Gaussian 09 GINC-KIMIK2031 CBGUSER 000015221 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 367.6587999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30413.inp" -scrdir="/scratch/" chk=000015221.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 000015221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 79 79 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 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 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 1 2 3 4 5 5 5 6 6 7 7 8 8 5 6 7 8 6 7 9 8 10 11 12 13 14 1.9792 1.9793 1.9552 1.9552 1.5388 1.5246 1.0964 1.5247 1.0962 1.0937 1.0936 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 11 4 4 4 6 6 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14 107.1405 109.0205 102.7941 114.7446 110.8217 111.5197 107.1556 108.9963 102.7382 114.7496 110.6748 111.7143 110.9192 106.1638 104.2617 113.803 111.771 109.3511 110.9158 103.7296 106.5179 111.766 113.9871 109.3059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 5 5 5 10 10 10 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 8 10 2 8 10 2 8 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 -150.8039 88.0359 -39.5107 88.0194 -33.1408 -160.6874 -39.3827 -160.5428 71.9106 75.9652 -43.6619 -168.1442 -163.8935 76.4794 -48.0029 -36.8473 -156.4743 79.0433 80.2437 -164.5306 -39.9679 -159.6099 -44.3842 80.1784 -32.5928 82.6329 -152.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 1596 NPrTT= 6912 LenC2= 1594 LenP2D= 5824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 5.26D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00475 0.00778 0.03801 0.03873 0.04946 0.05223 0.05411 0.05469 0.05750 0.05952 0.09511 0.10026 0.13751 0.14874 0.15608 0.15796 0.15994 0.15998 0.16000 0.17168 0.17673 0.17829 0.22096 0.22330 0.23105 0.23766 0.28689 0.29727 0.29931 0.33933 0.34095 0.34316 0.34391 0.34396 0.34420 RFO step: Lambda=-1.22558800D-06. 1 2 3 0.00245111 0.00000376 0.00000000 0.00000268 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.87398 3.87522 3.80622 3.80661 2.92274 2.88770 2.07979 2.88801 2.07981 2.07800 2.08340 2.08328 2.07803 1.86422 1.92679 1.79803 2.00508 1.91071 1.94596 1.86487 1.92562 1.79739 2.00560 1.91068 1.94649 1.95259 1.84462 1.83120 1.97436 1.91638 1.93866 1.95210 1.83123 1.84440 1.91693 1.97433 1.93880 -2.86363 1.27724 -0.92877 1.27656 -0.86576 -3.07176 -0.92834 -3.07065 1.00652 1.24574 -0.83518 -3.01168 -2.92841 1.27385 -0.90265 -0.74177 -2.82269 1.28400 1.24896 -3.00838 -0.83130 -2.92486 -0.89902 1.27806 -0.73738 1.28847 -2.81764 0.00027 0.00018 -0.00015 -0.00019 0.00023 -0.00023 -0.00007 -0.00028 -0.00007 -0.00002 0.00009 0.00012 -0.00003 -0.00005 -0.00004 0.00000 0.00007 0.00005 -0.00004 -0.00009 0.00003 0.00000 0.00003 0.00008 -0.00005 0.00000 -0.00004 -0.00003 0.00004 0.00008 -0.00006 0.00005 -0.00004 -0.00005 0.00006 0.00002 -0.00005 -0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 0.00001 0.00000 -0.00006 -0.00003 -0.00005 0.00003 0.00006 0.00004 0.00000 0.00002 0.00002 -0.00007 -0.00006 -0.00006 0.00001 0.00003 0.00003 0.00008 0.00007 0.00002 0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00011 -0.00007 0.00002 -0.00004 -0.00004 0.00006 0.00013 -0.00008 0.00002 -0.00005 0.00005 0.00007 -0.00002 -0.00004 -0.00002 -0.00004 0.00007 -0.00004 0.00009 -0.00004 -0.00004 -0.00005 -0.00040 -0.00038 -0.00026 -0.00037 -0.00035 -0.00024 -0.00027 -0.00025 -0.00014 0.00042 0.00032 0.00042 0.00036 0.00025 0.00036 0.00029 0.00019 0.00029 0.00055 0.00052 0.00041 0.00048 0.00045 0.00033 0.00039 0.00036 0.00025 0.00239 0.00170 -0.00065 -0.00095 0.00075 -0.00096 -0.00021 -0.00115 -0.00020 -0.00010 0.00019 0.00029 -0.00013 -0.00076 -0.00057 -0.00086 0.00062 0.00085 0.00049 -0.00107 -0.00011 -0.00048 0.00034 0.00085 0.00032 0.00002 -0.00039 -0.00014 0.00008 0.00045 -0.00006 0.00035 -0.00022 -0.00029 0.00021 0.00003 -0.00012 -0.00275 -0.00203 -0.00344 -0.00186 -0.00114 -0.00256 -0.00372 -0.00300 -0.00442 -0.00102 -0.00058 -0.00090 -0.00200 -0.00156 -0.00189 0.00009 0.00053 0.00020 -0.00258 -0.00251 -0.00247 -0.00383 -0.00375 -0.00372 -0.00211 -0.00203 -0.00200 0.00247 0.00177 -0.00063 -0.00092 0.00071 -0.00100 -0.00022 -0.00120 -0.00021 -0.00011 0.00019 0.00029 -0.00015 -0.00079 -0.00053 -0.00075 0.00055 0.00087 0.00045 -0.00111 -0.00006 -0.00036 0.00026 0.00087 0.00027 0.00007 -0.00032 -0.00016 0.00004 0.00043 -0.00010 0.00042 -0.00025 -0.00020 0.00018 -0.00001 -0.00016 -0.00314 -0.00240 -0.00370 -0.00223 -0.00149 -0.00279 -0.00400 -0.00326 -0.00456 -0.00059 -0.00026 -0.00048 -0.00164 -0.00131 -0.00153 0.00038 0.00071 0.00049 -0.00203 -0.00198 -0.00206 -0.00336 -0.00331 -0.00339 -0.00172 -0.00167 -0.00175 3.87645 3.87699 3.80559 3.80568 2.92345 2.88670 2.07957 2.88682 2.07959 2.07789 2.08359 2.08357 2.07788 1.86343 1.92626 1.79728 2.00563 1.91158 1.94641 1.86376 1.92556 1.79704 2.00585 1.91156 1.94677 1.95267 1.84430 1.83104 1.97440 1.91680 1.93856 1.95252 1.83098 1.84420 1.91710 1.97432 1.93863 -2.86677 1.27484 -0.93247 1.27433 -0.86725 -3.07455 -0.93233 -3.07391 1.00197 1.24515 -0.83544 -3.01216 -2.93005 1.27254 -0.90418 -0.74139 -2.82198 1.28449 1.24693 -3.01036 -0.83337 -2.92822 -0.90232 1.27467 -0.73910 1.28680 -2.81939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000086 0.007665 0.002451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039959e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 6 7 7 8 8 5 6 7 8 6 7 9 8 10 11 12 13 14 2.05 2.0507 2.0142 2.0144 1.5466 1.5281 1.1006 1.5283 1.1006 1.0996 1.1025 1.1024 1.0996 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 11 4 4 4 6 6 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14 106.812 110.3971 103.0196 114.8825 109.4755 111.4953 106.8494 110.3298 102.983 114.9123 109.4741 111.5259 111.8753 105.6891 104.9201 113.1223 109.8002 111.0772 111.847 104.9217 105.6763 109.8317 113.1207 111.0849 -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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001 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 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 5 5 5 10 10 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 8 10 2 8 10 2 8 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 -164.0739 73.1804 -53.2144 73.1416 -49.6041 -175.999 -53.1899 -175.9356 57.6696 71.3759 -47.8523 -172.5564 -167.7855 72.9863 -51.7178 -42.5001 -161.7283 73.5676 71.5604 -172.3673 -47.63 -167.5821 -51.5099 73.2274 -42.2485 73.8238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6587999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.552016 0.000000 3.661077 4.998988 0.000000 4.932595 3.728163 6.799771 0.000000 1.979246 2.842919 2.876817 4.277018 0.000000 2.842644 1.979252 4.290899 2.876833 1.538823 