Gaussian 09 GINC-KIMIK2063 CBGUSER 000290924 EM64L-G09RevD.01 11-Apr-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 228.0243999999999 0 1 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10628.inp" -scrdir="/scratch/" chk=000290924.chk nprocshared=4 mem=3GB #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 000290924 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 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 3 12 13 5 5 6 7 8 9 14 10 15 16 17 18 11 19 11 20 21 22 23 24 25 26 1.9143 1.3695 1.4971 1.5013 1.3006 1.4932 1.4041 1.4037 1.499 1.3973 1.089 1.3978 1.0916 1.0978 1.101 1.0996 1.3966 1.0903 1.396 1.0906 1.0995 1.1044 1.1012 1.0993 1.1009 1.1054 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 12 2 5 5 6 3 3 4 4 4 9 4 4 10 5 5 5 16 16 17 6 6 11 7 7 11 1 1 9 2 2 2 21 21 22 2 2 2 24 24 25 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 5 6 7 7 4 8 8 9 14 14 10 15 15 16 17 18 17 18 18 11 19 19 11 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 119.4738 108.408 110.783 127.5059 119.8427 120.2225 119.934 114.5581 130.465 114.9769 120.1795 120.0907 119.7286 120.2024 119.6995 120.0953 111.3311 111.7901 111.6391 107.988 107.268 106.5688 119.0158 120.1006 120.8835 118.9903 120.0521 120.9574 119.1184 119.2059 121.6757 114.1531 108.9953 109.4156 108.8358 108.3246 106.8658 114.1522 107.8545 109.7765 109.4783 107.7445 107.6555 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 12 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 6 6 7 7 5 5 7 7 5 5 6 6 3 3 3 4 4 4 4 4 14 14 4 4 15 15 6 6 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 3 3 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 5 21 22 23 21 22 23 24 25 26 24 25 26 4 8 3 8 3 8 9 14 9 14 10 15 10 15 16 17 18 16 17 18 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 37.2875 165.4323 50.9277 -70.9817 172.488 -76.119 161.9716 45.4413 -79.2638 158.8408 41.8125 53.6548 -68.2406 174.7311 171.2292 -8.7063 125.3809 -54.6733 -54.9529 124.993 179.255 -1.1427 -0.4123 179.1901 -179.1532 1.4439 0.5128 -178.8901 -85.455 35.4191 154.6934 94.6098 -144.5161 -25.2418 -0.0066 179.8576 -179.6104 0.2538 -0.1913 179.9734 179.2092 -0.6261 -179.7217 0.3351 0.4152 -179.5281 179.8207 -0.2361 -0.3456 179.5976 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|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-06 129 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5047 LenP2D= 17098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.89D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00245 0.00365 0.00708 0.01413 0.01774 0.01951 0.02074 0.02092 0.02108 0.02119 0.02128 0.02131 0.02135 0.02159 0.02494 0.05578 0.06904 0.06972 0.07140 0.07350 0.07388 0.07517 0.14417 0.15693 0.15829 0.15955 0.15978 0.16000 0.16004 0.16016 0.16030 0.16047 0.16089 0.16138 0.16262 0.17677 0.18596 0.21041 0.22010 0.22838 0.23484 0.24237 0.24986 0.25188 0.28982 0.31282 0.32179 0.32497 0.32930 0.33118 0.33459 0.33543 0.33608 0.33686 0.33737 0.33948 0.34094 0.34543 0.34753 0.34792 0.34941 0.35213 0.41107 0.41747 0.41969 0.45223 0.45569 0.46102 0.48493 0.57115 0.75062 RFO step: Lambda=-1.42826964D-07. 1 2 3 0.00187707 0.00000214 0.00000000 0.00000185 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.71654 2.68521 2.81233 2.79850 2.50919 2.81613 2.68824 2.69566 2.87086 2.67037 2.06852 2.65877 2.06646 2.09312 2.08722 2.08481 2.65988 2.06676 2.67058 2.06728 2.10428 2.07667 2.08495 2.10272 2.08628 2.07815 2.04601 1.90215 1.95326 2.08985 2.11831 2.10739 2.05746 2.01806 2.17572 2.08707 2.11889 2.10258 2.06165 2.11882 2.06221 2.10216 1.97539 1.90535 1.92668 1.89169 1.87389 1.88860 2.07720 2.10110 2.10488 2.07833 2.10257 2.10228 2.08354 2.08408 2.11555 1.94361 1.95099 1.89103 1.89438 1.89589 1.88639 1.96203 1.90111 1.90059 1.90319 1.89527 1.90085 1.09436 -2.94817 1.05643 -1.06588 3.14050 -1.15954 3.00134 0.92454 -1.24614 2.92573 0.85486 1.04537 -1.06595 -3.13682 -3.11733 0.09826 3.02335 -0.18822 -0.11044 2.96117 3.14034 -0.01414 -0.00884 3.11987 -3.13231 0.00874 0.01682 -3.12531 -1.71645 0.39199 2.46589 1.50186 -2.67288 -0.59898 -0.00350 3.13731 -3.13251 0.00830 -0.01222 3.13136 3.12993 -0.00968 -3.13925 0.00848 0.00313 -3.13233 -3.13620 -0.00074 0.00340 3.13886 -0.00004 -0.00006 0.00010 0.00008 0.00005 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00005 -0.00001 -0.00005 