Gaussian 09 GINC-KIMIK2069 CBGUSER 000250041 EM64L-G09RevD.01 10-Feb-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 308.0692999999998 0 1 AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29663.inp" -scrdir="/scratch/" chk=000250041.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 000250041 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 79 16 14 14 14 14 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 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 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 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 17 19 4 7 13 27 6 19 32 18 8 9 10 20 21 11 12 22 23 24 14 25 15 26 17 18 16 28 16 29 30 19 31 1.8757 1.2102 1.3773 1.3056 1.3891 1.0314 1.3386 1.461 1.031 1.3192 1.5107 1.4887 1.5255 1.1126 1.1107 1.4038 1.4027 1.0978 1.0981 1.0964 1.3966 1.0889 1.398 1.09 1.3843 1.4614 1.3994 1.0892 1.3981 1.0894 1.089 1.4437 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 3 3 13 6 6 19 5 3 3 8 7 7 7 10 10 20 7 7 11 8 8 8 22 22 23 9 9 14 9 9 15 4 4 17 11 11 16 12 12 16 14 14 15 1 1 13 6 6 13 2 2 5 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 13 27 27 19 32 32 18 8 9 9 10 20 21 20 21 21 11 12 12 22 23 24 23 24 24 14 25 25 15 26 26 17 18 18 16 28 28 16 29 29 15 30 30 13 19 19 13 31 31 5 17 17 121.0792 117.3175 121.7361 120.9127 125.6912 115.3511 118.9577 119.3417 127.7992 115.41 116.7873 112.0123 109.8668 110.0558 109.5475 110.6304 104.4597 119.6151 120.2285 120.1552 110.9686 111.5658 112.7831 107.1485 107.2273 106.8461 119.7176 120.173 120.1079 119.7303 120.046 120.2222 118.8951 123.2766 117.8277 120.2061 119.8518 119.9419 120.1864 119.7816 120.0315 120.0026 119.9704 120.0267 119.0059 118.7512 122.2429 122.131 118.0569 119.8118 116.4333 130.8015 112.7652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 4 4 3 3 27 27 19 32 6 6 32 32 5 5 3 3 3 9 9 9 3 3 8 8 7 7 7 20 20 20 21 21 21 7 7 12 12 7 7 11 11 9 9 25 25 9 9 26 26 4 4 18 18 4 4 17 17 11 11 28 28 12 12 29 29 1 1 13 13 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 7 7 13 13 13 13 6 6 19 19 19 19 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 13 27 8 9 17 18 17 18 18 18 2 17 2 17 13 31 10 20 21 10 20 21 11 12 11 12 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 16 28 16 28 16 29 16 29 1 19 1 19 6 31 6 31 15 30 15 30 14 30 14 30 2 5 2 5 -179.4925 -1.585 -0.0115 -179.3115 179.452 -0.8081 1.5263 -178.7338 -0.1156 179.9886 -179.9077 0.0917 -0.0153 179.9841 -0.0133 179.8047 72.4543 -165.5527 -51.0614 -108.254 13.739 128.2303 -124.3871 56.0155 56.2325 -123.3649 177.2266 57.8205 -62.4439 55.0511 -64.355 175.3806 -59.5814 -178.9875 60.7481 -179.2784 1.1726 0.3193 -179.2297 179.1054 -1.3505 -0.4898 179.0543 0.0597 -179.7793 179.6089 -0.23 0.2823 -179.9585 -179.261 0.4981 -0.3481 179.5796 179.8978 -0.1745 -179.5876 0.5976 0.1549 -179.66 -0.267 179.9295 179.5718 -0.2317 0.0949 179.8983 -179.6637 0.1397 -0.0117 179.989 -179.9395 0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9730 NPrTT= 49564 LenC2= 8488 LenP2D= 27544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 9.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00401 0.00945 0.01183 0.01320 0.01451 0.01499 0.01638 0.01698 0.01767 0.01788 0.01829 0.01918 0.01978 0.02060 0.02090 0.02104 0.02105 0.02113 0.02116 0.02138 0.02243 0.02297 0.03969 0.04063 0.04514 0.05430 0.05516 0.05632 0.09466 0.13259 0.14465 0.15664 0.15885 0.16000 0.16000 0.16000 0.16007 0.16013 0.16034 0.16107 0.16387 0.18893 0.20549 0.21914 0.22021 0.22210 0.22621 0.23514 0.23734 0.24105 0.24871 0.25065 0.25198 0.26361 0.28434 0.29825 0.30253 0.30637 0.31602 0.32494 0.32698 0.33715 0.33910 0.33951 0.34003 0.34228 0.34817 0.34888 0.34917 0.34938 0.34957 0.36635 0.36920 0.38556 0.41670 0.42381 0.42678 0.42806 0.45400 0.45497 0.45720 0.46327 0.47626 0.50554 0.52344 0.55846 0.59457 0.66103 0.92626 RFO step: Lambda=-3.32711331D-07. 1 2 0.00076869 0.00000036 0.00000030 0.00000016 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 R27 R28 R29 R30 R31 R32 R33 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.67554 2.38943 2.61537 2.51073 2.61999 1.94607 2.58455 2.71347 1.93494 2.52122 2.88272 2.81192 2.93996 2.08341 2.09667 2.69004 2.69518 2.08722 2.08639 2.08847 2.66845 2.06917 2.65871 2.06662 2.64882 2.74745 2.66902 2.07036 2.67764 2.07052 2.07014 2.75238 2.05881 2.07196 2.09917 2.13860 2.04537 2.24319 2.01415 2.02584 2.03214 2.15670 2.02583 2.10031 1.96710 1.91095 1.92727 1.91187 1.91117 1.83050 2.11617 2.10468 2.06233 1.92918 1.93466 1.95126 1.88794 1.88442 1.87398 2.10929 2.10305 2.07077 2.10994 2.06814 2.10508 2.12816 2.09937 2.05565 2.10039 2.08774 2.09505 2.10094 2.08908 2.09316 2.08347 2.09991 2.09981 2.11025 2.03943 2.13351 2.15137 2.04273 2.08908 2.09149 2.24120 1.95049 3.12476 -0.00582 0.01510 3.12848 -3.13138 0.01436 -0.00023 -3.13767 -0.00318 3.14040 -3.14131 0.00213 -0.00172 -3.14147 -0.00011 3.13807 1.48097 -2.66959 -0.66263 -1.63126 0.50137 2.50833 -2.93920 0.19695 0.17515 -2.97188 -3.13263 1.05733 -1.03290 1.01845 -1.07477 3.11818 -0.98006 -3.07328 1.11967 3.13608 0.00781 -0.00020 -3.12847 -3.13902 0.00919 -0.00270 -3.13768 0.00322 -3.13696 3.13174 -0.00845 0.00260 -3.13384 3.13744 0.00099 0.00040 3.14059 3.13795 -0.00504 -3.14154 0.00355 0.00403 -3.13407 -0.00334 3.13639 3.13685 -0.00662 0.00045 -3.13928 3.13688 -0.00285 0.00292 -3.14072 -3.13732 0.00222 -0.00002 0.00017 0.00005 0.00005 -0.00002 -0.00004 0.00009 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00013 0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00012 -0.00001 -0.00005 -0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00010 0.00001 -0.00006 -0.00008 0.00002 0.00000 -0.00005 0.00007 -0.00002 -0.00003 -0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00005 0.00004 -0.00015 0.00007 0.00007 0.00009 0.00000 -0.00003 0.00017 -0.00015 -0.00003 -0.00006 -0.00006 -0.00008 -0.00003 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00007 0.00009 -0.00008 -0.00011 0.00019 0.00000 -0.00009 -0.00007 0.00016 0.00008 0.00012 -0.00007 -0.00008 0.00009 -0.00016 -0.00005 0.00007 -0.00002 