Gaussian 09 GINC-KIMIK2034 CBGUSER 000078345 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 155.9602 0 1 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8780.inp" -scrdir="/scratch/" chk=000078345.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 000078345 1 2 3 4 5 6 7 8 9 10 79 14 14 12 12 12 12 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 1 1 1 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 1 2 2 3 3 4 4 4 5 6 7 5 7 6 7 5 6 8 9 10 1.9061 1.3492 1.3466 1.3492 1.3467 1.3798 1.3799 1.0817 1.0848 1.0848 estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 6 2 2 4 3 3 4 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 6 8 8 4 9 9 4 10 10 2 3 3 114.9589 114.9522 115.6433 122.1784 122.1783 123.7488 115.2941 120.9572 123.7508 115.2978 120.9513 116.5346 116.5194 126.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 7 7 6 6 6 6 8 8 5 5 8 8 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 6 6 7 7 5 5 5 5 6 6 6 6 4 9 1 3 4 10 1 2 2 9 2 9 3 10 3 10 0.0051 179.9964 179.9621 0.0123 0.0045 -179.9917 -179.9667 -0.0168 -0.0153 179.9938 -179.9965 0.0126 0.0102 -179.9938 179.9914 -0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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 10 10 10 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= 1128 NPrTT= 5706 LenC2= 1123 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 3.07D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02355 0.02357 0.02357 0.02359 0.02369 0.02391 0.02402 0.15998 0.16000 0.16000 0.17126 0.22155 0.23173 0.25000 0.26636 0.35402 0.35421 0.35822 0.45535 0.47801 0.49951 0.52255 0.55657 0.59162 RFO step: Lambda=-1.51781099D-05 EMin= 2.35519471D-02 1 2 3 0.00128037 0.00000191 0.00000000 0.00000181 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.68765 2.58430 2.56194 2.58427 2.56201 2.67249 2.67253 2.06499 2.06945 2.06945 2.01698 2.01695 2.03951 2.12185 2.12182 2.13108 2.02348 2.12862 2.13110 2.02349 2.12859 2.02624 2.02620 2.23074 -0.00019 3.14130 3.14073 0.00062 0.00021 -3.14129 -3.14074 -0.00063 -0.00015 3.14155 3.14154 0.00005 0.00014 -3.14155 -3.14154 -0.00005 0.00104 0.00099 -0.00063 0.00100 -0.00065 -0.00070 -0.00071 -0.00011 -0.00017 -0.00017 -0.00010 -0.00009 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00006 -0.00006 -0.00006 0.00012 0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00021 0.00004 -0.00042 0.00004 -0.00042 -0.00006 -0.00006 0.00015 -0.00013 -0.00013 -0.00055 -0.00056 -0.00005 0.00003 0.00003 0.00012 -0.00014 0.00002 0.00012 -0.00014 0.00002 -0.00046 -0.00046 0.00092 -0.00002 -0.00003 -0.00008 0.00007 0.00002 0.00003 0.00008 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00635 0.00202 -0.00124 0.00204 -0.00126 -0.00137 -0.00139 -0.00026 -0.00049 -0.00049 -0.00050 -0.00049 -0.00005 0.00002 0.00003 0.00020 0.00016 -0.00036 0.00019 0.00016 -0.00035 -0.00033 -0.00031 0.00065 0.00057 0.00082 0.00238 -0.00184 -0.00059 -0.00082 -0.00237 0.00185 0.00045 0.00018 0.00021 -0.00006 -0.00044 -0.00019 -0.00020 0.00005 0.00614 0.00206 -0.00165 0.00207 -0.00168 -0.00143 -0.00145 -0.00011 -0.00062 -0.00062 -0.00105 -0.00104 -0.00011 0.00005 0.00006 0.00032 0.00002 -0.00034 0.00031 0.00002 -0.00033 -0.00080 -0.00078 