0.00004 0.00007 -0.00004 -0.00003 -0.00006 -0.00001 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00002 -0.00007 -0.00005 -0.00004 0.00005 -0.00004 0.00002 0.00006 -0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 0.00010 -0.00005 0.00013 -0.00032 0.00017 0.00002 0.00000 -0.00003 0.00002 -0.00005 0.00004 0.00008 -0.00020 0.00018 -0.00005 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00011 0.00008 -0.00010 -0.00004 -0.00001 0.00002 0.00000 0.00008 -0.00003 0.00000 -0.00007 0.00056 0.00053 0.00023 0.00031 0.00021 0.00024 0.00032 0.00022 -0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00006 -0.00017 0.00004 0.00027 0.00005 0.00010 -0.00012 -0.00013 -0.00016 0.00003 0.00001 0.00011 0.00016 -0.00005 0.00000 0.00038 0.00022 0.00023 0.00060 0.00044 0.00044 0.00002 0.00001 0.00004 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00025 0.00013 0.00031 0.00030 0.00012 0.00001 0.00000 0.00000 -0.00015 -0.00005 -0.00004 -0.00008 -0.00001 0.00011 -0.00003 -0.00007 -0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00009 -0.00003 0.00000 -0.00013 -0.00005 -0.00032 -0.00036 0.00029 -0.00025 -0.00005 -0.00024 -0.00011 0.00038 0.00003 0.00004 -0.00008 -0.00001 0.00002 -0.00001 -0.00012 0.00007 0.00028 -0.00013 -0.00021 0.00011 0.00002 -0.00005 0.00003 0.00006 0.00003 -0.00009 0.00009 -0.00002 -0.00007 -0.00011 -0.00023 -0.00001 0.00008 0.00021 0.00007 -0.00016 -0.00015 -0.00010 0.00018 0.00015 0.00010 0.00147 0.00087 0.00175 0.00189 0.00194 0.00224 0.00238 0.00243 0.00040 0.00039 0.00042 -0.00007 -0.00009 -0.00006 0.00022 -0.00024 0.00034 0.00076 0.00103 0.00145 0.00026 0.00017 -0.00041 -0.00050 -0.00021 -0.00046 0.00046 0.00020 -0.00032 -0.00051 -0.00016 -0.00077 -0.00096 -0.00061 0.00011 0.00008 0.00020 0.00017 -0.00020 -0.00006 0.00006 0.00020 -0.00004 0.00016 -0.00001 0.00019 0.00009 -0.00011 -0.00005 -0.00025 -0.00023 0.00006 0.00026 0.00026 0.00016 -0.00003 0.00002 0.00006 -0.00019 -0.00002 -0.00004 -0.00009 -0.00001 0.00009 0.00003 -0.00008 -0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00002 0.00001 -0.00007 -0.00006 -0.00037 -0.00037 0.00024 -0.00014 -0.00010 -0.00010 -0.00043 0.00055 0.00006 0.00004 -0.00010 0.00001 -0.00003 0.00003 -0.00005 -0.00013 0.00046 -0.00018 -0.00023 0.00013 0.00004 -0.00007 0.00003 0.00009 0.00001 -0.00010 0.00011 0.00000 -0.00011 -0.00014 -0.00012 0.00007 -0.00002 0.00017 0.00006 -0.00014 -0.00015 -0.00002 0.00014 0.00015 0.00003 0.00203 0.00140 0.00198 0.00220 0.00215 0.00248 0.00269 0.00265 0.00036 0.00038 0.00044 -0.00008 -0.00007 0.00000 0.00006 -0.00020 0.00061 0.00081 0.00113 0.00133 0.00013 0.00002 -0.00038 -0.00049 -0.00010 -0.00030 0.00041 0.00020 0.00006 -0.00029 0.00007 -0.00017 -0.00053 -0.00017 0.00013 0.00009 0.00023 0.00019 -0.00017 -0.00001 0.00004 0.00020 -0.00006 0.00012 -0.00002 0.00016 0.00008 -0.00010 -0.00008 -0.00026 3.71631 2.68526 2.81260 2.79877 2.50936 2.81610 2.68826 2.69572 2.87067 2.67035 2.06848 2.65867 2.06645 2.09321 2.08726 2.08473 2.65983 2.06677 2.67062 2.06729 2.10426 2.07665 2.08494 2.10265 2.08626 2.07816 2.04594 1.90209 1.95289 2.08948 2.11855 2.10725 2.05736 2.01796 2.17529 2.08762 2.11894 2.10262 2.06155 2.11882 2.06218 2.10218 1.97534 1.90522 1.92714 1.89151 1.87366 1.88873 2.07725 2.10103 2.10491 2.07842 2.10258 2.10218 2.08365 2.08407 2.11545 1.94347 1.95087 1.89110 1.89436 1.89606 1.88644 1.96189 1.90095 1.90057 1.90333 1.89542 1.90088 1.09640 -2.94677 1.05841 -1.06368 -3.14053 -1.15706 3.00404 0.92719 -1.24578 2.92611 0.85530 1.04529 -1.06601 -3.13682 -3.11727 0.09806 3.02396 -0.18741 -0.10930 2.96251 3.14047 -0.01412 -0.00922 3.11938 -3.13241 0.00844 0.01722 -3.12511 -1.71639 0.39170 2.46596 1.50169 -2.67341 -0.59915 -0.00338 3.13739 -3.13227 0.00850 -0.01239 3.13135 3.12996 -0.00948 -3.13930 0.00860 0.00311 -3.13217 -3.13612 -0.00084 0.00332 3.13860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.007746 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 3 12 13 5 5 6 7 8 9 14 10 15 16 17 18 11 19 11 20 21 22 23 24 25 26 1.9667 1.421 1.4882 1.4809 1.3278 1.4902 1.4226 1.4265 1.5192 1.4131 1.0946 1.407 1.0935 1.1076 1.1045 1.1032 1.4075 1.0937 1.4132 1.094 1.1135 1.0989 1.1033 1.1127 1.104 1.0997 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 12 2 5 5 6 3 3 4 4 4 9 4 4 10 5 5 5 16 16 17 6 6 11 7 7 11 1 1 9 2 2 2 21 21 22 2 2 2 