0.00001 -0.00007 0.00011 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00006 0.00004 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0.00000 -0.00008 0.00043 -0.00005 -0.00022 -0.00041 0.00015 0.00007 -0.00014 0.00016 -0.00002 -0.00030 -0.00006 0.00024 0.00005 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00011 -0.00008 0.00002 0.00002 -0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00006 -0.00014 0.00008 0.00006 0.00001 -0.00020 0.00019 -0.00013 0.00006 0.00007 -0.00081 -0.00087 0.00006 -0.00066 -0.00076 -0.00081 -0.00070 -0.00076 -0.00007 -0.00005 0.00028 -0.00013 0.00025 -0.00015 0.00014 0.00012 0.00172 0.00145 0.00137 0.00246 0.00220 0.00212 -0.00131 -0.00125 -0.00200 -0.00195 -0.00100 -0.00082 -0.00098 -0.00093 -0.00076 -0.00091 -0.00087 -0.00069 -0.00085 0.00020 0.00005 0.00015 0.00000 -0.00014 -0.00020 -0.00009 -0.00015 -0.00011 -0.00021 0.00004 -0.00006 0.00000 -0.00026 0.00005 -0.00020 -0.00011 -0.00028 -0.00005 -0.00022 0.00005 0.00007 0.00000 0.00002 0.00001 0.00012 0.00011 0.00022 0.00005 -0.00006 0.00030 0.00019 -0.00034 0.00011 -0.00018 0.00027 -0.00003 0.00022 0.00013 0.00009 -0.00005 -0.00006 0.00016 -0.00011 -0.00002 0.00006 -0.00003 -0.00012 -0.00002 0.00004 -0.00001 0.00002 0.00009 -0.00002 -0.00006 -0.00010 -0.00007 0.00002 -0.00003 -0.00002 0.00016 0.00013 0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00028 -0.00002 -0.00028 -0.00014 -0.00008 0.00021 -0.00010 0.00002 0.00008 -0.00004 -0.00003 -0.00007 0.00008 0.00051 0.00007 -0.00029 -0.00049 0.00024 -0.00010 -0.00020 0.00023 -0.00003 -0.00028 -0.00013 0.00035 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00009 -0.00011 0.00002 0.00006 -0.00007 0.00002 -0.00004 0.00003 -0.00001 -0.00007 0.00008 -0.00011 0.00011 0.00000 0.00005 -0.00025 0.00020 -0.00008 -0.00012 0.00019 -0.00048 0.00011 0.00016 -0.00062 -0.00008 0.00004 -0.00064 -0.00053 0.00020 0.00013 0.00104 -0.00081 0.00111 -0.00075 0.00039 0.00008 0.00035 0.00013 -0.00011 0.00116 0.00094 0.00069 0.00073 0.00071 -0.00002 -0.00004 -0.00057 -0.00033 -0.00046 -0.00066 -0.00042 -0.00055 -0.00041 -0.00017 -0.00030 0.00010 0.00009 0.00012 0.00011 0.00000 0.00006 -0.00002 0.00003 -0.00014 -0.00025 -0.00013 -0.00024 -0.00006 -0.00029 -0.00012 -0.00035 -0.00011 -0.00034 -0.00022 -0.00045 -0.00037 -0.00005 -0.00026 0.00006 0.00005 0.00013 0.00016 0.00024 0.00005 -0.00003 0.00027 0.00019 -0.00138 0.00068 -0.00116 0.00090 3.67551 2.38965 2.61550 2.51082 2.61995 1.94601 2.58471 2.71336 1.93492 2.52128 2.88269 2.81179 2.93994 2.08344 2.09666 2.69006 2.69528 2.08720 2.08634 2.08837 2.66839 2.06919 2.65868 2.06660 2.64897 2.74758 2.66905 2.07033 2.67760 2.07050 2.07014 2.75210 2.05879 2.07168 2.09903 2.13851 2.04558 2.24309 2.01417 2.02592 2.03210 2.15667 2.02576 2.10039 1.96762 1.91102 1.92697 1.91139 1.91142 1.83041 2.11597 2.10491 2.06230 1.92889 1.93453 1.95161 1.88797 1.88447 1.87397 2.10930 2.10304 2.07077 2.10994 2.06816 2.10507 2.12818 2.09946 2.05554 2.10041 2.08779 2.09498 2.10095 2.08904 2.09318 2.08346 2.09984 2.09988 2.11014 2.03953 2.13351 2.15143 2.04247 2.08928 2.09142 2.24109 1.95068 3.12428 -0.00571 0.01526 3.12786 -3.13146 0.01439 -0.00086 -3.13820 -0.00298 3.14054 -3.14027 0.00131 -0.00061 3.14097 0.00027 3.13815 1.48132 -2.66946 -0.66274 -1.63010 0.50230 2.50902 -2.93848 0.19765 0.17513 -2.97193 -3.13320 1.05700 -1.03336 1.01779 -1.07520 3.11762 -0.98047 -3.07345 1.11937 3.13618 0.00790 -0.00007 -3.12836 -3.13902 0.00925 -0.00273 -3.13764 0.00308 -3.13722 3.13161 -0.00869 0.00254 -3.13413 3.13732 0.00065 0.00029 3.14026 3.13773 -0.00549 3.14128 0.00350 0.00376 -3.13402 -0.00328 3.13652 3.13701 -0.00637 0.00049 -3.13931 3.13715 -0.00265 0.00154 -3.14004 -3.13848 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000033 0.003188 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.372551e-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 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 17 19 4 7 13 27 6 19 32 18 8 9 10 20 21 11 12 22 23 24 14 25 15 26 17 18 16 28 16 29 30 19 31 1.945 1.2644 1.384 1.3286 1.3864 1.0298 1.3677 1.4359 1.0239 1.3342 1.5255 1.488 1.5558 1.1025 1.1095 1.4235 1.4262 1.1045 1.1041 1.1052 1.4121 1.095 1.4069 1.0936 1.4017 1.4539 1.4124 1.0956 1.4169 1.0957 1.0955 1.4565 1.0895 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 3 3 13 6 6 19 5 3 3 8 7 7 7 10 10 20 7 7 11 8 8 8 22 22 23 9 9 14 9 9 15 4 4 17 11 11 16 12 12 16 14 14 15 1 1 13 6 6 13 2 2 5 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 13 27 27 19 32 32 18 8 9 9 10 20 21 20 21 21 11 12 12 22 23 24 23 24 24 14 25 25 15 26 26 17 18 18 16 28 28 16 29 29 15 30 30 13 19 19 13 31 31 5 17 17 118.7146 120.2735 122.5325 117.1911 128.5254 115.4021 116.0723 116.4332 123.5695 116.0715 120.3392 112.7067 109.4893 110.4243 109.5422 109.5021 104.8801 121.2474 120.589 118.1629 110.5338 110.8478 111.799 108.1711 107.9692 107.3713 120.8536 120.496 118.6461 120.8908 118.496 120.6121 121.9347 120.2851 117.7799 120.3437 119.6185 120.0377 120.3747 119.6956 119.929 119.3739 120.316 120.3101 120.9082 116.8505 122.2413 123.2647 117.0396 119.6954 119.8337 128.4114 111.7547 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 4 4 3 3 27 27 19 32 6 6 32 32 5 5 3 3 3 9 9 9 3 3 8 8 7 7 7 20 20 20 21 21 21 7 7 12 12 7 7 11 11 9 9 25 25 9 9 26 26 4 4 18 18 4 4 17 17 11 11 28 28 12 12 29 29 1 1 13 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 7 7 13 13 13 13 6 6 19 19 19 19 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 13 27 8 9 17 18 17 18 18 18 2 17 2 17 13 31 10 20 21 10 20 21 11 12 11 12 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 16 28 16 28 16 29 16 29 1 19 1 19 6 31 6 31 15 30 15 30 14 30 14 30 2 5 2 179.0355 -0.3335 0.8652 179.2488 -179.4149 0.8226 -0.0129 -179.7755 -0.1821 179.9319 -179.984 0.1218 -0.0986 180.0072 -0.0065 179.7982 84.8533 -152.9562 -37.9658 -93.4643 28.7262 143.7166 -168.404 11.2843 10.0355 -170.2763 -179.4866 60.5807 -59.181 58.3526 -61.5801 178.6583 -56.1532 -176.0859 64.1524 179.6842 0.4475 -0.0114 -179.2481 -179.8526 0.5266 -0.155 -179.7757 0.1847 -179.7348 179.4353 -0.4842 0.1492 -179.5557 179.7619 0.057 0.0232 179.9427 179.7914 -0.289 180.0029 0.2032 0.2307 -179.5691 -0.1911 179.7017 179.7281 -0.3791 0.0255 -179.8673 179.7298 -0.1631 0.1672 -179.9499 -179.7554 -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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0692999999998 AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.220206 0.000000 4.366391 5.983845 0.000000 2.995329 4.799111 1.377319 0.000000 4.174453 2.274492 4.924995 4.142425 0.000000 4.686816 3.527715 4.142172 3.707899 1.338588 0.000000 5.086372 7.126648 1.305609 2.336280 6.213489 5.446065 0.000000 4.986615 7.574657 2.530689 2.942525 7.081348 6.526655 1.510663 0.000000 6.538567 8.345799 2.364058 3.663719 7.147017 6.178395 1.488677 2.554470 0.000000 4.831875 7.550500 3.239481 3.329351 7.283507 6.864813 2.517262 1.525467 3.538986 0.000000 7.442963 9.356497 3.468094 4.688213 8.186118 7.213861 2.500425 3.110686 1.403770 3.665363 0.000000 7.213542 8.696290 2.975301 4.290606 7.281478 6.200896 2.507271 3.654440 1.402725 4.838372 2.432395 0.000000 2.820091 3.632421 2.362802 1.389145 2.753311 2.434475 3.572600 4.329894 4.717445 4.616507 5.768663 5.122463 0.000000 8.788834 10.551659 4.655966 5.954940 9.210422 8.132679 3.782138 4.426327 2.421772 5.018317 1.396641 2.800780 6.944609 0.000000 8.597885 9.975776 4.304964 5.650408 8.422805 7.256047 3.787813 4.822734 2.422187 5.926761 2.801207 1.397988 6.422499 2.422749 0.000000 9.302463 10.834008 4.995054 6.360727 9.319363 8.154454 4.285219 5.136778 2.796619 6.002602 2.423990 2.423730 7.228184 1.399442 1.398071 0.000000 1.875712 2.415001 3.628980 2.388431 2.418984 2.811277 4.722337 5.185135 5.989998 5.270199 7.003809 6.447049 1.384344 8.236754 7.773053 8.577008 0.000000 4.178304 4.034938 2.823098 2.508579 2.294097 1.319242 4.126824 5.233007 4.901181 5.639003 5.959007 5.021874 1.461355 6.938904 6.159101 7.028573 2.437359 0.000000 2.864936 1.210168 4.839339 3.731724 1.461041 2.491681 6.026607 6.603274 7.191404 6.673737 8.217898 7.516352 2.476564 9.384331 8.781576 9.638694 1.443739 2.837672 0.000000 6.042480 8.660434 3.388318 3.995421 8.112137 7.487255 2.159278 1.112641 2.590641 2.168136 2.874860 3.613539 5.372341 4.012070 4.567846 4.732118 6.268939 6.177563 7.680696 0.000000 4.467875 7.193367 2.836468 2.870003 6.913822 6.499094 2.160244 1.110725 3.337221 2.180538 4.113682 4.174844 4.205119 5.377351 5.424171 5.930404 4.876138 5.261842 6.300117 1.757514 0.000000 5.215982 8.160491 4.251498 4.208782 8.127684 7.811377 3.471752 2.175016 4.423879 1.097771 4.443709 5.693652 5.483880 5.719646 6.733343 6.745810 5.971512 6.611200 7.382530 2.483055 2.527223 0.000000 5.646941 8.148270 3.555449 3.905313 7.697887 7.168591 2.776248 2.182751 3.423631 1.098126 3.160956 4.816553 5.114860 4.439807 5.733776 5.581641 5.884508 5.946740 7.227080 2.551827 3.103365 1.766878 0.000000 3.924101 6.599204 3.099430 2.798715 6.475761 6.191861 2.829278 2.196434 4.069393 1.096350 4.359880 5.305555 3.926311 5.744678 6.490026 6.675747 4.410173 5.054075 5.778759 3.102741 2.560749 1.766345 1.762290 0.000000 7.240257 9.331204 3.704192 4.725884 8.345825 7.481425 2.709869 2.941862 2.166252 3.041841 1.088851 3.419523 5.863673 2.159143 3.890034 3.410943 6.988369 6.225201 8.245827 2.763649 4.041163 3.750102 2.310147 3.776576 0.000000 6.812827 8.114870 2.840163 3.996459 6.689914 5.638957 2.719762 3.896660 2.164912 5.192173 3.419891 1.090002 4.674731 3.890725 2.162524 3.412362 5.958169 4.521590 6.952951 4.019207 4.150580 6.046517 5.365074 5.520722 4.319837 0.000000 2.490946 4.958918 2.110715 1.031362 4.758290 4.543887 2.605128 2.631566 4.076413 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 N 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AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208179 0.000000 4.548759 6.091172 0.000000 3.172549 4.884276 1.383992 0.000000 4.199910 2.338179 4.936929 4.125833 0.000000 4.786663 3.633600 4.151778 3.697499 1.367685 0.000000 5.225441 7.215792 1.328623 2.334003 6.234380 5.480340 0.000000 4.935807 7.487411 2.516684 2.837704 6.963299 6.453648 1.525470 0.000000 6.691925 8.481716 2.391053 3.676081 7.230162 6.274838 1.488001 2.614257 0.000000 5.051550 7.712197 3.344200 3.444779 7.372200 6.964640 2.565090 1.555762 3.494635 0.000000 7.678029 9.732935 3.694448 4.861225 8.598232 7.675146 2.537334 3.006782 1.423507 3.637654 0.000000 7.350091 8.651304 2.808012 4.188302 7.066535 5.928922 2.531439 3.915766 1.426228 4.796127 2.444784 0.000000 2.923803 3.698078 2.402566 1.386441 2.740484 2.453917 3.603722 4.223072 4.792396 4.720985 6.080512 4.996240 0.000000 9.037223 10.938713 4.850780 6.116794 9.628204 8.591909 3.833540 4.416217 2.466194 4.975838 1.412085 2.821201 7.248887 0.000000 8.755882 9.985121 4.211411 5.593010 8.286623 7.073783 3.825571 5.074329 2.464544 5.872379 2.820821 1.406930 6.363407 2.442508 0.000000 9.523029 11.060333 5.065754 6.430479 9.498979 8.338052 4.343627 5.285362 2.855647 5.955777 2.450287 2.450159 7.377943 1.412384 1.416948 0.000000 1.945011 2.451246 3.697438 2.437798 2.394473 2.841720 4.771634 5.073273 6.075233 5.405265 7.295693 6.378194 1.401694 8.529122 7.755207 8.738101 0.000000 4.267229 4.114257 2.818048 2.463551 2.296767 1.334170 4.146624 5.145434 4.987706 5.713278 6.378812 4.772452 1.453887 7.352293 6.009590 7.203529 2.445029 0.000000 2.909209 1.264431 4.905137 3.779045 1.435907 2.525634 6.084864 6.506215 7.293630 6.817350 8.579150 7.406250 2.502883 9.747857 8.730121 9.823208 1.456498 2.856862 0.000000 5.871642 8.485308 3.355796 3.841566 7.947947 7.390750 2.159806 1.102492 2.717364 2.187091 2.655333 4.084875 5.218870 3.979683 5.042345 5.008781 6.081851 6.072937 7.511096 0.000000 4.152351 6.851366 2.738608 2.586215 6.573679 6.236575 2.177005 1.109511 3.461417 2.191785 4.002464 4.619859 3.884066 5.392700 5.860481 6.191544 4.517672 4.994351 5.961064 1.753495 0.000000 5.237989 8.147818 4.311134 4.222932 8.083866 7.808044 3.517435 2.201318 4.436382 1.104512 4.390504 5.793881 5.464631 5.693371 6.830158 6.796456 5.951157 6.589799 7.372243 2.523251 2.512228 0.000000 6.044111 8.539893 3.750797 4.153523 