Gaussian 09 GINC-KIMIK2021 CBGUSER 000222762 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.98829999999992 0 1 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11430.inp" -scrdir="/scratch/" chk=000222762.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 5 9 6 10 9 17 18 6 7 8 11 12 13 14 15 16 10 1.8549 1.3585 1.3773 1.3601 1.3326 1.3865 1.01 1.0121 1.4343 1.4902 1.4904 1.1036 1.1 1.1003 1.099 1.0988 1.1038 1.4246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 6 9 9 17 2 2 6 3 3 5 5 5 5 11 11 12 6 6 6 14 14 15 2 2 4 1 1 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 17 18 18 6 7 7 5 8 8 11 12 13 12 13 13 14 15 16 15 16 16 4 10 10 3 9 9 117.8311 117.5588 118.8952 117.5257 115.1707 121.6754 116.6103 121.7131 120.2447 117.6886 122.0665 112.007 111.3156 111.1789 107.2288 107.1207 107.7558 111.4077 111.4823 111.4398 108.2019 107.019 107.0633 119.7746 118.8595 121.2449 113.7623 122.4195 123.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 9 9 5 5 10 10 6 6 17 17 18 18 2 2 7 7 2 2 2 6 6 6 3 3 3 5 5 5 2 2 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 9 9 6 6 10 10 9 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 7 4 10 5 8 1 9 2 10 2 10 3 8 3 8 11 12 13 11 12 13 14 15 16 14 15 16 1 3 1 3 -0.9566 179.4497 -174.6064 1.4445 0.398 -179.7089 179.6015 0.1394 -158.9527 25.0929 -12.2918 171.7538 0.0138 -179.8746 179.5868 -0.3015 -0.1294 119.9122 -119.9388 -179.723 -59.6814 60.4676 119.5461 -119.466 0.0933 -60.5628 60.4251 179.9844 179.4875 -1.0957 -4.5218 174.8949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 2850 NPrTT= 14247 LenC2= 2776 LenP2D= 10084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.07D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00744 0.00893 0.00902 0.01380 0.01458 0.01700 0.01867 0.01940 0.02007 0.02299 0.03020 0.07193 0.07289 0.07409 0.07429 0.13001 0.15971 0.16000 0.16000 0.16001 0.16035 0.16075 0.16500 0.18707 0.23910 0.24955 0.25000 0.25005 0.25665 0.25917 0.27576 0.33278 0.33304 0.33425 0.33483 0.33663 0.33725 0.33807 0.34294 0.38985 0.42180 0.45766 0.46445 0.47792 0.49028 0.51390 0.53322 0.59494 RFO step: Lambda=-1.04838433D-06. 1 2 3 0.00163418 0.00000323 0.00000000 0.00001036 0.00001013 0.00001013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.77921 2.58212 2.59017 2.59459 2.49798 2.59627 1.92248 1.92279 2.70131 2.85551 2.85214 2.07955 2.09070 2.09073 2.09135 2.09137 2.08043 2.70799 2.08451 2.09304 2.10438 2.06724 2.11156 2.11839 2.04265 2.12214 2.06710 2.06395 2.15214 1.91378 1.94300 1.94279 1.89865 1.89843 1.86579 1.94908 1.94945 1.90836 1.86736 1.89398 1.89386 2.06107 2.05903 2.16308 2.06410 2.07478 2.14430 0.00042 -3.13900 -3.13801 0.00081 0.00009 3.14099 3.14054 0.00120 3.13868 0.00005 0.00233 -3.13630 -0.00092 3.14141 3.13841 -0.00246 0.00026 2.10215 -2.10120 -3.13915 -1.03726 1.04257 2.09605 -2.09671 -0.00029 -1.04627 1.04416 3.14058 -3.14101 -0.00168 -0.00237 3.13696 -0.00019 0.00005 -0.00011 -0.00005 0.00015 -0.00008 -0.00010 -0.00009 -0.00002 0.00003 0.00015 -0.00001 0.00002 0.00003 0.00005 0.00004 -0.00003 -0.00018 0.00006 -0.00006 0.00006 -0.00007 0.00002 -0.00014 0.00009 0.00004 0.00011 -0.00002 -0.00008 -0.00009 -0.00003 0.00004 0.00006 0.00005 -0.00003 0.00006 -0.00001 -0.00009 -0.00004 