Gaussian 09 GINC-KIMIK2023 CBGUSER 000258481 EM64L-G09RevD.01 16-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 330.11299999999983 0 1 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7249.inp" -scrdir="/scratch/" chk=000258481.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258481 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 15 3 4 5 7 10 19 8 9 11 20 12 21 13 14 15 22 15 23 16 24 17 25 18 19 18 26 27 1.908 1.7241 1.4316 1.4367 1.7151 1.3716 1.1559 1.4004 1.4005 1.3976 1.0975 1.3976 1.0977 1.4049 1.4021 1.398 1.0924 1.3979 1.0925 1.3999 1.0891 1.3964 1.0954 1.405 1.4369 1.3984 1.0918 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 2 2 2 8 7 7 11 7 7 12 3 3 13 8 8 15 9 9 15 10 10 16 10 10 17 1 1 11 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 7 7 7 8 8 8 9 9 9 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 4 5 7 5 7 7 10 8 9 9 11 20 20 12 21 21 13 14 14 15 22 22 15 23 23 16 24 24 17 25 25 11 12 12 18 19 19 18 26 26 17 27 27 105.5709 105.8761 97.1111 121.2536 111.8979 111.7981 121.9184 119.8429 119.818 120.3388 120.0551 120.3613 119.5826 120.0554 120.3609 119.5827 114.6898 123.0875 122.1504 118.9685 120.0985 120.933 118.9672 120.0927 120.9401 117.9622 120.0323 122.0051 118.4474 121.2967 120.2492 119.19 119.1951 121.6148 121.0194 119.3381 119.6424 120.9144 119.4089 119.6764 119.503 120.1787 120.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 6 6 19 19 16 16 23 23 -1 -2 180.0425 estimate D2E/DX2|estimate D2E/DX2 179.9479 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 4 5 7 3 3 4 4 5 5 2 2 2 2 9 9 2 2 8 8 7 7 20 20 7 7 21 21 3 3 14 14 3 3 13 13 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 13 13 19 19 14 14 26 26 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 7 7 7 7 7 7 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 8 9 8 9 8 9 13 14 11 20 11 20 12 21 12 21 15 22 15 22 15 23 15 23 16 24 16 24 17 25 17 25 1 12 1 12 1 11 1 11 18 19 18 19 18 26 18 26 17 27 17 27 16 27 16 27 70.527 -59.2056 -174.3269 89.8904 -89.9149 -160.1297 20.0651 -20.4013 159.7934 -147.3938 35.6408 -179.8686 0.5086 -0.0644 -179.6871 179.8615 -0.5091 0.0572 179.6866 0.1085 -179.9703 179.7342 -0.3446 -0.0943 179.9751 -179.7266 0.3428 -177.1538 2.6187 -0.1568 179.6157 177.3029 -1.7601 0.5597 -178.5033 179.9263 -0.1495 0.0058 179.93 -179.9334 0.1424 -0.0035 -179.9277 -0.3565 179.7836 179.8757 0.0159 -0.4573 179.7666 178.6158 -1.1603 0.4544 -179.6062 -179.6862 0.2532 -0.0358 -179.9752 179.7397 -0.1997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 8911 NPrTT= 45257 LenC2= 7772 LenP2D= 24874. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00510 0.01391 0.01860 0.02041 0.02048 0.02066 0.02075 0.02082 0.02089 0.02096 0.02100 0.02107 0.02113 0.02117 0.02118 0.02119 0.02120 0.02128 0.02186 0.02636 0.06039 0.06309 0.07599 0.10392 0.11671 0.15133 0.15665 0.15989 0.15990 0.16000 0.16001 0.16003 0.16011 0.16048 0.17148 0.18475 0.18940 0.22003 0.22030 0.23331 0.23546 0.23662 0.24172 0.24883 0.24996 0.25103 0.25558 0.26353 0.28649 0.33939 0.33953 0.34227 0.34532 0.34542 0.34620 0.34869 0.34914 0.35373 0.40386 0.41472 0.41766 0.41834 0.41961 0.44734 0.45182 0.45626 0.45698 0.45863 0.45975 0.46247 0.49559 0.52142 1.02931 1.28881 RFO step: Lambda=-2.26925009D-08. 1 2 0.00080050 0.00000022 0.00000010 0.00000002 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 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 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 3.69135 3.79817 3.06707 3.06672 3.53139 2.62651 2.25947 2.65367 2.65369 2.66923 2.06765 2.66878 2.06777 2.68131 2.68837 2.67025 2.06555 2.67053 2.06554 2.67839 2.06656 2.66404 2.06784 2.69260 2.72321 2.66889 2.06824 2.06795 1.88645 1.89796 1.67169 2.11311 1.92228 1.92014 2.00130 2.06090 2.05810 2.16418 2.05654 2.11121 2.11530 2.05687 2.11166 2.11450 2.08364 2.09227 2.10666 2.07981 2.09747 2.10590 2.07961 2.09784 2.10573 2.08245 2.08626 2.11446 2.08492 2.07531 2.12293 2.07700 2.07684 2.12933 2.09520 2.09596 2.09202 2.10253 2.09264 2.08801 2.09429 2.08462 2.10427 3.14472 3.13826 1.04921 -1.27506 3.02836 1.57926 -1.56748 -2.75469 0.38175 -0.38203 2.75441 -1.59163 1.58721 3.13065 0.00661 -0.00545 -3.12950 -3.13051 -0.00725 0.00561 3.12887 0.00601 -3.13704 3.13001 -0.01304 -0.00631 3.13756 -3.12954 0.01433 -3.07522 0.05844 0.02880 -3.12071 3.07781 -0.05679 -0.02603 3.12256 3.13995 -0.00728 -0.00017 3.13578 -3.13980 0.00743 -0.00049 -3.13645 -0.01584 3.12518 3.13381 -0.00836 0.01018 -3.13433 -3.13860 0.00007 0.00034 -3.13795 -3.14068 0.00421 0.00252 3.14077 -3.13616 0.00209 0.00001 -0.00002 -0.00004 -0.00002 0.00008 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00013 -0.00013 0.00030 0.00012 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00008 -0.00008 -0.00002 0.00003 0.00007 -0.00022 -0.00001 -0.00007 0.00008 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00008 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00022 0.00025 0.00019 0.00017 0.00022 0.00005 0.00011 0.00010 0.00016 0.00096 0.00095 0.00006 0.00006 0.00000 0.00000 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00005 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00029 0.00000 0.00003 