0.000000 2.865090 3.596497 1.955230 4.868066 1.524610 2.580009 0.000000 3.596530 2.864743 4.869546 1.955237 2.580156 1.524698 2.923985 0.000000 2.465871 2.818293 2.878300 5.057827 1.096371 2.183900 2.180086 3.497427 0.000000 2.816359 2.464947 5.058463 2.854215 2.181934 1.096221 3.496237 2.182469 2.609839 0.000000 2.934483 4.355667 2.491924 4.780702 2.206023 3.018820 1.093689 2.888171 3.085691 3.868413 0.000000 3.858063 3.244981 2.464242 4.841501 2.181122 2.777132 1.093628 2.943388 2.667981 3.835255 1.784612 0.000000 3.243080 3.850507 4.763993 2.456473 2.753873 2.181206 2.892837 1.093717 3.815918 2.694405 2.478050 3.185173 0.000000 4.390947 2.909499 4.852074 2.496992 3.050498 2.208295 2.940366 1.093657 3.892399 3.079924 2.932702 2.580109 1.784159 0.000000 0.5662555 0.2209079 0.1857328 -0.79745 -0.76922 -0.76103 -0.70162 -0.66413 -0.61921 -0.55345 -0.47266 -0.46546 -0.45441 -0.43413 -0.39156 -0.38599 -0.37155 -0.35707 -0.33850 -0.27586 -0.27105 -0.26935 -0.26487 -0.26292 -0.26147 -0.25455 -0.25291 -0.08730 -0.07596 -0.04821 -0.04477 0.00039 0.00656 0.02690 0.03395 0.03685 0.04135 0.04571 0.05296 0.06265 0.07073 0.07463 0.07635 0.09232 0.11055 0.12547 0.14018 0.15088 0.16266 0.16588 0.19620 0.20572 0.22536 0.27716 0.27914 0.30237 0.30625 0.34997 0.35050 0.36569 0.36902 0.38235 0.38368 0.41365 0.42220 0.43456 0.43862 0.44333 0.45255 0.45946 0.46553 0.47144 0.49578 0.50000 0.53051 0.57346 0.71461 0.91051 0.93569 0.97912 1.02015 1.02323 1.11594 1.13412 1.16396 1.22414 6.09192 6.29170 7.31204 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4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21486 0.76906 1.34920 0.96933 1.33831 0.51556 0.18834 0.51316 0.02543 0.01696 0.02708 1.21480 0.76911 1.34849 0.96319 1.34573 0.51623 0.18382 0.51919 0.02545 0.01696 0.02723 1.21378 0.77273 0.93205 1.36566 1.36197 0.15594 0.53199 0.53640 0.01904 0.02060 0.02059 1.21376 0.77273 0.94530 1.35449 1.36029 0.16630 0.52427 0.53575 0.01911 0.02040 0.02056 1.17453 0.81396 0.72858 0.73343 0.87210 0.75926 0.92032 0.10282 0.15687 0.18880 1.17453 0.81395 0.72875 0.73406 0.87256 0.75436 0.92464 0.10014 0.15092 0.19396 1.17436 0.81415 0.72364 0.80642 0.74666 0.97854 0.90653 0.09807 0.30602 0.13060 1.17436 0.81415 0.72378 0.80769 0.75154 0.97362 0.90648 0.10233 0.29802 0.13324 0.50647 0.11927 0.50628 0.11786 0.50992 0.17944 0.50971 0.18173 0.51004 0.18280 0.50946 0.17708 -0.0083 -0.0678 1.3549 1.3566 -97.1534 -88.4068 -84.0725 1.2181 0.0334 -0.0550 -7.2758 1.4708 5.8051 1.2181 0.0334 -0.0550 -0.2747 -1.5205 19.5753 -0.0650 -0.0904 -3.7044 0.3160 -0.5243 5.4871 -4.0394 -2570.5660 -846.2955 -458.2088 35.7547 -0.1506 -10.3073 -0.6814 0.4184 -0.0341 -591.9786 -527.8375 -220.3181 -0.6659 0.4843 3.3107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6587999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.752366 0.000000 3.721571 5.035851 0.000000 5.032152 3.723051 7.016360 0.000000 2.050021 2.904493 2.947115 4.378053 0.000000 2.903243 2.050680 4.378307 2.946946 1.546648 0.000000 2.953183 3.456349 2.014163 5.037232 1.528103 2.591543 0.000000 3.456159 2.952718 5.036555 2.014370 2.592113 1.528270 3.062745 0.000000 2.535831 2.962815 2.985326 5.116311 1.100580 2.176796 2.186064 3.522353 0.000000 2.961674 2.535878 5.116705 2.983546 2.176783 1.100586 3.521930 2.186599 2.490460 0.000000 3.042915 4.141125 2.542420 4.920866 2.205451 