0.00003 0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 -0.00007 -0.00011 0.00000 0.00002 0.00004 0.00008 -0.00002 0.00009 -0.00003 0.00001 -0.00011 0.00000 -0.00003 0.00006 0.00004 0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00009 0.00002 0.00003 0.00013 0.00048 -0.00009 0.00005 -0.00006 -0.00032 0.00001 -0.00007 0.00002 0.00005 -0.00002 0.00006 -0.00002 -0.00006 -0.00005 -0.00006 -0.00006 -0.00001 0.00012 0.00000 -0.00001 -0.00006 -0.00011 0.00034 0.00016 -0.00022 0.00007 -0.00015 -0.00005 0.00020 0.00004 -0.00020 -0.00011 0.00015 0.00010 0.00004 -0.00010 -0.00021 0.00003 0.00002 0.00014 0.00013 -0.00013 -0.00027 0.00041 -0.00006 -0.00022 0.00028 0.00028 -0.00058 -0.00178 0.00045 0.00081 0.00122 0.00271 -0.00008 0.00252 0.00014 -0.00002 -0.00240 -0.00093 -0.00137 -0.00003 -0.00047 0.00049 0.00058 0.00042 -0.00037 -0.00028 -0.00044 -0.00001 -0.00020 -0.00015 0.00043 0.00024 0.00030 -0.00338 -0.00058 -0.00100 0.00180 -0.00165 0.00017 -0.00023 -0.00002 0.00076 -0.00005 -0.00005 -0.00015 -0.00008 0.00007 0.00023 0.00002 0.00012 0.00014 0.00018 0.00017 -0.00004 -0.00051 0.00012 -0.00019 0.00049 -0.00008 -0.00041 -0.00062 0.00059 0.00004 0.00061 -0.00002 -0.00058 -0.00037 0.00009 0.00036 0.00004 0.00015 -0.00026 0.00038 0.00019 -0.00035 -0.00029 0.00000 0.00007 0.00018 0.00060 -0.00077 -0.00003 0.00055 -0.00052 -0.00039 -0.00230 -0.00163 -0.00063 -0.00042 0.00025 -0.00071 -0.00063 0.00101 -0.00006 -0.00033 -0.00140 0.00096 0.00025 0.00295 0.00224 0.00046 0.00031 0.00029 -0.00145 -0.00159 -0.00162 -0.00031 -0.00030 -0.00032 0.00040 0.00041 0.00039 0.00126 0.00119 0.00233 0.00226 -0.00116 0.00009 -0.00018 -0.00007 0.00045 -0.00004 -0.00012 -0.00012 -0.00003 0.00004 0.00029 0.00000 0.00006 0.00009 0.00013 0.00010 -0.00006 -0.00038 0.00012 -0.00020 0.00038 -0.00024 -0.00012 -0.00046 0.00036 0.00010 0.00045 -0.00007 -0.00038 -0.00033 -0.00011 0.00025 0.00019 0.00024 -0.00022 0.00028 -0.00002 -0.00032 -0.00028 0.00014 0.00020 0.00004 0.00032 -0.00036 -0.00009 0.00033 -0.00024 -0.00012 -0.00288 -0.00342 -0.00018 0.00038 0.00147 0.00200 -0.00071 0.00353 0.00008 -0.00035 -0.00380 0.00003 -0.00112 0.00291 0.00176 0.00095 0.00089 0.00071 -0.00182 -0.00187 -0.00206 -0.00032 -0.00050 -0.00046 0.00083 0.00065 0.00069 -0.00212 0.00061 0.00133 0.00405 3.77805 2.58220 2.58999 2.59451 2.49843 2.59623 1.92236 1.92267 2.70128 2.85556 2.85243 2.07955 2.09075 2.09082 2.09148 2.09147 2.08037 2.70761 2.08464 2.09284 2.10476 2.06699 2.11143 2.11793 2.04302 2.12224 2.06755 2.06388 2.15176 1.91345 1.94289 1.94303 1.89884 1.89867 1.86557 1.94936 1.94943 1.90804 1.86708 1.89411 1.89406 2.06112 2.05935 2.16272 2.06402 2.07510 2.14406 0.00030 3.14131 -3.14142 0.00063 0.00047 -3.14072 -3.14064 0.00049 -3.14098 0.00013 0.00197 -3.14011 -0.00088 3.14029 3.14132 -0.00070 0.00121 2.10305 -2.10050 -3.14097 -1.03913 1.04051 2.09572 -2.09721 -0.00075 -1.04545 1.04481 3.14126 3.14006 -0.00107 -0.00104 3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000068 0.007312 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125545e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 5 9 6 10 9 17 18 6 7 8 11 12 13 14 15 16 10 1.9999 1.3664 1.3707 1.373 1.3219 1.3739 1.0173 1.0175 1.4295 1.5111 1.5093 1.1005 1.1063 