000 7.089006 2.871248 1.449592 0.000000 2.962779 1.524800 3.877188 4.395423 0.000000 5.222949 1.400242 1.433546 2.484645 2.550551 0.000000 5.111822 1.437697 2.845273 2.460442 2.563203 2.443682 0.000000 6.432689 2.465648 2.480393 1.434422 3.851357 2.832940 1.394630 0.000000 7.612699 3.791799 1.434583 2.483643 5.059604 2.509491 4.279622 3.786165 0.000000 8.492140 4.304856 2.486100 1.433893 5.829126 3.789978 3.781813 2.511489 2.840491 0.000000 2.037679 2.503080 4.634091 5.095249 1.539381 3.403242 3.274966 4.505975 5.764115 6.479900 0.000000 8.898474 4.934748 2.461314 2.849721 6.311192 3.781731 5.121225 4.283756 1.396883 2.452714 6.983882 0.000000 9.291765 5.143394 2.853342 2.460213 6.638211 4.286603 4.920591 3.782893 2.454031 1.396922 7.294116 1.432042 0.000000 3.082441 2.176337 4.601578 4.895975 1.105058 3.386605 2.742398 4.107346 5.860853 6.308938 2.168038 7.048096 7.241287 0.000000 3.105863 2.177537 4.112690 4.916663 1.104101 2.690931 3.454040 4.623412 5.077136 6.323130 2.169370 6.417717 6.954035 1.781578 0.000000 5.118228 2.166326 2.184303 3.474646 2.760396 1.098125 3.443980 3.931047 2.733846 4.666756 3.544709 4.124549 4.922442 3.703846 2.469639 0.000000 4.885538 2.190624 3.942503 3.454845 2.751007 3.431664 1.097327 2.163234 5.376884 4.671553 3.296502 6.193723 5.899054 2.550368 3.773536 4.343397 0.000000 7.151101 3.460597 3.472065 2.186593 4.727690 3.929568 2.165266 1.096644 4.665904 2.741055 5.290560 4.924381 4.131401 4.821109 5.580105 5.027668 2.495724 0.000000 7.536854 4.134111 2.187245 3.474795 5.165369 2.738692 4.917494 4.663907 1.096761 3.937251 5.844744 2.168063 3.451477 6.046417 4.960700 2.503614 5.997018 5.620770 0.000000 9.048086 4.943089 3.476192 2.186249 6.442475 4.667253 4.129310 2.740985 3.937212 1.096724 7.047346 3.451012 2.168864 6.796646 7.053915 5.621973 4.835331 2.512653 5.033972 0.000000 2.552085 2.795778 4.889893 5.050854 2.209771 3.865980 3.069102 4.245815 6.123900 6.372417 1.100581 7.217040 7.325481 2.539694 3.105253 4.256961 2.854372 4.851203 6.373694 6.789617 0.000000 2.553933 2.813365 4.452377 5.098924 2.207957 3.285887 3.746185 4.778121 5.393443 6.416046 1.100408 6.621890 7.067387 3.102380 2.526124 3.239898 4.012307 5.640118 5.361718 7.079935 1.806595 0.000000 9.736944 5.911312 3.455428 3.945171 7.221971 4.671761 6.192136 5.379276 2.165662 3.438193 7.873685 1.095531 2.189889 7.999738 7.224552 4.831083 7.271997 6.002219 2.501110 4.347855 8.168712 7.427470 0.000000 10.360946 6.215180 3.948808 3.454888 7.718780 5.382137 5.899686 4.674289 3.439453 2.166398 8.352204 2.190407 1.095554 8.296532 8.047814 5.999760 6.828537 4.840538 4.347904 2.503437 8.336042 8.115386 2.511474 0.000000 C12H11Br 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 0 224.03239999999988 AuxInfo=1/0/N:13,12,10,9,7,8,5,11,6,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24BrC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;s2;s2s3;s2;s4s7;s3;s4;s1s5;s9;s10s12;s5;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1302746 0.1845855 0.1738242 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= 4950 NPrTT= 24822 LenC2= 4699 LenP2D= 16285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.03D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -476.456166676086 -476.517944807961 -0.061778131875 -476.622649064079 -0.104704256118 -476.625504401450 -0.002855337371 -476.630255361096 -0.004750959646 -476.630650587540 -0.000395226444 -476.630668999355 -0.000018411815 -476.630671553406 -0.000002554051 -476.630671904590 -0.000000351183 -476.630671932727 -0.000000028137 -476.630671936889 -0.000000004162 -476.630671937384 -0.000000000495 -476.630671937424 -0.000000000040 -476.630671937420 0.000000000003 -476.630671937 14 4.652211612921e+02 -2.442790265290e+03 8.295367561469e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 939524096 MDV= 870031313 LenX= 870031313 LenY= 870007463 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523699 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235206. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 6.48D-15 1.33D-09 XBig12= 5.75D+02 1.52D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.48D-15 1.33D-09 XBig12= 1.09D+02 1.92D+00. 72 vectors produced by pass 2 Test12= 6.48D-15 1.33D-09 XBig12= 6.25D-01 9.63D-02. 72 vectors produced by pass 3 Test12= 6.48D-15 1.33D-09 XBig12= 1.45D-04 1.20D-03. 46 vectors produced by pass 4 Test12= 6.48D-15 1.33D-09 XBig12= 4.16D-08 3.12D-05. 10 vectors produced by pass 5 Test12= 6.48D-15 1.33D-09 XBig12= 4.74D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 6.48D-15 1.33D-09 XBig12= 1.19D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.532 -10.937 133.268 -19.197 -4.041 69.383 450.448 -30.092 291.044 -52.926 -12.662 108.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.599S Sat Jan 6 22:23:55 2018 -9.95554 -9.92717 -9.92431 -9.92367 -9.91858 -9.91525 -9.91488 -9.91393 -9.91383 -9.91364 -9.91305 -9.91289 -0.80347 -0.76776 -0.74609 -0.71188 -0.69832 -0.66599 -0.64778 -0.58077 -0.56829 -0.54597 -0.53991 -0.46936 -0.46366 -0.44755 -0.42452 -0.40692 -0.39921 -0.38431 -0.37889 -0.37745 -0.36700 -0.35087 -0.34349 -0.32856 -0.31986 -0.30100 -0.29620 -0.29347 -0.26302 -0.24056 -0.23891 -0.22660 -0.20186 -0.07964 -0.05885 -0.04021 -0.01712 0.03546 0.04129 0.04409 0.05182 0.09442 0.09896 0.11050 0.11512 0.11909 0.11977 0.12670 0.13261 0.14437 0.15829 0.15891 0.16773 0.18530 0.19215 0.19976 0.20967 0.22568 0.22843 0.23914 0.25074 0.25656 0.26987 0.27949 0.28763 0.29228 0.30212 0.31758 0.33014 0.33768 0.34798 0.35007 0.35353 0.36180 0.36571 0.37015 0.38000 0.38597 0.39281 0.39919 0.40644 0.41531 0.42023 0.42826 0.43497 0.45117 0.46197 0.46660 0.47194 0.47811 0.50385 0.50786 0.52829 0.54591 0.56416 0.57482 0.60548 0.62507 0.63481 0.63991 0.68026 0.72779 0.74915 0.75769 0.80508 0.83129 0.87613 0.91586 0.92547 0.94317 0.96141 0.97810 0.98332 1.01803 1.03586 1.07051 1.07456 1.09030 1.12427 1.14636 1.16162 1.19776 1.21673 1.28303 1.32441 1.36654 1.42784 1.46322 6.43006 22.27376 22.45577 22.51113 22.56269 22.56355 22.58425 22.64744 22.67472 22.68711 22.73575 22.75838 22.78519 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 Br C C C C C C C C C C C C H H H H H H H H H H H -0.042838 0.486707 0.373653 0.377613 -0.511894 -0.603300 -0.399987 -0.417309 -0.420245 -0.404671 -0.671492 -0.241476 -0.240892 0.240308 0.240526 0.244141 0.235650 0.237132 0.239568 0.238643 0.290560 0.290584 0.229572 0.229445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br C C C C C C C C C C C C -0.042838 0.486707 0.373653 0.377613 -0.031061 -0.359159 -0.164337 -0.180176 -0.180676 -0.166028 -0.090348 -0.011904 -0.011447 0.00000 1.11506645e+00 1.23874356e-01 -6.03018534e-02 2.52532197e+02 -1.09365910e+01 1.33268443e+02 -1.91966798e+01 -4.04103683e+00 6.93827194e+01 -9.5555 -0.0004 -0.0003 0.0002 1.9424 8.0927 31.4646 52.2875 74.9641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6035 52.2507 74.8867 149.7181 169.8440 181.4174 261.8486 312.4042 397.1655 403.3444 466.3483 479.3411 513.5497 517.7964 595.8617 622.6454 664.7040 727.9156 758.7422 761.1569 769.5847 787.5631 834.4738 871.6015 880.9441 917.5876 945.8247 960.0470 967.6305 978.1503 992.7529 1023.0092 1036.0553 1106.7426 1125.7951 1160.1921 1172.4041 1181.2006 1226.6911 1235.4975 1257.6644 1272.8316 1275.6896 1310.0119 1359.9588 1409.6857 1425.1903 1434.3523 1451.4804 1465.6888 1477.2102 1514.6428 1581.5844 1605.2576 1641.3193 3011.6073 3056.0957 3072.5290 3112.2073 3114.6658 3120.0551 3125.0306 3139.6829 3142.8870 3143.5859 3162.3324 4.9613 5.6180 2.3833 6.5419 6.6419 3.6348 2.9569 4.3377 3.1556 3.2761 5.4795 2.5324 6.5951 3.9161 4.9260 5.8486 3.3440 3.0638 3.7829 1.4707 1.1998 2.6915 1.3594 1.6400 3.2551 1.6756 3.1077 1.3689 1.6079 1.3942 1.3479 2.2708 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