0.00158 0.00055 0.00079 0.00230 -0.00177 -0.00057 -0.00080 -0.00229 0.00178 0.00043 0.00018 0.00020 -0.00006 -0.00042 -0.00018 -0.00019 0.00005 3.69379 2.58636 2.56029 2.58634 2.56032 2.67106 2.67108 2.06489 2.06883 2.06883 2.01593 2.01591 2.03941 2.12189 2.12188 2.13139 2.02351 2.12828 2.13141 2.02351 2.12826 2.02544 2.02542 2.23232 0.00036 -3.14109 -3.14016 -0.00116 -0.00036 3.14109 3.14016 0.00116 0.00029 -3.14146 -3.14145 -0.00001 -0.00028 3.14145 3.14145 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001045 0.000355 0.004632 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.969599e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 4 4 4 5 6 7 5 7 6 7 5 6 8 9 10 1.9514 1.3676 1.3557 1.3675 1.3558 1.4142 1.4142 1.0927 1.0951 1.0951 -DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 5 6 5 5 6 2 2 4 3 3 4 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 6 8 8 4 9 9 4 10 10 2 3 3 115.5645 115.563 116.8556 121.5729 121.5715 122.1019 115.9371 121.961 122.103 115.9377 121.9593 116.0952 116.0926 127.8121 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 7 7 5 5 7 7 6 6 6 6 8 8 5 5 8 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 5 5 7 7 6 6 7 7 5 5 5 5 6 6 6 4 9 1 3 4 10 1 2 2 9 2 9 3 10 3 -0.011 -180.0168 -180.0495 0.0354 0.0118 180.0171 180.0491 -0.0358 -0.0083 -180.0022 -180.0032 0.0029 0.0079 180.0024 180.0028 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 155.9602 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; 0.000000 2.782104 0.000000 2.781920 2.409800 0.000000 4.591100 2.406778 2.406938 0.000000 4.029311 1.349210 2.729378 1.379773 0.000000 4.029139 2.729256 1.349205 1.379933 2.335800 0.000000 1.906100 1.346650 1.346695 2.685000 2.273146 2.273094 0.000000 5.672800 3.386757 3.386895 1.081700 2.159521 2.159666 3.766700 0.000000 4.842906 2.061053 3.813305 2.149539 1.084821 3.339731 3.242909 2.513912 0.000000 4.842723 3.813143 2.061054 2.149585 3.339628 1.084776 3.242872 2.513954 4.271200 0.000000 6.1193081 1.0363753 0.8862745 -9.94547 -0.95777 -0.85724 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-9.94547 -0.95777 -0.85724 -0.78798 -0.73383 -0.63290 -0.61119 -0.50267 -0.50173 -0.43804 -0.42311 -0.39771 -0.38309 -0.31539 -0.31418 -0.27663 -0.25966 -0.25043 -0.22236 -0.10036 -0.08655 -0.03805 0.04859 0.05649 0.05906 0.06202 0.10454 0.10579 0.12293 0.17323 0.18039 0.21946 0.22882 0.24123 0.27092 0.30370 0.30543 0.32252 0.32537 0.36447 0.37743 0.38097 0.39126 0.40726 0.44890 0.45771 0.46413 0.47947 0.53412 0.53989 0.59588 0.60532 0.63835 0.65076 0.66542 0.76326 0.81009 0.81019 0.90488 0.91885 1.07438 1.17432 1.23218 1.37359 1.41217 7.44230 22.32705 22.39746 22.49652 22.65308 31.47000 31.48400 -0.00013 -0.00016 -0.00017 -0.00025 -0.00036 -0.00016 0.05590 0.00003 0.37577 0.40404 0.00007 -0.20302 0.00005 0.12328 -0.12307 0.00006 -0.00001 -0.11023 0.00000 -0.00001 -0.00908 -0.00001 -0.00001 0.00000 0.00001 -0.00015 -0.20777 -0.00003 -0.00005 0.02531 -0.00002 0.00642 0.00000 0.00674 -0.01400 -0.00001 -0.00005 0.08767 -0.00004 0.00000 0.00001 0.14616 -0.00032 -0.12995 -0.00026 -0.12551 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0.00013 0.00016 0.00014 -0.00025 -0.00036 -0.00022 0.00969 -0.00001 -0.04519 0.07300 0.00001 0.09058 -0.00008 -0.11778 -0.24693 -0.00009 -0.00006 0.07429 0.00001 0.00001 -0.08367 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.02269 -0.00007 0.00009 -0.02261 0.00002 -0.11925 0.00034 0.02282 0.12759 0.00010 0.00009 -0.13518 0.00004 -0.00004 0.00001 0.06193 -0.00011 -0.03429 -0.00006 -0.06689 0.00000 -0.00005 0.23631 -0.01262 -0.00003 0.00007 0.03800 0.00000 0.00001 0.00006 0.04075 -0.00005 0.00052 -0.11574 -0.02071 0.17717 -0.03234 0.10017 0.00012 -0.93026 0.00009 -0.99136 -0.00021 -0.79748 0.01632 0.02589 -0.01462 0.00000 -0.00094 -0.01386 0.00000 -0.00076 -0.00091 -0.00239 0.00095 0.00138 0.00112 0.02500 0.00000 0.02152 -0.01014 0.00000 0.03331 -0.00005 -0.06677 -0.12991 0.00000 -0.00004 0.01139 0.00001 0.00003 -0.17882 -0.00007 -0.00006 -0.00002 0.00002 -0.00001 0.02405 -0.00055 0.00084 -0.27022 0.00010 -1.11667 0.00335 0.51262 0.30944 -0.00009 0.00067 -0.76476 -0.00042 -0.00052 0.00045 2.00608 -0.00143 -0.89269 0.00052 0.54689 -0.00056 -0.00007 3.04821 1.29173 0.00064 -0.00098 0.34691 -0.00020 -0.00122 0.00603 3.34449 -0.00033 0.00063 0.02933 -0.84536 0.56730 -0.10271 -1.27216 -0.00206 2.53850 -0.00038 3.03222 0.00073 3.28410 0.02519 -0.07495 0.13708 -0.00004 0.01019 0.11837 0.00003 0.00001 -0.00030 -0.00033 0.00003 -0.00034 -0.00033 0.02039 -0.02994 -0.03232 0.03084 -0.10449 -0.05460 -0.05022 -0.13856 0.08351 0.00006 0.18345 -0.12937 -0.00001 0.00002 -0.03098 -0.04088 0.00001 -0.08034 -0.00002 -0.00003 -0.02584 -0.00001 -0.00001 0.00694 0.00898 -0.05658 -0.02767 0.09179 -0.01643 0.00537 -0.12891 -0.06963 0.00003 0.06691 -0.00001 -0.09115 0.00012 0.05039 0.05466 -0.13507 0.00001 0.05837 0.09465 -0.05463 0.03604 0.00007 -0.11802 0.00059 0.11529 0.04328 -0.00569 0.01254 0.00056 -0.12346 -0.00989 -0.11466 0.13735 -0.11781 0.17559 -0.77990 1.02867 0.47417 0.40670 0.56036 0.12412 0.02584 0.00862 -0.01716 0.00145 0.01239 0.01025 -0.00078 0.00187 0.00270 -0.00108 0.00160 0.00065 -0.00939 -0.00436 -0.01186 0.00623 0.00546 0.01269 -0.00408 -0.04554 0.02980 0.00000 0.11825 -0.11698 -0.00003 -0.00002 -0.04233 -0.09071 0.00005 -0.13853 -0.00005 0.00000 -0.03902 -0.00014 0.00007 0.00400 0.05234 -0.82710 -0.41261 0.55536 -0.11895 0.02117 -1.39252 -0.09489 0.00043 0.70244 -0.00025 -1.99673 0.00218 0.89958 0.68812 -0.74971 -0.00017 0.87790 -0.04337 -0.71690 1.42596 0.00101 -0.13376 0.01502 2.91394 1.84492 -0.90373 -0.14212 0.00409 -1.09440 0.90328 0.62081 -0.91971 -0.11241 0.05250 2.07812 -3.09824 -1.43666 -2.15387 -1.62954 -0.81284 -0.07198 -0.09935 0.09746 -0.00371 -0.04205 -0.11400 -0.00030 -0.00004 -0.00033 -0.00033 -0.00010 -0.00033 0.02039 0.02994 -0.03233 0.03083 0.10454 -0.05458 0.05003 -0.13862 0.08359 0.00007 -0.18340 -0.12938 0.00001 0.00001 -0.03104 0.04086 0.00000 0.08032 0.00002 -0.00002 -0.02584 -0.00001 -0.00001 0.00693 -0.00898 -0.05640 0.02804 0.09174 -0.01641 -0.00538 0.12900 -0.06944 0.00004 -0.06689 -0.00002 -0.09117 0.00012 0.05047 -0.05500 -0.13492 0.00003 -0.05839 0.09463 -0.05457 -0.03621 0.00007 -0.11797 -0.00060 -0.11526 -0.04345 -0.00560 -0.01266 0.00055 -0.12347 -0.00995 -0.15576 -0.08786 -0.11720 -0.17595 -0.77967 -1.02904 0.47381 -0.40653 0.56051 0.12416 0.02583 0.00862 0.01718 0.00145 0.01240 -0.01025 0.00198 -0.00042 0.00270 0.00188 -0.00044 0.00065 -0.00938 0.00435 -0.01188 0.00625 -0.00545 0.01269 0.00403 -0.04552 0.02985 0.00002 -0.11821 -0.11700 0.00002 -0.00002 -0.04244 0.09068 0.00003 0.13849 0.00006 0.00002 -0.03903 -0.00013 0.00006 0.00402 -0.05228 -0.82446 0.41781 0.55512 -0.11875 -0.02142 1.39282 -0.09309 0.00041 -0.70194 -0.00044 -1.99701 0.00222 0.90118 -0.68885 -0.74789 0.00014 -0.87857 -0.04362 -0.71493 -1.42703 0.00106 -0.13117 -0.01494 -2.91292 -1.84904 -0.89888 0.14174 0.00409 -1.09397 0.90386 0.90533 0.63973 -0.11223 -0.05277 2.07739 3.09937 -1.43541 2.15350 -1.63051 -0.81308 -0.07195 -0.09940 -0.09748 -0.00373 -0.04214 0.11400 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.21614 0.78125 0.92657 1.40254 1.33909 0.14321 0.52382 0.53617 0.01480 0.02659 0.01359 1.15977 0.83028 0.89566 0.72315 0.99058 1.10653 0.83642 -0.02588 0.13356 0.26967 1.15977 0.83028 0.89568 0.72319 0.99062 1.10645 0.83639 -0.02577 0.13349 0.26967 1.17431 0.81418 0.76090 0.44897 0.96309 0.92635 0.77161 0.16902 -0.10551 0.23393 1.17441 0.81413 0.77892 0.45138 0.88086 0.98794 0.73007 0.07770 0.16912 0.19830 1.17441 0.81413 0.77893 0.45143 0.88086 0.98792 0.73003 0.07767 0.16917 0.19832 1.17440 0.81433 0.77004 0.55567 0.85224 0.89084 0.80016 -0.01232 0.25547 0.23659 0.51350 0.23308 0.51935 0.21575 0.51937 0.21572 -4.1877 -0.0004 -0.0007 4.1877 -43.6692 -51.7402 -50.2904 0.0006 0.0001 -0.0003 4.8974 -3.1736 -1.7238 0.0006 0.0001 -0.0003 -77.4713 -0.0040 0.0082 -38.7932 0.0005 -0.0072 -22.2987 -0.0001 0.0000 -0.0002 -880.9931 -272.8318 -58.4937 -0.0100 0.0000 -0.0065 -0.0030 0.0180 -0.0022 -203.6092 -181.7585 -58.0201 -0.0008 0.0077 -0.0031 0 0 0 0 0 0 0 0 0 0 155.9602 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; 0.000000 2.823723 0.000000 2.823712 2.435105 0.000000 4.655671 2.434296 2.434311 0.000000 4.096442 1.367553 2.781789 1.414219 0.000000 4.096411 2.781763 1.367534 1.414240 2.409794 0.000000 1.951420 1.355720 1.355755 2.704251 2.303974 2.303968 0.000000 5.748418 3.424445 3.424443 1.092748 2.193716 2.193720 3.796998 0.000000 4.915722 2.092731 3.875832 2.199744 1.095105 3.425078 3.284336 2.566050 0.000000 4.915702 3.875809 2.092722 2.199746 3.425065 1.095106 3.284346 2.566019 4.370440 0.000000 5.8775233 1.0061877 0.8591139 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= 77 77 77 77 77 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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= 1128 NPrTT= 5706 LenC2= 1123 LenP2D= 4498. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 3.50D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -276.652813235202 -276.655516427916 -0.002703192713 -276.721171437149 -0.065655009233 -276.722267301505 -0.001095864357 -276.725373369909 -0.003106068404 -276.725468244369 -0.000094874460 -276.725496222340 -0.000027977970 -276.725497085400 -0.000000863060 -276.725497152977 -0.000000067577 -276.725497155332 -0.000000002355 -276.725497155591 -0.000000000258 -276.725497155667 -0.000000000076 -276.725497156 12 2.670471521221e+02 -1.133199533092e+03 3.423207207391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446253. IVT= 37281 IEndB= 37281 NGot= 939524096 MDV= 934976310 LenX= 934976310 LenY= 