1.1064 1.1067 1.1067 1.1009 1.433 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 6 9 9 17 2 2 6 3 3 5 5 5 5 11 11 12 6 6 6 14 14 15 2 2 4 1 1 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 17 18 18 6 7 7 5 8 8 11 12 13 12 13 13 14 15 16 15 16 16 4 10 10 3 9 9 119.4338 119.9225 120.572 118.444 120.9833 121.3748 117.0355 121.5896 118.436 118.2555 123.3085 109.6515 111.3258 111.3136 108.7848 108.7718 106.9017 111.6742 111.6954 109.3408 106.9918 108.5168 108.5099 118.0908 117.9735 123.9354 118.2644 118.876 122.8594 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 9 9 5 5 10 10 6 6 17 17 18 18 2 2 7 7 2 2 2 6 6 6 3 3 3 5 5 5 2 2 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 5 5 9 9 6 6 10 10 9 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 6 7 4 10 5 8 1 9 2 10 2 10 3 8 3 8 11 12 13 11 12 13 14 15 16 14 15 16 1 3 1 0.0242 180.1487 -179.7945 0.0461 0.005 -180.0346 -180.0601 0.0688 -180.1668 0.0028 0.1334 -179.6969 -0.0524 179.9893 179.8174 -0.1409 0.0152 120.4445 -120.3901 -179.8601 -59.4308 59.7346 120.0946 -120.1327 -0.0166 -59.9471 59.8257 179.9417 180.0336 -0.0961 -0.1358 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.146592 0.000000 2.684920 2.832823 0.000000 3.163026 2.390777 3.683885 0.000000 4.553539 1.358524 2.423283 3.613954 0.000000 3.971171 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-0.09251 -0.05780 -0.04324 -0.03644 0.00527 -0.00319 0.00734 -0.00805 -0.05369 -0.03724 -0.06733 -0.01765 -0.05167 -0.00046 -0.00172 0.03380 0.04659 -0.06068 -0.07817 0.01294 0.00464 0.04676 0.02973 0.11529 0.02471 0.08538 -0.08143 -0.07342 0.04260 0.00517 -0.01101 0.01166 0.00134 0.02120 -0.00157 0.01382 0.02236 0.08307 -0.16132 -0.06760 -0.01869 -0.00332 -0.08162 -0.01420 -0.24708 0.00072 0.00085 0.04089 -0.62160 0.68918 -0.31992 -0.08947 0.64538 0.40026 -0.29096 0.13121 -0.00099 -0.04858 0.09729 -0.39316 -0.03887 -0.53247 0.28158 0.05761 0.00092 -0.00041 0.00618 0.00654 -0.00085 -0.00398 -0.01502 0.00541 -0.00705 0.00021 0.00023 -0.00015 -0.00076 0.00088 0.00088 0.00032 0.00032 0.00040 0.00347 0.01618 0.00145 -0.00330 0.00365 -0.00136 -0.03405 -0.03018 -0.00317 0.05749 -0.05025 0.12730 0.00912 0.00090 -0.00871 0.00286 -0.00058 -0.00388 0.02054 0.00152 -0.00429 -0.01623 0.02664 0.00389 -0.02566 -0.09100 0.00377 0.04882 -0.02051 -0.02429 -0.34238 -0.11824 0.11077 0.12643 1.08392 -1.08857 -0.73687 -0.40474 -0.65775 0.26345 -0.05231 0.20271 0.65318 0.13998 -0.53718 -0.71008 -0.24044 -0.03575 -0.01137 -0.01106 0.14182 0.17268 -0.02862 -0.55030 0.27330 0.05262 0.71735 0.15371 0.17367 -0.01801 0.10862 -0.09357 -0.32123 0.32136 -0.13868 -0.06794 -0.19122 -0.10578 0.15424 0.45632 -0.05216 0.37572 0.07326 -0.22947 0.23404 0.73006 -0.08736 0.20061 1.69201 0.10004 0.86828 0.11825 0.08774 1.48798 -0.85189 0.60622 0.03973 -0.04208 -0.47698 0.46721 0.02282 0.00536 0.26009 0.17002 0.21343 0.06579 0.69948 -0.20767 -0.27217 -0.02156 -0.03398 -0.03586 -0.04639 0.00663 0.01516 -0.01218 -0.00973 -0.00797 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21326 0.79359 1.07139 1.26916 1.34801 0.24892 0.43044 0.54098 0.02051 0.01723 0.02081 1.15975 0.83032 0.88643 0.75242 0.91556 1.14611 0.86583 -0.11683 0.30287 0.29794 1.15975 0.83026 0.88969 0.74013 0.93904 1.16745 0.82948 -0.16577 0.25669 0.26699 1.15912 0.83123 0.82579 0.76046 0.97262 0.98212 1.18872 0.15879 0.19240 0.53167 1.17442 0.81406 0.77003 0.35373 0.89366 0.90296 0.76244 -0.11747 0.09098 0.21086 1.17436 0.81413 0.76389 0.35118 0.87403 0.90308 0.79972 -0.05272 0.06658 0.21832 1.17416 0.81430 0.72579 0.71625 0.89262 0.93433 0.92544 0.16000 0.23038 0.20553 1.17415 0.81430 0.72555 0.71251 0.90670 0.92105 0.92499 0.17630 0.21767 0.20385 1.17438 0.81425 0.77400 0.23568 0.86077 0.88963 0.80563 -0.04890 0.08177 0.17502 1.17427 0.81420 0.74893 0.61898 0.84165 0.88753 0.87789 -0.01078 0.20952 0.27520 0.50611 0.23854 0.50896 0.26191 0.50870 0.26113 0.51013 0.26302 0.51023 0.26354 0.50591 0.23627 0.49461 0.19290 0.49433 0.18861 0.9273 2.0794 0.7185 2.3875 -56.7761 -70.0565 -69.8222 -7.1605 -2.4366 1.4469 8.7755 -4.5049 -4.2706 -7.1605 -2.4366 1.4469 50.9435 53.0095 -4.2741 13.1965 27.1175 5.5681 26.2758 11.2203 0.6013 -4.1407 -1605.0859 -777.9877 -92.4262 -120.1398 -12.8066 -139.4284 8.3655 6.6150 4.0493 -371.1106 -303.4746 -158.4875 12.2050 -4.3009 -31.3260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.245448 0.000000 2.872374 2.794950 0.000000 3.224253 2.353653 3.684256 0.000000 4.715137 1.366398 2.407832 3.605682 0.000000 4.175604 2.438086 1.372997 4.158115 1.429472 0.000000 6.225997 2.455076 3.806190 4.806258 1.511073 2.567045 0.000000 5.326059 3.835883 2.474893 5.667190 2.586676 1.509288 3.049951 0.000000 2.970001 1.370656 2.420008 1.373887 2.363568 2.784321 3.726324 4.293323 0.000000 1.999871 2.403090 1.321876 2.477754 2.715351 2.333057 4.226324 3.697516 1.433008 0.000000 6.662927 2.508757 4.555515 4.704900 2.147736 3.463701 1.100452 4.131424 3.879006 4.703388 0.000000 6.713541 3.199730 4.174766 5.499781 2.173315 2.890639 1.106349 3.020898 4.387796 4.744837 1.794184 0.000000 6.716198 3.199295 4.177499 5.498835 2.173177 2.892443 1.106369 3.022953 4.388657 4.747362 1.794055 1.777579 0.000000 6.024797 4.212735 3.219064 6.168463 2.925845 2.176356 3.040386 1.106696 4.820376 4.362331 4.105444 3.158961 2.612073 0.000000 6.025690 4.212667 3.219518 6.170141 2.925408 2.176625 3.037215 1.106704 4.820720 4.362504 4.101971 2.606887 3.156726 1.779163 0.000000 5.144150 4.580507 2.529640 6.106726 3.472448 2.142561 4.128511 1.100916 4.757658 3.850876 5.195246 4.085291 4.088393 1.791833 1.791761 0.000000 2.745125 3.283694 4.023283 1.017332 4.440004 4.763957 5.733777 6.249556 2.084305 2.709452 5.699393 6.397698 6.396711 6.805047 6.807489 6.540028 0.000000 4.238262 2.523601 4.481073 1.017497 3.885425 4.720841 4.836759 6.213219 2.062651 3.377718 4.503321 5.562061 5.558641 6.634342 6.637162 6.781408 1.770879 0.000000 1.8357322 0.5500956 0.4255334 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2850 NPrTT= 14247 LenC2= 2778 LenP2D= 10052. