Gaussian 09 GINC-KIMIK2035 CBGUSER 000013180 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.85079999999994 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24296.inp" -scrdir="/scratch/" chk=000013180.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013180 1 2 3 4 5 6 7 8 9 10 11 12 79 79 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 5 5 6 6 5 6 4 5 7 6 8 9 10 11 12 1.9445 1.9444 1.3415 1.49 1.0878 1.49 1.0878 1.0929 1.0931 1.0932 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 1 1 1 3 3 9 2 2 2 4 4 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 7 7 6 8 8 3 9 10 9 10 10 4 11 12 11 12 12 123.5336 119.0772 117.372 123.5291 119.1725 117.2881 108.4157 106.9624 106.8159 111.1698 113.51 109.6571 108.4023 106.7706 107.1333 113.4605 111.2102 109.5661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 4 7 7 7 3 3 3 8 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 8 6 8 1 9 10 1 9 10 2 11 12 2 11 12 178.8967 0.0996 0.4431 -178.354 122.3714 -120.3261 3.8583 -59.1505 58.152 -177.6636 118.3748 -0.0421 -124.0995 -62.8071 178.776 54.7186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 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 12 12 12 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= 1081 NPrTT= 4965 LenC2= 1077 LenP2D= 4085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00897 0.01712 0.01814 0.02971 0.05438 0.06851 0.07468 0.07495 0.14993 0.15990 0.16000 0.16000 0.16059 0.16094 0.16250 0.19400 0.21759 0.22001 0.22270 0.22826 0.33446 0.33816 0.34449 0.34486 0.34656 0.34836 0.35069 0.36642 0.57649 RFO step: Lambda=-7.24148556D-07. 1 2 3 0.00262585 0.00000459 0.00000000 0.00000911 0.00000815 0.00000815 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.90415 3.90470 2.57908 2.81420 2.07593 2.81405 2.07596 2.07819 2.07759 2.07760 2.07819 2.15119 2.09322 2.03877 2.15129 2.09309 2.03881 1.92085 1.78830 1.82526 1.98505 1.98364 1.94327 1.92070 1.82508 1.78794 1.98380 1.98524 1.94350 3.09787 -0.04153 -0.04141 3.10238 1.95132 -2.33699 -0.08901 -1.19252 0.80235 3.05034 1.95426 -0.08585 -2.33448 -1.18947 3.05361 0.80498 -0.00016 -0.00022 -0.00001 0.00016 0.00004 0.00019 0.00004 0.00004 0.00003 0.00003 0.00005 0.00008 -0.00002 -0.00006 0.00008 -0.00001 -0.00006 0.00001 0.00007 0.00005 -0.00005 -0.00005 -0.00001 0.00000 0.00007 0.00008 -0.00006 -0.00005 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00005 -0.00006 -0.00003 0.00003 -0.00007 -0.00002 -0.00007 0.00005 -0.00004 -0.00009 0.00004 -0.00093 -0.00120 0.00012 0.00076 0.00014 0.00078 0.00014 0.00016 0.00009 0.00013 0.00018 0.00078 -0.00051 -0.00027 0.00074 -0.00043 -0.00030 -0.00005 0.00165 0.00069 -0.00049 -0.00056 -0.00092 -0.00008 0.00086 0.00179 -0.00063 -0.00056 -0.00102 0.00183 0.00129 0.00142 0.00087 -0.00172 0.00000 -0.00219 -0.00132 0.00040 -0.00178 -0.00232 -0.00293 -0.00047 -0.00179 -0.00241 0.00005 -0.00081 -0.00103 -0.00022 -0.00009 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00016 0.00028 -0.00012 -0.00016 0.00028 -0.00013 0.00028 -0.00020 0.00027 -0.00025 -0.00008 0.00003 0.00030 0.00032 -0.00009 -0.00015 -0.00028 -0.00002 -0.00127 -0.00009 -0.00008 0.00111 -0.00076 -0.00098 -0.00123 -0.00192 -0.00214 -0.00239 -0.00125 -0.00176 -0.00133 -0.00239 -0.00291 -0.00248 -0.00173 -0.00223 -0.00010 0.00067 0.00015 0.00080 