8.009116 7.471008 2.838591 2.204986 3.316334 1.104071 3.167153 4.596144 5.405693 4.358894 5.482819 5.393325 6.221481 6.210004 7.589850 2.548400 3.112834 1.788717 0.000000 4.366351 6.882637 3.185469 2.998386 6.607599 6.291902 2.842848 2.217834 3.946292 1.105170 4.367490 5.068372 4.094671 5.687185 6.238125 6.508871 4.667693 5.122191 6.022123 3.117077 2.582743 1.787321 1.780162 0.000000 7.533281 9.878002 4.066131 5.019652 8.981410 8.184201 2.770628 2.642521 2.192556 3.062723 1.094959 3.446509 6.340025 2.162264 3.915515 3.431741 7.429552 6.858913 8.792098 2.077394 3.659807 3.613141 2.567481 3.975102 0.000000 6.888125 7.850984 2.459494 3.747201 6.129722 4.940009 2.724052 4.232103 2.172185 5.148832 3.431424 1.093606 4.298394 3.914761 2.177714 3.444616 5.694986 3.858440 6.592862 4.605214 4.745268 6.179172 5.114198 5.224647 4.347822 0.000000 2.634957 5.000820 2.123415 1.029814 4.712592 4.517522 2.593209 2.489785 4.068893 2.963569 5.053184 4.845624 2.070655 6.404020 6.237156 6.914552 2.612813 3.380023 4.064679 3.507304 1.971708 3.533081 3.869531 2.534663 4.989035 4.567894 0.000000 9.829445 11.885806 5.819348 7.026904 10.656094 9.648520 4.709002 5.036694 3.453984 5.446763 2.173356 3.916769 8.215934 1.095586 3.438001 2.178139 9.456574 8.394066 10.716671 4.445451 6.027338 6.015192 4.733307 6.256741 2.478498 5.010313 7.214859 0.000000 9.368810 10.288377 4.856538 6.205274 8.417583 7.129865 4.699772 6.041900 3.453462 6.857258 3.916474 2.169625 6.790078 3.436621 1.095671 2.181149 8.189245 6.211824 9.025323 6.068616 6.761235 7.846236 6.491439 7.134625 5.011180 2.506630 6.952962 4.345832 0.000000 10.612589 12.082642 6.135254 7.507227 10.446009 9.242141 5.439094 6.352806 3.951115 6.980852 3.443795 3.442759 8.416274 2.181026 2.185076 1.095473 9.788511 8.159779 10.836684 6.017019 7.264241 7.791022 6.353768 7.548870 4.333798 4.351145 8.008094 2.513771 2.516474 0.000000 5.129835 5.202506 2.484168 2.704448 3.280796 2.070881 3.747695 4.988450 4.299821 5.641138 5.708170 3.862413 2.206833 6.548055 5.019449 6.267924 3.433212 1.089476 3.946249 5.823605 5.036374 6.614155 5.979717 5.180881 6.322995 2.887412 3.726214 7.615950 5.155744 7.182883 0.000000 5.001572 2.521193 5.926120 5.149178 1.023927 2.029890 7.234026 7.986775 8.182930 8.378733 9.563738 7.934133 3.764241 10.553517 9.100705 10.355004 3.323933 3.202619 2.098245 8.968428 7.589742 9.084147 9.002090 7.589205 9.977560 6.956864 5.726482 11.594159 9.148349 11.269465 4.089450 0.000000 0.5808352 0.1370205 0.1123298 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9730 NPrTT= 49564 LenC2= 8451 LenP2D= 27405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 9.16D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -809.368828474697 -808.810492530207 0.558335944490 -809.389232558674 -0.578740028467 -809.662747943305 -0.273515384631 -809.666414233334 -0.003666290029 -809.689452287642 -0.023038054308 -809.690813863509 -0.001361575866 -809.690967299610 -0.000153436102 -809.691015694910 -0.000048395300 -809.691029268688 -0.000013573777 -809.691038594558 -0.000009325870 -809.691041610408 -0.000003015850 -809.691042823323 -0.000001212915 -809.691042934159 -0.000000110836 -809.691042945040 -0.000000010880 -809.691042946210 -0.000000001171 -809.691042946292 -0.000000000082 -809.691042946269 0.000000000023 -809.691042946 18 7.977597819551e+02 -4.439832138211e+03 1.552591905082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 402653184 MDV= 122746669 LenX= 122746669 LenY= 122699139 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.31388592e+00 5.68828419e-01 1.88013180e-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 27 28 29 30 31 32 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010769868 0.028898589 0.006213426 0.074773800 0.032775591 0.004732544 0.002186170 -0.011772835 -0.001555202 -0.007724655 -0.007552195 -0.001492401 -0.001687588 0.011500554 0.002745851 -0.006760727 -0.024649197 -0.005575611 -0.012681867 -0.001771812 0.003814532 -0.003071789 0.003016417 0.010715230 0.012920205 0.004598787 0.000425580 0.001351111 0.011156610 -0.006817787 -0.002194858 0.005911021 -0.001000679 0.004315951 -0.005416245 0.003568018 -0.006345814 0.000824239 0.001277408 -0.007569501 0.003758592 -0.007162825 -0.000643302 -0.008826695 0.006075183 -0.009867953 -0.005499730 -0.001221478 0.004597490 -0.016490027 -0.004136823 -0.019540425 0.011871619 0.003578428 -0.048065104 -0.038569715 -0.007128790 0.004930562 -0.003435515 -0.003053016 0.002621080 0.000426625 -0.000803383 -0.000228084 0.004594795 0.001313548 -0.002427947 -0.001303106 -0.002827656 0.005346499 -0.000592315 -0.002311171 0.000384682 0.003494887 -0.002649561 0.003057025 0.000230661 0.001706053 0.004824631 -0.003670927 0.000116402 -0.003138740 0.001085015 -0.003042776 -0.000912499 -0.003424679 0.002469249 -0.003928856 -0.002232874 -0.000336953 0.006493011 0.003041533 0.000432698 -0.001782376 0.008022333 0.001931958 0.074773800 0.012510158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.711619591153 -809.711693922653 -0.000074331500 -809.711693429028 0.000000493625 -809.711694243416 -0.000000814388 -809.711694395965 -0.000000152549 -809.711694414211 -0.000000018246 -809.711694415040 -0.000000000829 -809.711694415141 -0.000000000101 -809.711694415177 -0.000000000036 -809.711694415160 0.000000000017 -809.711694415 10 7.969896819184e+02 -4.415425525189e+03 1.540746140488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086523. IVT= 162485 IEndB= 162485 NGot= 402653184 MDV= 122746669 LenX= 122746669 LenY= 122699139 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= 23653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739943 -14.087981 -14.082335 -14.069581 -14.055334 -10.018661 -9.997519 -9.976304 -9.967453 -9.959024 -9.934256 -9.932533 -9.921759 -9.919793 -9.919344 -9.917951 -9.915270 -9.912869 -0.981995 -0.964606 -0.934756 -0.837105 -0.793062 -0.781421 -0.773634 -0.732206 -0.715475 -0.692807 -0.686533 -0.626356 -0.625323 -0.600546 -0.576910 -0.559966 -0.548855 -0.519568 -0.506980 -0.488574 -0.477689 -0.459945 -0.428860 -0.424556 -0.421122 -0.411848 -0.404613 -0.401190 -0.387236 -0.384055 -0.382449 -0.369028 -0.361618 -0.351077 -0.341659 -0.337852 -0.330367 -0.318579 -0.312952 -0.311796 -0.277201 -0.276914 -0.270818 -0.250735 -0.248499 -0.239201 -0.219306 -0.212519 -0.197946 -0.103214 -0.085424 -0.061204 -0.049709 -0.039356 -0.011856 0.016279 0.041520 0.047284 0.059988 0.064705 0.069031 0.077484 0.083710 0.097148 0.103908 0.107184 0.110804 0.117085 0.124946 0.131590 0.134566 0.139023 0.141571 0.158322 0.162090 0.169041 0.174471 0.181251 0.194842 0.200994 0.208666 0.209844 0.227474 0.239703 0.246749 0.256690 0.260037 0.264175 0.268129 0.272399 0.276099 0.286276 0.290478 0.305039 0.313640 0.321123 0.323943 0.325445 0.343240 0.344781 0.345969 0.350863 0.353663 0.358821 0.374915 0.379602 0.382828 0.389266 0.395310 0.401561 0.403749 0.409258 0.421086 0.422976 0.426911 0.432167 0.438837 0.440805 0.451641 0.463104 0.475792 0.476952 0.486560 0.489901 0.493166 0.508563 0.513727 0.546238 0.555588 0.582593 0.584352 0.596680 0.602485 0.614834 0.622205 0.629739 0.654140 0.657484 0.675623 0.680118 0.700700 0.714281 0.740352 0.782329 0.805831 0.810936 0.819985 0.831459 0.852329 0.872993 0.884080 0.898633 0.936736 0.940202 0.961643 0.973228 0.981709 1.000712 1.010394 1.036653 1.055687 1.061957 1.067693 1.087477 1.098749 1.101414 1.132705 1.152933 1.172915 1.207072 1.243648 1.272480 1.293531 1.326941 1.404679 1.408260 1.450850 1.484014 1.533612 1.729214 8.075888 22.263083 22.307249 22.497221 22.522371 22.544026 22.557850 22.575475 22.601661 22.624974 22.669181 22.678185 22.693409 22.767198 31.384606 31.466107 31.480902 31.538173 41.571418 29.117486 22.044824 22.045310 22.047657 22.045893 15.957045 15.955529 15.955442 15.955020 15.953710 15.954379 15.956857 15.954446 15.955444 15.956177 15.955682 15.954382 15.957673 2.067003 2.024291 2.503510 1.737041 1.381087 1.768356 1.543981 1.399317 1.518872 1.639345 1.620773 1.686872 1.570543 1.609345 1.584054 1.477551 1.530200 1.573923 1.387556 1.576881 1.338003 1.245552 1.233412 1.277917 1.108503 1.447345 1.389663 1.364739 1.255072 1.197403 1.206825 1.301711 2.404880 1.147024 1.011130 1.426836 1.156400 1.392304 1.368228 1.294768 0.945941 0.984283 2.020770 1.290365 1.831789 1.148569 1.792413 2.355852 1.633684 1.763631 1.765857 1.490342 1.383711 1.983055 1.660833 1.022453 0.308457 0.431248 1.612527 2.187964 1.615268 1.014512 1.302616 1.233055 1.470788 1.557602 1.616346 1.735907 1.191178 1.624313 1.320212 1.172210 1.163369 1.709924 1.401387 1.590768 1.428014 1.404885 1.377792 1.553773 1.676930 1.260494 1.527868 1.163107 1.140848 1.343542 1.535572 1.411499 1.702309 1.392698 1.586050 1.372342 1.799002 1.745875 1.516557 1.518586 1.936055 1.520587 1.539700 1.871588 1.806976 1.547940 1.466202 1.701937 1.706271 2.017129 1.957680 1.577619 1.999923 2.331137 2.054796 1.778803 1.626494 2.138484 2.286737 2.298259 2.067729 2.252606 1.211346 1.762672 1.751272 2.007859 1.877187 1.932439 1.915976 3.094396 2.483746 2.497968 2.158010 2.101136 2.280124 2.452369 2.477849 2.673377 2.168852 2.457092 2.064868 2.242896 2.140523 1.966751 2.141814 2.636065 2.369780 2.637255 2.731299 2.632358 2.637994 2.374886 2.604684 2.733858 2.872295 2.924402 2.960892 2.887734 2.887545 2.972688 2.912286 2.953785 2.683607 2.903784 2.726410 2.879031 2.709020 2.699376 2.671709 2.677726 2.640602 2.606366 2.729281 2.828025 2.857594 2.789025 3.556904 2.907466 3.812070 2.963442 3.807925 2.958580 4.007845 5.195709 3.557366 57.409995 57.411299 57.414475 57.400287 57.406059 57.403287 57.397618 57.400717 57.382669 57.389484 57.390898 57.385773 57.380145 80.094259 80.084960 80.050656 80.047041 105.842180 7.969896819184D+02 PT3201.700S 2018-02-10T22:56:45.000+01:00 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 27 28 29 30 31 32 Br O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.056709 -0.223614 0.006570 -0.422388 -0.432811 0.076948 0.004211 -0.525820 0.367974 -0.674096 -0.398701 -0.403925 0.582449 -0.230568 -0.220025 -0.238025 -0.516789 -0.417345 0.295006 0.255650 0.232288 0.237222 0.232455 0.220410 0.231433 0.254713 0.293571 0.232503 0.234239 0.235369 0.298374 0.356013 0.00000 -10.01866 -9.99752 -9.97630 -9.96745 -9.95902 -9.93426 -9.93253 -9.92176 -9.91979 -9.91934 -9.91795 -9.91527 -9.91287 -0.98199 -0.96461 -0.93476 -0.83710 -0.79306 -0.78142 -0.77363 -0.73221 -0.71548 -0.69281 -0.68653 -0.62636 -0.62532 -0.60055 -0.57691 -0.55997 -0.54886 -0.51957 -0.50698 -0.48857 -0.47769 -0.45995 -0.42886 -0.42456 -0.42112 -0.41185 -0.40461 -0.40119 -0.38724 -0.38406 -0.38245 -0.36903 -0.36162 -0.35108 -0.34166 -0.33785 -0.33037 -0.31858 -0.31295 -0.31180 -0.27720 -0.27691 -0.27082 -0.25074 -0.24850 -0.23920 -0.21931 -0.21252 -0.19795 -0.10321 -0.08542 -0.06120 -0.04971 -0.03936 -0.01186 0.01628 0.04152 0.04728 0.05999 0.06471 0.06903 0.07748 0.08371 0.09715 0.10391 0.10718 0.11080 0.11708 0.12495 0.13159 0.13457 0.13902 0.14157 0.15832 0.16209 0.16904 0.17447 0.18125 0.19484 0.20099 0.20867 0.20984 0.22747 0.23970 0.24675 0.25669 0.26004 0.26418 0.26813 0.27240 0.27610 0.28628 0.29048 0.30504 0.31364 0.32112 0.32394 0.32545 0.34324 0.34478 0.34597 0.35086 0.35366 0.35882 0.37492 0.37960 0.38283 0.38927 0.39531 0.40156 0.40375 0.40926 0.42109 0.42298 0.42691 0.43217 0.43884 0.44080 0.45164 0.46310 0.47579 0.47695 0.48656 0.48990 0.49317 0.50856 0.51373 0.54624 0.55559 0.58259 0.58435 0.59668 0.60248 0.61483 0.62221 0.62974 0.65414 0.65748 0.67562 0.68012 0.70070 0.71428 0.74035 0.78233 0.80583 0.81094 0.81998 0.83146 0.85233 0.87299 0.88408 0.89863 0.93674 0.94020 0.96164 0.97323 0.98171 1.00071 1.01039 1.03665 1.05569 1.06196 1.06769 1.08748 1.09875 1.10141 1.13271 1.15293 1.17291 1.20707 1.24365 1.27248 1.29353 1.32694 1.40468 1.40826 1.45085 1.48401 1.53361 1.72921 8.07589 22.26308 22.30725 22.49722 22.52237 22.54403 22.55785 22.57547 22.60166 22.62497 22.66918 22.67818 22.69341 22.76720 31.38461 31.46611 31.48090 31.53817 41.57142 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21496 0.79351 1.37476 0.92845 1.35185 0.51108 0.17528 0.53981 0.02551 0.01071 0.02275 1.13253 0.85915 0.97410 0.86614 1.04870 1.26500 1.05924 0.23080 0.43460 0.38909 