Gaussian 09 GINC-KIMIK2027 CBGUSER 000264850 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.0852999999998 0 1 AuxInfo=1/0/N:19,17,18,14,16,9,10,8,13,5,6,11,12,4,3,15,7,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4;s4;s4;s5;s6;s7;s8;s1s11s12;s13s14;s9;s10;s17s18;s5;s6;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14766.inp" -scrdir="/scratch/" chk=000264850.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 000264850 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 12 12 12 12 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 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 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 0 0 0 0 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 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 15 7 5 6 7 8 9 10 11 20 12 21 13 14 22 17 23 18 24 15 25 15 26 16 27 16 28 29 19 30 19 31 32 1.9129 1.2157 1.4011 1.4026 1.5012 1.4712 1.4047 1.4065 1.3981 1.0912 1.398 1.0935 1.4812 1.3436 1.0954 1.3975 1.0889 1.3961 1.0889 1.3969 1.0907 1.3963 1.091 1.3442 1.0888 1.4612 1.0936 1.1002 1.398 1.0892 1.3994 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 9 3 3 11 3 3 12 2 2 3 4 4 14 4 4 17 4 4 18 5 5 15 6 6 15 7 7 16 8 8 16 1 1 11 13 13 14 9 9 19 10 10 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 6 7 7 9 10 10 11 20 20 12 21 21 3 13 13 14 22 22 17 23 23 18 24 24 15 25 25 15 26 26 16 27 27 16 28 28 11 12 12 14 29 29 19 30 30 19 31 31 18 32 32 120.1047 121.3215 118.5574 121.2125 119.2657 119.5192 120.1161 120.3147 119.5661 120.2096 119.5816 120.207 120.7347 122.7078 116.55 123.6964 114.8616 121.4394 120.0861 120.0134 119.8974 120.0837 120.0357 119.879 118.9606 120.1289 120.9104 118.8517 120.1305 121.0168 120.8692 116.6434 122.4771 122.2623 121.2936 116.4428 119.0899 119.1623 121.7477 123.1164 120.0434 116.8402 120.2171 119.8095 119.9734 120.2084 119.8669 119.9246 119.8827 120.0894 120.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 8 8 10 10 8 8 9 9 3 3 20 20 3 3 21 21 2 2 3 3 4 4 22 22 4 4 23 23 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 30 30 10 10 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 11 20 11 20 12 21 12 21 2 13 2 13 14 22 14 22 17 23 17 23 18 24 18 24 15 25 15 25 15 26 15 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 1 12 1 12 1 11 1 11 14 29 14 29 13 29 13 29 18 32 18 32 17 32 17 32 0.6853 -178.67 179.1881 -0.1672 -1.1484 178.3601 -179.6922 -0.1838 -141.143 39.827 37.3824 -141.6476 39.8427 -140.7394 -140.7458 38.6721 179.6679 0.3077 0.2579 -179.1023 179.9708 0.4316 -0.6076 179.8531 0.177 -179.76 179.5372 -0.3998 0.733 -179.6335 -178.7724 0.8612 12.1002 -166.7551 -168.8907 12.2541 179.9297 0.3482 0.5487 -179.0328 0.1817 -179.7999 179.5427 -0.4389 0.5192 -179.5963 -179.9408 -0.0563 179.5298 -0.5966 -0.5338 179.3399 -179.9848 0.1417 0.3851 -179.4885 -179.559 0.505 -0.7719 179.2921 -178.0332 1.9048 1.5675 -178.4946 -0.2739 179.8422 179.7077 -0.1762 -0.0773 179.8067 -179.9618 -0.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 7901 LenP2D= 25270. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 7.92D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00451 0.00979 0.01272 0.01741 0.01783 0.01919 0.01934 0.02031 0.02046 0.02053 0.02064 0.02074 0.02083 0.02098 0.02101 0.02111 0.02114 0.02115 0.02120 0.02123 0.02124 0.02126 0.02141 0.02155 0.02480 0.02760 0.02845 0.04606 0.14777 0.15537 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16027 0.16104 0.16149 0.17919 0.20499 0.21670 0.21997 0.22002 0.22011 0.22158 0.22225 0.22965 0.23238 0.24305 0.24403 0.25007 0.25042 0.25148 0.28029 0.33037 0.33631 0.33874 0.34248 0.34413 0.34455 0.34700 0.34741 0.34823 0.34908 0.34919 0.34942 0.34976 0.35058 0.35304 0.36307 0.37359 0.41448 0.41655 0.41865 0.42363 0.45132 0.45403 0.45547 0.45750 0.46058 0.46121 0.46210 0.48532 0.56512 0.56910 0.80193 RFO step: Lambda=-1.37726601D-08. 1 2 0.00035658 0.00000006 0.00000009 0.00000009 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 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 D72 3.70614 2.41731 2.68485 2.68618 2.85040 2.77009 2.69825 2.69586 2.66756 2.06702 2.66046 2.06900 2.79496 2.60634 2.08008 2.65964 2.07007 2.66364 2.07321 2.66461 2.06635 2.66902 2.06659 2.60438 2.07037 2.72902 2.07690 2.07953 2.67840 2.07046 2.67275 2.06999 2.07006 2.06800 2.16342 2.05176 2.15071 2.07168 2.06080 2.11184 2.11293 2.05842 2.11749 2.05634 2.10935 2.08338 2.11340 2.08641 2.22318 2.01638 2.04362 2.10762 2.09441 2.08115 2.11440 2.07770 2.09108 2.07623 2.10357 2.10339 2.07245 2.10663 2.10410 2.11178 2.08854 2.08287 2.14001 2.09759 2.04558 2.07981 2.08302 2.12035 2.17769 2.03945 2.06604 2.10158 2.09056 2.09105 2.09483 2.09281 2.09555 2.08715 2.09730 2.09874 0.00004 -3.13972 3.13969 -0.00008 -0.00064 3.14028 -3.14041 0.00051 -3.12660 0.01551 0.01306 -3.12802 -0.00054 3.14069 3.14138 -0.00058 -3.14124 0.00029 0.00003 3.14156 3.14128 -0.00020 0.00000 -3.14149 0.00051 -3.14093 3.14033 -0.00111 0.00066 -3.14109 -3.14023 0.00120 0.00582 -3.13401 -3.13630 0.00706 3.14112 -0.00033 -0.00010 -3.14155 -0.00001 3.14159 -3.14153 0.00007 -0.00006 -3.14155 3.14142 -0.00006 3.14126 -0.00049 -0.00048 3.14095 3.14135 -0.00009 -0.00009 -3.14152 -3.14061 0.00107 -0.00078 3.14090 -3.14044 0.00106 0.00101 -3.14067 -0.00005 3.14156 3.14153 -0.00004 0.00009 -3.14152 3.14158 -0.00004 -0.00001 0.00006 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00006 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00005 0.00007 -0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00014 -0.00004 -0.00010 0.00004 0.00011 -0.00015 0.00002 0.00002 -0.00005 -0.00017 0.00015 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00006 0.00004 0.00009 0.00008 -0.00002 0.00000 -0.00005 -0.00003 -0.00019 -0.00023 -0.00016 -0.00020 0.00006 0.00021 0.00001 0.00015 -0.00001 -0.00003 0.00005 0.00002 -0.00001 0.00003 -0.00006 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00006 -0.00006 -0.00004 -0.00008 0.00000 -0.00004 0.00012 0.00007 -0.00002 -0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00006 0.00008 0.00006 0.00008 -0.00005 0.00000 -0.00001 0.00004 -0.00005 -0.00010 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 3.70605 2.41742 2.68487 2.68619 2.85032 2.77009 2.69824 2.69588 2.66754 2.06702 2.66042 2.06900 2.79490 2.60628 2.08009 2.65964 2.07006 2.66364 2.07321 2.66462 2.06636 2.66903 2.06659 2.60436 2.07039 2.72908 2.07690 2.07951 2.67840 2.07046 2.67274 2.06999 2.07005 2.06801 2.16338 2.05180 2.15073 2.07167 2.06078 2.11182 2.11291 2.05845 2.11747 2.05629 2.10942 2.08334 2.11338 2.08647 2.22321 2.01635 2.04362 2.10762 2.09444 2.08112 2.11442 2.07768 2.09109 2.07626 2.10357 2.10336 2.07249 2.10661 2.10408 2.11191 