24 24 25 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 5 6 7 7 4 8 8 9 14 14 10 15 15 16 17 18 17 18 18 11 19 19 11 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 117.2277 108.9849 111.9133 119.7394 121.3701 120.7447 117.8838 115.6263 124.6595 119.5804 121.4032 120.4688 118.124 121.3992 118.1561 120.4447 113.1813 109.1684 110.3907 108.386 107.3662 108.2088 119.015 120.3842 120.6008 119.0796 120.4683 120.4519 119.3782 119.4087 121.2121 111.3604 111.7837 108.3481 108.54 108.6266 108.0819 112.416 108.9253 108.8957 109.0449 108.5909 108.9105 -DE/DX = 0.0001|-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 = 0.0|-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 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 6 6 7 7 5 5 7 7 5 5 6 6 3 3 3 4 4 4 4 4 14 14 4 4 15 15 6 6 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 3 3 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 5 21 22 23 21 22 23 24 25 26 24 25 26 4 8 3 8 3 8 9 14 9 14 10 15 10 15 16 17 18 16 17 18 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 62.7024 -168.9178 60.5288 -61.0704 -180.0625 -66.4366 171.9642 52.9721 -71.3983 167.6319 48.9799 59.8955 -61.0743 -179.7263 -178.6097 5.6301 173.2255 -10.7841 -6.3277 169.6627 179.9282 -0.8099 -0.5063 178.7556 -179.4681 0.501 0.9636 -179.0673 -98.3454 22.4593 141.2853 86.0504 -153.1449 -34.3188 -0.2008 179.7544 -179.4795 0.4757 -0.7 179.414 179.3316 -0.5544 -179.8656 0.4857 0.1794 -179.4693 -179.6911 -0.0425 0.1949 -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|-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|-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 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.201257 0.000000 6.841952 1.369495 0.000000 4.694811 3.678513 2.352792 0.000000 6.187898 2.395029 1.300643 1.493190 0.000000 4.172735 4.757266 3.466639 1.404101 2.507535 0.000000 4.173459 4.223031 2.955028 1.403741 2.512019 2.430854 0.000000 6.943219 3.112356 2.543502 2.523288 1.499028 3.065244 3.637649 0.000000 2.866512 5.999031 4.654781 2.428244 3.792758 1.397261 2.807015 4.383365 0.000000 2.867214 5.584535 4.287258 2.428692 3.796362 2.807606 1.397817 4.802459 2.438600 0.000000 1.914264 6.325987 4.964793 2.780558 4.273681 2.407484 2.407075 5.083086 1.396620 1.395955 0.000000 9.133509 1.497149 2.476814 4.465822 3.003668 5.298123 5.305332 3.038259 6.657595 6.664178 7.225623 0.000000 8.784520 1.501302 2.329792 4.615204 3.589491 5.644166 4.975418 4.521678 6.770967 6.224089 7.002782 2.467883 0.000000 5.022194 4.851065 3.711192 2.165801 2.716256 1.089004 3.418386 2.890727 2.155781 3.896583 3.395967 5.094944 5.777596 0.000000 5.029490 3.865335 2.808640 2.163433 2.717935 3.418181 1.091594 3.891314 3.898515 2.162340 3.400394 5.100212 4.547336 4.317797 0.000000 7.322875 3.535848 3.063608 3.081484 2.156288 3.221387 4.380146 1.097834 4.568164 5.450401 5.506394 3.121014 4.819734 2.671417 4.769314 0.000000 7.879839 2.920055 2.819225 3.401966 2.164386 4.129211 4.312329 1.100993 5.427332 5.568379 6.015465 2.608298 4.410998 3.988092 4.314077 1.778753 0.000000 6.501679 4.088712 3.377481 2.607749 2.161445 2.948882 3.593292 1.099590 4.077017 4.565924 4.744143 4.102381 5.503006 2.874165 3.967244 1.769466 1.764016 0.000000 2.980252 6.876749 5.562282 3.416838 4.666889 2.160800 3.897275 5.080542 1.090272 3.426692 2.168507 7.407197 7.633589 2.484088 4.988752 5.078921 6.160766 4.727143 0.000000 2.983152 6.225587 5.009951 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04431 -14.01239 -9.95151 -9.93155 -9.92565 -9.91549 -9.91226 -9.91205 -9.91085 -9.90817 -9.90541 -9.89688 -0.92426 -0.80627 -0.78101 -0.74581 -0.69031 -0.68465 -0.65998 -0.64541 -0.60106 -0.55767 -0.54400 -0.49960 -0.46686 -0.43284 -0.42572 -0.42256 -0.41350 -0.40352 -0.38602 -0.38316 -0.37761 -0.37313 -0.36023 -0.34478 -0.34180 -0.32650 -0.31619 -0.30296 -0.29872 -0.27334 -0.24938 -0.23476 -0.21527 -0.20281 -0.17406 -0.05073 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-0.07066 0.25852 0.27764 1.17436 0.81386 0.75799 0.42260 0.90794 0.82839 0.86946 -0.12056 0.06487 -0.10668 1.17429 0.81409 0.75834 0.36531 0.89424 0.87896 0.82190 -0.01266 0.08051 0.26448 1.17436 0.81400 0.75330 0.53821 0.91588 0.83284 0.88133 0.05676 0.22652 0.18821 1.17438 0.81397 0.75630 0.53625 0.92195 0.81558 0.88234 0.10875 0.17820 0.20098 1.17417 0.81425 0.72637 