934969940 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.64757325e+00 -1.51138148e-04 -2.86198072e-04 1 2 3 4 5 6 7 8 9 10 35 7 7 6 6 6 6 1 1 1 0.016829968 0.000013875 0.000016738 0.011452913 0.005764989 0.000018154 0.011402568 -0.005749397 0.000025559 -0.016419039 -0.000106775 -0.000026931 -0.004376408 0.030099765 0.000026768 -0.004426636 -0.029975641 0.000017527 -0.001149888 -0.000010491 -0.000070685 -0.006749949 -0.000005447 0.000003353 -0.003277613 0.007138366 -0.000005543 -0.003285916 -0.007169245 -0.000004940 0.030099765 0.009822410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -276.729769300561 -276.729803891467 -0.000034590906 -276.729790148356 0.000013743110 -276.729819523543 -0.000029375187 -276.729820052816 -0.000000529272 -276.729820083305 -0.000000030490 -276.729820087691 -0.000000004386 -276.729820087938 -0.000000000247 -276.729820087939 -0.000000000001 -276.729820087942 -0.000000000003 -276.729820088 10 2.666568153107e+02 -1.125523845836e+03 3.387406678905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446253. IVT= 37281 IEndB= 37281 NGot= 939524096 MDV= 934976310 LenX= 934976310 LenY= 934969940 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= 3003 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 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 -14.041134 -14.041132 -10.030889 -9.983769 -9.983763 -9.953539 -0.947409 -0.852109 -0.776780 -0.726464 -0.630247 -0.608835 -0.496533 -0.496467 -0.436407 -0.416284 -0.401159 -0.382478 -0.313548 -0.307926 -0.276159 -0.258386 -0.249293 -0.224311 -0.105976 -0.091328 -0.051350 0.038258 0.056787 0.057539 0.062720 0.098219 0.102436 0.110647 0.164713 0.176524 0.212238 0.220419 0.242129 0.265573 0.299246 0.303585 0.323430 0.329195 0.354454 0.366774 0.376630 0.380913 0.401951 0.434972 0.457110 0.460911 0.465780 0.521996 0.532571 0.582342 0.591237 0.640639 0.646352 0.660880 0.755976 0.807040 0.807282 0.901578 0.910515 1.066467 1.159562 1.223379 1.362957 1.403109 7.244790 22.320814 22.389443 22.482680 22.620213 31.464100 31.475675 22.045440 22.045750 15.958042 15.955490 15.956408 15.954994 1.815668 2.119457 1.145095 1.242653 1.699471 1.676256 1.058291 1.591635 1.343328 1.151033 1.315594 1.300340 1.472914 1.031751 1.846247 0.801831 0.947257 1.853463 1.726358 1.609993 1.622274 1.983898 0.228038 0.462440 0.224210 1.357799 1.339976 1.212379 1.452975 1.331581 1.200503 2.025312 1.256515 0.991904 1.109799 1.305729 1.325966 1.800176 2.462984 1.860397 1.427596 2.708150 1.744267 2.105052 1.287981 2.918891 1.019680 2.377571 2.068916 2.541407 2.357847 1.980855 2.071188 1.986124 2.591110 2.718721 2.664347 2.552101 2.377037 2.676622 2.694355 3.100342 3.964313 3.545123 3.278011 57.391636 57.401285 57.399178 57.385910 80.069993 80.069828 2.666568153107D+02 PT118S 2017-06-13T11:28:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br N N C C C C H H H 0.076222 0.080267 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-1.61867 -0.78005 -0.07966 -0.09476 -0.08707 -0.01998 -0.04407 0.10731 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.21726 0.77755 0.91710 1.39872 1.34030 0.15384 0.53216 0.54417 0.01416 0.02682 0.01486 1.15980 0.83027 0.89631 0.73552 0.98477 1.09894 0.83220 -0.01385 