0.00017 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00010 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00046 0.00044 0.00046 -0.00001 -0.00001 0.00009 0.00009 0.00004 0.00004 -0.00073 -0.00063 -0.00002 0.00005 -0.00003 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00006 0.00000 0.00005 -0.00002 0.00002 -0.00001 -0.00007 -0.00010 -0.00007 -0.00006 0.00003 0.00003 -0.00009 -0.00001 -0.00009 -0.00001 0.00003 -0.00005 0.00009 0.00002 0.00005 -0.00005 0.00007 -0.00003 0.00005 -0.00001 0.00004 -0.00001 0.00003 -0.00005 0.00013 0.00005 -0.00007 0.00000 -0.00002 0.00005 0.00005 -0.00023 -0.00013 -0.00010 0.00048 0.00011 0.00000 -0.00004 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00010 -0.00005 0.00001 0.00007 -0.00014 -0.00003 -0.00007 0.00010 -0.00007 0.00008 -0.00001 -0.00006 0.00006 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00068 0.00070 0.00065 0.00015 0.00022 0.00013 0.00020 0.00014 0.00020 0.00024 0.00032 0.00004 0.00010 -0.00003 0.00004 -0.00010 -0.00009 -0.00003 -0.00002 0.00006 0.00005 -0.00001 -0.00002 0.00006 0.00000 0.00005 -0.00001 -0.00005 0.00000 -0.00013 -0.00009 -0.00003 -0.00001 0.00005 0.00007 -0.00011 -0.00003 -0.00010 -0.00002 0.00005 -0.00003 0.00011 0.00003 0.00008 0.00000 0.00004 -0.00004 0.00007 -0.00002 0.00006 -0.00004 0.00004 -0.00004 0.00012 0.00003 -0.00012 -0.00003 -0.00002 0.00007 3.69140 3.79794 3.06693 3.06662 3.53187 2.62663 2.25946 2.65363 2.65366 2.66927 2.06764 2.66881 2.06777 2.68130 2.68834 2.67025 2.06556 2.67054 2.06554 2.67839 2.06656 2.66406 2.06783 2.69260 2.72323 2.66890 2.06824 2.06795 1.88647 1.89800 1.67159 2.11306 1.92229 1.92022 2.00115 2.06086 2.05803 2.16428 2.05648 2.11129 2.11529 2.05681 2.11173 2.11450 2.08366 2.09222 2.10669 2.07982 2.09746 2.10590 2.07962 2.09782 2.10574 2.08245 2.08623 2.11448 2.08489 2.07535 2.12293 2.07701 2.07684 2.12933 2.09519 2.09598 2.09202 2.10254 2.09264 2.08800 2.09428 2.08465 2.10425 3.14475 3.13826 1.04989 -1.27436 3.02901 1.57941 -1.56726 -2.75456 0.38195 -0.38189 2.75461 -1.59139 1.58753 3.13069 0.00671 -0.00548 -3.12946 -3.13061 -0.00734 0.00557 3.12884 0.00607 -3.13700 3.13001 -0.01306 -0.00625 3.13756 -3.12949 0.01432 -3.07527 0.05844 0.02868 -3.12080 3.07778 -0.05680 -0.02598 3.12263 3.13984 -0.00731 -0.00027 3.13576 -3.13975 0.00740 -0.00038 -3.13642 -0.01576 3.12518 3.13385 -0.00840 0.01025 -3.13436 -3.13855 0.00003 0.00038 -3.13799 -3.14056 0.00425 0.00239 3.14074 -3.13619 0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.002799 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.865551e-08 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 1 2 2 2 2 3 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 15 3 4 5 7 10 19 8 9 11 20 12 21 13 14 15 22 15 23 16 24 17 25 18 19 18 26 27 1.9534 2.0099 1.623 1.6228 1.8687 1.3899 1.1957 1.4043 1.4043 1.4125 1.0942 1.4123 1.0942 1.4189 1.4226 1.413 1.093 1.4132 1.093 1.4173 1.0936 1.4098 1.0943 1.4249 1.4411 1.4123 1.0945 1.0943 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 2 2 2 8 7 7 11 7 7 12 3 3 13 8 8 15 9 9 15 10 10 16 10 10 17 1 1 11 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 7 7 7 8 8 8 9 9 9 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 4 5 7 5 7 7 10 8 9 9 11 20 20 12 21 21 13 14 14 15 22 22 15 23 23 16 24 24 17 25 25 11 12 12 18 19 19 18 26 26 17 27 27 108.0854 108.745 95.781 121.0721 110.1387 110.0162 114.6658 118.0807 117.9204 123.9982 117.8312 120.9635 121.1975 117.85 120.9895 121.152 119.3837 119.8784 120.703 119.1644 120.1763 120.6593 119.1529 120.1974 120.6496 119.3153 119.5337 121.1494 119.4568 118.9067 121.6352 119.0035 118.9944 122.0014 120.0461 120.0898 119.8642 120.4661 119.8995 119.6341 119.9938 119.4402 120.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 19 16 23 -1 180.179 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 5 7 3 3 4 4 5 5 2 2 2 2 9 9 2 2 8 8 7 7 20 20 7 7 21 21 3 3 14 14 3 3 13 13 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 13 13 19 19 14 14 26 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 7 7 7 7 7 7 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 10 8 9 8 9 8 9 13 14 11 20 11 20 12 21 12 21 15 22 15 22 15 23 15 23 16 24 16 24 17 25 17 25 1 12 1 12 1 11 1 11 18 19 18 19 18 26 18 26 17 27 17 27 16 27 16 60.1154 -73.0554 173.5124 90.485 -89.81 -157.8323 21.8727 -21.8886 157.8164 -91.1937 90.9406 179.3732 0.3787 -0.3124 -179.3069 -179.3649 -0.4153 0.3212 179.2708 0.3445 -179.7393 179.3365 -0.7472 -0.3617 179.7688 -179.3095 0.8211 -176.1973 3.3486 1.6504 -178.8038 176.3457 -3.2537 -1.4914 178.9092 179.9059 -0.4171 -0.01 179.667 -179.897 0.4259 -0.0282 -179.7052 -0.9077 179.0595 179.554 -0.4788 0.5832 -179.584 -179.8287 0.0041 0.0195 -179.7913 -179.9478 0.2414 0.1442 179.9529 -179.689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.11299999999983 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399135 0.000000 6.826831 1.724062 0.000000 7.059895 1.431643 2.519344 0.000000 7.060887 1.436710 2.528185 2.499610 0.000000 11.630260 7.359309 5.812865 7.377706 7.941508 0.000000 4.684062 1.715078 2.577978 2.612008 2.614504 8.240841 0.000000 4.168378 2.700592 3.359642 3.866981 2.982171 8.986674 1.400445 