Gaussian 09 GINC-KIMIK2023 CBGUSER 000038384 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 193.9849999999999 0 1 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22437.inp" -scrdir="/scratch/" chk=000038384.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 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 0 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 (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 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 8 5 4 10 5 6 8 7 11 9 14 12 13 10 15 16 1.9436 1.248 1.3518 1.3519 1.4527 1.3856 1.5307 1.3904 1.0847 1.3906 1.0858 1.0923 1.0922 1.3855 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 4 4 4 7 6 6 9 1 1 1 5 5 12 7 7 10 3 3 9 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 10 5 6 6 4 8 8 7 11 11 9 14 14 5 12 13 12 13 13 10 15 15 9 16 16 116.3708 115.7042 124.0433 120.2525 120.2197 120.5801 119.1966 117.9039 122.4942 119.6019 119.7353 120.1505 120.1142 111.1283 106.4144 106.7042 110.5302 110.3865 111.5538 117.9042 121.0028 121.0931 124.0425 115.1704 120.787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 3 3 6 6 3 3 5 5 2 2 2 4 4 4 4 4 11 11 6 6 14 14 7 7 15 15 3 3 3 3 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 4 4 10 10 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 5 6 9 16 2 8 2 8 7 11 7 11 1 12 13 1 12 13 9 14 9 14 10 15 10 15 3 16 3 16 -179.9435 -0.0231 -0.0003 -179.9951 179.2417 -0.0715 -0.682 -179.9951 0.0309 -179.9902 179.9479 -0.0732 3.4056 121.3238 -114.7811 -177.2837 -59.3656 64.5296 -0.015 179.9851 -179.9945 0.0055 -0.006 -179.996 179.994 0.0039 0.0144 -179.9911 -179.9956 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2489 LenP2D= 9156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.70D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.01388 0.01973 0.02214 0.02229 0.02236 0.02250 0.02268 0.02289 0.02295 0.03467 0.06148 0.07594 0.12941 0.15860 0.16002 0.16041 0.16067 0.16162 0.18153 0.21879 0.22397 0.22954 0.23948 0.24921 0.25409 0.26739 0.28879 0.34158 0.34795 0.35235 0.35348 0.35427 0.35535 0.36219 0.43795 0.45838 0.47327 0.48464 0.53765 0.54798 0.82924 RFO step: Lambda=-1.01208050D-08. 1 2 0.00051749 0.00000023 0.00000023 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.77862 2.37418 2.59209 2.57246 2.85681 2.67834 2.88903 2.66643 2.06704 2.67344 2.06874 2.08079 2.08090 2.67617 2.06813 2.07032 2.05295 2.04160 2.14971 2.09188 2.10969 2.17275 2.00075 2.06792 2.07530 2.13997 2.07444 2.10402 2.10473 1.97546 1.87189 1.87158 1.93002 1.92979 1.88132 2.07380 2.11513 2.09425 2.14756 2.02623 2.10940 3.14155 -0.00002 -0.00006 3.14153 3.14151 -0.00004 -0.00011 3.14153 0.00009 -3.14156 -3.14148 0.00005 0.00202 2.10272 -2.09812 -3.13961 -1.03891 1.04343 -0.00008 3.14151 3.14158 -0.00002 0.00001 3.14156 -3.14158 -0.00003 0.00007 -3.14153 -3.14149 0.00010 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00001 0.00007 -0.00005 0.00009 -0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00068 -0.00078 -0.00078 -0.00063 -0.00073 -0.00073 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00006 -0.00004 -0.00011 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00007 