Gaussian 09 GINC-KIMIK2027 CBGUSER 000278149 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.9989999999999 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;s2;;s2s4;s5;s1s3s6;s6;s2;s8;s4s10;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5503.inp" -scrdir="/scratch/" chk=000278149.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 000278149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 14 14 14 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 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 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 2 3 4 4 5 6 6 8 8 9 9 9 10 10 11 7 3 5 9 7 5 11 6 7 8 10 12 13 14 15 11 16 17 1.8329 1.3663 1.4029 1.4683 1.3488 1.3763 1.3403 1.4478 1.4305 1.4071 1.3816 1.0901 1.1076 1.1066 1.1066 1.4316 1.0877 1.0987 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 3 3 5 2 5 2 2 4 5 5 7 1 1 3 6 6 10 2 2 2 13 13 14 8 8 11 4 4 10 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 9 9 7 11 4 6 6 7 8 8 3 6 6 10 12 12 13 14 15 14 15 15 11 16 16 10 17 17 110.7484 121.7936 127.458 107.3574 114.697 128.9214 106.4397 124.6389 103.8445 118.0861 138.0695 114.5723 133.8177 111.61 117.5095 120.1279 122.3626 109.85 110.6591 110.6573 108.7926 108.7957 108.0289 120.5595 120.8541 118.5864 124.5091 115.9732 119.5177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 5 9 3 3 9 9 3 3 3 5 5 5 2 2 11 11 5 5 2 2 4 4 5 5 8 8 5 5 7 7 6 6 12 12 8 8 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 3 3 5 5 5 5 9 9 9 9 9 9 7 7 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 4 6 4 6 13 14 15 13 14 15 1 6 2 6 10 17 7 8 7 8 1 3 1 3 10 12 10 12 11 16 11 16 4 17 4 17 0.0029 179.9769 -179.9973 -0.0077 0.0306 -179.9799 179.8828 -59.9748 59.7377 -0.1479 119.9945 -120.2929 179.9963 0.0033 179.9932 0.0054 -0.0135 -179.9834 0.009 -179.9883 179.9991 0.0018 -179.999 -0.0078 -0.0024 179.9888 -0.0011 179.9976 -179.9973 0.0014 -0.0063 179.9958 179.995 -0.003 0.0148 179.9836 -179.9873 -0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 95 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2914 LenP2D= 10727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.39D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00788 0.01247 0.01653 0.01695 0.01759 0.01846 0.01882 0.01964 0.01977 0.02027 0.02177 0.02240 0.07408 0.07717 0.14061 0.16000 0.16000 0.16002 0.16015 0.16106 0.17121 0.22197 0.23097 0.23593 0.24938 0.25029 0.25984 0.30299 0.32885 0.32963 0.32983 0.33823 0.34805 0.35096 0.36377 0.36999 0.38932 0.40376 0.42245 0.43884 0.44859 0.47489 0.50169 0.53007 0.55533 RFO step: Lambda=-7.78860119D-06. 1 2 3 0.00148738 0.00000107 0.00000000 0.00000064 0.00000009 0.00000009 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 D33 D34 D35 D36 D37 D38 3.64674 2.64426 2.62423 2.76296 2.56168 2.56596 2.56998 2.72660 2.70588 2.67802 2.66146 2.06907 2.08079 2.08344 2.08340 2.70438 2.06691 2.06996 1.94323 2.10670 2.23326 1.83842 1.99512 2.20999 1.86597 2.20722 1.81263 2.05245 2.41810 2.10406 2.21460 1.96452 2.04134 2.11791 2.12394 1.87533 1.92584 1.92567 1.91573 1.91587 1.90529 2.10235 2.10886 2.07198 2.16789 2.02007 2.09522 0.00004 3.14132 -3.14158 -0.00001 0.00034 -3.14127 3.13999 -1.05508 1.05180 -0.00197 2.08615 -2.09015 3.14154 -0.00005 3.14158 0.00001 -0.00001 -3.14157 -0.00002 -3.14158 3.14155 0.00000 -3.14155 0.00004 0.00000 3.14159 0.00000 3.14157 -3.14154 0.00003 0.00000 3.14159 -3.14157 0.00001 0.00000 3.14156 -3.14158 -0.00002 -0.00062 0.00048 0.00002 -0.00051 -0.00115 0.00070 0.00001 -0.00009 0.00082 -0.00029 -0.00026 -0.00003 -0.00003 0.00011 0.00011 -0.00041 0.00000 0.00006 0.00024 -0.00045 0.00020 -0.00009 0.00000 0.00055 -0.00030 -0.00025 -0.00001 -0.00008 0.00009 -0.00018 0.00002 0.00016 0.00033 -0.00015 -0.00018 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00008 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00063 -0.00006 0.00011 -0.00032 -0.00001 0.00015 0.00028 -0.00008 -0.00018 0.00006 -0.00005 0.00006 -0.00001 -0.00001 -0.00016 -0.00002 -0.00001 -0.00027 0.00001 0.00026 0.00008 -0.00009 -0.00020 0.00012 0.00008 -0.00006 -0.00006 0.00013 0.00062 -0.00075 0.00014 -0.00004 0.00014 -0.00009 0.00012 -0.00006 -0.00006 -0.00002 -0.00002 0.00004 0.00017 -0.00019 0.00002 -0.00005 -0.00008 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00241 0.00123 0.00004 -0.00147 -0.00229 0.00143 0.00017 -0.00006 0.00200 -0.00069 -0.00049 -0.00009 -0.00013 0.00033 0.00033 -0.00114 0.00004 0.00016 0.00113 -0.00198 0.00085 -0.00074 0.00031 0.00181 -0.00101 -0.00080 0.00003 -0.00036 0.00033 -0.00024 -0.00034 0.00058 0.00124 -0.00042 -0.00082 -0.00056 0.00021 0.00023 -0.00006 -0.00008 0.00025 -0.00049 -0.00017 0.00066 0.00011 -0.00022 0.00011 0.00000 0.00003 0.00001 -0.00007 -0.00002 -0.00010 0.00015 -0.00014 0.00046 0.00018 -0.00011 0.00048 0.00000 0.00007 -0.00009 0.00000 0.00003 -0.00004 0.00011 0.00006 0.00003 -0.00002 -0.00003 -0.00011 0.00002 -0.00006 0.00000 0.00003 -0.00006 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00005 0.00002 -0.00257 0.00186 -0.00002 -0.00136 -0.00261 0.00143 0.00032 0.00022 0.00192 -0.00087 -0.00043 -0.00014 -0.00007 0.00032 0.00033 -0.00130 0.00001 0.00015 0.00086 -0.00196 0.00110 -0.00066 0.00022 0.00161 -0.00089 -0.00072 -0.00003 -0.00043 0.00045 0.00038 -0.00110 0.00072 0.00119 -0.00028 -0.00091 -0.00045 0.00015 0.00018 -0.00008 -0.00010 0.00028 -0.00032 -0.00037 0.00069 0.00005 -0.00030 0.00025 0.00000 0.00003 0.00001 -0.00007 -0.00002 -0.00010 0.00017 -0.00011 0.00045 0.00020 -0.00008 0.00048 0.00000 0.00007 -0.00009 0.00000 0.00003 -0.00004 0.00010 0.00006 0.00003 -0.00002 -0.00003 -0.00011 0.00002 -0.00005 0.00000 0.00003 -0.00006 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00005 0.00002 3.64417 2.64612 2.62421 2.76159 2.55907 2.56739 2.57030 2.72682 2.70781 2.67715 2.66103 2.06893 2.08072 2.08376 2.08372 2.70307 2.06692 2.07010 1.94410 2.10473 2.23436 1.83776 1.99534 2.21160 1.86508 2.20650 1.81260 2.05203 2.41856 2.10444 2.21351 1.96524 2.04253 2.11763 2.12303 1.87488 1.92599 1.92584 1.91565 1.91577 1.90557 2.10203 2.10850 2.07266 2.16794 2.01977 2.09547 0.00004 3.14135 -3.14158 -0.00008 0.00032 -3.14137 3.14015 -1.05520 1.05226 -0.00177 2.08607 -2.08967 3.14154 0.00002 3.14149 0.00001 0.00002 3.14158 0.00009 -3.14151 3.14158 -0.00002 -3.14158 -0.00007 0.00002 3.14153 0.00000 -3.14158 3.14158 0.00000 0.00003 -3.14157 -3.14158 0.00001 -0.00004 3.14158 3.14156 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001154 0.000236 0.004318 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.636315e-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 2 3 4 4 5 6 6 8 8 9 9 9 10 10 11 7 3 5 9 7 5 11 6 7 8 10 12 13 14 15 11 16 17 1.9298 1.3993 1.3887 1.4621 1.3556 1.3579 1.36 1.4429 1.4319 1.4171 1.4084 1.0949 1.1011 1.1025 1.1025 1.4311 1.0938 1.0954 -DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 5 2 5 2 2 4 5 5 7 1 1 3 6 6 10 2 2 2 13 13 14 8 8 11 4 4 10 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 9 9 7 11 4 6 6 7 8 8 3 6 6 10 12 12 13 14 15 14 15 15 11 16 16 10 17 17 111.339 