0.69760 0.94057 0.88095 0.92509 0.23975 0.16345 0.20956 1.17436 0.81406 0.75476 0.50177 0.92760 0.82369 0.87943 0.02882 0.14498 0.13895 1.17436 0.81405 0.75551 0.50211 0.91867 0.83348 0.87787 -0.03374 0.20661 0.12876 1.17446 0.81401 0.74863 0.64852 0.77521 0.86881 0.91558 -0.03950 0.19791 0.11895 1.17427 0.81432 0.73584 0.70083 0.89612 0.86689 0.92304 0.17412 0.13677 0.20711 1.17431 0.81429 0.73986 0.67522 0.93687 0.79857 0.93612 0.21294 0.11130 0.20143 0.51881 0.24343 0.51432 0.22431 0.51042 0.25510 0.51263 0.26217 0.50989 0.23630 0.51510 0.23579 0.51472 0.23522 0.51303 0.26276 0.51546 0.25378 0.51217 0.25674 0.51500 0.26899 0.51458 0.26857 0.50796 0.23394 -4.1401 -1.6316 0.8742 4.5351 -84.7655 -84.2848 -85.1546 -0.2571 -2.2155 -3.8126 -0.0305 0.4502 -0.4197 -0.2571 -2.2155 -3.8126 -198.4320 -22.6756 28.1693 -46.1387 -7.8461 23.1295 -27.0565 -8.3480 6.6265 -9.6121 -4969.6234 -646.2931 -297.5353 -138.0887 41.5147 -122.8396 53.9038 39.4321 41.5622 -936.7165 -908.9053 -146.7363 2.4295 15.2705 -30.5343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.382800 0.000000 6.967626 1.420950 0.000000 4.803809 3.716133 2.386520 0.000000 6.294020 2.377822 1.327807 1.490232 0.000000 4.248495 4.910720 3.696585 1.422554 2.539995 0.000000 4.247463 4.214715 2.797092 1.426481 2.535567 2.440611 0.000000 7.171094 2.899250 2.522970 2.600754 1.519195 2.992096 3.905503 0.000000 2.926632 6.168378 4.857320 2.472930 3.841223 1.413100 2.826549 4.401440 0.000000 2.931663 5.620735 4.203329 2.470965 3.833133 2.825443 1.406959 5.065905 2.457632 0.000000 1.966708 6.448021 5.042334 2.837101 4.327317 2.430543 2.430937 5.249714 1.407549 1.413210 0.000000 9.096997 1.488222 2.483740 4.419686 3.049833 5.405145 5.114034 3.129741 6.717191 6.479918 7.161792 0.000000 9.079754 1.480905 2.362479 4.725617 3.608278 6.055855 4.833140 4.339947 7.190649 6.183124 7.228786 2.460264 0.000000 5.083386 5.076842 4.074310 2.191120 2.772982 1.094616 3.442831 2.630118 2.157153 3.919757 3.412473 5.367475 6.378487 0.000000 5.107465 3.752878 2.434971 2.168593 2.722810 3.425693 1.093526 4.222371 3.919946 2.175894 3.428434 4.788241 4.071393 4.342226 0.000000 7.481589 3.397247 3.146154 3.126540 2.204443 3.277689 4.464790 1.107632 4.647688 5.551430 5.610483 3.135679 4.873445 2.715307 4.839801 0.000000 8.134206 2.521782 2.669998 3.468700 2.151697 4.030210 4.626844 1.104511 5.427274 5.880671 6.198614 2.768661 3.908066 3.693412 4.738160 1.794031 0.000000 6.845617 3.858050 3.330688 2.738749 2.166335 2.707693 4.092687 1.103236 4.023123 5.060564 5.016676 4.217566 5.233941 2.159688 4.599875 1.781417 1.788466 0.000000 3.029241 7.084822 5.830001 3.462088 4.719404 2.180915 3.920207 5.027085 1.093682 3.448814 2.178215 7.532667 8.183571 2.482372 5.013578 5.151395 6.073210 4.503700 0.000000 3.032807 6.230208 4.851310 3.461759 4.710823 3.919392 2.176503 6.036626 3.447183 1.093955 2.181963 7.160191 6.570380 5.013662 2.515775 6.549804 6.782105 6.081521 4.350638 0.000000 9.011771 2.159160 2.802533 4.595226 3.443150 5.594742 5.123154 3.791823 6.803586 6.416721 7.143306 1.113535 2.794497 5.655875 4.753729 3.631480 3.682989 4.891854 7.635898 7.023715 0.000000 8.915806 2.153202 2.805940 4.233526 2.867236 4.970602 5.190555 2.482633 6.333021 6.504772 6.978760 1.098925 3.420766 4.732047 5.093875 2.230462 2.208496 3.546141 7.034491 7.311366 1.796047 0.000000 10.166829 2.113253 3.393804 5.452871 4.033468 6.436966 6.125469 3.939828 7.772066 7.510081 8.224305 1.103308 2.637226 6.343400 5.723258 3.953345 3.327863 4.977261 8.575870 8.157043 1.800572 1.782571 0.000000 9.098341 2.165164 2.754393 4.997721 4.047186 6.353234 4.921930 4.950298 7.397436 6.198754 7.316933 2.755787 1.112714 6.760925 4.074977 5.337227 4.685704 5.902981 8.414419 6.481742 2.629258 3.797417 3.003751 0.000000 10.138521 2.114820 3.306517 5.679678 4.439784 6.954076 5.892464 4.895455 8.152213 7.255404 8.266630 2.708358 1.104013 7.167596 5.157687 5.382622 4.249918 5.790520 9.112765 7.657789 3.182103 3.674538 2.412354 1.805183 0.000000 8.752401 2.111222 2.517867 4.658989 3.741232 6.029130 4.566963 4.623233 7.061243 5.846615 6.968024 3.403783 1.099712 6.466291 3.723074 5.343450 4.234323 5.357533 8.086583 6.137993 3.780252 4.244029 3.649015 1.796588 1.793089 0.000000 1.9792437 0.1853935 0.1725793 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5030 LenP2D= 