1.15985 0.83010 0.89340 0.79310 0.84288 1.13923 0.89739 -0.04220 0.24964 0.28809 1.15911 0.83110 0.82510 0.74837 0.92172 0.99485 1.18678 0.11518 0.17074 0.45552 1.15929 0.83102 0.84125 0.73871 0.94623 0.97562 1.14265 0.15050 0.19958 0.44139 1.16000 0.83006 0.91201 0.77292 0.85052 1.14412 0.84513 -0.09132 0.24424 0.26866 1.17439 0.81398 0.76442 0.39205 0.88363 0.89485 0.77724 -0.05143 0.04342 0.20986 1.17422 0.81422 0.71917 0.67281 0.94003 0.85930 0.88587 0.24962 0.10120 0.11996 1.17437 0.81386 0.75406 0.47477 0.89904 0.91815 0.78082 -0.15792 -0.20084 0.21907 1.17425 0.81439 0.72430 0.69430 0.93022 0.90857 0.86315 0.23059 0.19830 0.12708 1.17438 0.81400 0.75083 0.56673 0.91350 0.93781 0.76216 0.02343 0.17562 0.25393 1.17439 0.81400 0.75399 0.55341 0.94937 0.91267 0.74677 0.14233 0.08338 0.22585 1.17437 0.81408 0.77175 0.24277 0.87670 0.90846 0.79956 -0.12599 -0.19200 0.16708 1.17441 0.81411 0.75448 0.52773 0.93126 0.91978 0.75528 0.12602 0.00302 0.24408 1.17442 0.81412 0.75490 0.52923 0.91169 0.94200 0.75114 -0.04594 0.15381 0.24363 1.17443 0.81416 0.75723 0.52943 0.93261 0.91761 0.74799 0.10124 0.01927 0.23924 1.17439 0.81403 0.72795 0.76400 0.91755 0.75567 0.89270 0.10466 0.01742 0.31356 1.17430 0.81418 0.76272 0.52361 0.93237 0.87432 0.81467 0.09556 0.17944 0.22805 1.17448 0.81410 0.78988 0.17026 0.90044 0.82690 0.78115 0.06841 0.03320 0.15948 0.51309 0.24119 0.51375 0.26681 0.50986 0.25926 0.50993 0.25143 0.51039 0.26327 0.51831 0.25645 0.51336 0.22624 0.48524 0.22192 0.51589 0.25565 0.51560 0.25382 0.51538 0.25154 0.50710 0.19605 0.48594 0.15551 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 27 28 29 30 31 32 Br O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.051340 -0.259359 -0.051491 -0.408466 -0.426231 0.063663 0.097588 -0.536398 0.324621 -0.665143 -0.372375 -0.356160 0.563200 -0.250165 -0.228999 -0.233197 -0.481923 -0.399210 0.281695 0.245716 0.219438 0.230878 0.238639 0.226338 0.225241 0.260398 0.292840 0.228462 0.230576 0.233083 0.296855 0.358547 0.00000 -2.52658654e+00 4.43684440e-01 -1.69426047e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4219 1.1277 -0.0431 6.5204 -139.5226 -108.5863 -124.7672 -10.1880 -0.4817 -0.0815 -15.2305 15.7057 -0.4752 -10.1880 -0.4817 -0.0815 -353.1758 -64.1865 -13.4890 -42.8838 -96.6222 -19.2867 -10.8585 -24.5578 -0.2982 2.2940 -9151.4907 -1971.5659 -227.1804 -552.7581 -64.2261 -156.6345 8.1552 -53.2158 5.8407 -1555.7974 -1536.8852 -396.8438 4.3764 -15.7668 -88.7353 0 -809.7116944 5.636E-9 7.027E-5 -11.323524,11.6768243,-0.3533003,-7.5745367,-0.3581367,-0.0606058 C01 [X(C13H13Br1N4O1)] -2.5265865 0.4436844 -0.0169426 @ -0.000011503 -0.000023913 0.000000882 0.000158478 0.000073958 -0.000085676 -0.000009557 -0.000104514 -0.000012340 0.000109085 0.000107522 -0.000013655 0.000163393 0.000032623 -0.000048561 -0.000097281 -0.000037822 -0.000028391 -0.000088685 0.000099029 0.000091365 0.000042961 -0.000059639 -0.000109791 0.000099865 0.000006585 -0.000001904 0.000010574 0.000006197 -0.000002054 -0.000019003 -0.000002159 -0.000009542 -0.000041355 -0.000068416 -0.000015090 -0.000162146 -0.000002562 -0.000006060 0.000025128 0.000041268 -0.000015089 -0.000000081 0.000027809 0.000019753 0.000004711 -0.000035259 0.000006697 0.000264234 0.000042002 -0.000073124 -0.000011388 -0.000017593 0.000011986 -0.000344869 -0.000068442 0.000223868 -0.000004787 0.000051447 0.000005387 -0.000015420 -0.000031845 0.000027723 -0.000005930 -0.000008667 0.000022169 0.000018794 0.000000387 0.000024747 -0.000042126 0.000031100 0.000000513 -0.000004112 0.000000780 -0.000006405 -0.000009014 0.000000421 0.000003624 -0.000036513 -0.000034147 0.000012817 0.000002319 -0.000012801 0.000016362 0.000006687 0.000007345 -0.000021682 -0.000002717 0.000014680 -0.000008180 0.000024366 -0.000031960 -0.000005260 -0.000024109 -0.000003414 -0.000005092 308.0692999999998 AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000250041 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13BrN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.0692999999998 0 1 AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30313.inp" -scrdir="/scratch/" chk=000250041-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 000250041 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 79 16 14 14 14 14 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 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 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| 0.000339 0.000083 0.039982 0.014239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.823542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.9780062095 217 503 217 67 67 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 32 32 32 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 0 0 0 0 0 0 308.0692999999998 AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208179 0.000000 4.548758 6.091172 0.000000 3.172548 4.884276 1.383992 0.000000 4.199910 2.338180 4.936929 4.125833 0.000000 4.786664 3.633600 4.151778 3.697499 1.367685 0.000000 5.225441 7.215792 1.328622 2.334003 6.234379 5.480339 0.000000 4.935807 7.487411 2.516684 2.837705 6.963300 6.453649 1.525469 0.000000 6.691925 8.481715 2.391053 3.676081 7.230162 6.274837 1.488002 2.614257 0.000000 5.051549 7.712196 3.344200 3.444779 7.372200 6.964640 2.565090 1.555762 3.494635 0.000000 7.678029 9.732934 3.694448 4.861225 8.598232 7.675146 2.537334 3.006781 1.423507 3.637655 0.000000 7.350090 8.651303 2.808012 4.188302 7.066535 5.928922 2.531439 3.915766 1.426228 4.796127 2.444784 0.000000 2.923802 3.698078 2.402566 1.386441 2.740484 2.453918 3.603722 4.223072 4.792396 4.720985 6.080512 4.996240 0.000000 9.037223 10.938713 4.850781 6.116795 9.628205 8.591910 3.833541 4.416217 2.466195 4.975839 1.412086 2.821201 7.248887 0.000000 8.755881 9.985121 4.211411 5.593010 8.286623 7.073783 3.825571 5.074328 2.464543 5.872380 2.820822 1.406930 6.363407 2.442509 0.000000 9.523029 11.060333 5.065754 6.430480 9.498979 8.338053 4.343627 5.285361 2.855647 5.955778 2.450288 2.450160 7.377943 1.412384 1.416949 0.000000 1.945011 2.451246 3.697438 2.437798 