0.00014 0.00014 0.00012 0.00013 0.00016 0.00061 -0.00023 -0.00038 0.00058 -0.00016 -0.00043 0.00022 0.00145 0.00095 -0.00072 -0.00063 -0.00086 0.00022 0.00117 0.00171 -0.00077 -0.00083 -0.00102 0.00056 0.00120 0.00134 0.00198 -0.00248 -0.00097 -0.00343 -0.00323 -0.00172 -0.00418 -0.00356 -0.00470 -0.00179 -0.00418 -0.00532 -0.00241 3.90242 3.90247 2.57898 2.81487 2.07608 2.81485 2.07610 2.07833 2.07771 2.07774 2.07835 2.15180 2.09299 2.03839 2.15187 2.09293 2.03838 1.92107 1.78975 1.82621 1.98433 1.98301 1.94240 1.92092 1.82625 1.78964 1.98303 1.98441 1.94248 3.09843 -0.04032 -0.04007 3.10436 1.94884 -2.33797 -0.09245 -1.19575 0.80063 3.04615 1.95070 -0.09055 -2.33627 -1.19365 3.04829 0.80256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000071 0.007318 0.002626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462690e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 5 5 6 6 5 6 4 5 7 6 8 9 10 11 12 2.066 2.0663 1.3648 1.4892 1.0985 1.4891 1.0985 1.0997 1.0994 1.0994 1.0997 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 4 4 5 3 3 6 1 1 1 3 3 9 2 2 2 4 4 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 7 7 6 8 8 3 9 10 9 10 10 4 11 12 11 12 12 123.254 119.9327 116.8132 123.2597 119.9251 116.815 110.0565 102.4621 104.5797 113.7349 113.6543 111.3411 110.0482 104.5695 102.4413 113.6633 113.7461 111.3541 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 5 5 7 7 4 4 4 7 7 7 3 3 3 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 6 8 1 9 10 1 9 10 2 11 12 2 11 177.4949 -2.3792 -2.3727 177.7532 111.8023 -133.8999 -5.1001 -68.3263 45.9715 174.7714 111.9708 -4.9188 -133.7559 -68.1514 174.9589 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 5.792038 0.000000 2.798527 3.835158 0.000000 3.867737 2.798207 1.341502 0.000000 1.944490 5.048144 1.490013 2.495637 0.000000 5.072704 1.944382 2.495587 1.490016 3.885389 0.000000 3.048293 4.113601 1.087777 2.097915 2.212188 2.708906 0.000000 4.169048 3.079218 2.098956 1.087814 2.710663 2.211266 3.061549 0.000000 2.493097 5.913424 2.142616 3.214769 1.092922 4.509628 2.572985 3.471669 0.000000 2.491118 5.129352 2.171263 2.670602 1.093082 4.159641 3.123951 2.425544 1.786909 0.000000 5.151071 2.490479 2.668742 2.170793 4.157739 1.093240 2.420670 3.123240 4.669716 4.677687 0.000000 5.945604 2.495320 3.234735 2.142994 4.524349 1.092758 3.502684 2.553158 5.012412 4.686436 1.785904 0.000000 4.1199976 0.3476874 0.3272035 -0.77492 -0.72146 -0.65245 -0.58856 -0.52864 -0.44444 -0.44238 -0.40480 -0.39261 -0.36796 -0.35426 -0.34245 -0.26100 -0.25107 -0.24552 -0.24497 -0.23491 -0.07512 -0.03228 -0.00750 0.02473 0.03970 0.04493 0.04886 0.05767 0.06393 0.10542 0.12272 0.13939 0.14803 0.15466 0.15888 0.17768 0.23712 0.25314 0.25467 0.27636 0.28925 0.30922 0.32727 0.34389 0.38459 0.38609 0.39190 0.41328 0.42010 0.44635 0.45447 0.46560 0.46793 0.50142 0.55729 0.58557 0.65985 0.87067 0.90823 0.92379 1.01130 1.04971 1.09064 1.17480 1.28436 1.31381 5.97552 6.55668 22.35072 22.53385 22.58024 22.70103 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 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 -9.95855 -9.95832 -9.92915 -9.92854 -0.79242 -0.77492 -0.72146 -0.65245 -0.58856 -0.52864 -0.44444 -0.44238 -0.40480 -0.39261 -0.36796 -0.35426 -0.34245 -0.26100 -0.25107 -0.24552 -0.24497 -0.23491 -0.07512 -0.03228 -0.00750 0.02473 0.03970 0.04493 0.04886 0.05767 0.06393 0.10542 0.12272 0.13939 0.14803 0.15466 0.15888 0.17768 0.23712 0.25314 0.25467 0.27636 0.28925 0.30922 0.32727 0.34389 0.38459 0.38609 0.39190 0.41328 0.42010 0.44635 0.45447 0.46560 0.46793 0.50142 0.55729 0.58557 0.65985 0.87067 0.90823 0.92379 1.01130 1.04971 1.09064 1.17480 1.28436 1.31381 5.97552 6.55668 22.35072 22.53385 22.58024 22.70103 -0.00005 -0.00014 -0.00039 0.00006 0.23832 -0.32409 0.30836 -0.27647 -0.18167 -0.02306 -0.00733 0.03790 0.07986 -0.04587 0.08524 0.06949 0.00362 0.00547 -0.00020 -0.00222 -0.00060 -0.01294 0.11243 -0.13329 0.06615 0.01811 -0.01470 0.05350 -0.00168 -0.00724 0.05210 0.05195 -0.00799 0.00657 0.03516 0.01653 0.03548 -0.01051 0.03156 0.03587 0.00792 -0.00678 -0.02397 0.01424 -0.04007 -0.02447 0.04522 0.10466 0.05145 0.09473 -0.02347 -0.03351 0.01797 0.01730 0.02605 -0.01525 -0.02485 -0.04531 0.10257 0.01226 0.05854 -0.06109 0.03860 -0.00361 0.00446 -0.03181 0.02053 0.04427 -1.47269 -1.61489 0.03943 -0.00047 -0.00412 -0.01184 0.00241 0.00043 0.00100 -0.00011 0.12752 -0.18743 0.20283 -0.20904 -0.15768 -0.02230 -0.00575 0.04597 0.09630 -0.05653 0.11007 0.09835 0.01380 0.00152 0.00894 -0.00842 0.00149 -0.02902 0.27435 -0.38867 0.25440 0.06396 -0.07864 0.18253 -0.01288 -0.15612 0.23122 0.18472 -0.08999 0.05652 0.17859 -0.01690 0.09316 -0.04986 0.03540 0.52667 -0.33911 -0.04948 0.11037 0.19130 -0.25096 0.10846 -0.11946 0.62418 0.49482 0.34410 0.08939 -0.06544 0.02868 0.12164 0.02829 0.22363 -0.07221 -0.12924 0.27360 0.20640 0.29754 -0.41045 0.08904 0.10701 0.05408 -0.11760 0.04673 0.13324 2.29201 2.53925 -0.10608 -0.05929 -0.05173 -0.00224 0.00041 -0.00004 -0.00011 0.00012 0.03550 -0.04028 0.01376 0.01849 0.02644 -0.00806 0.02496 0.03319 -0.18055 0.07737 -0.18443 -0.07320 -0.04652 -0.08050 0.33042 -0.28876 0.24497 -0.34382 0.19810 -0.12912 0.04708 -0.00996 0.06074 -0.07496 -0.04076 -0.13926 0.16024 0.03646 -0.02323 0.01221 -0.01166 -0.03662 -0.07022 -0.02567 -0.09510 -0.02703 0.02373 0.02826 -0.04040 -0.03624 0.02977 0.06816 0.19868 -0.17585 -0.12756 -0.26024 -0.06652 0.26645 0.34855 -0.21383 -0.77626 0.73548 -0.06682 -0.04340 0.12124 0.15215 0.11177 -0.19019 0.10461 0.08708 0.03517 -0.10539 0.06285 0.14258 -0.05952 -0.05388 -0.00115 -0.01308 -0.01337 -0.01191 0.00050 0.00001 -0.00007 0.00006 0.05241 -0.06422 0.03296 0.02057 0.06222 0.02020 0.02318 -0.09289 -0.10268 0.05984 -0.26875 -0.28855 -0.04011 0.12399 -0.11647 0.28644 -0.26176 -0.03537 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0.04692 0.05772 -0.04900 -0.02929 0.01421 -0.00620 -0.00195 -0.02515 0.00673 -0.01399 -0.02337 0.01779 -0.00364 -0.06340 0.03646 0.04764 0.07737 -0.00756 -0.07950 -0.08941 0.11630 -0.03332 0.02236 0.01184 -0.06017 -0.05219 0.03952 -0.02337 0.03427 0.07621 0.05054 0.02104 0.03523 0.04170 0.01429 -0.00837 0.02736 -0.01740 -0.03530 -0.09268 0.13640 -0.15959 -0.31535 0.07125 0.63007 0.41935 -0.80095 -0.94544 0.23167 -0.15806 0.08309 0.00850 0.01613 0.00433 0.01317 0.00510 0.00354 0.00093 0.00019 0.00150 -0.01525 0.00454 0.00275 0.00991 0.02854 0.04268 -0.04564 0.00467 0.00514 0.05117 0.07154 0.05843 0.09895 -0.05096 0.05782 0.10672 -0.09198 -0.02965 0.04376 -0.02196 0.00328 -0.34494 -0.00369 -0.09295 -0.15173 0.14545 -0.21101 -0.74240 -0.26642 0.72978 