0.00007 -0.00002 -0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00005 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00007 -0.00009 -0.00006 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00033 -0.00041 -0.00038 -0.00030 -0.00039 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00007 -0.00004 -0.00012 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00012 -0.00003 0.00011 -0.00009 0.00013 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00009 -0.00003 -0.00010 -0.00003 -0.00003 -0.00002 -0.00002 -0.00101 -0.00119 -0.00115 -0.00093 -0.00112 -0.00108 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00005 3.77863 2.37419 2.59216 2.57242 2.85669 2.67834 2.88903 2.66641 2.06705 2.67342 2.06873 2.08081 2.08087 2.67617 2.06813 2.07033 2.05295 2.04159 2.14967 2.09193 2.10971 2.17275 2.00072 2.06793 2.07524 2.14001 2.07445 2.10399 2.10474 1.97534 1.87186 1.87169 1.92993 1.92992 1.88133 2.07379 2.11511 2.09428 2.14757 2.02620 2.10941 3.14155 -0.00001 -0.00004 3.14156 3.14149 -0.00013 -0.00014 3.14143 0.00006 3.14159 -3.14150 0.00003 0.00102 2.10153 -2.09927 -3.14055 -1.04003 1.04235 -0.00006 3.14153 -3.14159 0.00000 0.00001 3.14158 -3.14157 -0.00001 0.00004 -3.14157 -3.14152 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.002605 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268181e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 8 5 4 10 5 6 8 7 11 9 14 12 13 10 15 16 1.9996 1.2564 1.3717 1.3613 1.5118 1.4173 1.5288 1.411 1.0938 1.4147 1.0947 1.1011 1.1012 1.4162 1.0944 1.0956 -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 4 3 3 5 2 2 4 4 4 7 6 6 9 1 1 1 5 5 12 7 7 10 3 3 9 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 10 5 6 6 4 8 8 7 11 11 9 14 14 5 12 13 12 13 13 10 15 15 9 16 16 117.6253 116.975 123.1692 119.8558 120.8761 124.4896 114.6344 118.483 118.9057 122.6114 118.8565 120.5512 120.5923 113.1856 107.2512 107.2335 110.5822 110.5689 107.7915 118.8202 121.1883 119.9915 123.0459 116.0941 120.8599 -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 10 10 4 4 3 3 6 6 3 3 5 5 2 2 2 4 4 4 4 4 11 11 6 6 14 14 7 7 15 3 3 3 3 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 4 4 10 10 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 5 6 9 16 2 8 2 8 7 11 7 11 1 12 13 1 12 13 9 14 9 14 10 15 10 15 3 16 3 179.9976 -0.0011 -0.0035 179.9965 179.9952 -0.0025 -0.0062 179.9962 0.0051 180.0016 -179.9935 0.003 0.1158 120.4771 -120.2133 -179.8867 -59.5254 59.7842 -0.0045 179.9953 -180.0009 -0.0011 0.0003 179.9984 -179.9995 -0.0014 0.0039 -179.9961 -179.9942 -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 0 193.9849999999999 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.960975 0.000000 4.711590 3.519543 0.000000 4.258038 2.343668 1.351832 0.000000 2.874957 1.248000 2.375128 1.452687 0.000000 5.324807 2.781455 2.417527 1.385579 2.461358 0.000000 6.589543 4.168644 2.795185 2.378317 3.719034 1.390444 0.000000 1.943591 2.417495 2.788204 2.573474 1.530705 3.848618 4.950477 0.000000 6.917816 4.948905 2.417473 2.728657 4.180770 2.405226 1.390588 5.080386 0.000000 6.063051 4.636552 1.351856 2.297481 3.608266 2.728700 2.378379 4.138731 