17036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.63D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -510.778071389554 -510.844782984943 -0.066711595388 -510.965396038511 -0.120613053568 -510.702301866359 0.263094172152 -510.963685290877 -0.261383424518 -510.998675279599 -0.034989988723 -510.998782021755 -0.000106742155 -510.998810690728 -0.000028668974 -510.998814184859 -0.000003494131 -510.998815359620 -0.000001174761 -510.998815396942 -0.000000037322 -510.998815403420 -0.000000006478 -510.998815403672 -0.000000000252 -510.998815403729 -0.000000000056 -510.998815403719 0.000000000009 -510.998815404 15 5.000455625576e+02 -2.624179681837e+03 8.922378659267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.62883888e+00 -6.41919026e-01 3.43940053e-01 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 35 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019462259 0.003813162 0.000015708 -0.019796166 0.009276902 0.022970901 0.012668627 0.016243718 -0.013154910 -0.014762410 -0.000447269 0.003264986 0.013358092 -0.001240913 0.003100295 0.000189351 -0.004680056 0.000455374 -0.003908548 0.004511807 -0.003898958 -0.007242982 -0.014893384 -0.006920031 0.005075436 -0.005424774 0.008852452 0.002008111 0.006731857 -0.008352456 -0.000602260 -0.000211391 0.000352597 -0.006068807 -0.008028223 -0.016218877 -0.000722789 0.001891423 -0.017648216 -0.001348677 -0.002627373 0.003233373 -0.001728747 0.000347091 -0.000612233 -0.002236347 -0.004036473 0.005245764 0.002423402 -0.002610016 -0.000203231 0.003138992 0.000808804 -0.000072702 0.002424365 -0.000235206 0.001592082 0.002028079 0.001103896 -0.001397531 0.003742589 0.002043209 0.007021668 -0.004932212 0.003155765 0.004357195 -0.000485230 0.002797983 -0.000449170 0.000239721 -0.003262894 0.007387297 -0.003578681 0.000591373 0.001144904 0.000654832 -0.005619018 -0.000066277 0.022970901 0.007244969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.015580721532 -511.015595846856 -0.000015125324 -511.015595705075 0.000000141781 -511.015595915486 -0.000000210411 -511.015595938451 -0.000000022965 -511.015595939871 -0.000000001421 -511.015595939924 -0.000000000053 -511.015595939956 -0.000000000032 -511.015595939963 -0.000000000007 -511.015595940 9 4.995530886840e+02 -2.611942791691e+03 8.863817885942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -14.038214 -14.018390 -9.959106 -9.945044 -9.928277 -9.922668 -9.918276 -9.917142 -9.916470 -9.915249 -9.908290 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-0.07596 0.40173 -0.67520 0.29281 0.00865 -0.68691 0.55264 0.50796 0.69890 -0.73163 -0.48634 0.36955 -0.19049 0.37122 0.34388 0.69053 -0.17847 0.34339 0.32361 1.09690 -0.92273 -0.46626 -0.37429 -0.40910 0.59712 0.43211 0.21755 -0.05425 -0.33630 0.06266 -0.04079 0.00151 -0.21374 -0.13053 0.00456 -0.03520 -0.18919 -0.32028 -0.11091 -0.27256 -0.04507 -0.13369 -0.09551 -0.00548 0.24797 0.15967 0.00442 -0.17235 -0.13496 0.09506 0.03251 0.07124 -0.46058 -0.22974 -0.30921 -0.75573 -0.71787 -0.36461 0.81303 -0.02134 -0.60599 -0.26210 -0.31304 -0.31860 0.80541 0.45361 -0.86297 1.47098 -0.08840 1.05071 0.22234 -0.10051 0.19244 -0.91325 0.28838 -0.77216 0.24724 -0.47424 0.09313 -0.06050 -0.13621 0.00541 -0.00053 0.01317 -0.12032 0.01667 -0.09603 0.01817 0.01162 0.00702 -0.00002 0.00382 0.03777 -0.00744 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21378 0.78298 0.95314 1.35245 1.35486 0.19552 0.52960 0.55881 0.00920 0.02897 0.02274 1.15944 0.83088 0.84235 0.73357 0.85524 1.06542 1.05923 0.07425 0.23492 0.25239 1.15991 0.83010 0.89466 0.80409 0.84642 1.13098 0.88079 -0.03152 0.26582 0.29282 1.17439 0.81388 0.75481 0.46903 0.89901 0.91200 0.78282 -0.11769 -0.21354 0.18537 1.17442 0.81401 0.76734 0.36585 0.89461 0.87325 0.78224 -0.04180 0.07443 0.21490 1.17438 0.81401 0.75127 0.56280 0.91087 0.92756 0.77486 0.02355 0.17262 0.24845 1.17439 0.81400 0.75515 0.55560 0.92907 0.92430 0.75381 0.09738 0.13682 0.21999 1.17417 0.81430 0.72211 0.72130 0.94186 0.87496 0.92179 0.25512 0.17022 0.22005 1.17438 0.81407 0.75404 0.52177 0.92809 0.90719 0.78192 0.04493 0.05402 0.22050 1.17439 0.81407 0.75435 0.52454 0.91082 0.92738 0.77748 -0.06231 0.14801 0.22195 1.17455 0.81401 0.75044 0.65483 0.75601 0.93296 0.82950 -0.01268 0.05433 0.25564 1.17428 0.81435 0.73505 0.70093 0.91594 0.93897 0.82518 0.19078 0.20603 0.13065 1.17430 0.81429 