0.13593 0.27448 1.15980 0.83027 0.89631 0.73554 0.98481 1.09889 0.83219 -0.01379 0.13588 0.27448 1.17439 0.81423 0.76116 0.47542 0.95194 0.90863 0.75974 0.16587 -0.09720 0.24335 1.17448 0.81417 0.77879 0.47532 0.86638 0.97448 0.72379 0.07273 0.16146 0.20463 1.17448 0.81417 0.77880 0.47532 0.86639 0.97448 0.72378 0.07272 0.16147 0.20463 1.17445 0.81436 0.76878 0.55967 0.83706 0.88200 0.79414 0.00847 0.24106 0.23326 0.50920 0.24537 0.51324 0.22500 0.51324 0.22500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br N N C C C C H H H 0.063056 0.065624 0.065614 -0.157527 -0.246240 -0.246242 -0.313236 0.245423 0.261765 0.261762 0.00000 -1.72866083e+00 -1.15522164e-04 -2.72382840e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3938 -0.0003 -0.0007 4.3938 -44.0132 -51.2926 -50.7042 0.0006 -0.0008 0.0000 4.6568 -2.6226 -2.0342 0.0006 -0.0008 0.0000 -80.2484 -0.0077 0.0123 -40.7037 0.0001 -0.0087 -22.9444 -0.0014 0.0008 -0.0002 -910.8242 -278.1090 -59.4845 -0.0193 -0.0090 -0.0238 -0.0009 0.0278 -0.0010 -209.5417 -188.1952 -59.9647 -0.0002 0.0111 -0.0087 0 -276.7298201 8.253E-9 6.628E-4 3.4622258,-1.9498537,-1.5123721,0.0004519,-0.0006244,-0.0000205 C01 [X(C4H3Br1N2)] -1.7286608 -0.0001155 -0.0002724 @ 0.001044570 0.000001441 0.000031798 0.001368901 -0.000462944 0.000048471 0.001380229 0.000478058 0.000049242 0.000536184 -0.000007616 -0.000005710 -0.001355215 -0.000516378 0.000019489 -0.001369356 0.000521595 0.000018495 -0.001796661 -0.000014692 -0.000141733 0.000111864 0.000000792 -0.000003719 0.000039300 -0.000169976 -0.000008233 0.000040185 0.000169720 -0.000008101 155.9602 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078345 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H3BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.9602 0 1 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13591.inp" -scrdir="/scratch/" chk=000078345-Freq.chk nprocshared=4 mem=3GB #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 000078345 1 2 3 4 5 6 7 8 9 10 79 14 14 12 12 12 12 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 1 1 1 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| 0.001797 0.000663 0.005778 0.001393 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.628606e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.3965496163 77 175 77 24 24 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 155.9602 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; 0.000000 2.823723 0.000000 2.823712 2.435105 0.000000 4.655671 2.434296 2.434311 0.000000 4.096442 1.367552 2.781788 1.414220 0.000000 4.096412 2.781763 1.367535 1.414240 2.409793 0.000000 1.951420 1.355721 1.355754 2.704251 2.303973 2.303968 0.000000 5.748418 3.424444 3.424443 1.092747 2.193716 2.193719 3.796998 0.000000 4.915722 2.092731 3.875832 2.199745 1.095106 3.425078 3.284337 2.566050 0.000000 4.915703 3.875810 2.092722 2.199746 3.425065 1.095107 3.284347 2.566019 4.370441 0.000000 C4H3BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 155.9602 AuxInfo=1/0/N:4,5,6,7,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,6.2,7.2/rA:10BrN2N2C3C3C3C3HHH/rB:;;;s2s4;s3s4;s1s2s3;s4;s5;s6;/rC:;;;;;;;;;; 5.8775249 1.0061876 0.8591139 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= 1128 NPrTT= 5706 LenC2= 1123 LenP2D= 4498. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 3.50D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -276.663494785300 -276.661220296426 0.002274488875 -276.726305370431 -0.065085074005 -276.726836223564 -0.000530853134 -276.729721883775 -0.002885660211 -276.729793635175 -0.000071751400 -276.729818810058 -0.000025174883 -276.729819971533 -0.000001161474 -276.729820085007 -0.000000113474 -276.729820087626 -0.000000002619 -276.729820087623 0.000000000003 -276.729820087667 -0.000000000044 -276.729820087667 0.000000000000 -276.729820088 13 2.666568149951e+02 -1.125523860473e+03 3.387406757740e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5446377. IVT= 37405 IEndB= 37405 NGot= 402653184 MDV= 398105274 LenX= 398105274 LenY= 398098904 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402653003 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5412666. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 31 vectors produced by pass 0 Test12= 3.85D-15 3.03D-09 XBig12= 2.24D+02 1.02D+01. AX will form 31 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.85D-15 3.03D-09 XBig12= 6.24D+01 2.09D+00. 30 vectors produced by pass 2 Test12= 3.85D-15 3.03D-09 XBig12= 7.00D-01 2.77D-01. 30 vectors produced by pass 3 Test12= 3.85D-15 3.03D-09 XBig12= 1.67D-03 8.09D-03. 27 vectors produced by pass 4 Test12= 3.85D-15 3.03D-09 XBig12= 4.30D-07 1.38D-04. 6 vectors produced by pass 5 Test12= 3.85D-15 3.03D-09 XBig12= 4.47D-11 1.56D-06. 2 vectors produced by pass 6 Test12= 3.85D-15 3.03D-09 XBig12= 7.55D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 156 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.882 -0.001 61.342 0.006 0.000 25.104 211.015 -0.002 135.065 0.011 -0.001 35.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT132.600S 2017-06-13T11:29:18.000+02:00 -14.04113 -14.04113 -10.03089 -9.98377 -9.98376 -9.95354 -0.94741 -0.85211 -0.77678 -0.72646 -0.63025 -0.60883 -0.49653 -0.49647 -0.43641 -0.41628 -0.40116 -0.38248 -0.31355 -0.30793 -0.27616 -0.25839 -0.24929 -0.22431 -0.10598 -0.09133 -0.05135 0.03826 0.05679 0.05754 0.06272 0.09822 0.10244 0.11065 0.16471 0.17652 0.21224 0.22042 0.24213 0.26557 0.29925 0.30359 0.32343 0.32919 0.35445 0.36677 0.37663 0.38091 0.40195 0.43497 0.45711 0.46091 0.46578 0.52200 0.53257 0.58234 0.59124 0.64064 0.64635 0.66088 0.75598 0.80704 0.80728 0.90158 0.91052 1.06647 1.15956 1.22338 1.36296 1.40311 7.24479 22.32081 22.38944 22.48268 22.62021 31.46410 31.47567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br N N C C C C H H H 0.063056 0.065625 0.065614 -0.157527 -0.246240 -0.246242 -0.313236 0.245424 0.261764 0.261762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br N N C C C C 0.063056 0.065625 0.065614 0.087897 0.015524 0.015520 -0.313236 0.00000 1.72866120e+00 -4.31677573e-06 -2.72049924e-04 1.10881755e+02 -5.20198846e-04 6.13419288e+01 5.52411216e-03 -3.17964050e-04 2.51037749e+01 -12.5229 -11.4055 -0.0008 -0.0008 -0.0007 23.0466 128.1202 260.6563 306.7690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 128.1202 260.6562 306.7690 397.5994 462.2051 596.9710 712.4497 776.7987 812.4913 922.7531 957.4486 988.0354 1048.9777 