120.7048 127.9561 105.3336 114.3122 126.6232 106.9124 126.4643 103.856 117.597 138.547 120.5536 126.8874 112.5589 116.96 121.3474 121.6926 107.4483 110.3424 110.3326 109.7634 109.7712 109.165 120.4556 120.8289 118.7155 124.2109 115.7417 120.0474 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 9 3 3 9 9 3 3 3 5 5 5 2 2 11 11 5 5 2 2 4 4 5 5 8 8 5 5 7 7 6 6 12 12 8 8 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 3 3 5 5 5 5 9 9 9 9 9 9 7 7 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 4 6 4 6 13 14 15 13 14 15 1 6 2 6 10 17 7 8 7 8 1 3 1 3 10 12 10 12 11 16 11 16 4 17 4 0.0021 179.9846 -179.9995 -0.0006 0.0196 -179.9815 179.908 -60.4517 60.264 -0.1127 119.5276 -119.7567 179.9971 -0.0029 179.9992 0.0005 -0.0005 180.0015 -0.001 -179.999 179.9978 -0.0001 -179.9974 0.0025 -0.0002 179.9997 -0.0003 -180.0012 180.0028 0.0019 0.0002 -180.0004 -179.9989 0.0005 0.0002 179.9981 180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 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0.00001 -0.04159 -0.11331 0.07571 0.00012 -0.00003 0.00003 0.03333 0.01809 -0.00008 0.16182 0.00003 0.00012 0.00009 0.02467 0.00005 0.10517 0.00000 -0.10729 -0.12177 0.00046 -0.03526 0.53762 0.57412 -0.51607 -0.28714 -0.19719 0.00033 0.44530 -0.29221 -0.05060 -0.56276 0.00056 -1.27003 -0.21824 -0.79779 0.00146 -0.59223 0.94611 0.00036 -1.50416 -0.00186 -0.53647 -0.15016 0.55517 0.54358 0.86061 -0.00267 0.00087 0.41623 0.29460 0.00076 0.51733 0.12345 -0.00093 -0.56548 1.56290 -1.43109 0.01597 -2.88821 -0.83912 1.07522 0.45559 -0.39754 0.00116 -0.77605 -0.66237 0.76682 -0.52195 0.96270 -0.79761 0.04633 -0.04203 0.83334 0.04424 -1.18286 0.00958 -0.65850 1.33862 -1.49426 -0.34726 -3.31080 0.36800 -1.29375 2.11055 0.69126 -0.35224 -0.10245 -0.06188 -0.03671 -0.05034 -0.05746 0.08868 0.01664 -0.09567 0.07699 -0.00897 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21199 0.80076 1.16607 1.15395 1.36653 0.33842 0.32500 0.53051 0.01760 0.02715 0.01558 1.15923 0.83098 0.83229 0.71123 0.93512 0.97054 1.15102 0.10086 0.07112 0.39708 1.15999 0.83005 0.90522 0.79977 1.06348 0.88606 0.89823 0.18114 -0.02658 0.27395 1.15972 0.83037 0.88626 0.73511 0.92098 1.15812 0.85397 -0.11530 0.27711 0.28669 1.17432 0.81408 0.76592 0.29209 0.85064 0.88437 0.83890 -0.00565 0.16060 0.20839 1.17425 0.81399 0.75248 0.39331 0.90857 0.90820 0.83119 -0.24617 -0.10832 0.22078 1.17426 0.81411 0.73888 0.73544 0.88666 0.83579 0.88794 0.03412 0.00898 0.28034 1.17438 0.81403 0.75784 0.52466 0.92491 0.95703 0.73901 0.01217 0.15125 0.21415 1.17423 0.81440 0.73541 0.70403 0.97716 0.74873 0.96786 0.20155 0.07722 0.20852 1.17435 0.81416 0.75460 0.50504 0.93945 0.91661 0.77568 0.05065 -0.00145 0.25208 1.17443 0.81418 0.76937 0.49659 0.92850 0.90165 0.75033 0.11830 0.15724 0.21985 0.51424 0.22543 0.50238 0.23690 0.50754 0.24348 0.50752 0.24348 0.51575 0.24839 0.51470 0.24418 2.0978 -0.1657 -0.0001 2.1043 -73.3691 -63.7530 -74.7264 6.9955 -0.0014 -0.0006 -2.7529 6.8632 -4.1103 6.9955 -0.0014 -0.0006 111.1307 -61.3439 -0.0260 10.4422 -8.5847 -0.0209 19.1970 -22.2317 -0.0125 0.0013 -1516.4330 -1084.5473 -90.8482 126.2065 0.0244 175.9006 0.0145 0.0089 -0.0116 -423.7405 -292.2634 -217.6641 0.0193 -0.0003 49.0601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 AuxInfo=1/0/N:9,10,8,11,6,7,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;s2;;s2s4;s5;s1s3s6;s6;s2;s8;s4s10;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.048902 0.000000 2.867273 1.399281 0.000000 5.437411 2.453964 3.613824 0.000000 