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.10D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -410.370879831887 -410.407020350309 -0.036140518423 -410.516403590964 -0.109383240655 -410.520000760987 -0.003597170023 -410.543222763344 -0.023222002358 -410.544592332804 -0.001369569460 -410.544678872083 -0.000086539279 -410.544700716013 -0.000021843930 -410.544703164999 -0.000002448986 -410.544703321047 -0.000000156048 -410.544703338361 -0.000000017314 -410.544703339334 -0.000000000973 -410.544703339426 -0.000000000092 -410.544703339432 -0.000000000006 -410.544703339431 0.000000000001 -410.544703339 15 4.000961580264e+02 -1.922154764760e+03 6.256673960852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24856012. IVT= 61057 IEndB= 61057 NGot= 939524096 MDV= 915633884 LenX= 915633884 LenY= 915619754 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.64845914e-01 8.18115099e-01 2.82693756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046774649 -0.016940659 0.000801858 -0.015894621 0.000211681 -0.001330265 0.009716570 0.004043825 0.000760289 0.008262957 0.003452506 0.008065465 -0.004035865 -0.004790118 0.001201877 0.003327972 0.006003657 0.000165538 0.009617847 0.008567459 -0.000172701 0.005404911 -0.010785899 -0.000626319 0.000596257 0.001769628 -0.004593016 0.023478249 0.008713972 -0.000300035 -0.004253803 -0.002043939 0.000072729 0.003780231 -0.002584440 0.002204819 0.003617344 -0.002532159 -0.002188483 0.004934195 0.001822291 -0.002701998 0.004961177 0.001852461 0.002700429 -0.003349446 0.002514150 0.000096766 -0.008287279 -0.007172366 -0.001788205 0.004897952 0.007897949 -0.002368750 0.046774649 0.009040671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -410.555630071215 -410.555725112143 -0.000095040928 -410.555722461845 0.000002650298 -410.555726228897 -0.000003767051 -410.555726315062 -0.000000086165 -410.555726368490 -0.000000053428 -410.555726369405 -0.000000000915 -410.555726369510 -0.000000000105 -410.555726369530 -0.000000000020 -410.555726369534 -0.000000000003 -410.555726370 10 3.997722280246e+02 -1.913285728576e+03 6.213915457103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24855359. IVT= 61057 IEndB= 61057 NGot= 939524096 MDV= 915633884 LenX= 915633884 LenY= 915619754 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026894 -14.022708 -14.013901 -10.002308 -9.987811 -9.959848 -9.953155 -9.901418 -9.898369 -0.924252 -0.866774 -0.827576 -0.751827 -0.720981 -0.667364 -0.634971 -0.583787 -0.569552 -0.514277 -0.488008 -0.453820 -0.416362 -0.416027 -0.380888 -0.374600 -0.368475 -0.358307 -0.352229 -0.343873 -0.314964 -0.282789 -0.264234 -0.250096 -0.243429 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1.06593 -1.43240 0.13796 -0.87558 -1.54271 -0.41888 -0.91871 0.00843 -0.90707 -0.00677 0.10863 0.32118 -0.00250 -0.17005 -0.03869 0.51888 0.04478 0.55324 0.48356 -0.80573 0.00722 -0.00282 -0.01732 -0.01046 0.00775 0.00937 -0.00928 0.02760 -0.02845 0.00029 0.00006 0.00002 0.00014 -0.00017 -0.00002 0.00007 -0.00001 -0.00002 0.02987 0.07517 -0.06855 -0.04860 0.02586 -0.02264 -0.08014 -0.07448 -0.02456 0.12823 -0.09927 0.20560 0.00047 -0.00896 0.00133 0.00005 0.00001 -0.00827 0.01957 -0.00370 -0.00011 -0.00006 0.00918 0.00005 -0.02129 0.02842 0.00001 -0.00004 -0.00395 0.00037 -0.05043 0.00036 -0.00369 0.00413 0.13132 -0.09139 -0.02321 -0.06105 -0.00805 0.00444 -0.00004 -0.00481 0.01581 -0.04927 -0.04891 -0.00119 0.04386 -0.07894 -0.00006 -0.00038 -0.00005 -0.04557 0.08703 -0.08246 -0.00883 0.00090 0.05741 0.10719 -0.05557 0.00043 0.04992 -0.11237 0.03737 -0.01022 0.00386 -0.00100 0.02060 0.00055 0.03375 -0.00067 0.00469 -0.04268 0.00049 -0.17895 -0.09181 0.00706 -0.00140 -0.12118 0.06874 0.34494 -0.18713 0.01119 -0.05345 0.64607 0.46191 0.20361 -0.00189 0.17086 -0.24545 0.86967 0.15426 0.00087 0.07476 0.16313 -0.47039 -0.04296 -0.47108 -0.27020 0.07088 0.00051 -0.00163 0.00932 0.00137 -0.00362 -0.00418 -0.01415 0.00487 0.00783 -0.00012 0.00034 -0.00022 -0.00059 0.00069 0.00100 0.00032 0.00037 0.00038 0.00650 0.02030 0.00155 -0.00323 0.00405 0.00078 -0.03170 -0.02958 -0.00539 0.05335 -0.05828 0.11403 0.00059 -0.01216 0.01951 0.00028 0.00002 -0.00848 0.01802 0.00288 -0.00017 0.00006 0.02465 -0.00006 -0.02493 0.08351 0.00056 -0.00031 -0.05269 0.00063 -0.39921 0.00154 0.13009 0.03604 1.24035 -0.95669 -0.49481 -0.80454 -0.36602 0.41467 0.00175 -0.19859 0.59936 0.40059 -0.67183 -0.01847 0.55898 -0.28873 -0.00041 -0.00148 0.00042 -0.23710 0.13120 -0.54559 0.16245 0.00793 0.58509 0.18174 0.10730 -0.00279 0.05095 -0.29165 0.23839 -0.23185 -0.05377 -0.00167 -0.12140 0.00442 0.16618 -0.00093 0.11336 0.26053 0.00461 -0.20679 0.24712 -0.49677 -0.00707 -0.15865 -1.57741 -0.75124 1.79095 0.00035 0.20878 -1.47740 -0.39600 -0.34104 0.00355 0.31724 -0.17867 -0.19283 0.00497 0.00170 0.28033 0.25266 0.09085 0.08517 0.83908 0.15258 -0.16268 -0.02490 -0.03717 -0.04405 -0.00552 0.01892 0.01800 -0.00518 -0.02120 0.01030 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21628 0.77851 1.02947 1.28087 1.34517 0.26841 0.48087 0.56528 0.01839 0.01879 0.02392 1.15972 0.83035 0.88421 0.74617 0.91508 1.14345 0.87534 -0.11306 0.31388 0.30402 1.15967 0.83039 0.88197 0.73323 0.93715 1.17730 0.83560 -0.17228 0.26705 0.27427 1.15904 0.83134 0.81876 0.74377 0.97553 0.98088 1.20134 0.16606 0.21094 0.53447 1.17445 0.81407 0.76959 0.36675 0.88691 0.90191 0.75818 -0.11083 0.08803 0.21062 1.17439 0.81415 0.76242 0.36114 0.85676 0.89851 0.80847 -0.04136 0.05647 0.22107 1.17418 0.81431 0.72555 0.72092 0.88458 0.93142 0.92247 0.16106 0.22414 0.20716 1.17418 0.81432 0.72512 0.71660 0.89953 0.91708 0.92159 0.17646 0.21304 0.20597 1.17440 0.81425 0.77726 0.23210 0.86350 0.89039 0.80110 -0.04790 0.05259 0.17534 1.17438 0.81425 0.74411 0.63766 0.81964 0.85831 0.86592 0.04468 0.19857 0.25457 0.50709 0.23970 0.50637 0.26424 0.50637 0.26426 0.50709 0.26655 0.50709 0.26664 0.50667 0.23637 0.48543 0.18637 0.48712 0.18455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N N C C C C C C H H H H H H H H -0.025947 -0.059159 0.075657 -0.622122 0.140313 0.087982 -0.765787 -0.763906 0.266958 -0.412082 0.253204 0.229392 0.229371 0.226359 0.226273 0.256961 0.328199 0.328334 0.00000 5.21829806e-01 9.69968400e-01 -9.88894690e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3264 2.4654 -0.0251 2.7997 -57.5149 -69.8807 -70.3338 -8.5141 -0.1753 0.2019 8.3949 -3.9709 -4.4240 -8.5141 -0.1753 0.2019 61.6571 57.4480 -8.5620 16.9827 31.1835 -1.9717 29.5766 11.9680 -2.6076 -0.5952 -1705.8230 -781.3393 -93.9147 -145.6120 14.5706 -158.5593 2.9642 17.8623 1.1511 -397.3529 -324.7480 -160.7024 1.7552 4.5339 -36.0061 0 -410.5557264 4.699E-9 1.256E-4 6.241366,-2.9522412,-3.2891247,-6.3300367,-0.1303536,0.1500954 C01 [X(C6H8Br1N3)] 0.5218298 0.9699684 -0.0098889 @ 0.000186523 0.000060404 0.000039944 -0.000206459 -0.000109285 0.000022509 0.000191762 -0.000155357 0.000044282 -0.000107583 -0.000081138 0.000048960 0.000193559 0.000054784 0.000265113 -0.000351816 0.000130586 