0.82308 0.03151 -1.22222 -1.16253 0.77868 -0.38114 0.39863 0.35268 -1.64700 -0.22785 0.02184 -1.27058 0.10594 0.83886 -0.57076 0.19012 0.08406 0.59269 -0.04542 -0.04404 0.33089 0.00916 -0.34399 0.28930 0.15741 0.95607 0.93247 -1.08064 -0.84370 -0.79409 1.87367 1.52532 0.01714 1.18744 -0.03540 0.29887 -0.07851 -0.05887 -0.11729 -0.09186 -0.00020 -0.00031 -0.00020 0.00005 0.04401 0.04244 -0.00717 -0.06760 0.09582 -0.09675 -0.14367 0.02691 -0.00132 -0.13360 -0.12139 0.05862 0.09738 -0.03367 -0.04589 -0.05548 -0.05536 -0.02332 -0.01063 -0.00713 -0.00365 0.02366 0.00715 0.00979 -0.02399 -0.01635 -0.00496 0.06207 0.04489 -0.04476 -0.08175 0.02690 -0.07545 -0.08477 0.11220 -0.02586 -0.04294 0.00929 0.05859 0.05405 -0.03885 -0.02196 -0.04041 -0.08407 0.03237 0.02078 -0.03501 -0.04003 -0.01473 -0.00382 -0.02796 -0.01739 -0.03682 0.09180 0.13777 0.15413 0.32047 0.07218 0.61419 -0.40861 -0.83902 0.92254 0.22493 0.18563 0.08674 -0.00362 0.01605 -0.00427 0.01311 -0.00529 0.00082 0.00356 0.00055 -0.00143 -0.01521 -0.00481 0.00251 -0.00992 0.02795 -0.04257 -0.04343 0.01035 0.01553 -0.04692 -0.07980 0.05327 0.09578 -0.05162 -0.05686 -0.10014 -0.10471 -0.02338 -0.02926 -0.02430 -0.03179 0.33725 0.01037 0.06690 -0.16140 -0.13283 -0.21999 0.75264 -0.15131 -0.76588 -0.87120 0.26487 -1.19517 -1.10451 0.72422 -0.26208 -0.57604 0.36089 1.69250 0.26793 0.09235 -1.18209 -0.56278 -0.54441 -0.67746 0.19578 -0.04713 -0.62480 0.01634 -0.03265 -0.29246 -0.00711 -0.34025 -0.29851 0.15917 -0.95795 -0.94462 -1.08718 -0.80997 0.73949 1.94333 -1.48486 0.13812 -1.15529 -0.04486 -0.30692 -0.07851 0.05857 -0.11729 0.09233 -0.00010 -0.00037 -0.00021 -0.00020 0.04217 0.04406 -0.00267 -0.07226 0.11010 -0.03381 0.08645 0.13479 0.12859 0.13264 -0.01170 -0.05457 -0.02572 -0.07640 -0.02342 0.05978 0.08423 0.02667 0.03858 -0.02562 -0.06380 -0.00595 0.00665 0.00765 0.01199 -0.01068 -0.00842 0.01146 -0.04598 0.03801 -0.01156 -0.10857 -0.05978 0.07797 0.00747 -0.02934 -0.04710 -0.06639 -0.00432 -0.00887 0.06925 0.02586 0.06153 -0.05268 0.03430 0.04600 -0.09173 -0.03650 -0.00754 0.00511 0.02165 -0.08966 -0.05945 0.03621 0.14319 0.18281 -0.03487 0.19641 0.69913 0.86948 0.70733 0.47679 0.34690 -0.32416 0.09624 -0.05804 0.01583 -0.01299 0.01114 0.00438 0.00040 0.00386 0.00040 0.00057 -0.01717 -0.00965 -0.00657 -0.01207 0.01908 -0.01459 0.02599 0.05414 0.07715 0.08333 -0.02997 -0.01209 0.00121 -0.09565 -0.02719 0.10421 0.14124 0.04167 0.05880 -0.11323 -0.14096 -0.00305 0.16902 0.41978 0.12394 -0.14123 -0.17294 0.17441 -0.47989 0.39721 -0.15613 -1.51958 -1.35449 1.17944 0.03844 0.05982 -0.00230 -0.76477 -0.56983 0.08970 0.42392 1.11202 0.43711 -0.49166 0.12328 0.15465 -0.67653 -0.23215 -0.16781 -0.04945 0.10010 -0.40499 -0.11982 0.46577 0.22880 -0.68341 -0.57828 -1.27569 -0.98480 -1.87092 -1.56952 -0.41056 -0.34374 0.37751 -0.21126 0.04360 -0.07370 0.10749 -0.11289 0.01487 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21319 0.76706 1.25946 1.07244 1.33199 0.45290 0.27585 0.52942 0.02427 0.02244 0.02197 1.21327 0.76690 1.26647 1.06573 1.33127 0.45895 0.27068 0.52799 0.02472 0.02247 0.02208 1.17445 0.81413 0.76293 0.43203 0.90173 0.75904 0.93504 -0.04530 0.23576 0.10442 1.17445 0.81414 0.76238 0.43374 0.90136 0.76023 0.93495 -0.04334 0.23721 0.10420 1.17433 0.81416 0.72590 0.84251 0.87970 0.82154 