4.157862 1.388683 2.302305 1.357850 0.000000 3.015222 2.275092 2.318885 2.500871 1.442854 0.000000 1.929773 2.190615 1.355583 3.589427 2.263115 1.431892 0.000000 3.702199 3.598125 3.725714 2.910966 2.446342 1.417149 2.664658 0.000000 5.338251 1.462094 2.486970 3.098623 2.561985 3.707985 3.584412 4.962865 0.000000 5.087574 4.095369 4.635665 2.466998 2.724166 2.408649 3.826759 1.408382 5.237501 0.000000 5.770448 3.616947 4.551628 1.359973 2.283383 2.776407 4.145209 2.464709 4.440736 1.431094 0.000000 3.492393 4.470526 4.317753 4.005838 3.456968 2.195800 3.059976 1.094905 5.892886 2.191488 3.467992 0.000000 6.125195 2.077404 3.370803 2.656049 2.646751 4.020989 4.258345 5.077824 1.101106 5.048616 4.004693 6.103643 0.000000 5.587111 2.115180 2.800407 3.842634 3.266566 4.284781 3.984085 5.568629 1.102510 5.910433 5.154787 6.447855 1.802484 0.000000 5.585912 2.115039 2.798978 3.844619 3.267637 4.285289 3.983445 5.569612 1.102487 5.912091 5.156867 6.448579 1.802551 1.796965 0.000000 5.846578 5.189084 5.693115 3.427506 3.815668 3.416103 4.795255 2.181450 6.311777 1.093762 2.179095 2.544141 6.064074 6.980112 6.981902 0.000000 6.862445 4.519414 5.567412 2.084069 3.268246 3.871775 5.233546 3.453953 5.127233 2.194926 1.095373 4.373507 4.494229 5.832735 5.835142 2.505100 0.000000 1.3581531 0.5433347 0.3890535 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= 122 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2918 LenP2D= 10721. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.42D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -447.249906492101 -447.262124101553 -0.012217609451 -447.339821416342 -0.077697314789 -447.345238484184 -0.005417067841 -447.370827494943 -0.025589010759 -447.372765973935 -0.001938478992 -447.372856832966 -0.000090859031 -447.372876468410 -0.000019635444 -447.372876645376 -0.000000176966 -447.372876720010 -0.000000074634 -447.372876731989 -0.000000011979 -447.372876732601 -0.000000000611 -447.372876732612 -0.000000000011 -447.372876732625 -0.000000000013 -447.372876733 14 4.366983466943e+02 -2.124324825774e+03 6.958933209103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30122877. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.25333254e-01 -6.51807008e-02 -2.94614496e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.020683846 0.039921016 0.000000550 0.029595141 -0.011868427 -0.000003368 -0.015562746 -0.007613984 0.000007014 -0.025380821 -0.010023575 0.000013149 0.007097405 0.000639886 -0.000014812 -0.008065036 -0.008633617 0.000012605 0.015547871 -0.027180237 -0.000012476 -0.013169088 0.010603050 0.000001209 -0.002555411 -0.003593116 -0.000002916 0.016843275 -0.006633698 0.000015717 0.012763544 0.007339428 -0.000047515 0.000910201 0.003763384 -0.000002585 -0.001877605 0.006272101 0.000010003 0.001161553 0.002229344 -0.000944088 0.001174704 0.002250185 0.000948913 0.003769262 0.002085935 0.000001785 -0.001568402 0.000442323 0.000016816 0.039921016 0.011023446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -447.381130295467 -447.381223330275 -0.000093034807 -447.381184290165 0.000039040110 -447.381232095326 -0.000047805161 -447.381233593630 -0.000001498305 -447.381233702500 -0.000000108869 -447.381233734963 -0.000000032464 -447.381233735666 -0.000000000703 -447.381233735873 -0.000000000207 -447.381233735904 -0.000000000031 -447.381233735902 0.000000000002 -447.381233736 11 4.364768136070e+02 -2.119755967233e+03 6.937255455220e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30122710. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.089707 -14.051066 -14.022297 -9.987320 -9.986511 -9.956422 -9.944348 -9.943158 -9.941684 -9.929386 -0.987783 -0.886601 -0.810202 -0.753569 -0.747732 -0.723361 -0.647695 -0.611825 -0.582444 -0.536352 -0.490967 -0.478458 -0.450679 -0.443947 -0.414481 -0.395706 -0.383818 -0.382302 -0.364322 -0.359937 -0.344625 -0.301689 -0.271566 -0.266544 -0.264301 -0.243473 -0.231926 -0.213466 -0.095327 -0.050972 -0.044481 -0.016251 0.046893 0.051897 0.052653 0.083063 0.086092 0.092435 0.105403 0.122560 0.124688 0.131793 0.148575 0.164778 0.170014 0.183528 0.197938 0.213272 0.219671 0.236736 0.252561 0.261434 0.264512 0.287409 0.295181 0.311892 0.326097 0.336563 0.337778 0.348148 0.357963 0.380541 0.388500 0.389217 0.395380 0.403175 0.426927 0.451410 0.452145 0.474793 0.477074 0.483922 0.518846 0.531321 0.549389 0.577071 0.578417 0.609137 0.618738 0.621793 0.661179 0.690696 0.709842 0.726477 0.797069 0.861691 0.873779 0.894003 0.949217 0.974734 1.024746 1.038793 1.055832 1.067634 1.103533 1.123598 1.153280 1.205664 1.341947 1.374865 1.415539 1.488078 8.070041 22.286160 22.458526 22.531722 22.560792 22.568127 22.646953 22.718002 31.446409 31.490897 31.529028 22.045448 22.047995 22.046306 15.953134 15.955729 15.956371 15.955465 15.956999 15.952467 15.955675 1.889295 1.904290 1.599105 1.193384 1.557428 1.708962 1.642511 1.688729 1.677658 1.443974 1.574783 1.383373 1.453207 1.136725 1.455828 1.147814 1.035202 1.335196 1.356780 1.376478 1.220910 1.165261 1.005280 1.113781 1.635131 1.388462 1.843453 1.479816 1.703687 1.608074 1.682866 1.848279 0.365052 0.419339 0.208011 1.874277 1.963439 1.465414 1.280606 1.532505 1.245493 1.434468 1.508227 0.918338 1.312808 1.155817 1.197770 1.378879 1.447203 1.548259 1.642255 2.003123 1.255931 1.729474 1.983617 1.328890 1.693780 1.742618 1.353595 1.723765 1.801645 2.398837 2.097607 1.460619 1.428598 2.212926 2.231816 1.138161 1.971357 1.728767 1.408379 3.266266 2.002794 2.365911 2.051834 2.397803 2.581175 2.144473 1.985797 2.055642 2.067231 2.745229 2.319038 2.247769 2.085607 2.915211 2.938277 2.899664 2.841949 2.688182 2.918316 2.962400 2.529151 2.729862 2.589681 2.585635 2.661837 2.631197 3.500691 3.834006 3.576971 4.123694 3.499649 57.400542 57.406004 57.393379 57.396053 57.404357 57.390910 57.384584 80.086693 80.051726 80.063779 4.364768136070D+02 PT378.200S 2018-03-25T18:32:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N C C C C C C C H H H H H H 0.046441 -0.159469 0.028674 0.006973 0.016337 0.351723 -0.396507 -0.269431 -0.609112 -0.181182 -0.330463 0.260329 0.260713 0.248980 0.249008 0.235865 0.241122 0.00000 -9.95642 -9.94435 -9.94316 -9.94168 -9.92939 -0.98778 -0.88660 -0.81020 -0.75357 -0.74773 -0.72336 -0.64769 -0.61183 -0.58244 -0.53635 -0.49097 -0.47846 -0.45068 -0.44395 -0.41448 -0.39571 -0.38382 -0.38230 -0.36432 -0.35994 -0.34463 -0.30169 -0.27157 -0.26654 -0.26430 -0.24347 -0.23193 -0.21347 -0.09533 -0.05097 -0.04448 -0.01625 0.04689 0.05190 0.05265 0.08306 0.08609 0.09244 0.10540 0.12256 0.12469 0.13179 0.14857 0.16478 0.17001 0.18353 0.19794 0.21327 0.21967 0.23674 0.25256 0.26143 0.26451 0.28741 0.29518 0.31189 0.32610 0.33656 0.33778 0.34815 0.35796 0.38054 0.38850 0.38922 0.39538 0.40317 0.42693 0.45141 0.45215 0.47479 0.47707 0.48392 0.51885 0.53132 0.54939 0.57707 0.57842 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21479 0.78974 1.22291 1.07026 1.36550 0.40740 0.29310 0.54623 0.01805 0.02574 0.01696 1.15924 0.83097 0.83207 0.71665 0.92804 0.96821 1.15462 0.10213 