0.73947 0.67179 0.91725 0.82219 0.93498 0.19586 0.11152 0.21222 0.51710 0.24863 0.51008 0.20800 0.50604 0.26059 0.50575 0.23027 0.50927 0.25121 0.51300 0.23972 0.51274 0.23971 0.50812 0.27114 0.51674 0.22472 0.51146 0.26091 0.50943 0.28111 0.51235 0.27411 0.51182 0.23883 Mulliken charges: 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 Br N N C C C C C C C C C C H H H H H H H H H H H H H -0.002040 -0.107688 -0.074069 0.339921 0.080747 -0.360362 -0.360520 -0.815898 -0.200916 -0.190695 -0.209581 -0.632159 -0.593878 0.234267 0.281922 0.233371 0.263977 0.239516 0.247279 0.247550 0.220737 0.258544 0.227627 0.209461 0.213541 0.249347 0.00000 -1.59445818e+00 -5.15499873e-01 3.51249383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0527 -1.3103 0.8928 4.3518 -85.6935 -79.9922 -90.1926 -2.6914 -2.2404 -3.3419 -0.4008 5.3006 -4.8998 -2.6914 -2.2404 -3.3419 -206.7196 -23.6028 17.9546 -33.3825 -7.1338 15.2536 -45.2394 -6.0758 4.3848 0.2151 -5161.3553 -702.1217 -220.4323 -169.3574 -35.2146 -108.1685 49.1927 -31.1280 61.4924 -970.6772 -943.6594 -155.6163 -9.9020 -8.0025 -42.2076 0 -511.0155959 5.916E-9 4.1E-5 -0.2979552,3.9408442,-3.642889,-2.0009557,-1.6656565,-2.4846333 C01 [X(C10H13Br1N2)] -1.5944582 -0.5154999 0.3512494 @ -0.000039080 -0.000005858 0.000003971 0.000175588 -0.000055431 -0.000006601 -0.000082665 0.000041725 -0.000034874 0.000007210 -0.000028029 -0.000022383 0.000003315 -0.000095365 0.000017471 0.000035103 0.000018013 -0.000001358 0.000024993 0.000025601 0.000030688 0.000011218 0.000069264 -0.000089567 -0.000021672 0.000022768 -0.000009452 -0.000046791 -0.000023850 -0.000000068 0.000044352 -0.000018505 0.000009915 -0.000096855 -0.000023231 0.000114125 -0.000070367 0.000133620 -0.000015512 0.000016334 0.000013211 0.000002536 0.000008980 -0.000003361 0.000003529 -0.000002386 -0.000011808 0.000016319 0.000008172 -0.000013345 -0.000002072 -0.000029329 -0.000001434 0.000017696 -0.000004491 -0.000007132 -0.000001111 0.000008587 0.000000285 0.000013316 0.000007656 -0.000004290 -0.000026660 -0.000002161 0.000019055 -0.000012958 0.000004407 -0.000006200 -0.000011858 0.000007786 -0.000031553 -0.000003092 0.000021305 -0.000011943 0.000007681 0.000010793 -0.000002207 0.000000319 228.0243999999999 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290924 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.0243999999999 0 1 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11374.inp" -scrdir="/scratch/" chk=000290924-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 000290924 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 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000173 0.000056 0.031624 0.010310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.024014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.9923140704 157 359 157 47 47 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.382800 0.000000 6.967626 1.420950 0.000000 4.803809 3.716133 2.386519 0.000000 6.294020 2.377821 1.327807 1.490232 0.000000 4.248495 4.910720 3.696585 1.422554 2.539995 0.000000 4.247463 4.214715 2.797092 1.426480 2.535567 2.440610 0.000000 7.171094 2.899250 2.522970 2.600754 1.519195 2.992096 3.905503 0.000000 2.926633 6.168378 4.857319 2.472931 3.841223 1.413101 2.826549 4.401440 0.000000 2.931663 5.620735 4.203329 2.470965 3.833133 2.825443 1.406959 5.065905 2.457633 0.000000 1.966708 6.448021 5.042334 2.837102 4.327317 2.430543 2.430937 5.249714 1.407549 1.413211 0.000000 9.096998 1.488221 2.483740 4.419686 3.049832 5.405145 5.114034 3.129742 6.717191 6.479919 7.161792 0.000000 9.079754 1.480904 2.362479 4.725616 3.608277 6.055854 4.833140 4.339947 7.190649 6.183124 7.228786 2.460264 0.000000 5.083386 5.076843 4.074310 2.191121 2.772983 1.094616 3.442831 2.630119 2.157152 3.919757 3.412473 5.367475 6.378487 0.000000 5.107465 3.752878 2.434971 2.168593 2.722810 3.425693 1.093526 4.222371 3.919947 2.175894 3.428434 4.788242 4.071393 4.342226 0.000000 7.481589 3.397246 3.146154 3.126539 2.204443 3.277688 4.464789 1.107632 4.647687 5.551430 5.610483 3.135680 4.873444 2.715306 4.839800 0.000000 8.134206 2.521781 2.669997 3.468699 2.151697 4.030209 4.626843 1.104510 5.427273 5.880670 6.198613 2.768661 3.908065 3.693412 4.738160 1.794031 0.000000 6.845617 3.858050 3.330687 2.738749 2.166335 2.707692 4.092686 1.103235 4.023122 5.060563 5.016676 