2.996111 1.099632 2.925790 3.102073 3.940763 0.000000 3.945191 2.954205 2.532944 5.056415 2.166088 2.784894 1.102486 3.239799 2.614566 3.809208 1.815663 0.000000 2.954532 3.944994 5.052188 2.533116 2.784625 2.166591 3.237480 1.102425 3.809516 2.617290 2.836761 3.721128 0.000000 4.144056 3.040017 4.923344 2.542432 2.998661 2.205594 2.928780 1.099648 3.942312 3.101953 2.668711 2.841768 1.815710 0.000000 0.5631695 0.2152889 0.1731901 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= 96 96 96 96 96 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 6912 LenC2= 1594 LenP2D= 5793. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 5.73D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -209.209159883820 -209.217280622761 -0.008120738941 -209.296831356197 -0.079550733436 -209.302033286836 -0.005201930639 -209.303302589026 -0.001269302191 -209.303410993314 -0.000108404287 -209.303413160327 -0.000002167013 -209.303413196804 -0.000000036477 -209.303413200507 -0.000000003703 -209.303413200626 -0.000000000119 -209.303413200651 -0.000000000026 -209.303413200651 0.000000000000 -209.303413201 12 1.731517911081e+02 -1.036404969879e+03 3.680415320084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808292. IVT= 47378 IEndB= 47378 NGot= 939524096 MDV= 928635223 LenX= 928635223 LenY= 928625566 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.25878691e-03 -2.66600764e-02 5.33065670e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 6 6 6 6 1 1 1 1 1 1 -0.004300429 0.021932782 -0.004916086 0.004849375 -0.022151616 -0.004307334 -0.020982993 -0.002086557 -0.001406314 0.021252815 0.002330016 -0.001706375 0.001466664 -0.004790277 0.003972051 -0.002058054 0.004296034 0.003517543 0.008164986 -0.003809217 0.001908767 -0.008207876 0.004811683 0.002077180 0.001037158 -0.003591650 -0.000505681 -0.001042908 0.003662026 -0.000476077 0.002312919 0.004174987 0.000983493 0.005125153 -0.005563334 -0.000014255 -0.005649788 0.005065516 0.000024639 -0.001967022 -0.004280395 0.000848450 0.022151616 0.007573641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -209.312375143214 -209.312446527692 -0.000071384478 -209.312448230176 -0.000001702484 -209.312448550496 -0.000000320320 -209.312448842608 -0.000000292112 -209.312448851667 -0.000000009058 -209.312448853104 -0.000000001438 -209.312448853157 -0.000000000052 -209.312448853157 0.000000000000 -209.312448853156 0.000000000001 -209.312448853 10 1.728317675184e+02 -1.027275720836e+03 3.637046025478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808292. IVT= 47378 IEndB= 47378 NGot= 939524096 MDV= 928635223 LenX= 928635223 LenY= 928625566 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= 4656 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 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 -10.008238 -10.008160 -9.985810 -9.985789 -0.830376 -0.784305 -0.758402 -0.753687 -0.705411 -0.671930 -0.619013 -0.548742 -0.466902 -0.466517 -0.448000 -0.431556 -0.391283 -0.375398 -0.368062 -0.350377 -0.337925 -0.279831 -0.271850 -0.269523 -0.267965 -0.262106 -0.261571 -0.256835 -0.252757 -0.109652 -0.087795 -0.067398 -0.058707 0.000401 0.005371 0.030704 0.034759 0.035460 0.040694 0.044133 0.053567 0.055927 0.069508 0.073137 0.079362 0.097491 0.112430 0.124749 0.137714 0.144788 0.152471 0.168505 0.179986 0.183677 0.235623 0.270332 0.285582 0.294578 0.299216 0.344071 