0.08761 0.40155 1.16006 0.83000 0.90870 0.82578 1.03855 0.88355 0.89599 0.17454 -0.02306 0.27897 1.15973 0.83036 0.88623 0.74153 0.92304 1.15134 0.85750 -0.10859 0.28090 0.28794 1.17430 0.81407 0.76956 0.25519 0.85867 0.89314 0.83725 -0.01197 0.15322 0.20330 1.17426 0.81400 0.75374 0.39110 0.90665 0.90671 0.83162 -0.26411 -0.08522 0.22496 1.17436 0.81412 0.73631 0.75778 0.86482 0.81739 0.87405 0.06806 0.01229 0.26920 1.17442 0.81406 0.75771 0.54390 0.91378 0.95334 0.73092 0.01220 0.14681 0.21645 1.17422 0.81439 0.73686 0.70215 0.98338 0.74745 0.97013 0.19751 0.07499 0.20788 1.17438 0.81419 0.75458 0.51201 0.93035 0.91273 0.77287 0.04976 -0.00152 0.25681 1.17445 0.81419 0.77004 0.49962 0.92446 0.89886 0.74661 0.12118 0.15212 0.22314 0.51145 0.22940 0.50474 0.23254 0.50912 0.24184 0.50911 0.24181 0.51276 0.25405 0.51551 0.24068 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N C C C C C C C H H H H H H 0.029333 -0.181091 0.026922 -0.009987 0.053267 0.346289 -0.388369 -0.263591 -0.608949 -0.176149 -0.324670 0.259153 0.262729 0.249044 0.249072 0.233191 0.243807 0.00000 9.32597441e-01 -8.72003866e-02 8.33973060e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3704 -0.2216 0.0002 2.3808 -73.7920 -63.9704 -74.9774 6.9235 0.0000 -0.0009 -2.8787 6.9428 -4.0641 6.9235 0.0000 -0.0009 115.5402 -64.3193 -0.0226 11.1930 -11.6279 -0.0169 19.4735 -24.7173 -0.0068 0.0009 -1498.0734 -1151.9141 -91.4712 147.7870 0.0550 185.1147 0.0065 0.0337 -0.0086 -430.7383 -287.8878 -230.7840 0.0181 0.0090 55.3932 0 -447.3812337 3.781E-9 3.894E-4 -2.1402375,5.1618198,-3.0215822,5.1474377,-0.0000058,-0.0006821 C01 [X(C7H6Br1N3)] 0.9325974 -0.0872004 0.0000834 @ 0.000317547 -0.000532511 0.000000039 0.000577257 -0.000332678 0.000001283 -0.000251151 0.001198650 -0.000000130 0.000774292 -0.000024805 0.000001438 -0.000557460 -0.000188665 0.000002626 0.000860199 0.000338071 -0.000004775 -0.001446549 -0.000664041 0.000004263 0.000074062 -0.000613954 -0.000001743 -0.000099135 0.000605318 -0.000000225 -0.000015313 -0.000169115 0.000001260 -0.000175526 0.000466001 -0.000003461 0.000023262 -0.000031558 0.000000173 -0.000019821 0.000036221 0.000000184 -0.000040083 -0.000047313 0.000095355 -0.000037982 -0.000050408 -0.000097652 -0.000032257 0.000050020 0.000000560 0.000048658 -0.000039232 0.000000806 205.9989999999999 AuxInfo=1/0/N:9,10,8,11,6,7,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;s2;;s2s4;s5;s1s3s6;s6;s2;s8;s4s10;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278149 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.9989999999999 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;s2;;s2s4;s5;s1s3s6;s6;s2;s8;s4s10;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5841.inp" -scrdir="/scratch/" chk=000278149-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 000278149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 14 14 14 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 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 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| 0.001481 0.000383 0.006213 0.002011 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.886556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.1723748575 123 283 123 38 38 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 AuxInfo=1/0/N:9,10,8,11,6,7,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;s2;;s2s4;s5;s1s3s6;s6;s2;s8;s4s10;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.048901 0.000000 2.867273 1.399281 0.000000 5.437411 2.453964 3.613824 