1067.2238 1133.0359 1229.7337 1234.5656 1372.5122 1387.1533 1509.5530 1522.6731 3148.3134 3152.0983 3187.8243 6.3626 7.7952 15.2120 4.1669 3.0053 8.5483 8.1061 7.3062 1.2095 9.8021 1.3742 1.4487 3.0964 1.7087 4.5522 6.3518 1.9038 1.9773 1.4880 5.5183 4.2364 1.0898 1.0936 1.1000 0.0615 0.3120 0.8434 0.3881 0.3783 1.7949 2.4242 2.5975 0.4704 4.9174 0.7422 0.8333 2.0075 1.1467 3.4431 5.6594 1.7096 2.1946 1.6869 7.4088 5.7871 6.3644 6.4020 6.5860 7.1201 3.6584 7.1607 0.0000 3.2517 9.7574 34.5224 1.5871 48.3971 11.3311 0.0000 0.0198 2.7202 5.9408 199.5024 6.7144 5.0123 225.8762 0.3671 84.0388 91.0952 8.8352 11.0782 12.5726 35 7 7 6 6 6 6 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 0.37 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.29 0.00 0.00 0.76 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.12 0.00 0.19 -0.28 0.00 -0.19 -0.28 0.00 0.00 0.16 0.00 0.22 0.02 0.00 -0.22 0.02 0.00 0.00 -0.36 0.00 0.00 0.35 0.00 0.42 0.12 0.00 -0.42 0.12 0.00 0.31 0.00 0.00 -0.30 -0.06 0.00 -0.30 0.06 0.00 -0.39 0.00 0.00 -0.33 -0.03 0.00 -0.33 0.03 0.00 -0.18 0.00 0.00 -0.39 0.00 0.00 -0.28 -0.01 0.00 -0.28 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.00 0.00 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0.00 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 0.48 0.00 -0.56 -0.20 0.00 0.55 -0.20 0.00 0.00 0.00 0.00 0.14 -0.09 0.00 0.14 0.09 0.00 -0.04 0.00 0.00 -0.04 0.05 0.00 -0.04 -0.05 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.64 -0.23 0.00 -0.64 0.23 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.07 0.00 0.11 0.02 0.00 -0.11 0.02 0.00 0.00 0.08 0.00 0.00 -0.49 0.00 -0.52 -0.29 0.00 0.52 -0.29 0.00 0.00 0.00 0.00 -0.08 0.11 0.00 0.08 0.11 0.00 0.00 0.47 0.00 -0.05 -0.23 0.00 0.06 -0.23 0.00 0.00 -0.19 0.00 0.00 -0.68 0.00 0.23 -0.13 0.00 -0.23 -0.13 0.00 0.00 0.00 0.00 0.16 -0.03 0.00 0.16 0.03 0.00 0.18 0.00 0.00 -0.29 -0.11 0.00 -0.29 0.11 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.51 0.27 0.00 0.51 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.41 0.00 0.00 -0.28 0.58 0.00 -0.29 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.31 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-35.459074 0.187116e+15 14.272110 32.862749 0.132613e-28 -28.877413 -66.492701 1 0.159195e+01 0.201929 0.464959 2 0.744924e+00 -0.127888 -0.294473 3 0.617553e+00 -0.209326 -0.481990 4 0.449068e+00 -0.347688 -0.800582 5 0.367321e+00 -0.434955 -1.001520 6 0.250908e+00 -0.600486 -1.382669 0.622841e+01 0.794377 1.829122 1 0.216862e+01 0.336184 0.774092 2 0.139717e+01 0.145249 0.334448 3 0.129459e+01 0.112132 0.258193 4 0.117206e+01 0.068949 0.158761 5 0.112042e+01 0.049382 0.113706 6 0.105942e+01 0.025070 0.057725 0.100000e+01 0.000000 0.000000 0.780236e+08 7.892226 18.172522 0.385041e+06 5.585507 12.861105 000078345 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3938 0.0000 -0.0007 4.3938 -35.2651 -51.2926 -50.7042 0.0001 0.0009 0.0000 10.4889 -5.5387 -4.9502 0.0001 0.0009 0.0000 -38.1342 -0.0002 -0.0131 -10.3583 0.0003 -0.0136 -27.5318 0.0000 -0.0077 -0.0001 -835.6444 -278.1089 -59.4845 0.0007 -0.0216 -0.0001 0.0009 -0.0293 0.0011 -179.3328 -192.7619 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