0.000000 4.168413 2.700269 3.359613 2.980618 3.869215 8.514234 1.400460 2.429786 0.000000 8.175168 2.711850 1.371587 3.196207 3.113868 4.831398 3.908826 4.622260 4.682271 0.000000 2.862933 4.000122 4.536741 5.016893 4.368294 9.912580 2.423854 1.397603 2.807801 5.841229 0.000000 2.862949 3.999951 4.536707 4.367258 5.018712 9.484331 2.423911 2.807839 1.397649 5.889030 2.440747 0.000000 8.747010 3.892874 2.337669 4.151159 4.493377 3.498764 4.857109 5.617843 5.362801 1.404876 6.688247 6.474486 0.000000 9.088677 3.165597 2.438616 3.645459 2.964041 5.400630 4.631790 5.199568 5.608654 1.402099 6.530183 6.861838 2.456820 0.000000 1.907974 4.491162 5.003317 5.198235 5.199579 10.125996 2.776088 2.408353 2.408318 6.366976 1.397966 1.397897 7.047000 7.238785 0.000000 10.127435 5.062584 3.619265 5.227009 5.449053 2.592831 6.184443 6.900696 6.738132 2.403718 8.012099 7.871843 1.399935 2.807845 8.430438 0.000000 10.418983 4.533421 3.684695 4.836760 4.294724 4.841557 6.010190 6.569591 6.930127 2.404395 7.882542 8.186791 2.815159 1.396403 8.588131 2.421716 0.000000 10.897141 5.331833 4.151470 5.521259 5.379356 3.506907 6.680489 7.318451 7.425693 2.782951 8.546831 8.639228 2.441518 2.431453 9.124826 1.404991 1.398410 0.000000 10.909596 6.306867 4.785656 6.378054 6.820983 1.155917 7.281632 8.020115 7.664783 3.721555 9.022657 8.706828 2.448621 4.244730 9.318971 1.436914 3.734321 2.456768 0.000000 5.024364 2.860222 3.458992 4.198911 2.609556 9.029775 2.172433 1.097491 3.425789 4.525416 2.161537 3.905319 5.643083 4.848957 3.404031 6.808425 6.176972 7.046930 8.011865 0.000000 5.024569 2.859723 3.458978 2.608387 4.201375 8.172336 2.172589 3.425949 1.097668 4.634165 3.905458 2.161726 5.181558 5.603543 3.404157 6.511467 6.843760 7.244271 7.365286 4.334496 0.000000 2.980474 4.863381 5.334917 5.980635 4.994539 10.608879 3.414592 2.162857 3.900210 6.567267 1.092409 3.431407 7.430396 7.159645 2.172023 8.704554 8.478753 9.180475 9.720524 2.487265 4.997866 0.000000 2.980677 4.863089 5.334834 4.993892 5.982447 9.889030 3.414660 3.900306 2.162885 6.642619 3.431521 1.092468 7.086076 7.690833 2.172085 8.474159 8.976211 9.332775 9.194663 4.997786 2.487333 4.335362 0.000000 8.245167 4.138494 2.541523 4.350401 4.990607 3.512351 4.770026 5.571657 5.031158 2.165941 6.475282 6.014306 1.089082 3.435906 6.653193 2.182206 3.904026 3.438468 2.701296 5.777159 4.811709 7.256511 6.513840 0.000000 8.892405 2.873670 2.728406 3.493730 2.219032 6.495714 4.382909 4.822745 5.510368 2.182033 6.202786 6.753683 3.450784 1.095350 7.028083 3.903016 2.165824 3.422783 5.339847 4.338657 5.612386 6.774605 7.653278 4.340542 0.000000 11.193650 5.190145 4.583073 5.484208 4.696995 5.659132 6.729087 7.208309 7.732978 3.395799 8.555109 9.003592 3.906934 2.153872 9.349281 3.411206 1.091780 2.158547 4.612674 6.700957 7.673764 9.092120 9.831221 4.995800 2.484384 0.000000 11.970544 6.394880 5.240520 6.528745 6.379187 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191.62731 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 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|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 -88.37045 -18.82105 -18.79156 -18.79145 -14.01405 -10.00420 -9.99283 -9.98073 -9.96897 -9.96885 -9.96172 -9.96162 -9.95993 -9.94634 -9.93382 -9.92966 -9.92929 -9.92618 -7.97292 -5.99264 -5.98995 -5.98815 -1.14606 -1.01664 -1.00275 -0.86031 -0.85761 -0.81708 -0.80825 -0.75896 -0.74090 -0.72401 -0.71089 -0.66118 -0.61753 -0.61418 -0.59637 -0.56607 -0.55767 -0.50745 -0.48517 -0.48254 -0.47156 -0.45669 -0.45484 -0.44829 -0.43631 -0.43298 -0.41391 -0.40329 -0.39883 -0.38648 -0.37611 -0.36501 -0.35772 -0.35505 -0.34673 -0.32958 -0.31760 -0.31296 -0.30843 -0.30391 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0.24295 0.51506 0.22234 5.1874 1.0421 -1.9643 5.6439 -128.4857 -138.0992 -123.9605 -22.6304 7.2350 -3.7079 1.6961 -7.9174 6.2213 -22.6304 7.2350 -3.7079 -65.0277 31.9541 -31.5597 -27.3685 110.7819 -53.9306 -28.4912 -4.6278 -20.0494 -18.9386 -10428.7659 -1719.4174 -584.1908 -406.9575 392.5927 161.7956 62.3251 170.4169 14.9595 -2177.1878 -1715.6370 -391.8191 70.6776 148.2814 87.7506 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 0 330.11299999999983 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578790 0.000000 7.079892 2.009904 0.000000 7.294288 1.623022 2.949450 0.000000 7.293991 1.622836 2.961363 2.826056 0.000000 12.180528 6.966149 5.972036 6.275958 7.875028 0.000000 4.710096 1.868734 2.878980 2.866155 2.863883 8.247763 0.000000 4.236468 2.816843 3.611170 4.110081 3.142075 9.383997 1.404262 0.000000 4.236174 2.814551 3.601089 3.141651 4.106795 8.257771 1.404273 2.479768 0.000000 8.462568 2.881518 1.389892 3.406650 3.536477 4.917373 4.175756 4.927467 4.845332 0.000000 2.913586 4.130460 4.774199 5.250180 4.535374 10.456430 2.412297 1.412497 2.850206 6.142881 0.000000 2.913574 4.128816 4.766597 4.534615 5.247792 9.462037 2.412342 2.850498 1.412259 6.077363 2.471882 0.000000 9.137946 3.676087 2.424930 3.587330 4.595834 3.566145 4.954192 5.939759 5.294081 1.418887 7.082393 6.552042 0.000000 9.349466 3.682373 2.434270 4.416006 3.727672 5.476094 5.067382 5.542876 5.969078 1.422622 6.815804 7.165556 2.469489 