2.394473 2.841720 4.771634 5.073273 6.075233 5.405264 7.295693 6.378193 1.401693 8.529122 7.755206 8.738101 0.000000 4.267229 4.114257 2.818048 2.463550 2.296768 1.334170 4.146624 5.145434 4.987705 5.713278 6.378812 4.772452 1.453887 7.352293 6.009589 7.203530 2.445029 0.000000 2.909208 1.264430 4.905137 3.779044 1.435907 2.525635 6.084863 6.506215 7.293629 6.817350 8.579150 7.406249 2.502883 9.747857 8.730121 9.823209 1.456498 2.856862 0.000000 5.871642 8.485308 3.355797 3.841567 7.947947 7.390751 2.159806 1.102492 2.717365 2.187092 2.655332 4.084875 5.218870 3.979684 5.042345 5.008781 6.081852 6.072937 7.511096 0.000000 4.152350 6.851365 2.738608 2.586216 6.573679 6.236575 2.177005 1.109512 3.461417 2.191785 4.002464 4.619859 3.884066 5.392701 5.860481 6.191545 4.517672 4.994351 5.961063 1.753495 0.000000 5.237989 8.147818 4.311133 4.222933 8.083866 7.808044 3.517435 2.201318 4.436382 1.104511 4.390504 5.793880 5.464631 5.693372 6.830158 6.796456 5.951157 6.589799 7.372243 2.523251 2.512228 0.000000 6.044111 8.539892 3.750797 4.153524 8.009116 7.471008 2.838591 2.204986 3.316334 1.104072 3.167153 4.596143 5.405693 4.358894 5.482819 5.393325 6.221481 6.210004 7.589850 2.548401 3.112834 1.788717 0.000000 4.366352 6.882636 3.185469 2.998386 6.607600 6.291902 2.842848 2.217834 3.946293 1.105170 4.367490 5.068372 4.094671 5.687186 6.238125 6.508871 4.667693 5.122192 6.022123 3.117077 2.582743 1.787321 1.780162 0.000000 7.533281 9.878002 4.066131 5.019653 8.981410 8.184201 2.770628 2.642520 2.192557 3.062723 1.094959 3.446509 6.340025 2.162265 3.915515 3.431741 7.429552 6.858913 8.792098 2.077393 3.659807 3.613140 2.567481 3.975102 0.000000 6.888125 7.850984 2.459495 3.747201 6.129722 4.940009 2.724052 4.232103 2.172184 5.148832 3.431423 1.093605 4.298394 3.914761 2.177713 3.444617 5.694986 3.858440 6.592862 4.605214 4.745268 6.179172 5.114198 5.224647 4.347822 0.000000 2.634957 5.000820 2.123415 1.029814 4.712592 4.517522 2.593208 2.489786 4.068892 2.963569 5.053184 4.845623 2.070655 6.404020 6.237156 6.914552 2.612813 3.380023 4.064679 3.507304 1.971708 3.533081 3.869531 2.534664 4.989035 4.567894 0.000000 9.829445 11.885806 5.819348 7.026904 10.656094 9.648520 4.709002 5.036694 3.453984 5.446763 2.173356 3.916769 8.215934 1.095586 3.438002 2.178139 9.456574 8.394066 10.716671 4.445451 6.027338 6.015191 4.733307 6.256741 2.478497 5.010313 7.214858 0.000000 9.368809 10.288377 4.856539 6.205274 8.417583 7.129865 4.699773 6.041900 3.453462 6.857258 3.916475 2.169626 6.790079 3.436621 1.095671 2.181150 8.189245 6.211824 9.025323 6.068616 6.761236 7.846236 6.491440 7.134625 5.011180 2.506629 6.952962 4.345833 0.000000 10.612588 12.082642 6.135254 7.507227 10.446009 9.242141 5.439094 6.352805 3.951115 6.980852 3.443794 3.442759 8.416274 2.181025 2.185076 1.095472 9.788510 8.159779 10.836683 6.017018 7.264241 7.791021 6.353768 7.548870 4.333798 4.351145 8.008094 2.513771 2.516474 0.000000 5.129835 5.202506 2.484169 2.704447 3.280796 2.070881 3.747695 4.988450 4.299821 5.641139 5.708170 3.862412 2.206834 6.548055 5.019449 6.267925 3.433212 1.089476 3.946249 5.823606 5.036374 6.614155 5.979717 5.180881 6.322995 2.887412 3.726214 7.615950 5.155744 7.182883 0.000000 5.001572 2.521194 5.926120 5.149178 1.023927 2.029890 7.234026 7.986776 8.182930 8.378733 9.563737 7.934133 3.764241 10.553517 9.100705 10.355004 3.323934 3.202620 2.098245 8.968428 7.589742 9.084147 9.002090 7.589205 9.977560 6.956864 5.726482 11.594159 9.148349 11.269465 4.089450 0.000000 C13H13BrN4O 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 0 0 0 0 0 0 308.0692999999998 AuxInfo=1/0/N:10,8,16,14,15,11,12,18,9,7,13,17,19,1,6,3,4,5,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32BrO1N2NNN2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3;s7;s7;s8;s9;s9;s4;s11;s12;s14s15;s1s13;s6s13;s2s5s17;s8;s8;s10;s10;s10;s11;s12;s4;s14;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5808352 0.1370205 0.1123298 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= 9730 NPrTT= 49564 LenC2= 8451 LenP2D= 27405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 9.16D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -809.388900055498 -808.707123538087 0.681776517411 -809.385045155480 -0.677921617393 -809.674613216661 -0.289568061182 -809.685082101502 -0.010468884841 -809.710039418187 -0.024957316685 -809.711341855820 -0.001302437634 -809.711543898322 -0.000202042502 -809.711621150106 -0.000077251783 -809.711658467940 -0.000037317835 -809.711686311865 -0.000027843925 -809.711694166179 -0.000007854314 -809.711696059098 -0.000001892919 -809.711696266895 -0.000000207797 -809.711696289120 -0.000000022225 -809.711696291465 -0.000000002345 -809.711696291608 -0.000000000143 -809.711696291643 -0.000000000035 -809.711696291623 0.000000000020 -809.711696292 19 7.969896157023e+02 -4.415425041490e+03 1.540745723286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086879. IVT= 162841 IEndB= 162841 NGot= 402653184 MDV= 122746313 LenX= 122746313 LenY= 122698783 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284933739. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 1.32D+03 2.82D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 3.38D+02 5.42D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.78D+00 1.62D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 1.90D-03 5.25D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 5.59D-07 6.12D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 3.63D-11 9.75D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 7.01D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.237 3.801 211.925 -0.016 2.727 82.814 747.146 11.470 433.187 -0.751 12.516 126.