1.385503 0.000000 5.394699 2.526091 3.401088 2.170531 2.721494 1.084699 2.144745 4.242093 3.386509 3.813393 0.000000 2.484059 3.136778 2.759534 2.865236 2.170013 4.175358 5.130182 1.092313 5.082062 4.028486 4.692216 0.000000 2.488129 3.099557 2.825980 2.898800 2.168124 4.198051 5.167436 1.092209 5.137928 4.096879 4.696948 1.806281 0.000000 7.475528 4.851067 3.881014 3.370276 4.607448 2.151513 1.085829 5.934917 2.151258 3.370083 2.471640 6.148160 6.179680 0.000000 7.982222 6.018993 3.390669 3.812223 5.263945 3.394995 2.158983 6.121546 1.083878 2.155335 4.291359 6.068887 6.128198 2.493679 0.000000 6.612610 5.554943 2.062144 3.261319 4.436758 3.812957 3.374407 4.672032 2.153084 1.085010 4.897542 4.418794 4.496926 4.286096 2.500613 0.000000 3.5287039 0.3835347 0.3467678 -9.94999 -9.94609 -9.94260 -9.93868 -0.97883 -0.90811 -0.77126 -0.76082 -0.74037 -0.66199 -0.61127 -0.59910 -0.53111 -0.48096 -0.47338 -0.44122 -0.43769 -0.42383 -0.39338 -0.38942 -0.37772 -0.35661 -0.34242 -0.34072 -0.29144 -0.26987 -0.24533 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21230 0.76986 0.94303 1.34927 1.36688 0.17894 0.51727 0.55338 0.02285 0.02570 0.02462 1.13254 0.85912 0.97905 0.86688 1.32225 1.11306 0.93203 0.39445 0.23994 0.33847 1.15975 0.83027 0.89034 0.74863 1.04313 1.07209 0.81807 0.04421 0.12329 0.27871 1.17432 0.81385 0.77339 0.36250 0.93411 0.89518 0.79302 -0.03915 0.02588 0.22886 1.17458 0.81375 0.79844 0.29227 0.93302 0.87877 0.67434 0.03925 0.00442 0.14586 1.17434 0.81401 0.75906 0.50668 0.93292 0.97045 0.73457 -0.00211 0.17853 0.19883 1.17440 0.81410 0.76117 0.50488 0.94474 0.94656 0.72980 0.03081 0.05555 0.22422 1.17432 0.81406 0.72253 0.87145 0.74448 0.92684 0.97966 0.09879 0.17168 0.30962 1.17437 0.81411 0.76096 0.49429 0.95957 0.92900 0.74546 0.13962 -0.08374 0.22702 1.17438 0.81411 0.77147 0.47890 0.87874 0.97907 0.74991 0.13981 0.17674 0.21154 0.51111 0.19613 0.50612 0.18370 0.50607 0.18447 0.51838 0.22763 0.51664 0.23547 0.52083 0.22412 -5.9081 -1.0057 -0.0259 5.9932 -67.8301 -66.5258 -67.6971 -4.5340 -0.1874 0.1591 -0.4791 0.8252 -0.3461 -4.5340 -0.1874 0.1591 -186.8842 15.3383 -1.6814 -56.4654 0.1105 -0.1493 -32.2840 3.5460 -0.2013 0.3309 -2536.4658 -422.3369 -83.6116 79.7275 -3.1662 45.9608 0.4614 -5.5578 0.5263 -497.5939 -467.6456 -88.4079 1.6265 -1.7737 17.0193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.132045 0.000000 4.771547 3.607580 0.000000 4.358729 2.411071 1.371674 0.000000 2.956788 1.256363 2.459294 1.511761 0.000000 5.491147 2.866047 2.453072 1.417317 2.535253 0.000000 6.757425 4.274287 2.842180 2.430475 3.819809 1.411016 0.000000 1.999559 2.467988 2.776243 2.559181 1.528809 3.873903 4.987426 0.000000 7.034330 5.055315 2.441544 2.769709 4.281242 2.432941 1.414722 5.094741 0.000000 6.132154 4.743790 1.361287 2.337995 3.707893 2.778388 2.436918 4.135188 1.416166 0.000000 5.535951 2.538869 3.421288 2.168868 2.721686 1.093830 2.202507 4.226531 3.444932 3.870439 0.000000 2.552755 3.181283 2.714976 2.827804 2.175608 4.172757 5.133709 1.101104 5.059347 3.986378 4.657269 0.000000 2.552540 3.179840 2.718419 2.829577 2.175485 4.174042 5.135774 1.101163 5.062335 3.989946 4.657629 1.779314 