0.94868 0.15795 0.16546 0.25640 1.17433 0.81416 0.72585 0.84210 0.88312 0.81882 0.94782 0.16000 0.16542 0.25732 0.51739 0.22923 0.51759 0.23031 0.51139 0.19358 0.51288 0.19930 0.51290 0.19925 0.51161 0.19391 0.0120 3.1603 0.0045 3.1603 -62.9576 -55.7954 -52.7023 0.0753 1.8274 -0.0984 -5.8058 1.3564 4.4494 0.0753 1.8274 -0.0984 0.7338 50.5043 0.1002 0.1387 33.6728 0.1099 0.1864 20.5000 -0.1175 3.0674 -2050.7381 -316.5292 -114.2345 2.3595 20.2395 0.4349 0.1185 28.1109 -0.2398 -345.1591 -346.2254 -76.6083 -0.0465 -2.1799 0.3132 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 5.797602 0.000000 2.931949 3.925110 0.000000 3.923485 2.932006 1.364789 0.000000 2.065988 5.156602 1.489208 2.511849 0.000000 5.155465 2.066280 2.511849 1.489132 3.897232 0.000000 3.252043 4.149291 1.098537 2.136739 2.213690 2.745703 0.000000 4.146197 3.250384 2.136668 1.098549 2.745510 2.213652 3.111359 0.000000 2.541316 6.070389 2.178424 3.330630 1.099729 4.605619 2.548516 3.648116 0.000000 2.573043 5.330827 2.177210 2.683754 1.099415 4.169299 3.134731 2.456734 1.816071 0.000000 5.329954 2.573161 2.683834 2.177256 4.169530 1.099421 2.456862 3.134873 4.713289 4.685125 0.000000 6.069030 2.541266 3.330107 2.178491 4.605245 1.099730 3.647294 2.549386 5.248169 4.712590 1.816218 0.000000 3.4436187 0.3465217 0.3201235 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= 74 74 74 74 74 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1081 NPrTT= 4965 LenC2= 1076 LenP2D= 4071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 74 RedAO= T EigKep= 3.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -182.424094176361 -182.448036366477 -0.023942190116 -182.529405428242 -0.081369061766 -182.530189651220 -0.000784222978 -182.530432830657 -0.000243179437 -182.530448749696 -0.000015919039 -182.530453347103 -0.000004597406 -182.530453415935 -0.000000068832 -182.530453421624 -0.000000005689 -182.530453421709 -0.000000000085 -182.530453421752 -0.000000000043 -182.530453421751 0.000000000001 -182.530453422 12 1.641842320445e+02 -7.687995829394e+02 2.441839915369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782072. IVT= 35890 IEndB= 35890 NGot= 939524096 MDV= 935636507 LenX= 935636507 LenY= 935630590 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.73815225e-03 1.24333893e+00 1.75699574e-03 1 2 3 4 5 6 7 8 9 10 11 12 35 35 6 6 6 6 1 1 1 1 1 1 -0.019475880 -0.024524531 0.007072382 0.019287033 -0.024897680 -0.007464754 -0.007537219 0.003791652 0.002816557 0.007982492 0.003949844 -0.002919982 0.012552624 0.017667348 -0.002297044 -0.012873648 0.018544729 0.003004264 -0.002912856 -0.001422965 0.007389637 0.002800620 -0.001331477 -0.007458667 -0.005759119 0.003361324 0.001513765 0.002531421 0.000984427 -0.004450264 -0.002456964 0.000724115 0.004381817 0.005861497 0.003153215 -0.001587710 0.024897680 0.009882482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -182.538715758817 -182.538958794701 -0.000243035884 -182.538960705451 -0.000001910750 -182.538960789292 -0.000000083840 -182.538961203156 -0.000000413864 -182.538961223987 -0.000000020831 -182.538961224726 -0.000000000739 -182.538961224819 -0.000000000093 -182.538961224824 -0.000000000005 -182.538961224824 0.000000000000 -182.538961225 10 1.638560281393e+02 -7.613621189405e+02 