0.000000 1.953378 4.625424 5.232950 5.400425 5.399652 10.471463 2.756718 2.436615 2.436394 6.614703 1.413035 1.413183 7.325191 7.511142 0.000000 10.549249 4.908980 3.713722 4.712178 5.592179 2.636712 6.324885 7.267881 6.697220 2.447730 8.449830 7.965836 1.417342 2.839462 8.736721 0.000000 10.725537 4.907030 3.714602 5.360900 4.900540 4.916215 6.406748 6.942078 7.233573 2.446175 8.222022 8.468732 2.840547 1.409750 8.885793 2.456999 0.000000 11.272996 5.421276 4.214229 5.491939 5.719600 3.565794 6.947632 7.699480 7.551766 2.825544 8.951424 8.825020 2.461995 2.449701 9.434035 1.424862 1.412316 0.000000 11.392797 5.975541 4.900418 5.463429 6.806870 1.195660 7.319343 8.386622 7.473826 3.768906 9.507140 8.715113 2.476594 4.280480 9.632750 1.441058 3.772110 2.480273 0.000000 5.102937 2.934174 3.680219 4.424885 2.694431 9.564536 2.179480 1.094153 3.463516 4.857238 2.189387 3.944372 6.038730 5.194162 3.438810 7.267459 6.579260 7.497984 8.497360 0.000000 5.102282 2.930801 3.663568 2.692318 4.420881 7.523102 2.179819 3.463756 1.094219 4.710628 3.944151 2.188746 4.871876 5.966911 3.438424 6.231309 7.110076 7.230044 6.840291 4.355056 0.000000 3.016962 4.994348 5.563358 6.222572 5.137582 11.382026 3.410764 2.177621 3.943200 6.900750 1.093044 3.459566 7.941133 7.419975 2.183256 9.274775 8.828206 9.667436 10.395396 2.528735 5.037173 0.000000 3.016701 4.992083 5.551755 5.135888 6.219808 9.727570 3.410895 3.943481 2.177624 6.797614 3.459468 1.093034 7.092998 7.979791 2.183277 8.485951 9.230197 9.460238 9.089300 5.037386 2.528133 4.358429 0.000000 8.680854 3.687446 2.653384 3.307618 4.911722 3.570617 4.722081 5.862894 4.774189 2.176899 6.890269 5.994294 1.093577 3.454615 6.925367 2.192779 3.933979 3.460720 2.723327 6.155967 4.191005 7.831372 6.401120 0.000000 9.055249 3.687540 2.656192 4.747071 3.368220 6.570122 4.916095 5.120270 6.001973 2.173988 6.386277 7.110497 3.450223 1.094253 7.254109 3.933421 2.191581 3.450634 5.374477 4.591567 6.189694 6.860186 8.018470 4.342029 0.000000 11.471278 5.698571 4.602504 6.257629 5.427129 5.731486 7.193828 7.584868 8.126004 3.440017 8.871387 9.336742 3.934991 2.173357 9.648020 3.447045 1.094464 2.172806 4.650548 7.090640 8.075793 9.384118 10.148920 5.028424 2.529323 0.000000 12.362412 6.469954 5.308317 6.452196 6.699142 3.534470 8.031430 8.783617 8.619079 3.919814 10.042543 9.899327 3.448702 3.443228 10.526290 2.181863 2.182663 1.094310 2.696676 8.555206 8.256770 10.748687 10.511766 4.361764 4.361347 2.509987 0.000000 0.6720175 0.0886876 0.0848989 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8911 NPrTT= 45257 LenC2= 7661 LenP2D= 24344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 204 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1190.14760430206 -1190.09593045718 0.051673844886 -1190.46299907209 -0.367068614910 -1190.48228656240 -0.019287490308 -1190.68488421975 -0.202597657351 -1190.69352559229 -0.008641372547 -1190.69663686322 -0.003111270925 -1190.69734652917 -0.000709665946 -1190.69742957463 -0.000083045465 -1190.69743481625 -0.000005241615 -1190.69743595213 -0.000001135881 -1190.69743611960 -0.000000167470 -1190.69743615065 -0.000000031052 -1190.69743615395 -0.000000003298 -1190.69743615446 -0.000000000518 -1190.69743615451 -0.000000000048 -1190.69743615450 0.000000000009 -1190.69743615 17 1.179128354781e+03 -5.629510163337e+03 1.838994507510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 939524096 MDV= 669768428 LenX= 669768428 LenY= 669721762 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.04089465e+00 4.10008822e-01 -7.72809682e-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 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013749199 -0.008616943 -0.002226215 0.026404429 -0.108162258 -0.034648965 0.000955170 -0.049011691 -0.012830236 -0.026879970 0.046636876 0.195855147 -0.015241014 0.141001178 -0.137442545 -0.052272347 -0.068183159 0.023843441 0.051680663 -0.031147770 -0.008309549 -0.007628349 0.007618890 -0.012474740 -0.008285396 0.000151168 0.014736094 -0.015742077 -0.004087360 0.001164501 0.001418487 0.002519611 -0.009002600 0.001083087 -0.002642885 0.008961927 0.005868308 0.002119621 0.000488750 0.003610344 0.010696904 -0.005239926 0.001341663 -0.001260756 -0.000321325 -0.009265299 -0.011399232 0.003382922 -0.007735770 0.006916387 -0.001965407 -0.009431115 0.005943917 -0.002548548 0.048980992 0.064025119 -0.022435007 0.000015076 -0.000252946 0.001691093 0.000092679 0.000683555 -0.001630213 0.000341723 -0.000190368 -0.000120073 0.000348059 -0.000234221 -0.000033904 0.001143471 -0.001596260 0.000955546 -0.000701306 -0.002360873 0.000911334 -0.000829636 0.001592412 -0.000774645 -0.003021069 -0.000758918 0.000013143 0.195855147 0.038014844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.78628809754 -1190.78639990734 -0.000111809806 -1190.78639751480 0.000002392538 -1190.78640019467 -0.000002679866 -1190.78640057029 -0.000000375622 -1190.78640075608 -0.000000185785 -1190.78640076550 -0.000000009426 -1190.78640076691 -0.000000001407 -1190.78640076724 -0.000000000326 -1190.78640076731 -0.000000000075 -1190.78640076728 0.000000000029 -1190.78640077 11 1.177029011615e+03 -5.516697977849e+03 