0.000000 7.669651 4.963100 3.936903 3.431782 4.712869 2.181684 1.094729 5.984548 2.185464 3.436937 2.557072 6.163648 6.165460 0.000000 8.099809 6.137872 3.418141 3.863385 5.374526 3.436040 2.191511 6.140705 1.094405 2.180071 4.373332 6.048348 6.051538 2.538605 0.000000 6.661468 5.673081 2.089338 3.314047 4.548438 3.873506 3.439242 4.678661 2.190310 1.095568 4.964816 4.388470 4.392459 4.358421 2.525201 0.000000 3.2870640 0.3693971 0.3327762 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2486 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.90D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -413.011621120657 -412.980414048172 0.031207072486 -413.109629327254 -0.129215279082 -413.129692736084 -0.020063408830 -413.153240050005 -0.023547313922 -413.154224875586 -0.000984825581 -413.154293094834 -0.000068219248 -413.154308793478 -0.000015698643 -413.154310350704 -0.000001557227 -413.154310464550 -0.000000113845 -413.154310486209 -0.000000021659 -413.154310488294 -0.000000002086 -413.154310488395 -0.000000000101 -413.154310488405 -0.000000000009 -413.154310488405 0.000000000000 -413.154310488 15 4.029600755852e+02 -1.867280447055e+03 5.964931179166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21755537. IVT= 58245 IEndB= 58245 NGot= 939524096 MDV= 918719391 LenX= 918719391 LenY= 918706181 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.32443896e+00 -3.95679390e-01 -1.01842838e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.021722104 0.003060863 0.000390974 0.005340802 0.020673350 0.000298593 -0.003922079 -0.012617915 0.000066153 0.004745960 -0.011799559 0.000118906 0.029192528 0.001167651 -0.001491547 -0.010263091 0.019770638 0.000242388 -0.011398976 0.015768502 0.000169773 -0.013044303 0.001906587 0.001613013 -0.014339264 0.001925096 0.000098388 0.006110650 -0.025052709 -0.000263899 0.007679642 0.002778853 -0.000076675 -0.004438698 -0.006476936 0.000563678 -0.004068030 -0.006329125 -0.001804513 -0.003865242 0.005081937 0.000063663 -0.006364342 -0.002641054 0.000052438 -0.003087663 -0.007216179 -0.000041333 0.029192528 0.009567282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -413.163414508113 -413.163432604732 -0.000018096619 -413.163432672650 -0.000000067918 -413.163432686366 -0.000000013716 -413.163432722591 -0.000000036224 -413.163432723812 -0.000000001221 -413.163432724079 -0.000000000268 -413.163432724101 -0.000000000021 -413.163432724093 0.000000000008 -413.163432724 9 4.023579333766e+02 -1.851439235360e+03 5.889333507148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21754700. IVT= 58245 IEndB= 58245 NGot= 939524096 MDV= 918719391 LenX= 918719391 LenY= 918706181 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= 6441 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 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 -18.778451 -14.031386 -10.013093 -9.972873 -9.966001 -9.957317 -9.952607 -9.948485 -9.944613 -0.975753 -0.896873 -0.762576 -0.753886 -0.731114 -0.664525 -0.604975 -0.595649 -0.525419 -0.479850 -0.465994 -0.441950 -0.430970 -0.420591 -0.390621 -0.384554 -0.381561 -0.357862 -0.341127 -0.340376 -0.288880 -0.267047 -0.246262 -0.238194 -0.236721 -0.220220 -0.122899 -0.085750 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-0.00911 -0.09949 0.02018 0.01611 -0.03427 -0.01423 -0.09083 0.02996 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21374 0.77153 0.91855 1.36264 1.36756 0.17988 0.54282 0.56132 0.02147 0.02605 0.02526 1.13257 0.85909 0.98148 0.86909 1.31685 1.10174 0.93807 0.39747 0.23740 0.34074 1.15976 0.83030 0.88818 0.75855 1.04119 1.06308 0.81681 0.05661 0.12760 0.28683 1.17442 0.81394 0.76856 0.42077 0.91271 0.87659 0.78044 -0.02422 0.01385 0.23370 1.17465 0.81381 0.79725 0.31070 0.91466 0.87658 0.66492 0.04200 0.00207 0.15355 1.17440 0.81405 0.75912 0.52964 0.92132 0.95938 0.72615 -0.00884 0.16952 0.20874 1.17444 0.81415 0.76095 0.51903 0.93345 0.93555 0.72674 0.03663 0.05205 0.22872 1.17438 0.81407 0.72255 0.87867 0.72162 0.92479 0.97475 0.11085 0.16969 0.28401 1.17443 0.81415 0.76090 0.51424 0.94863 0.91548 0.73728 0.13574 -0.07910 0.23494 1.17443 0.81415 0.77136 0.49580 0.86734 0.96756 0.74575 0.13713 0.16746 0.21660 0.50718 0.20894 0.50159 0.19017 0.50158 0.19028 0.51345 0.23632 0.51230 0.24805 0.51522 0.23493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C H H H H H H 0.009182 -0.174500 -0.028899 0.029238 0.249814 -0.253474 -0.181706 -0.775377 -0.156689 -0.357591 0.283880 0.308236 0.308146 0.250230 0.239652 0.249857 0.00000 -2.35286020e+00 -4.18118577e-01 3.12709425e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9804 -1.0628 0.0079 6.0741 -68.3894 -66.6698 -68.3245 -4.2104 -0.0216 0.0343 -0.5948 1.1248 -0.5300 -4.2104 -0.0216 0.0343 -194.3044 17.0303 1.0611 -60.3753 0.8786 0.6189 -33.9560 4.8352 0.4586 -0.1606 -2623.6655 -450.4384 -84.6493 95.6930 4.7300 68.1364 -1.5098 4.8029 -1.7231 -521.5214 -486.8473 -93.8331 -0.3411 1.5479 24.8950 0 -413.1634327 6.395E-9 1.804E-5 -0.442239,0.8362515,-0.3940125,-3.1303597,-0.016058,0.0255136 C01 [X(C7H6Br1N1O1)] -2.3528602 -0.4181186 0.0031271 @ 0.000000738 0.000020379 0.000001686 -0.000002479 0.000007404 -0.000000935 -0.000038206 -0.000045044 -0.000000942 0.000062308 0.000054021 -0.000003784 -0.000028293 -0.000001342 0.000009464 -0.000033962 -0.000013199 0.000000089 0.000000513 -0.000019846 -0.000000982 -0.000012511 -0.000006441 -0.000015440 -0.000001116 0.000005547 0.000000411 0.000037894 0.000006172 -0.000000360 0.000005407 0.000001447 -0.000000709 0.000002271 0.000005770 0.000004786 0.000002900 0.000001332 0.000007252 -0.000000317 -0.000006199 -0.000001104 -0.000000755 -0.000005350 -0.000001089 0.000005608 -0.000004650 0.000001657 193.9849999999999 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000038384 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.9849999999999 0 1 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22906.inp" -scrdir="/scratch/" chk=000038384-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 000038384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 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 0 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 (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| 0.000158 0.000047 0.005632 0.001364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.062834e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.9844875554 