4.217566 5.233940 2.159688 4.599874 1.781416 1.788466 0.000000 3.029241 7.084822 5.830001 3.462088 4.719404 2.180915 3.920207 5.027085 1.093682 3.448814 2.178215 7.532667 8.183571 2.482371 5.013578 5.151394 6.073210 4.503700 0.000000 3.032808 6.230208 4.851310 3.461759 4.710823 3.919393 2.176503 6.036626 3.447183 1.093956 2.181964 7.160191 6.570380 5.013662 2.515775 6.549803 6.782105 6.081520 4.350639 0.000000 9.011771 2.159159 2.802533 4.595225 3.443149 5.594741 5.123154 3.791823 6.803586 6.416721 7.143306 1.113535 2.794497 5.655875 4.753729 3.631480 3.682988 4.891854 7.635898 7.023714 0.000000 8.915806 2.153202 2.805941 4.233526 2.867236 4.970602 5.190555 2.482633 6.333021 6.504772 6.978760 1.098926 3.420766 4.732047 5.093875 2.230463 2.208496 3.546141 7.034492 7.311366 1.796047 0.000000 10.166829 2.113253 3.393804 5.452870 4.033467 6.436966 6.125469 3.939828 7.772065 7.510081 8.224305 1.103307 2.637226 6.343400 5.723258 3.953345 3.327863 4.977261 8.575870 8.157043 1.800572 1.782570 0.000000 9.098341 2.165164 2.754394 4.997721 4.047185 6.353234 4.921931 4.950298 7.397436 6.198753 7.316933 2.755787 1.112714 6.760925 4.074978 5.337227 4.685704 5.902980 8.414419 6.481742 2.629258 3.797417 3.003751 0.000000 10.138521 2.114820 3.306517 5.679678 4.439784 6.954076 5.892465 4.895455 8.152213 7.255404 8.266630 2.708358 1.104014 7.167597 5.157688 5.382623 4.249918 5.790520 9.112766 7.657789 3.182103 3.674538 2.412355 1.805184 0.000000 8.752402 2.111222 2.517867 4.658989 3.741232 6.029130 4.566963 4.623233 7.061243 5.846615 6.968024 3.403783 1.099712 6.466291 3.723074 5.343450 4.234322 5.357533 8.086583 6.137993 3.780252 4.244030 3.649016 1.796589 1.793089 0.000000 C10H13BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:8,12,13,6,7,9,10,5,4,11,1,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:26BrNN2C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s4;s5;s6;s7;s1s9s10;s2;s2;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9792437 0.1853935 0.1725793 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= 5356 NPrTT= 26632 LenC2= 5030 LenP2D= 17036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.63D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -510.811414186370 -510.875226233908 -0.063812047538 -510.991132308315 -0.115906074407 -510.792186926139 0.198945382176 -510.989365923888 -0.197178997749 -511.015489686506 -0.026123762618 -511.015592185635 -0.000102499130 -511.015621727517 -0.000029541882 -511.015622703565 -0.000000976048 -511.015623371849 -0.000000668284 -511.015623450140 -0.000000078291 -511.015623460609 -0.000000010469 -511.015623460828 -0.000000000219 -511.015623460903 -0.000000000075 -511.015623460912 -0.000000000009 -511.015623461 15 4.995529894174e+02 -2.611942510688e+03 8.863815837390e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 402653184 MDV= 325635086 LenX= 325635086 LenY= 325609996 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903339. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 6.38D-15 1.23D-09 XBig12= 8.11D+02 2.18D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.38D-15 1.23D-09 XBig12= 1.91D+02 2.55D+00. 78 vectors produced by pass 2 Test12= 6.38D-15 1.23D-09 XBig12= 9.14D-01 2.25D-01. 78 vectors produced by pass 3 Test12= 6.38D-15 1.23D-09 XBig12= 6.23D-04 4.84D-03. 48 vectors produced by pass 4 Test12= 6.38D-15 1.23D-09 XBig12= 7.02D-08 5.82D-05. 4 vectors produced by pass 5 Test12= 6.38D-15 1.23D-09 XBig12= 4.83D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 6.38D-15 1.23D-09 XBig12= 1.11D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.103 -9.527 130.087 2.410 -0.300 70.563 492.720 -42.586 259.726 -0.748 -0.322 108.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1051.200S 2018-04-11T21:27:41.000+02:00 -14.03821 -14.01841 -9.95911 -9.94506 -9.92827 -9.92267 -9.91828 -9.91713 -9.91647 -9.91525 -9.90829 -9.90150 -0.91132 -0.80087 -0.77911 -0.74118 -0.68892 -0.68055 -0.65976 -0.64639 -0.59423 -0.55475 -0.54330 -0.49754 -0.46269 -0.43583 -0.42207 -0.41777 -0.41222 -0.39830 -0.39054 -0.38398 -0.37813 -0.36222 -0.35733 -0.34365 -0.34129 -0.33122 -0.31349 -0.31056 -0.29792 -0.27032 -0.25065 -0.23962 -0.23451 -0.21278 -0.16434 -0.07536 -0.04461 -0.04214 -0.00238 0.04724 0.05674 0.06062 0.06912 0.08633 0.09772 0.10304 0.10565 0.10753 0.12263 0.13061 0.14134 0.14554 0.15644 