1.784591956749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 939524096 MDV= 669768428 LenX= 669768428 LenY= 669721762 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= 23220 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 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 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 -88.318054 -18.816157 -18.805600 -18.805407 -14.027010 -10.005204 -9.994061 -9.991756 -9.972735 -9.968795 -9.968645 -9.963839 -9.963718 -9.959085 -9.948824 -9.946968 -9.942830 -9.942483 -7.909920 -5.930116 -5.928032 -5.926557 -1.008203 -0.952443 -0.916138 -0.848798 -0.847366 -0.810458 -0.792205 -0.736972 -0.733304 -0.727192 -0.700451 -0.655438 -0.611721 -0.609528 -0.579287 -0.570838 -0.522923 -0.509940 -0.474961 -0.472478 -0.466256 -0.458307 -0.454519 -0.441490 -0.434113 -0.423856 -0.417586 -0.397748 -0.391181 -0.375181 -0.369907 -0.365912 -0.359234 -0.353012 -0.335168 -0.318085 -0.311454 -0.306502 -0.302336 -0.287013 -0.283883 -0.283386 -0.280460 -0.274825 -0.259339 -0.257976 -0.255999 -0.243571 -0.164249 -0.108779 -0.095424 -0.091798 -0.074429 -0.067219 -0.058992 -0.024020 -0.018594 -0.006922 0.018722 0.027302 0.033307 0.042138 0.054444 0.065106 0.080982 0.087842 0.101407 0.105625 0.116735 0.125863 0.129432 0.136344 0.146368 0.151657 0.173749 0.174125 0.183718 0.196180 0.208161 0.226857 0.240478 0.247926 0.248229 0.259927 0.266958 0.278696 0.288911 0.290616 0.295369 0.299364 0.304538 0.318793 0.319818 0.327955 0.338338 0.340017 0.345749 0.350293 0.350643 0.359946 0.361510 0.365090 0.371424 0.372036 0.374538 0.377941 0.380366 0.389477 0.392441 0.413381 0.425138 0.428475 0.437746 0.439622 0.448342 0.452802 0.454082 0.469423 0.494786 0.499404 0.550281 0.553588 0.562248 0.572982 0.578422 0.589293 0.593455 0.608616 0.622654 0.629377 0.646348 0.654111 0.656638 0.684973 0.687286 0.695657 0.703977 0.722164 0.742256 0.772013 0.784170 0.792525 0.821621 0.838003 0.847796 0.858223 0.895852 0.904415 0.910950 0.928754 0.937415 0.951128 0.977253 0.993405 1.004924 1.018684 1.027448 1.072364 1.111685 1.135734 1.174709 1.209749 1.264362 1.292280 1.323839 1.396128 1.399413 1.430277 1.477806 1.710834 5.041986 5.085687 5.103735 7.209730 7.525392 22.228508 22.232207 22.458122 22.485108 22.513575 22.515952 22.574217 22.585469 22.628965 22.636334 22.653595 22.720192 22.734984 31.471110 41.383817 41.403632 41.520744 191.569461 121.097890 29.117684 29.118448 29.118496 22.048121 15.957602 15.953331 15.956569 15.955485 15.954505 15.954940 15.954920 15.955156 15.947877 15.955032 15.953604 15.955269 15.955089 18.405935 17.467650 17.473569 17.477300 2.595013 2.634509 2.876658 2.162953 1.460643 1.639734 1.045459 1.635294 1.635772 1.652016 1.754395 2.400871 1.582636 1.495133 1.597588 1.662831 1.450466 1.724924 1.591466 1.457455 1.522044 1.556769 1.494487 1.460512 1.269340 2.471194 1.276955 1.631838 1.014086 1.238819 1.353923 1.367970 1.502534 1.576910 1.553476 1.034613 1.980230 1.521535 1.660878 1.887932 2.161462 0.848507 1.518606 2.237639 1.850512 1.295489 1.733117 1.702840 2.947314 2.169039 1.550832 1.420120 1.459061 2.023679 2.257183 1.899264 2.757649 2.948548 1.902738 0.320989 0.652943 0.378532 1.394875 1.544556 1.238143 1.769747 1.214005 1.306981 1.282586 1.377293 1.479610 1.397188 1.426092 1.736734 1.151421 1.003560 1.751434 1.507491 1.481525 1.364666 1.386714 1.333390 1.244110 1.391070 1.422216 1.373941 1.389702 1.373522 1.317220 1.478250 1.398084 1.564117 1.537036 1.979376 1.463170 1.643667 1.688281 1.616177 1.994754 2.031427 2.176146 1.780135 1.753013 1.766239 2.034140 1.683318 1.940368 2.040095 1.963656 1.818464 1.651665 1.877407 1.855169 1.290917 1.496349 1.603288 1.825761 2.223941 1.895139 2.057746 2.584488 2.852562 3.455391 2.276117 2.233363 2.614910 2.165892 2.063584 1.995640 2.458959 2.455037 2.512932 2.144661 2.491645 2.413650 2.199132 2.465811 2.188377 2.401537 2.703492 2.618642 2.426442 2.991109 2.984401 3.496596 2.910861 2.939276 2.982099 2.937819 3.021701 3.069297 2.963127 3.133106 3.079029 3.058382 3.064138 3.172519 3.172562 2.604298 2.547818 2.688582 2.624368 2.959039 2.821781 3.823708 3.040222 4.428392 2.906803 4.850576 5.308831 13.859242 13.878876 13.814671 19.468547 13.621564 57.401910 57.411305 57.402902 57.411324 57.406717 57.407228 57.393566 57.404381 57.393628 57.395149 57.395693 57.382683 57.380107 80.059752 105.855824 105.853548 105.840097 495.353058 1.177029011615D+03 PT4586.600S 2018-02-16T15:26:23.000+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 Br S O O O N C C C C C C C C C C C C C H H H H H H H H 0.076916 1.104505 -0.476440 -0.495697 -0.530241 0.008214 -0.057367 -0.218307 -0.227072 0.405144 -0.145657 -0.145131 -0.523621 -0.339871 -0.221993 0.433826 -0.181533 -0.402073 -0.259631 0.282537 0.284238 0.268996 0.269623 0.284571 0.302115 0.241344 0.262605 0.00000 -10.00520 -9.99406 -9.99176 -9.97273 -9.96880 -9.96865 -9.96384 -9.96372 -9.95908 -9.94882 -9.94697 -9.94283 -9.94248 -7.90992 -5.93012 -5.92803 -5.92656 -1.00820 -0.95244 -0.91614 -0.84880 -0.84737 -0.81046 -0.79220 -0.73697 -0.73330 -0.72719 -0.70045 -0.65544 -0.61172 -0.60953 -0.57929 -0.57084 -0.52292 -0.50994 -0.47496 -0.47248 -0.46626 -0.45831 -0.45452 -0.44149 -0.43411 -0.42386 -0.41759 -0.39775 -0.39118 -0.37518 -0.36991 -0.36591 -0.35923 -0.35301 -0.33517 -0.31808 -0.31145 -0.30650 -0.30234 -0.28701 -0.28388 -0.28339 -0.28046 -0.27483 -0.25934 -0.25798 -0.25600 -0.24357 -0.16425 -0.10878 -0.09542 -0.09180 -0.07443 -0.06722 -0.05899 -0.02402 -0.01859 -0.00692 0.01872 0.02730 0.03331 0.04214 0.05444 0.06511 0.08098 0.08784 0.10141 0.10562 0.11673 0.12586 0.12943 0.13634 0.14637 0.15166 0.17375 0.17413 0.18372 0.19618 0.20816 0.22686 0.24048 0.24793 0.24823 0.25993 0.26696 0.27870 0.28891 0.29062 0.29537 0.29936 0.30454 0.31879 0.31982 0.32796 0.33834 0.34002 0.34575 0.35029 0.35064 0.35995 0.36151 0.36509 0.37142 0.37204 0.37454 0.37794 0.38037 0.38948 0.39244 0.41338 0.42514 0.42848 0.43775 0.43962 0.44834 0.45280 0.45408 0.46942 0.49479 0.49940 0.55028 0.55359 0.56225 0.57298 0.57842 0.58929 0.59345 0.60862 0.62265 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21584 0.78758 1.01832 1.28146 1.35500 0.24614 0.46452 0.52331 0.00842 0.01733 0.02027 0.74111 1.22725 0.97902 1.00395 1.16454 0.57338 1.79766 1.79597 1.79590 0.20992 0.20899 0.20890 0.69738 0.68795 0.68819 0.55949 0.36457 0.33900 1.13268 0.85897 0.97263 0.93480 0.99967 1.14739 1.16793 0.26140 0.45921 0.46402 1.13290 0.85884 0.98694 1.01371 1.18666 1.21776 0.84263 0.47023 0.48373 0.29001 1.13290 0.85884 0.98669 1.01360 1.21207 0.87407 1.16133 0.48363 0.30326 0.45901 1.16046 0.82960 0.95522 0.76638 0.88691 0.89138 0.91899 0.20002 0.20481 0.19736 1.17444 0.81392 0.75297 0.57448 0.78551 0.88142 0.91013 0.01380 0.06660 0.06778 1.17440 0.81406 0.75855 0.53998 0.87450 0.88181 0.85397 0.01978 0.20012 0.10931 1.17440 0.81406 0.75859 0.54017 0.89349 0.83747 0.87939 0.08829 0.05593 0.18495 1.17444 0.81404 0.77302 0.31803 0.77737 0.87613 0.88269 -0.04066 0.04069 0.03412 1.17440 0.81410 0.75840 0.51863 0.88965 0.84407 0.87676 0.05731 0.04433 0.17378 1.17440 0.81410 0.75847 0.51889 0.87269 0.87843 0.85928 -0.01202 0.19027 0.09672 1.17441 0.81393 0.75777 0.58536 0.91125 0.84409 0.84664 0.10972 0.22047 0.20004 1.17443 0.81405 0.76071 0.55057 0.92946 0.82642 0.84246 0.07415 0.17063 0.18754 1.17456 0.81401 0.75346 0.65806 0.78154 0.85226 0.88191 0.04268 0.12253 0.12937 1.17432 0.81408 0.75765 0.38350 0.91561 0.85629 0.85344 -0.23423 0.02534 0.02894 1.17441 0.81416 0.75876 0.51098 0.91616 0.84385 0.84799 -0.02236 0.17464 0.14963 1.17442 0.81403 0.75762 0.57793 0.95319 0.81682 0.82521 0.18992 0.13467 0.12953 1.17459 0.81369 0.78754 0.33097 0.83719 0.83778 0.85614 0.22365 0.19654 0.18356 0.50551 0.20442 0.50541 0.20407 0.50968 0.22198 0.50960 0.22150 0.50771 0.21240 0.50905 0.22603 0.51340 0.24306 0.51228 0.22450 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 Br S O O O N C C C C C C C C C C C C C H H H H H H H H 0.061816 0.956832 -0.398716 -0.483412 -0.485409 -0.011138 -0.041060 -0.226465 -0.226734 0.350123 -0.151421 -0.151232 -0.463659 -0.330425 -0.210361 0.425065 -0.168229 -0.373344 -0.241656 0.290071 0.290519 0.268340 0.268907 0.279897 0.264921 0.243544 0.263228 0.00000 1.45181070e+00 1.43611362e-01 -1.57443042e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6901 0.3650 -4.0018 5.4557 -123.3722 -133.1662 -130.7943 -15.9872 15.6587 -6.6926 5.7387 -4.0553 -1.6834 -15.9872 15.6587 -6.6926 -113.6553 -15.0785 -79.9413 -43.9055 87.2975 -120.4910 -22.5912 15.4761 -29.6733 -35.2744 -11018.4395 -1347.6010 -989.9347 -121.8016 767.7707 335.4181 107.8054 441.2184 100.0182 -2072.0376 -2083.1340 -364.8572 102.6045 216.1975 45.2819 0 -1190.7864008 5.668E-9 1.944E-5 4.2665875,-3.0150127,-1.2515748,-11.8861106,11.6418343,-4.9757962 C01 [X(C13H8Br1N1O3S1)] 1.4518107 0.1436114 -1.5744304 @ 0.000005328 -0.000011623 -0.000002902 -0.000099232 0.000036218 0.000037620 0.000010309 0.000008371 -0.000002841 0.000017188 0.000014002 -0.000041582 -0.000001078 -0.000020113 0.000005830 0.000001137 0.000010026 0.000000001 0.000094370 -0.000044621 -0.000018227 -0.000025727 0.000009276 -0.000004030 -0.000022935 0.000003547 0.000006002 0.000018808 -0.000001888 0.000014918 0.000002163 -0.000009538 0.000001897 0.000000384 -0.000006080 -0.000003987 -0.000019463 0.000005769 -0.000000245 0.000005140 0.000004239 -0.000005713 0.000006366 -0.000001283 -0.000002165 0.000007590 0.000006295 -0.000000660 0.000004441 0.000001894 -0.000012226 -0.000007898 -0.000001249 0.000015890 -0.000008116 -0.000004426 0.000014024 0.000006226 -0.000004215 -0.000003282 0.000003744 -0.000000086 0.000001624 -0.000000115 -0.000003346 -0.000002612 -0.000002582 -0.000000997 0.000004604 0.000004310 0.000002211 0.000001155 0.000000558 -0.000001663 -0.000000292 -0.000000731 0.000002691 -0.000000682 -0.000000185 0.000006590 -0.000002119 330.11299999999983 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000258481 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.11299999999983 0 1 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25698.inp" -scrdir="/scratch/" chk=000258481-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 000258481 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000048 0.093531 0.033044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.190471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.2905934611 215 495 215 70 70 