113 259 113 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.132045 0.000000 4.771547 3.607580 0.000000 4.358729 2.411072 1.371675 0.000000 2.956789 1.256364 2.459294 1.511760 0.000000 5.491147 2.866047 2.453072 1.417317 2.535252 0.000000 6.757426 4.274288 2.842180 2.430476 3.819809 1.411017 0.000000 1.999559 2.467989 2.776243 2.559181 1.528810 3.873903 4.987427 0.000000 7.034330 5.055315 2.441544 2.769708 4.281242 2.432941 1.414722 5.094741 0.000000 6.132155 4.743790 1.361286 2.337995 3.707893 2.778388 2.436918 4.135188 1.416166 0.000000 5.535951 2.538869 3.421288 2.168868 2.721685 1.093830 2.202507 4.226532 3.444932 3.870439 0.000000 2.552755 3.181283 2.714976 2.827804 2.175609 4.172757 5.133710 1.101104 5.059347 3.986378 4.657269 0.000000 2.552540 3.179841 2.718419 2.829578 2.175486 4.174042 5.135775 1.101164 5.062335 3.989946 4.657629 1.779314 0.000000 7.669651 4.963101 3.936903 3.431782 4.712869 2.181685 1.094729 5.984549 2.185464 3.436937 2.557073 6.163648 6.165460 0.000000 8.099810 6.137873 3.418141 3.863385 5.374526 3.436041 2.191511 6.140705 1.094406 2.180072 4.373333 6.048348 6.051538 2.538605 0.000000 6.661468 5.673082 2.089337 3.314047 4.548437 3.873506 3.439242 4.678661 2.190310 1.095568 4.964816 4.388470 4.392459 4.358421 2.525201 0.000000 C7H6BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:7,9,6,10,8,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:16BrO1N2C3C3C3C3CC3C3HHHHHH/rB:;;s3;s2s4;s4;s6;s1s5;s7;s3s9;s6;s8;s8;s7;s9;s10;/rC:;;;;;;;;;;;;;;;; 3.2870632 0.3693970 0.3327762 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= 2556 NPrTT= 12933 LenC2= 2486 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.90D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 113 113 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -413.025285113359 -412.975847659969 0.049437453390 -413.123607995119 -0.147760335150 -413.138412451522 -0.014804456403 -413.161909068962 -0.023496617440 -413.163326833456 -0.001417764495 -413.163436279082 -0.000109445626 -413.163450352377 -0.000014073295 -413.163452320124 -0.000001967747 -413.163452454376 -0.000000134253 -413.163452479378 -0.000000025002 -413.163452482506 -0.000000003128 -413.163452482635 -0.000000000129 -413.163452482653 -0.000000000018 -413.163452482655 -0.000000000001 -413.163452483 15 4.023577206686e+02 -1.851438702858e+03 5.889330421509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21754884. IVT= 58429 IEndB= 58429 NGot= 939524096 MDV= 918719207 LenX= 918719207 LenY= 918705997 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523819 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21745626. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 5.35D-15 1.96D-09 XBig12= 2.95D+02 1.17D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.35D-15 1.96D-09 XBig12= 8.73D+01 2.13D+00. 48 vectors produced by pass 2 Test12= 5.35D-15 1.96D-09 XBig12= 5.48D-01 1.42D-01. 48 vectors produced by pass 3 Test12= 5.35D-15 1.96D-09 XBig12= 5.56D-04 3.48D-03. 38 vectors produced by pass 4 Test12= 5.35D-15 1.96D-09 XBig12= 9.36D-08 4.84D-05. 9 vectors produced by pass 5 Test12= 5.35D-15 1.96D-09 XBig12= 9.31D-12 5.11D-07. 