2.406464518529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782072. IVT= 35890 IEndB= 35890 NGot= 939524096 MDV= 935636507 LenX= 935636507 LenY= 935630590 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= 2775 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 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 -9.969043 -9.969018 -9.943023 -9.942548 -0.780957 -0.754472 -0.716906 -0.661302 -0.593151 -0.530852 -0.446964 -0.446113 -0.394428 -0.387528 -0.357484 -0.356669 -0.347721 -0.260788 -0.248797 -0.244796 -0.244752 -0.238868 -0.107667 -0.055243 -0.015982 0.026100 0.038893 0.043880 0.050917 0.054545 0.057701 0.101845 0.116148 0.129484 0.138636 0.151865 0.157683 0.173080 0.235385 0.254263 0.262276 0.270101 0.277706 0.304750 0.324213 0.352443 0.379255 0.381034 0.397234 0.401678 0.419238 0.449549 0.458369 0.465243 0.470920 0.508816 0.549901 0.552421 0.644688 0.863930 0.887274 0.916715 0.989399 1.057005 1.082344 1.153443 1.257410 1.279319 5.740065 6.094785 22.334439 22.511274 22.566479 22.674707 15.958258 15.958437 15.956063 15.957076 1.242286 0.820102 0.885925 1.172102 1.404516 1.166624 1.097064 1.040461 1.051163 1.067953 0.915053 1.135392 1.127727 0.947604 0.715753 0.720568 0.715825 0.872061 1.277839 1.333232 1.300460 0.350006 0.317505 0.479080 0.287053 0.295463 0.450142 0.746266 0.929241 1.049089 1.272621 1.092512 1.010833 1.234620 1.238931 1.147765 1.384239 1.209946 0.827465 1.602882 1.472306 1.244098 1.338898 1.726852 1.709930 1.582794 1.036602 1.369657 1.064650 1.040495 1.053766 1.188378 3.233980 2.194648 2.126057 3.018745 3.023699 3.022182 2.701969 2.600747 2.604839 2.518878 2.729068 2.713169 2.863737 2.957026 57.392098 57.402738 57.381393 57.388928 1.638560281393D+02 PT227S 2017-04-21T02:20:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br C C C C H H H H H H 0.029003 0.029455 -0.074231 -0.079302 -0.786631 -0.788943 0.253384 0.252097 0.295036 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0.67225 -1.10394 -0.24151 -0.23046 0.79841 0.69968 0.22665 0.15327 -0.15450 0.12547 0.19367 0.32637 0.58854 -0.26173 -0.09780 0.63301 0.58153 -1.18067 -1.11311 1.91636 -1.51057 0.50950 0.30421 -0.38621 -0.15259 0.01148 -0.06937 -0.09946 -0.11566 0.01112 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21597 0.76656 1.26212 1.02712 1.35097 0.48560 0.27651 0.56532 0.02597 0.02190 0.02615 1.21597 0.76656 1.26228 1.02932 1.34859 0.48582 0.27845 0.56334 0.02596 0.02200 0.02606 1.17449 0.81416 0.76484 0.45070 0.89594 0.74519 0.93438 -0.04857 0.23064 0.08953 1.17449 0.81416 0.76486 0.45062 0.89601 0.74489 0.93462 -0.04880 0.23100 0.08911 1.17445 0.81416 0.73071 0.83821 0.88338 0.75350 0.95656 0.15992 0.17584 0.25488 1.17445 0.81416 0.73074 0.83821 0.88352 0.75506 0.95478 0.15997 0.17686 0.25380 0.51223 0.24287 0.51221 0.24283 0.50803 0.20005 0.50983 0.21004 0.50982 0.21007 0.50802 0.20002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br C C C C H H H H H H -0.024204 -0.024349 -0.051300 -0.050957 -0.741633 -0.741532 0.244898 0.244956 0.291920 0.280129 0.280107 0.291966 0.00000 4.11896665e-04 1.48368515e+00 1.71213400e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 3.7712 0.0435 3.7714 -63.6649 -56.5348 -53.0341 0.0116 0.5102 -0.0491 -5.9203 1.2098 4.7105 0.0116 0.5102 -0.0491 -0.6942 61.3029 1.4624 -0.2920 42.4062 0.7148 -0.1468 26.3863 0.2952 2.2652 -2083.3656 -386.7779 -109.3229 1.4907 -35.9108 1.2330 -1.5782 -23.9402 -2.0935 -361.3288 -353.9440 -89.2313 -0.2183 -15.5224 0.1681 0 -182.5389612 3.935E-9 1.488E-4 -4.4016199,0.8994576,3.5021623,0.0085996,0.3792989,-0.036529 C01 [X(C4H6Br2)] 0.0004119 1.4836851 0.0171213 @ 0.000091709 0.000132305 -0.000018035 -0.000125221 0.000172211 0.000031893 0.000156260 -0.000035287 -0.000096094 -0.000190406 -0.000017627 0.000082708 -0.000316570 -0.000359758 0.000045870 0.000391052 -0.000445611 -0.000052969 -0.000012390 0.000065610 0.000042250 0.000017974 0.000074241 -0.000039556 0.000021189 0.000091614 -0.000002452 0.000027757 0.000097950 -0.000012902 -0.000034526 0.000122315 0.000014602 -0.000026828 0.000102037 0.000004685 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000013180 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.85079999999994 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30282.inp" -scrdir="/scratch/" chk=000013180-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 000013180 1 2 3 4 5 6 7 8 9 10 11 12 79 79 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 (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| 0.000447 0.000151 0.012705 0.004628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.025835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 174.3206796772 74 158 74 22 22 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 5.797602 0.000000 2.931949 3.925110 0.000000 3.923485 2.932006 1.364788 0.000000 2.065988 5.156602 1.489208 2.511849 0.000000 5.155465 2.066281 2.511849 1.489132 3.897232 0.000000 3.252043 4.149291 1.098538 2.136738 2.213691 2.745703 0.000000 4.146196 3.250385 2.136668 1.098550 2.745510 2.213653 3.111359 0.000000 2.541316 6.070389 2.178424 3.330630 1.099729 4.605619 2.548517 3.648115 0.000000 2.573043 5.330827 2.177210 2.683754 1.099415 4.169299 3.134731 2.456734 1.816071 0.000000 5.329954 2.573160 2.683834 2.177255 4.169530 1.099420 2.456862 3.134873 4.713289 4.685126 0.000000 6.069029 2.541266 3.330107 2.178491 4.605245 1.099730 3.647294 2.549387 5.248169 4.712590 1.816218 0.000000 C4H6Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 207.85079999999994 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12BrBrC3C3CCHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 3.4436182 0.3465217 0.3201235 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= 1081 NPrTT= 4965 LenC2= 1076 LenP2D= 4071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 74 RedAO= T EigKep= 3.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -182.449181219786 -182.462295858767 -0.013114638982 -182.537031348979 -0.074735490212 -182.538533278037 -0.001501929058 -182.538941628139 -0.000408350102 -182.538966070503 -0.000024442364 -182.538966939149 -0.000000868646 -182.538966943221 -0.000000004072 -182.538966950891 -0.000000007670 -182.538966951092 -0.000000000201 -182.538966951105 -0.000000000013 -182.538966951105 0.000000000000 -182.538966951 12 1.638560200327e+02 -7.613620968982e+02 2.406464302372e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782192. IVT= 36010 IEndB= 36010 NGot= 939524096 MDV= 935636387 LenX= 935636387 LenY= 935630470 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523898 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4748258. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 2.93D-15 2.56D-09 XBig12= 2.90D+02 1.22D+01. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.93D-15 2.56D-09 XBig12= 6.03D+01 1.61D+00. 36 vectors produced by pass 2 Test12= 2.93D-15 2.56D-09 XBig12= 2.19D-01 1.08D-01. 36 vectors produced by pass 3 Test12= 2.93D-15 2.56D-09 XBig12= 4.75D-05 1.38D-03. 22 vectors produced by pass 4 Test12= 2.93D-15 2.56D-09 XBig12= 2.22D-09 8.18D-06. 3 vectors produced by pass 5 Test12= 2.93D-15 2.56D-09 XBig12= 4.47D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 170 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.521 0.025 74.510 -6.595 -0.010 44.559 208.309 0.062 136.886 -27.048 -0.018 72.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158S 2017-04-21T02:21:19.000+02:00 -9.96904 -9.96902 -9.94302 -9.94255 -0.78096 -0.75447 -0.71691 -0.66130 -0.59315 -0.53085 -0.44696 -0.44611 -0.39443 -0.38753 -0.35749 -0.35667 -0.34772 -0.26079 -0.24880 -0.24480 -0.24475 -0.23887 -0.10767 -0.05524 -0.01598 0.02610 0.03890 0.04388 0.05092 0.05454 0.05771 0.10184 0.11615 0.12948 0.13863 0.15186 0.15768 0.17308 0.23538 0.25426 0.26227 0.27010 0.27771 0.30475 0.32421 0.35244 0.37926 0.38103 0.39724 0.40167 0.41924 0.44954 0.45836 0.46523 0.47091 0.50881 0.54990 0.55242 0.64469 0.86393 0.88727 0.91672 0.98940 1.05700 1.08234 1.15344 1.25741 1.27932 5.74007 6.09479 22.33444 22.51127 22.56648 22.67471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br C C C C H H H H H H -0.024197 -0.024352 -0.051304 -0.050956 -0.741641 -0.741525 0.244900 0.244953 0.291923 0.280129 0.280106 0.291965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br C C C C -0.024197 -0.024352 0.193596 0.193998 -0.169590 -0.169455 0.00000 4.83673869e-04 1.48378288e+00 2.25180026e-04 1.23521374e+02 2.49565392e-02 7.45100161e+01 -6.59461584e+00 -1.04575626e-02 4.45589396e+01 -2.7453 -2.5269 -0.0004 -0.0002 0.0002 13.4208 32.4085 91.1204 130.4848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4079 91.1201 130.4549 209.5107 264.2008 301.4647 490.1649 511.1595 576.1556 844.4635 844.7098 888.2956 967.9306 1051.4561 1092.6339 1117.3694 1180.9685 1199.6053 1210.9075 1298.2060 1312.7073 1449.1512 1452.4963 1656.5749 3062.6829 3063.2725 3114.2949 3121.0249 3152.2113 3153.8172 18.2513 3.0247 4.2573 2.1785 7.5018 2.7976 2.6705 4.3143 5.2806 1.5956 1.5249 1.5846 1.1258 1.4174 1.0657 3.8728 1.6026 1.1425 1.1649 1.2691 1.2644 1.1225 1.1413 5.8884 1.0567 1.0569 1.0959 1.0896 1.1117 1.1087 0.0113 0.0148 0.0427 0.0563 0.3085 0.1498 0.3780 0.6642 1.0328 0.6704 0.6411 0.7367 0.6214 0.9232 0.7496 2.8489 1.3169 0.9687 1.0064 1.2602 1.2837 1.3889 1.4186 9.5208 5.8401 5.8430 6.2625 6.2531 6.5083 6.4972 0.1473 0.6717 1.4765 15.3556 1.5950 22.7282 2.5042 44.7163 46.8723 2.3072 5.0456 4.5074 47.6822 12.7159 0.9321 50.5638 1.9973 26.8813 28.3432 0.3674 15.6043 5.2862 10.9702 0.1010 10.6648 19.4215 0.3313 12.7262 0.6127 15.6755 35 35 6 6 6 6 1 1 1 1 1 1 0.30 0.06 -0.03 -0.30 0.06 0.03 0.03 -0.23 0.05 -0.03 -0.23 -0.05 -0.02 -0.15 0.15 0.02 -0.15 -0.15 0.12 -0.22 0.04 -0.12 -0.22 -0.04 -0.10 0.02 0.31 -0.12 -0.30 0.16 0.12 -0.30 -0.16 0.10 0.02 -0.31 0.04 0.00 0.04 -0.04 0.00 -0.04 -0.04 -0.04 -0.07 0.04 -0.04 0.07 0.04 0.05 -0.24 -0.03 0.05 0.24 -0.19 -0.05 -0.07 0.19 -0.05 0.07 -0.02 -0.04 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