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209.100S 2018-02-10T23:06:05.000+01:00 -18.73995 -14.08799 -14.08234 -14.06959 -14.05534 -10.01867 -9.99752 -9.97631 -9.96746 -9.95903 -9.93426 -9.93253 -9.92176 -9.91979 -9.91934 -9.91795 -9.91527 -9.91286 -0.98200 -0.96461 -0.93476 -0.83711 -0.79306 -0.78143 -0.77364 -0.73221 -0.71548 -0.69281 -0.68653 -0.62636 -0.62533 -0.60055 -0.57691 -0.55997 -0.54886 -0.51957 -0.50698 -0.48858 -0.47769 -0.45995 -0.42886 -0.42456 -0.42112 -0.41185 -0.40461 -0.40120 -0.38724 -0.38406 -0.38245 -0.36903 -0.36162 -0.35108 -0.34166 -0.33786 -0.33037 -0.31858 -0.31295 -0.31180 -0.27721 -0.27692 -0.27082 -0.25074 -0.24850 -0.23920 -0.21931 -0.21253 -0.19795 -0.10322 -0.08543 -0.06123 -0.04971 -0.03936 -0.01186 0.01629 0.04145 0.04725 0.05999 0.06470 0.06903 0.07748 0.08370 0.09714 0.10391 0.10719 0.11080 0.11708 0.12495 0.13159 0.13457 0.13902 0.14157 0.15832 0.16209 0.16904 0.17447 0.18125 0.19484 0.20098 0.20866 0.20983 0.22747 0.23969 0.24674 0.25669 0.26004 0.26418 0.26813 0.27239 0.27609 0.28626 0.29048 0.30504 0.31363 0.32111 0.32395 0.32545 0.34323 0.34477 0.34599 0.35084 0.35370 0.35883 0.37490 0.37960 0.38281 0.38929 0.39531 0.40157 0.40375 0.40928 0.42109 0.42296 0.42691 0.43217 0.43885 0.44081 0.45163 0.46314 0.47579 0.47698 0.48661 0.48989 0.49321 0.50857 0.51374 0.54625 0.55559 0.58258 0.58435 0.59667 0.60246 0.61482 0.62219 0.62974 0.65411 0.65749 0.67562 0.68010 0.70068 0.71427 0.74035 0.78233 0.80583 0.81094 0.81998 0.83146 0.85232 0.87299 0.88407 0.89863 0.93673 0.94020 0.96163 0.97323 0.98169 1.00071 1.01039 1.03665 1.05569 1.06197 1.06769 1.08749 1.09871 1.10141 1.13270 1.15293 1.17291 1.20706 1.24365 1.27247 1.29355 1.32695 1.40468 1.40826 1.45083 1.48401 1.53360 1.72921 8.07580 22.26308 22.30725 22.49722 22.52237 22.54403 22.55785 22.57547 22.60166 22.62498 22.66918 22.67818 22.69340 22.76720 31.38460 31.46610 31.48090 31.53817 41.57141 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 27 28 29 30 31 32 Br O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.051259 -0.259337 -0.051458 -0.408426 -0.426244 0.063656 0.097334 -0.536214 0.324857 -0.665164 -0.372469 -0.356153 0.563162 -0.250157 -0.229028 -0.233182 -0.481774 -0.399238 0.281650 0.245687 0.219396 0.230871 0.238635 0.226334 0.225218 0.260410 0.292830 0.228449 0.230586 0.233077 0.296874 0.358557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N N N N C C C C C C C C C C C C C 0.051259 -0.259337 -0.051458 -0.115596 -0.067687 0.063656 0.097334 -0.071131 0.324857 0.030677 -0.147250 -0.095743 0.563162 -0.021709 0.001558 -0.000105 -0.481774 -0.102364 0.281650 0.00000 -2.45253743e+00 -7.51452329e-01 -2.66040185e-02 3.81237348e+02 3.80097845e+00 2.11925235e+02 -1.62577571e-02 2.72690288e+00 8.28142757e+01 -9.4169 -5.0974 -3.5904 0.0003 0.0005 0.0006 16.6166 32.6621 46.3132 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9551 32.6337 46.3047 49.5412 70.6551 91.1574 110.0586 134.0492 182.0111 192.8815 198.8117 235.5166 249.7720 264.9657 271.7456 323.8520 346.2671 396.8939 403.7406 453.7934 492.6516 508.8221 529.5968 543.9662 584.4695 608.8343 615.8532 641.4028 658.3322 667.6267 695.5631 718.3982 739.0787 740.6953 771.2366 778.4724 826.2365 848.1309 868.9538 921.4438 926.6139 976.2741 980.9784 988.0696 1002.2106 1008.3192 1022.2088 1034.2132 1059.1908 1082.6775 1098.3704 1099.9159 1116.5638 1174.1047 1192.1827 1220.8556 1235.4651 1282.0950 1300.5046 1313.4268 1331.4394 1378.3683 1382.7730 1393.8089 1422.1352 1425.4998 1436.2378 1473.7839 1484.2882 1485.8271 1506.0211 1525.1498 1547.7361 1585.7898 1593.3988 1611.8559 1636.5026 2974.4323 2987.7520 3057.6633 3086.0939 3090.4957 3127.7005 3136.4069 3149.4990 3162.0976 3173.5034 3213.4582 3399.7216 3533.0481 4.9389 4.3404 6.3190 5.2433 3.1130 7.2517 8.6339 5.4617 7.5065 1.7041 1.6936 5.2682 7.8676 5.0783 6.8896 4.7391 3.5515 4.3042 3.0717 4.9891 3.6387 7.6991 5.7595 7.6180 3.1389 1.9022 6.3860 3.0310 4.5065 4.1946 1.7087 4.8077 1.4502 3.8150 1.9828 1.9583 2.2150 1.2590 1.3166 2.8203 1.4382 4.2884 1.4137 5.4119 1.3371 5.4953 2.9832 2.4181 1.9161 1.8587 2.0742 3.0879 3.0494 1.0547 1.1241 3.9575 1.4496 1.7248 1.3967 1.4751 2.0716 2.4137 4.2109 1.2081 5.0975 1.6799 2.2009 1.0436 1.5813 1.3671 2.0738 1.5753 5.7583 6.1526 4.5244 5.9994 6.6610 1.0698 1.0354 1.0919 1.0992 1.1008 1.0847 1.0882 1.0931 1.0966 1.0987 1.0922 1.0746 1.0790 0.0007 0.0027 0.0080 0.0076 0.0092 0.0355 0.0616 0.0578 0.1465 0.0374 0.0394 0.1722 0.2892 0.2101 0.2998 0.2928 0.2509 0.3995 0.2950 0.6053 0.5203 1.1744 0.9518 1.3281 0.6318 0.4154 1.4270 0.7347 1.1507 1.1016 0.4871 1.4619 0.4667 1.2332 0.6949 0.6992 0.8909 0.5336 0.5857 1.4108 0.7276 2.4082 0.8016 3.1130 0.7913 3.2918 1.8366 1.5239 1.2665 1.2837 1.4743 2.2011 2.2399 0.8567 0.9413 3.4754 1.3037 1.6704 1.3918 1.4993 2.1637 2.7018 4.7438 1.3828 6.0742 2.0112 2.6749 1.3355 2.0525 1.7782 2.7712 2.1590 8.1271 9.1160 6.7681 9.1836 10.5105 5.5766 5.4459 6.0148 6.1680 6.1945 6.2521 6.3069 6.3887 6.4605 6.5195 6.6451 7.3177 7.9354 0.1309 0.6125 0.3798 0.0129 0.0581 3.0718 1.5580 0.0826 4.7150 1.1678 1.2571 1.6935 0.1408 1.0228 0.1326 9.9006 4.7879 10.4093 3.1693 4.6627 3.2555 1.2865 5.3835 5.0396 26.5968 30.2334 0.5517 36.6670 9.1738 6.1724 48.2233 0.1631 120.1064 28.6202 19.7589 51.7925 7.7923 0.0920 26.4223 16.7326 4.0492 59.0434 0.6589 0.5231 0.2247 24.5626 11.6697 0.1467 32.2622 13.2495 36.5540 8.0304 90.9357 0.0608 1.0528 3.5977 8.2191 50.9839 8.3760 6.1547 10.9249 46.4127 6.5535 14.6968 249.8845 3.5829 8.6885 10.5793 1.1775 6.9499 21.9519 30.2595 27.1440 24.5862 381.6737 11.5999 894.1442 23.5733 23.4685 5.8231 41.3451 26.5171 3.3670 3.2474 30.7253 30.2120 15.1253 1.4149 9.4497 93.8720 35 8 7 7 7 7 6 6 6 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 -0.01 0.10 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.12 0.01 0.02 -0.16 0.01 0.01 -0.05 0.01 0.02 -0.14 0.00 0.00 0.00 -0.08 -0.07 -0.17 0.00 -0.01 -0.14 0.00 0.02 0.20 0.01 0.01 -0.05 0.00 -0.02 -0.08 0.00 0.01 0.26 0.00 -0.01 0.12 0.00 0.01 -0.01 0.01 0.02 -0.12 0.01 0.01 -0.04 0.04 0.06 -0.21 0.04 0.05 -0.10 -0.08 -0.06 -0.23 -0.11 -0.10 -0.21 -0.10 -0.11 -0.10 0.00 -0.03 -0.30 0.00 0.03 0.32 0.01 0.01 0.00 0.00 -0.04 -0.20 0.00 0.02 0.42 0.00 -0.02 0.17 0.01 0.02 -0.15 0.01 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.03 0.14 -0.01 0.02 -0.09 -0.01 0.02 -0.13 0.00 -0.01 0.03 0.01 0.00 -0.04 -0.01 0.02 -0.08 0.00 0.03 -0.13 -0.01 0.01 -0.02 0.18 0.00 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