0.346837 0.366563 0.368271 0.381749 0.387504 0.418473 0.421645 0.423895 0.435941 0.442277 0.452379 0.456923 0.466796 0.478773 0.499942 0.500298 0.557691 0.566459 0.702557 0.906859 0.920697 0.959986 1.008985 1.060032 1.089936 1.098622 1.171284 1.186571 5.932074 6.195746 6.917031 7.269910 22.385044 22.511485 22.549810 22.583658 15.960479 15.958417 15.957744 15.958462 1.063699 0.817954 0.645972 0.575157 0.868553 1.172050 1.240143 1.278231 0.884839 0.988466 1.035581 1.043904 1.074803 1.035018 1.004818 1.021771 0.949292 0.696368 0.717217 0.726711 0.756375 0.733276 0.747671 0.735019 0.767894 1.307269 1.264235 1.429614 1.390244 0.379308 0.278326 0.245709 0.317524 0.387510 0.254731 0.308526 0.350524 0.381247 0.407141 0.218407 0.658871 0.611323 1.416010 1.124889 0.811541 0.902852 1.252501 1.251459 1.114780 1.327159 1.077021 1.136941 1.336971 1.248982 1.709195 1.574909 1.971077 1.475692 1.759322 1.339710 1.454739 1.615229 1.060767 1.494796 1.210322 1.285701 1.083650 1.178251 1.046057 1.042753 1.217734 1.150867 1.278592 1.562961 2.333075 2.993844 3.070849 3.043796 2.891869 2.588006 2.574619 2.628622 2.675598 2.648470 2.986380 3.008129 3.206241 3.308852 57.399667 57.401183 57.386404 57.362961 1.728317675184D+02 PT317.900S 2017-04-21T10:10:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br Br C C C C H H H H H H 0.072702 0.069812 0.069240 0.067040 -0.450667 -0.447866 -0.684981 -0.685204 0.374258 0.375851 0.310641 0.308560 0.307151 0.313462 0.00000 -0.78430 -0.75840 -0.75369 -0.70541 -0.67193 -0.61901 -0.54874 -0.46690 -0.46652 -0.44800 -0.43156 -0.39128 -0.37540 -0.36806 -0.35038 -0.33792 -0.27983 -0.27185 -0.26952 -0.26796 -0.26211 -0.26157 -0.25684 -0.25276 -0.10965 -0.08779 -0.06740 -0.05871 0.00040 0.00537 0.03070 0.03476 0.03546 0.04069 0.04413 0.05357 0.05593 0.06951 0.07314 0.07936 0.09749 0.11243 0.12475 0.13771 0.14479 0.15247 0.16851 0.17999 0.18368 0.23562 0.27033 0.28558 0.29458 0.29922 0.34407 0.34684 0.36656 0.36827 0.38175 0.38750 0.41847 0.42164 0.42389 0.43594 0.44228 0.45238 0.45692 0.46680 0.47877 0.49994 0.50030 0.55769 0.56646 0.70256 0.90686 0.92070 0.95999 1.00898 1.06003 1.08994 1.09862 1.17128 1.18657 5.93207 6.19575 6.91703 7.26991 22.38504 22.51148 22.54981 22.58366 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 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 -10.00824 -10.00816 -9.98581 -9.98579 -0.83038 -0.78430 -0.75840 -0.75369 -0.70541 -0.67193 -0.61901 -0.54874 -0.46690 -0.46652 -0.44800 -0.43156 -0.39128 -0.37540 -0.36806 -0.35038 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1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21634 0.76887 1.34928 0.93927 1.35569 0.52995 0.19268 0.53783 0.02504 0.01632 0.02703 1.21634 0.76884 1.34907 0.93616 1.35899 0.52998 0.19069 0.54030 0.02510 0.01628 0.02712 1.21510 0.77063 0.91417 1.37317 1.36045 0.16552 0.54474 0.54689 0.01830 0.02146 0.02182 1.21510 0.77062 0.91423 1.37323 1.36030 0.16560 0.54481 0.54686 0.01829 0.02140 0.02189 1.17459 0.81398 0.73057 0.73445 0.86591 0.71641 0.93724 0.07860 0.15876 0.19364 1.17459 0.81398 0.73064 0.73431 0.86601 0.71341 0.93976 0.07890 0.15475 0.19746 1.17442 0.81418 0.72414 0.81166 0.72006 0.97202 0.90798 0.11572 0.26541 0.14580 1.17442 0.81418 0.72417 0.81170 0.72004 0.97040 0.90947 0.11612 0.26189 0.14916 0.50540 0.13758 0.50538 0.13743 0.50779 0.18829 0.50319 0.19160 