0.000000 4.157863 1.388684 2.302305 1.357849 0.000000 3.015222 2.275092 2.318885 2.500870 1.442855 0.000000 1.929773 2.190614 1.355584 3.589426 2.263116 1.431892 0.000000 3.702199 3.598125 3.725714 2.910966 2.446342 1.417148 2.664657 0.000000 5.338250 1.462094 2.486970 3.098624 2.561985 3.707985 3.584412 4.962865 0.000000 5.087574 4.095369 4.635666 2.466997 2.724166 2.408650 3.826760 1.408383 5.237501 0.000000 5.770448 3.616947 4.551628 1.359972 2.283382 2.776407 4.145209 2.464709 4.440736 1.431093 0.000000 3.492393 4.470526 4.317754 4.005838 3.456969 2.195800 3.059977 1.094905 5.892886 2.191489 3.467991 0.000000 6.125195 2.077405 3.370803 2.656049 2.646751 4.020990 4.258345 5.077824 1.101107 5.048616 4.004692 6.103644 0.000000 5.587111 2.115181 2.800407 3.842634 3.266566 4.284781 3.984085 5.568629 1.102511 5.910433 5.154787 6.447856 1.802484 0.000000 5.585913 2.115040 2.798978 3.844619 3.267637 4.285290 3.983446 5.569612 1.102487 5.912091 5.156867 6.448579 1.802551 1.796965 0.000000 5.846577 5.189084 5.693115 3.427506 3.815667 3.416102 4.795255 2.181450 6.311777 1.093761 2.179095 2.544141 6.064074 6.980112 6.981902 0.000000 6.862446 4.519415 5.567413 2.084069 3.268246 3.871776 5.233547 3.453954 5.127234 2.194926 1.095374 4.373507 4.494229 5.832736 5.835142 2.505101 0.000000 C7H6BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.9989999999999 AuxInfo=1/0/N:9,10,8,11,6,7,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:17BrNN2N2C3C3C3C3CC3C3HHHHHH/rB:;s2;;s2s4;s5;s1s3s6;s6;s2;s8;s4s10;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.3581531 0.5433346 0.3890534 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= 3003 NPrTT= 15285 LenC2= 2918 LenP2D= 10721. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.42D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -447.266344127646 -447.281870788495 -0.015526660849 -447.350222190915 -0.068351402420 -447.350113189899 0.000109001017 -447.379300567740 -0.029187377841 -447.381117479053 -0.001816911313 -447.381210784512 -0.000093305459 -447.381233973580 -0.000023189068 -447.381234913464 -0.000000939884 -447.381235101900 -0.000000188436 -447.381235123732 -0.000000021833 -447.381235124783 -0.000000001051 -447.381235124843 -0.000000000060 -447.381235124861 -0.000000000018 -447.381235124865 -0.000000000004 -447.381235125 15 4.364767836272e+02 -2.119756005765e+03 6.937256121553e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30122910. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30114122. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 53 vectors produced by pass 0 Test12= 5.98D-15 1.85D-09 XBig12= 3.35D+02 9.73D+00. AX will form 53 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.98D-15 1.85D-09 XBig12= 1.55D+02 2.44D+00. 51 vectors produced by pass 2 Test12= 5.98D-15 1.85D-09 XBig12= 9.70D-01 2.49D-01. 51 vectors produced by pass 3 Test12= 5.98D-15 1.85D-09 XBig12= 1.49D-03 6.64D-03. 41 vectors produced by pass 4 Test12= 5.98D-15 1.85D-09 XBig12= 2.79D-07 5.81D-05. 10 vectors produced by pass 5 Test12= 5.98D-15 1.85D-09 XBig12= 2.93D-11 6.88D-07. 2 vectors produced by pass 6 Test12= 5.98D-15 1.85D-09 XBig12= 2.70D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.053 4.878 128.108 0.001 0.008 46.211 299.670 8.937 274.750 0.006 0.012 68.