0.15820 0.16485 0.17852 0.18168 0.18823 0.19334 0.19805 0.20858 0.21660 0.23095 0.24908 0.26157 0.27323 0.27928 0.28620 0.29324 0.29645 0.31921 0.32571 0.33088 0.33792 0.34341 0.34797 0.35329 0.35378 0.35927 0.37388 0.38918 0.39695 0.39912 0.40690 0.41942 0.42642 0.43665 0.44195 0.45128 0.46172 0.48440 0.49393 0.50953 0.53660 0.56027 0.58490 0.59255 0.61267 0.62800 0.63077 0.65897 0.66552 0.70278 0.74063 0.75330 0.77724 0.81981 0.85782 0.90181 0.91716 0.92963 0.95489 0.96407 0.98250 0.99344 1.03375 1.05070 1.06210 1.07986 1.08960 1.09850 1.13166 1.15005 1.17387 1.19342 1.23157 1.27168 1.30850 1.35040 1.40624 1.45385 1.50161 7.48002 22.29492 22.50456 22.52747 22.56392 22.58382 22.59072 22.62164 22.68734 22.69869 22.77353 31.46477 31.54573 1-A. Mulliken charges: 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 Br N N C C C C C C C C C C H H H H H H H H H H H H H -0.002073 -0.107595 -0.074085 0.339894 0.080612 -0.360349 -0.360434 -0.815882 -0.200922 -0.190737 -0.209516 -0.632223 -0.593835 0.234270 0.281888 0.233378 0.264005 0.239534 0.247273 0.247560 0.220751 0.258563 0.227633 0.209438 0.213520 0.249331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C C C C C C -0.002073 -0.107595 -0.074085 0.339894 0.080612 -0.126079 -0.078546 -0.078964 0.046352 0.056823 -0.209516 0.074723 0.078454 0.00000 1.61852502e+00 4.86812663e-01 2.73795554e-01 2.75102725e+02 -9.52651760e+00 1.30087088e+02 2.41007029e+00 -2.99505871e-01 7.05628654e+01 -6.5855 -0.0004 0.0005 0.0005 3.5838 7.8946 39.8861 47.6804 71.7366 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8646 47.6642 71.7324 113.1715 137.8195 160.5427 188.9860 202.6413 221.2399 254.4285 269.7872 320.2425 353.2445 362.8746 395.6174 411.8542 458.3914 471.6815 492.7338 552.6606 623.3691 661.3658 716.1222 772.2641 799.4913 823.9401 845.9483 947.5285 952.6682 989.6288 991.5264 1013.9303 1023.0662 1030.9450 1057.0178 1073.4345 1084.0722 1115.2538 1126.6402 1185.9682 1211.8523 1235.1227 1293.2212 1317.6114 1355.2527 1380.7659 1394.4284 1414.8992 1433.7348 1456.9480 1464.5249 1469.6552 1472.5093 1475.1958 1483.2971 1500.1788 1538.2940 1572.2583 1593.1347 2923.8774 2930.8958 2971.8106 3056.0799 3057.7264 3060.2737 3088.4189 3122.7102 3126.2621 3146.4599 3155.6889 3170.8962 3176.2305 3.0597 4.5299 4.0754 3.6615 1.9621 1.4229 1.2806 5.0351 4.0558 1.7333 3.6936 2.5816 2.3482 3.2714 3.3488 2.9888 3.8715 3.1158 4.0028 2.8272 7.0452 4.9626 3.4892 4.1103 5.9180 1.3465 1.4160 2.4938 1.3642 3.0784 1.5827 1.6438 2.0848 1.7733 3.2814 1.8966 1.3175 1.3627 1.3994 1.1485 3.1422 2.2775 1.2545 3.8499 3.9379 1.4029 3.3081 1.1394 1.2028 1.0570 1.2054 1.1714 1.3791 1.0958 1.1809 1.0756 5.1850 7.3640 6.2458 1.0515 1.0495 1.0385 1.0842 1.0923 1.0843 1.0993 1.0986 1.0993 1.0878 1.0883 1.0957 1.0969 0.0029 0.0061 0.0124 0.0276 0.0220 0.0216 0.0269 0.1218 0.1170 0.0661 0.1584 0.1560 0.1726 0.2538 0.3088 0.2987 0.4793 0.4084 0.5726 0.5088 1.6130 1.2789 1.0543 1.4443 2.2287 0.5386 0.5971 1.3191 0.7295 1.7763 0.9167 0.9957 1.2857 1.1105 2.1601 1.2876 0.9123 0.9986 1.0466 0.9518 2.7189 2.0470 1.2361 3.9380 4.2614 1.5758 3.7899 1.3440 1.4568 1.3219 1.5232 1.4906 1.7618 1.4051 1.5308 1.4262 7.2290 10.7253 9.3399 5.2964 5.3119 5.4038 5.9661 6.0173 5.9828 6.1776 6.3118 6.3302 6.3450 6.3854 6.4912 6.5199 0.9672 1.4699 3.9245 3.2538 3.7714 1.4467 0.8019 2.0312 0.5233 3.9433 1.1209 62.6325 14.2555 12.0554 4.6416 1.6210 6.1133 33.4188 8.7348 23.0575 0.5533 11.7637 1.7293 6.7916 21.4128 23.1557 42.2258 73.6500 2.1056 34.3989 8.8486 17.1175 84.9905 47.0481 20.9357 14.6623 3.8731 15.0696 27.8739 0.8128 6.7307 4.0959 0.1792 19.4868 2.7538 26.3453 21.1359 3.0026 6.6113 11.3827 15.2015 50.9034 64.3043 17.8496 14.3262 27.8141 15.3285 11.0152 13.8687 65.9780 204.9208 16.8026 11.8488 9.7038 66.9372 17.1386 18.6364 14.7393 9.2635 1.0518 11.8802 2.5128 35 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.16 -0.01 0.00 -0.17 -0.02 -0.01 -0.09 0.01 -0.01 0.17 -0.01 0.00 -0.17 0.00 0.00 0.00 0.05 0.11 -0.11 -0.03 -0.06 0.18 0.02 -0.02 0.29 -0.02 -0.01 -0.30 0.06 0.02 -0.12 -0.06 -0.02 -0.17 -0.07 -0.03 -0.05 0.02 -0.01 0.30 -0.02 0.00 -0.30 0.08 0.25 -0.04 0.08 0.12 -0.24 0.05 0.06 -0.15 0.01 0.07 0.28 -0.04 -0.11 0.11 -0.08 -0.17 0.28 0.01 0.01 0.09 0.01 0.03 0.08 0.01 -0.02 -0.06 0.00 -0.02 -0.16 0.00 -0.02 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