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 27 27 27 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 0 330.11299999999983 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578791 0.000000 7.079891 2.009904 0.000000 7.294287 1.623021 2.949450 0.000000 7.293992 1.622836 2.961363 2.826056 0.000000 12.180528 6.966149 5.972036 6.275958 7.875027 0.000000 4.710097 1.868733 2.878980 2.866154 2.863883 8.247762 0.000000 4.236468 2.816844 3.611170 4.110081 3.142075 9.383997 1.404263 0.000000 4.236173 2.814551 3.601089 3.141651 4.106796 8.257771 1.404273 2.479768 0.000000 8.462569 2.881518 1.389892 3.406651 3.536478 4.917373 4.175755 4.927468 4.845333 0.000000 2.913586 4.130460 4.774199 5.250180 4.535375 10.456430 2.412299 1.412497 2.850206 6.142882 0.000000 2.913574 4.128816 4.766596 4.534615 5.247792 9.462037 2.412342 2.850498 1.412258 6.077363 2.471883 0.000000 9.137947 3.676087 2.424930 3.587331 4.595834 3.566144 4.954192 5.939759 5.294082 1.418887 7.082394 6.552042 0.000000 9.349467 3.682373 2.434271 4.416006 3.727671 5.476093 5.067382 5.542876 5.969078 1.422622 6.815804 7.165556 2.469489 0.000000 1.953378 4.625424 5.232950 5.400425 5.399653 10.471463 2.756719 2.436615 2.436394 6.614704 1.413035 1.413183 7.325192 7.511142 0.000000 10.549249 4.908980 3.713722 4.712178 5.592178 2.636711 6.324884 7.267881 6.697219 2.447729 8.449830 7.965836 1.417341 2.839462 8.736721 0.000000 10.725537 4.907030 3.714602 5.360900 4.900539 4.916215 6.406747 6.942077 7.233573 2.446175 8.222022 8.468731 2.840546 1.409750 8.885793 2.456999 0.000000 11.272996 5.421276 4.214229 5.491939 5.719599 3.565794 6.947632 7.699479 7.551766 2.825544 8.951424 8.825019 2.461994 2.449701 9.434035 1.424862 1.412316 0.000000 11.392797 5.975542 4.900418 5.463429 6.806871 1.195659 7.319342 8.386622 7.473827 3.768906 9.507141 8.715114 2.476594 4.280480 9.632751 1.441058 3.772110 2.480273 0.000000 5.102937 2.934175 3.680218 4.424885 2.694432 9.564536 2.179480 1.094153 3.463516 4.857239 2.189387 3.944372 6.038731 5.194162 3.438810 7.267458 6.579260 7.497984 8.497360 0.000000 5.102281 2.930800 3.663568 2.692318 4.420881 7.523102 2.179818 3.463756 1.094219 4.710628 3.944151 2.188746 4.871876 5.966911 3.438424 6.231309 7.110076 7.230044 6.840291 4.355056 0.000000 3.016962 4.994348 5.563358 6.222572 5.137582 11.382026 3.410765 2.177622 3.943200 6.900750 1.093044 3.459566 7.941134 7.419976 2.183255 9.274775 8.828206 9.667436 10.395397 2.528736 5.037172 0.000000 3.016701 4.992083 5.551754 5.135887 6.219809 9.727569 3.410896 3.943481 2.177624 6.797614 3.459468 1.093034 7.092998 7.979791 2.183277 8.485950 9.230197 9.460238 9.089301 5.037386 2.528133 4.358428 0.000000 8.680854 3.687446 2.653383 3.307619 4.911722 3.570617 4.722080 5.862893 4.774189 2.176899 6.890269 5.994293 1.093577 3.454615 6.925367 2.192779 3.933979 3.460720 2.723328 6.155967 4.191005 7.831372 6.401119 0.000000 9.055249 3.687540 2.656192 4.747071 3.368220 6.570122 4.916095 5.120270 6.001973 2.173988 6.386277 7.110497 3.450223 1.094253 7.254109 3.933420 2.191580 3.450633 5.374477 4.591567 6.189694 6.860186 8.018470 4.342028 0.000000 11.471279 5.698572 4.602504 6.257629 5.427129 5.731486 7.193828 7.584868 8.126004 3.440017 8.871388 9.336742 3.934991 2.173357 9.648021 3.447045 1.094464 2.172806 4.650548 7.090640 8.075793 9.384119 10.148920 5.028424 2.529324 0.000000 12.362412 6.469953 5.308317 6.452196 6.699142 3.534471 8.031429 8.783617 8.619079 3.919814 10.042543 9.899327 3.448701 3.443227 10.526290 2.181864 2.182663 1.094310 2.696676 8.555206 8.256769 10.748687 10.511765 4.361764 4.361346 2.509986 0.000000 C13H8BrNO3S 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 0 330.11299999999983 AuxInfo=1/0/N:17,18,14,11,12,8,9,13,19,16,15,10,7,1,6,4,5,3,2/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:27BrSOO1O1N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;s2;s7;s7;s3;s8;s9;s10;s10;s1s11s12;s13;s14;s16s17;s6s16;s8;s9;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6720175 0.0886876 0.0848989 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= 8911 NPrTT= 45257 LenC2= 7661 LenP2D= 24344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1190.18503036151 -1189.91644135825 0.268589003259 -1190.18217206731 -0.265730709059 -1189.59059510075 0.591576966566 -1190.76857744836 -1.177982347611 -1190.76474102926 0.003836419100 -1190.72338623309 0.041354796165 -1190.78325856997 -0.059872336876 -1190.78634111969 -0.003082549721 -1190.78639988220 -0.000058762512 -1190.78640980283 -0.000009920629 -1190.78641295254 -0.000003149709 -1190.78641360045 -0.000000647910 -1190.78641371315 -0.000000112702 -1190.78641372504 -0.000000011884 -1190.78641372850 -0.000000003467 -1190.78641372877 -0.000000000272 -1190.78641372884 -0.000000000069 -1190.78641372884 0.000000000007 -1190.78641373 19 1.177028891078e+03 -5.516697725970e+03 1.784591827703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794757. IVT= 160207 IEndB= 160207 NGot= 939524096 MDV= 669768080 LenX= 669768080 LenY= 669721414 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523607 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274642981. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.21D-14 1.19D-09 XBig12= 1.11D+03 2.34D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 4.09D+02 5.47D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 2.91D+00 4.69D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 2.84D-03 8.52D-03. 76 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 1.31D-06 1.20D-04. 20 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 1.49D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 2.59D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.312 12.976 192.080 -6.497 22.886 118.244 647.749 53.011 494.702 -28.721 70.970 301.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776.600S 2018-02-22T02:52:31.000+01:00 -88.31806 -18.81616 -18.80561 -18.80541 -14.02701 -10.00520 -9.99406 -9.99176 -9.97274 -9.96880 -9.96865 -9.96384 -9.96372 -9.95908 -9.94882 -9.94697 -9.94283 -9.94249 -7.90992 -5.93012 -5.92803 -5.92656 -1.00820 -0.95244 -0.91614 -0.84880 -0.84736 -0.81046 -0.79220 -0.73698 -0.73330 -0.72719 -0.70045 -0.65544 -0.61172 -0.60953 -0.57929 -0.57084 -0.52292 -0.50994 -0.47496 -0.47248 -0.46626 -0.45831 -0.45452 -0.44149 -0.43412 -0.42386 -0.41758 -0.39775 -0.39118 -0.37518 -0.36991 -0.36591 -0.35923 -0.35301 -0.33517 -0.31808 -0.31145 -0.30650 -0.30234 -0.28702 -0.28389 -0.28339 -0.28046 -0.27483 -0.25934 -0.25798 -0.25600 -0.24357 -0.16425 -0.10878 -0.09543 -0.09180 -0.07443 -0.06722 -0.05900 -0.02402 -0.01860 -0.00693 0.01872 0.02731 0.03334 0.04213 0.05446 0.06511 0.08099 0.08784 0.10141 0.10562 0.11673 0.12586 0.12943 0.13634 0.14637 0.15165 0.17374 0.17412 0.18371 0.19618 0.20815 0.22685 0.24047 0.24790 0.24824 0.25992 0.26694 0.27869 0.28890 0.29061 0.29531 0.29936 0.30454 0.31878 0.31981 0.32795 0.33834 0.34002 0.34574 0.35030 0.35063 0.35994 0.36151 0.36508 0.37144 0.37204 0.37453 0.37795 0.38037 0.38948 0.39246 0.41338 0.42510 0.42847 0.43775 0.43961 0.44833 0.45280 0.45407 0.46939 0.49479 0.49940 0.55027 0.55357 0.56225 0.57297 0.57840 0.58929 0.59345 0.60862 0.62268 0.62936 0.64632 0.65411 0.65663 0.68497 0.68726 0.69567 0.70397 0.72216 0.74226 0.77202 0.78418 0.79250 0.82161 0.83800 0.84781 0.85821 0.89584 0.90442 0.91097 0.92875 0.93743 0.95112 0.97725 0.99340 1.00492 1.01870 1.02746 1.07233 1.11169 1.13573 1.17471 1.20974 1.26436 1.29228 1.32383 1.39613 1.39938 1.43027 1.47781 1.71080 5.04195 5.08566 5.10374 7.20971 7.52538 22.22851 22.23220 22.45812 22.48510 22.51357 22.51595 22.57422 22.58547 22.62896 22.63633 22.65359 22.72019 22.73498 31.47112 41.38381 41.40363 41.52074 191.56946 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 Br S O O O N C C C C C C C C C C C C C H H H H H H H H 0.061790 0.956743 -0.398603 -0.483334 -0.485408 -0.011143 -0.040740 -0.226664 -0.226867 0.349765 -0.151387 -0.151308 -0.463377 -0.330499 -0.210340 0.425091 -0.168152 -0.373396 -0.241657 0.290129 0.290514 0.268336 0.268927 0.279873 0.264941 0.243522 0.263243 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 S O O O N C C C C C C C C C C C C C 0.061790 0.956743 -0.398603 -0.483334 -0.485408 -0.011143 -0.040740 0.063465 0.063647 0.349765 0.116950 0.117619 -0.183505 -0.065558 -0.210340 0.425091 0.075370 -0.110153 -0.241657 0.00000 -1.54554393e+00 -9.64289559e-01 -1.13528765e+00 3.87312006e+02 1.29761179e+01 1.92080480e+02 -6.49726705e+00 2.28858612e+01 1.18244093e+02 -4.0875 -0.0011 0.0005 0.0014 2.8539 5.1482 10.4587 13.5003 24.4483 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 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 9.3821 13.4171 24.4401 38.8598 67.7312 99.5362 110.2459 133.0099 139.9388 176.6065 185.2821 189.2261 233.6101 265.7594 324.5566 343.0575 355.2720 381.1757 398.3684 405.0404 407.2183 447.6932 459.1145 488.8431 508.5197 545.0688 562.7739 608.7760 646.2207 681.4180 686.3764 701.6202 710.1637 814.0145 826.0042 832.7273 836.5685 917.8237 920.4222 932.2461 951.4863 965.3805 975.8639 979.4858 984.2421 994.9670 1045.3843 1054.7064 1084.4738 1108.7860 1129.3655 1177.7674 1181.1216 1221.5357 1285.4498 1289.7042 1375.1801 1376.0852 1378.8736 1405.0985 1446.2601 1459.8949 1560.6658 1563.3170 1587.9003 1589.3705 2183.6702 3150.0108 3162.1838 3162.9336 3168.0995 3178.4037 3181.5591 3182.2374 3184.2191 9.4527 6.5656 8.9531 5.3866 8.2486 8.6506 11.4117 10.5343 7.0159 7.0630 11.5996 9.6512 7.5900 7.8810 9.8063 8.5373 6.1310 5.2697 7.1463 7.8063 2.8880 8.4394 8.8259 4.7825 3.8756 8.4358 7.3632 7.1037 6.1586 1.9598 6.0307 4.3435 7.4376 1.6246 6.5679 1.2418 1.4726 1.8900 3.0388 1.4506 16.7310 1.3203 7.5596 1.3786 6.1604 1.3663 5.4390 1.9974 1.6330 1.3496 1.9415 1.1712 1.1271 4.3528 1.2303 1.3399 7.7299 3.6528 6.0064 3.0006 2.0624 2.4025 6.0802 5.8153 7.9922 6.1644 12.6325 1.0875 1.0900 1.0897 1.0934 1.0944 1.0965 1.0987 1.0977 0.0005 0.0007 0.0032 0.0048 0.0223 0.0505 0.0817 0.1098 0.0809 0.1298 0.2346 0.2036 0.2440 0.3280 0.6086 0.5920 0.4559 0.4511 0.6682 0.7546 0.2822 0.9966 1.0961 0.6734 0.5905 1.4767 1.3740 1.5511 1.5153 0.5361 1.6740 1.2598 2.2101 0.6343 2.6402 0.5074 0.6072 0.9381 1.5168 0.7428 8.9243 0.7250 4.2416 0.7792 3.5161 0.7969 3.5020 1.3091 1.1315 0.9776 1.4590 0.9572 0.9264 3.8268 1.1978 1.3131 8.6128 4.0753 6.7284 3.4904 2.5416 3.0169 8.7255 8.3737 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