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.100S 2018-03-25T18:34:40.000+02:00 -14.08971 -14.05106 -14.02229 -9.98732 -9.98651 -9.95643 -9.94435 -9.94316 -9.94169 -9.92939 -0.98778 -0.88660 -0.81020 -0.75357 -0.74773 -0.72336 -0.64769 -0.61183 -0.58244 -0.53635 -0.49097 -0.47846 -0.45068 -0.44394 -0.41448 -0.39571 -0.38382 -0.38230 -0.36432 -0.35994 -0.34463 -0.30169 -0.27156 -0.26655 -0.26430 -0.24347 -0.23192 -0.21346 -0.09533 -0.05097 -0.04448 -0.01625 0.04690 0.05193 0.05268 0.08307 0.08609 0.09244 0.10540 0.12257 0.12468 0.13180 0.14857 0.16481 0.17003 0.18356 0.19794 0.21328 0.21968 0.23673 0.25258 0.26142 0.26442 0.28745 0.29518 0.31191 0.32612 0.33660 0.33782 0.34812 0.35792 0.38054 0.38849 0.38924 0.39540 0.40315 0.42696 0.45141 0.45216 0.47480 0.47712 0.48389 0.51885 0.53133 0.54942 0.57707 0.57845 0.60914 0.61872 0.62177 0.66110 0.69068 0.70985 0.72645 0.79707 0.86169 0.87379 0.89401 0.94924 0.97473 1.02476 1.03874 1.05584 1.06763 1.10355 1.12360 1.15326 1.20565 1.34200 1.37488 1.41555 1.48807 8.07005 22.28616 22.45852 22.53172 22.56079 22.56813 22.64695 22.71800 31.44641 31.49091 31.52903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N N N C C C C C C C H H H H H H 0.029354 -0.181208 0.026925 -0.010044 0.053476 0.346284 -0.388338 -0.263569 -0.608844 -0.176081 -0.324912 0.259158 0.262673 0.249026 0.249055 0.233204 0.243839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N N N C C C C C C C 0.029354 -0.181208 0.026925 -0.010044 0.053476 0.346284 -0.388338 -0.004410 0.151910 0.057123 -0.081073 0.00000 -7.85343697e-01 -5.10497386e-01 8.40414243e-05 1.52053053e+02 4.87819576e+00 1.28107614e+02 1.00802930e-03 7.99461300e-03 4.62109406e+01 -2.3189 -0.0009 -0.0007 -0.0006 6.3369 11.2147 87.8895 119.2312 139.4124 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 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 87.8778 119.2311 139.4123 147.4030 227.1688 232.2177 309.3474 322.9395 437.3260 527.9293 551.7788 572.2492 590.3206 623.8651 742.8883 759.2223 782.3293 815.1809 936.5169 937.8099 980.3112 982.6744 1026.6078 1119.2851 1128.2702 1139.4029 1209.9108 1261.7508 1296.8862 1327.2299 1368.0087 1382.2706 1415.8943 1447.6711 1466.9164 1466.9897 1498.8194 1544.9399 1601.3640 3007.4193 3101.2599 3127.8364 3142.7247 3152.8615 3178.4137 1.0914 6.0522 8.2517 2.8856 3.3316 6.0932 9.4061 6.0492 4.3098 7.1791 5.5639 3.9838 6.3578 7.4523 8.2125 6.2148 2.6273 1.8723 5.6243 1.4052 1.3526 3.8607 2.2807 1.6272 1.3030 2.7649 2.2132 3.1485 5.2035 2.7007 2.3565 5.8858 1.7335 1.9403 1.4340 1.1888 1.6127 6.6716 7.8902 1.0328 1.1029 1.1017 1.0887 1.0919 1.0991 0.0050 0.0507 0.0945 0.0369 0.1013 0.1936 0.5303 0.3717 0.4856 1.1789 0.9981 0.7686 1.3054 1.7089 2.6704 2.1106 0.9474 0.7330 2.9064 0.7281 0.7658 2.1965 1.4162 1.2011 0.9773 2.1148 1.9088 2.9532 5.1564 2.8029 2.5983 6.6258 2.0475 2.3958 1.8181 1.5074 2.1345 9.3822 11.9211 5.5040 6.2497 6.3506 6.3354 6.3950 6.5419 0.4756 0.9455 0.6354 9.8594 5.9055 0.1719 1.5004 0.0066 0.0034 8.7978 0.1076 1.7674 15.6576 0.0099 11.1733 2.9953 32.9761 36.1247 68.6098 0.0028 0.5743 3.4057 3.0733 27.7167 0.7804 24.6819 24.0898 4.5505 34.8773 54.7736 15.7189 20.0436 19.2725 41.4608 16.5954 16.8559 21.0516 28.2124 41.5356 44.6874 17.5033 3.0867 8.6151 7.6326 19.6238 35 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.51 0.42 0.27 -0.34 -0.42 -0.27 -0.34 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 -0.27 0.00 0.00 -0.24 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.39 0.00 0.00 0.19 0.07 -0.17 0.24 -0.07 0.17 0.24 0.00 0.00 0.04 0.00 0.00 0.49 0.11 0.14 0.00 0.05 -0.12 0.00 0.03 -0.20 0.00 -0.06 0.06 0.00 -0.02 -0.09 0.00 -0.07 -0.17 0.00 -0.01 -0.21 0.00 -0.26 -0.15 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