2 vectors produced by pass 6 Test12= 5.35D-15 1.96D-09 XBig12= 1.09D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.058 -9.698 93.755 -0.004 -0.017 40.256 266.134 -33.514 210.067 -0.020 -0.043 59.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.100S Sat May 6 04:59:58 2017 -18.77846 -14.03140 -10.01310 -9.97288 -9.96601 -9.95732 -9.95262 -9.94849 -9.94462 -0.97576 -0.89689 -0.76258 -0.75388 -0.73111 -0.66453 -0.60498 -0.59565 -0.52543 -0.47986 -0.46600 -0.44195 -0.43097 -0.42059 -0.39062 -0.38456 -0.38156 -0.35787 -0.34113 -0.34038 -0.28888 -0.26704 -0.24627 -0.23819 -0.23672 -0.22023 -0.12290 -0.08575 -0.04798 -0.03527 0.04718 0.05246 0.05954 0.06703 0.08735 0.10556 0.10806 0.12359 0.13531 0.14074 0.16704 0.18287 0.19347 0.20194 0.21589 0.24174 0.25108 0.27055 0.28292 0.28419 0.28870 0.29413 0.31982 0.32855 0.33054 0.34260 0.36006 0.36299 0.37270 0.38491 0.40277 0.40922 0.43020 0.44396 0.47141 0.47231 0.48208 0.51123 0.53380 0.55344 0.57958 0.60285 0.61020 0.61818 0.67060 0.73784 0.75435 0.77521 0.81643 0.84613 0.86659 0.89370 0.91910 0.92849 0.99328 1.05378 1.06962 1.09248 1.15034 1.22762 1.27480 1.37519 1.44269 1.65055 6.81863 22.28672 22.43319 22.48924 22.55656 22.59230 22.61683 22.70441 31.50619 41.52034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C H H H H H H 0.009143 -0.174479 -0.028878 0.029133 0.249798 -0.253426 -0.181726 -0.775355 -0.156661 -0.357563 0.283891 0.308229 0.308138 0.250250 0.239643 0.249862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O N C C C C C C C 0.009143 -0.174479 -0.028878 0.029133 0.249798 0.030465 0.068524 -0.158988 0.082983 -0.107701 0.00000 2.31397403e+00 -5.97330160e-01 2.86472103e-04 1.54058405e+02 -9.69819766e+00 9.37545311e+01 -3.97576346e-03 -1.66337687e-02 4.02558397e+01 0.0004 0.0006 0.0007 1.2041 9.7914 13.5080 36.8088 68.8968 113.7662 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 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 36.7226 68.8153 113.7385 151.9186 180.4143 290.4726 384.6673 416.3446 451.6931 559.6906 606.5402 619.1498 690.2835 746.5077 773.4363 778.9195 876.4850 920.4216 966.7812 976.0480 993.7342 1017.0649 1036.9347 1085.6055 1117.5202 1162.1098 1199.7956 1273.9263 1281.7825 1328.3982 1396.2577 1415.8136 1445.7574 1562.2385 1570.4533 1623.5923 3056.8890 3127.2340 3137.6688 3149.5696 3168.4991 3179.2139 5.2597 3.2131 6.8586 4.7702 15.5089 7.6343 2.9076 3.8892 8.5813 2.2496 8.0275 6.8053 6.1621 2.5453 6.8566 1.4284 2.0199 1.3227 6.9757 1.4474 4.0403 1.3490 2.1397 1.6196 1.1561 1.0869 1.6776 2.4481 1.6176 6.9774 1.1046 1.9783 2.2018 5.9477 5.7097 10.3051 1.0580 1.1044 1.0884 1.0906 1.0950 1.1008 0.0042 0.0090 0.0523 0.0649 0.2974 0.3795 0.2535 0.3972 1.0316 0.4152 1.7400 1.5370 1.7300 0.8357 2.4166 0.5106 0.9143 0.6602 3.8414 0.8124 2.3508 0.8222 1.3555 1.1246 0.8507 0.8648 1.4228 2.3408 1.5659 7.2544 1.2688 2.3364 2.7115 8.5525 8.2969 16.0050 5.8251 6.3635 6.3131 6.3738 6.4770 6.5557 0.1196 11.5479 2.3842 1.3895 1.7071 7.8734 3.4076 1.1390 2.7480 3.7464 51.5768 25.4466 15.4562 12.9719 0.0569 77.4317 1.6431 0.0391 8.2055 1.1938 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