0.000073418 0.000053178 0.000089773 -0.000138699 0.000083644 -0.000160720 -0.000051850 0.000135919 -0.000032547 -0.000313370 -0.000357447 0.000209297 -0.000087179 -0.000075446 -0.000011507 0.000000871 0.000004725 -0.000040662 0.000003161 0.000050200 -0.000034761 0.000006322 0.000081400 0.000027362 -0.000010963 0.000049670 0.000053251 0.000010235 -0.000042622 0.000053751 -0.000007112 0.000081740 0.000046125 0.000032478 0.000029053 -0.000099360 0.000061880 193.98829999999992 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000222762 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.98829999999992 0 1 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28940.inp" -scrdir="/scratch/" chk=000222762-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 000222762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000397 0.000133 0.011797 0.003897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.022560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.5661988134 117 267 117 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.245448 0.000000 2.872374 2.794951 0.000000 3.224253 2.353653 3.684256 0.000000 4.715138 1.366399 2.407833 3.605683 0.000000 4.175604 2.438086 1.372998 4.158115 1.429472 0.000000 6.225997 2.455076 3.806190 4.806258 1.511072 2.567044 0.000000 5.326059 3.835883 2.474893 5.667190 2.586676 1.509288 3.049951 0.000000 2.970001 1.370656 2.420008 1.373887 2.363569 2.784321 3.726324 4.293324 0.000000 1.999871 2.403091 1.321876 2.477755 2.715352 2.333058 4.226324 3.697516 1.433008 0.000000 6.662927 2.508757 4.555515 4.704900 2.147735 3.463701 1.100452 4.131425 3.879006 4.703389 0.000000 6.713541 3.199730 4.174766 5.499781 2.173314 2.890638 1.106349 3.020898 4.387796 4.744837 1.794183 0.000000 6.716198 3.199295 4.177499 5.498835 2.173177 2.892443 1.106369 3.022954 4.388657 4.747363 1.794055 1.777579 0.000000 6.024797 4.212735 3.219064 6.168463 2.925846 2.176356 3.040386 1.106697 4.820376 4.362331 4.105444 3.158961 2.612073 0.000000 6.025690 4.212668 3.219519 6.170142 2.925408 2.176625 3.037215 1.106704 4.820720 4.362505 4.101971 2.606887 3.156726 1.779163 0.000000 5.144150 4.580507 2.529640 6.106726 3.472449 2.142561 4.128511 1.100916 4.757659 3.850876 5.195247 4.085292 4.088393 1.791833 1.791762 0.000000 2.745125 3.283693 4.023282 1.017331 4.440005 4.763957 5.733776 6.249556 2.084304 2.709452 5.699393 6.397698 6.396710 6.805047 6.807489 6.540028 0.000000 4.238262 2.523600 4.481073 1.017497 3.885425 4.720841 4.836758 6.213219 2.062651 3.377718 4.503321 5.562061 5.558640 6.634342 6.637162 6.781409 1.770879 0.000000 C6H8BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:8,7,6,5,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18BrN2N2NC3C3CCC3C3HHHHHHHH/rB:;;;s2;s3s5;s5;s6;s2s4;s1s3s9;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 1.8357318 0.5500957 0.4255334 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= 2850 NPrTT= 14247 LenC2= 2778 LenP2D= 10052. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.10D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -410.387101998857 -410.386267482320 0.000834516537 -410.495873620487 -0.109606138166 -410.183274248734 0.312599371753 -410.524457511304 -0.341183262570 -410.553897210059 -0.029439698755 -410.555554995810 -0.001657785751 -410.555684670655 -0.000129674844 -410.555698792872 -0.000014122217 -410.555699899182 -0.000001106310 -410.555700023349 -0.000000124167 -410.555700029576 -0.000000006227 -410.555700031075 -0.000000001498 -410.555700031160 -0.000000000085 -410.555700031176 -0.000000000016 -410.555700031 15 3.997722674203e+02 -1.913285723072e+03 6.213915568071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24855551. IVT= 61249 IEndB= 61249 NGot= 939524096 MDV= 915633692 LenX= 915633692 LenY= 915619562 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523795 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24848326. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.12D-15 1.75D-09 XBig12= 4.12D+02 1.36D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.12D-15 1.75D-09 XBig12= 1.26D+02 2.24D+00. 54 vectors produced by pass 2 Test12= 5.12D-15 1.75D-09 XBig12= 8.24D-01 1.21D-01. 54 vectors produced by pass 3 Test12= 5.12D-15 1.75D-09 XBig12= 6.75D-04 2.68D-03. 35 vectors produced by pass 4 Test12= 5.12D-15 1.75D-09 XBig12= 1.44D-07 4.93D-05. 7 vectors produced by pass 5 Test12= 5.12D-15 1.75D-09 XBig12= 8.59D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 5.12D-15 1.75D-09 XBig12= 9.06D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.272 8.213 107.526 -0.001 0.016 47.449 325.868 22.334 214.728 -0.056 0.000 72.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.300S Mon Dec 4 08:29:14 2017 -14.02690 -14.02271 -14.01390 -10.00230 -9.98781 -9.95985 -9.95315 -9.90142 -9.89837 -0.92425 -0.86677 -0.82758 -0.75183 -0.72098 -0.66737 -0.63497 -0.58378 -0.56955 -0.51427 -0.48801 -0.45382 -0.41636 -0.41602 -0.38089 -0.37460 -0.36848 -0.35831 -0.35223 -0.34387 -0.31496 -0.28279 -0.26424 -0.25010 -0.24343 -0.21300 -0.19718 -0.07676 -0.05308 -0.04549 0.03570 0.05406 0.05506 0.07404 0.08047 0.08804 0.10868 0.11094 0.12534 0.13647 0.14612 0.16576 0.18920 0.19764 0.20044 0.21059 0.21414 0.22101 0.24515 0.27865 0.28614 0.29324 0.29821 0.31006 0.33585 0.35948 0.36309 0.37096 0.37571 0.38173 0.39312 0.40263 0.40494 0.41563 0.43673 0.45845 0.46929 0.47634 0.49045 0.53045 0.54109 0.56619 0.57433 0.58708 0.61146 0.66962 0.71142 0.72670 0.76343 0.78550 0.81371 0.85192 0.89797 0.92235 0.93916 0.98409 0.99734 1.02041 1.05278 1.08643 1.11969 1.13413 1.16430 1.19578 1.31990 1.33163 1.43225 1.51656 7.69172 22.32234 22.38328 22.60299 22.61047 22.61347 22.66987 31.46212 31.49912 31.56803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N N C C C C C C H H H H H H H H -0.025937 -0.059186 0.075656 -0.622141 0.140193 0.088066 -0.765884 -0.763869 0.267061 -0.412081 0.253214 0.229415 0.229395 0.226347 0.226263 0.256942 0.328218 0.328330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N N N C C C C C C -0.025937 -0.059186 0.075656 0.034407 0.140193 0.088066 -0.053860 -0.054318 0.267061 -0.412081 0.00000 -7.60830212e-01 7.96542242e-01 5.51231177e-03 1.66271521e+02 8.21257927e+00 1.07526374e+02 -1.12302896e-03 1.56919705e-02 4.74486862e+01 -22.0636 -12.3941 0.0006 0.0007 0.0007 6.2003 32.2729 65.1883 100.0539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4644 65.1866 100.0505 160.1411 176.7432 231.0949 251.1981 273.2124 318.0490 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