0.50323 0.19156 0.50774 0.18817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br Br C C C C H H H H H H 0.041689 0.041141 0.047748 0.047656 -0.404133 -0.403808 -0.651397 -0.651542 0.357019 0.357191 0.303930 0.305209 0.305213 0.304085 0.00000 -1.36534134e-03 4.71644897e-03 3.83706617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0035 0.0120 0.9753 0.9754 -98.0593 -88.5572 -84.0470 1.6197 -0.0294 0.0500 -7.8381 1.6639 6.1742 1.6197 -0.0294 0.0500 -0.4469 2.6746 0.3511 -0.2743 0.8561 -10.2475 -0.0564 0.8077 0.8171 -2.9623 -2706.6044 -923.0020 -368.2716 34.0571 -1.4594 6.8437 3.3009 -1.4430 4.5520 -640.2365 -540.1128 -228.8310 1.4998 -0.0324 11.1768 0 -209.3124489 3.092E-9 1.912E-4 -5.8274361,1.2370793,4.5903567,1.2041876,-0.0218828,0.0371877 C01 [X(C4H6Br4)] -0.0013653 0.0047164 0.3837066 @ -0.000035581 0.000275688 0.000003704 -0.000016306 -0.000186456 -0.000003543 0.000142893 0.000034313 0.000033660 -0.000182436 -0.000033982 0.000051372 -0.000246733 -0.000680927 0.000173012 0.000324708 0.000543037 0.000162730 -0.000017727 0.000198992 -0.000296873 0.000059154 -0.000233468 -0.000356359 -0.000049889 0.000138392 0.000039077 0.000039164 -0.000096098 0.000056091 -0.000033381 -0.000028319 0.000009276 -0.000012351 -0.000078542 0.000068051 0.000007563 0.000110168 0.000065520 0.000020921 0.000037203 -0.000005719 367.6587999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000015221 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6Br4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 367.6587999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22743.inp" -scrdir="/scratch/" chk=000015221-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 000015221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 79 79 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 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 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| 0.000783 0.000203 0.008338 0.002575 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.032409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 281.4268829226 96 196 96 29 29 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6587999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.752366 0.000000 3.721572 5.035852 0.000000 5.032151 3.723052 7.016361 0.000000 2.050021 2.904493 2.947115 4.378053 0.000000 2.903244 2.050680 4.378307 2.946946 1.546648 0.000000 2.953183 3.456350 2.014163 5.037232 1.528103 2.591543 0.000000 3.456159 2.952717 5.036555 2.014371 2.592113 1.528269 3.062745 0.000000 2.535832 2.962815 2.985327 5.116311 1.100580 2.176797 2.186065 3.522353 0.000000 2.961674 2.535878 5.116706 2.983546 2.176783 1.100585 3.521930 2.186599 2.490460 0.000000 3.042916 4.141125 2.542421 4.920866 2.205452 2.996111 1.099631 2.925789 3.102073 3.940763 0.000000 3.945191 2.954205 2.532944 5.056416 2.166088 2.784895 1.102486 3.239799 2.614566 3.809208 1.815664 0.000000 2.954531 3.944995 5.052189 2.533116 2.784625 2.166590 3.237479 1.102425 3.809516 2.617289 2.836760 3.721128 0.000000 4.144056 3.040018 4.923345 2.542432 2.998661 2.205594 2.928781 1.099648 3.942312 3.101953 2.668711 2.841769 1.815709 0.000000 C4H6Br4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6587999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:14BrBrBrBrCCCCHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.5631694 0.2152889 0.1731900 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= 1596 NPrTT= 6912 LenC2= 1594 LenP2D= 5793. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 96 RedAO= T EigKep= 5.73D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -209.227215273579 -209.231230012183 -0.004014738604 -209.304122525354 -0.072892513171 -209.310485955419 -0.006363430065 -209.312278294404 -0.001792338985 -209.312407029158 -0.000128734754 -209.312410157678 -0.000003128520 -209.312410213054 -0.000000055377 -209.312410220913 -0.000000007859 -209.312410221128 -0.000000000215 -209.312410221162 -0.000000000034 -209.312410221165 -0.000000000002 -209.312410221 12 1.728318023685e+02 -1.027275735589e+03 3.637046400770e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808444. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11774901. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.32D-15 2.22D-09 XBig12= 1.85D+02 9.01D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.32D-15 2.22D-09 XBig12= 4.16D+01 1.25D+00. 42 vectors produced by pass 2 Test12= 4.32D-15 2.22D-09 XBig12= 2.79D-01 7.89D-02. 42 vectors produced by pass 3 Test12= 4.32D-15 2.22D-09 XBig12= 8.77D-05 1.40D-03. 30 vectors produced by pass 4 Test12= 4.32D-15 2.22D-09 XBig12= 7.93D-09 1.32D-05. 3 vectors produced by pass 5 Test12= 4.32D-15 2.22D-09 XBig12= 5.41D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 201 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.197 -8.224 116.581 0.011 0.013 62.404 214.604 -27.861 214.813 0.034 0.034 91.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT325.700S 2017-04-22T06:31:00.000+02:00 -10.00824 -10.00816 -9.98581 -9.98579 -0.83037 -0.78430 -0.75840 -0.75368 -0.70541 -0.67193 -0.61901 -0.54874 -0.46690 -0.46652 -0.44800 -0.43156 -0.39128 -0.37540 -0.36806 -0.35038 -0.33792 -0.27983 -0.27184 -0.26952 -0.26796 -0.26211 -0.26157 -0.25683 -0.25276 -0.10965 -0.08780 -0.06740 -0.05871 0.00040 0.00537 0.03071 0.03476 0.03546 0.04070 0.04413 0.05357 0.05593 0.06951 0.07314 0.07937 0.09749 0.11243 0.12475 0.13771 0.14479 0.15247 0.16851 0.17999 0.18368 0.23562 0.27033 0.28558 0.29458 0.29922 0.34407 0.34683 0.36657 0.36827 0.38175 0.38750 0.41848 0.42164 0.42391 0.43595 0.44229 0.45240 0.45693 0.46680 0.47879 0.49996 0.50030 0.55771 0.56646 0.70255 0.90686 0.92069 0.95999 1.00899 1.06003 1.08994 1.09862 1.17128 1.18657 5.93208 6.19574 6.91703 7.26991 22.38505 22.51149 22.54981 22.58366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br Br C C C C H H H H H H 0.041672 0.041128 0.047745 0.047652 -0.404165 -0.403806 -0.651377 -0.651526 0.357032 0.357198 0.303933 0.305214 0.305214 0.304086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br Br Br C C C C 0.041672 0.041128 0.047745 0.047652 -0.047133 -0.046608 -0.042230 -0.042225 0.00000 1.03092927e-03 8.08642294e-04 3.83770055e-01 1.41196678e+02 -8.22395979e+00 1.16580552e+02 1.12101589e-02 1.31930848e-02 6.24041088e+01 -5.7422 -5.2957 -0.0001 0.0002 0.0002 5.5923 35.5168 42.1786 63.7118 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 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 35.5082 42.1594 63.7116 103.5010 119.3130 148.1429 174.2802 199.1777 295.8425 341.1960 446.2339 516.1846 582.2386 628.5457 723.3255 869.8279 889.8174 897.9300 1043.6033 1089.7352 1108.6056 1149.7402 1209.8944 1214.8073 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