2.08850 2.08277 2.14006 2.09770 2.04543 2.07984 2.08304 2.12031 2.17752 2.03961 2.06606 2.10159 2.09058 2.09101 2.09482 2.09280 2.09557 2.08714 2.09727 2.09878 0.00010 -3.13968 3.13978 0.00000 -0.00066 3.14027 -3.14046 0.00047 -3.12679 0.01528 0.01290 -3.12822 -0.00048 3.14090 3.14139 -0.00043 -3.14124 0.00026 0.00008 3.14158 3.14128 -0.00018 -0.00006 -3.14151 0.00048 -3.14096 3.14032 -0.00113 0.00062 -3.14113 -3.14030 0.00114 0.00578 -3.13408 -3.13630 0.00702 3.14125 -0.00026 -0.00012 3.14156 -0.00004 3.14157 -3.14154 0.00007 -0.00001 -3.14154 3.14144 -0.00009 3.14123 -0.00053 -0.00051 3.14091 3.14141 -0.00001 -0.00003 -3.14145 -3.14066 0.00108 -0.00078 3.14095 -3.14049 0.00096 0.00101 -3.14072 -0.00003 3.14157 3.14154 -0.00004 0.00006 -3.14154 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000007 0.001149 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.390465e-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 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 15 7 5 6 7 8 9 10 11 20 12 21 13 14 22 17 23 18 24 15 25 15 26 16 27 16 28 29 19 30 19 31 32 1.9612 1.2792 1.4208 1.4215 1.5084 1.4659 1.4279 1.4266 1.4116 1.0938 1.4079 1.0949 1.479 1.3792 1.1007 1.4074 1.0954 1.4095 1.0971 1.41 1.0935 1.4124 1.0936 1.3782 1.0956 1.4441 1.099 1.1004 1.4173 1.0956 1.4144 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 8 8 9 3 3 11 3 3 12 2 2 3 4 4 14 4 4 17 4 4 18 5 5 15 6 6 15 7 7 16 8 8 16 1 1 11 13 13 14 9 9 19 10 10 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 6 7 7 9 10 10 11 20 20 12 21 21 3 13 13 14 22 22 17 23 23 18 24 24 15 25 25 15 26 26 16 27 27 16 28 28 11 12 12 14 29 29 19 30 30 19 31 31 18 32 32 118.4877 123.9548 117.5574 123.2267 118.6983 118.075 120.9994 121.0619 117.9386 121.3235 117.8195 120.857 119.3686 121.089 119.5423 127.3791 115.5301 117.0907 120.7576 120.0011 119.2414 121.1463 119.0436 119.8101 118.9591 120.5258 120.5151 118.7429 120.7012 120.5559 120.9959 119.6644 119.3396 122.6137 120.1831 117.2032 119.1646 119.3481 121.4874 124.7722 116.8522 118.3756 120.4117 119.78 119.8083 120.0247 119.9091 120.0662 119.5847 120.1662 120.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 8 8 10 10 8 8 9 9 3 3 20 20 3 3 21 21 2 2 3 3 4 4 22 22 4 4 23 23 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 30 30 10 10 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 11 20 11 20 12 21 12 21 2 13 2 13 14 22 14 22 17 23 17 23 18 24 18 24 15 25 15 25 15 26 15 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 1 12 1 12 1 11 1 11 14 29 14 29 13 29 13 29 18 32 18 32 17 32 17 0.0026 -179.8929 179.8909 -0.0046 -0.0368 179.9245 -179.9323 0.029 -179.1412 0.8884 0.7481 -179.2223 -0.0309 179.948 179.9877 -0.0334 -179.9795 0.0166 0.002 179.9981 179.9823 -0.0115 0.0 -179.9939 0.0292 -179.9623 179.9278 -0.0636 0.038 -179.971 -179.9221 0.0689 0.3335 -179.5653 -179.6966 0.4046 179.973 -0.019 -0.0056 180.0024 -0.0004 180.0 -179.9966 0.0038 -0.0035 -179.9975 179.9903 -0.0037 179.9808 -0.0282 -0.0277 179.9633 179.986 -0.005 -0.005 -179.996 -179.9436 0.0614 -0.0445 179.9606 -179.9342 0.0607 0.0581 -179.9471 -0.0031 179.998 179.9965 -0.0023 0.005 -179.9961 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 300.0852999999998 AuxInfo=1/0/N:19,17,18,14,16,9,10,8,13,5,6,11,12,4,3,15,7,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4;s4;s4;s5;s6;s7;s8;s1s11s12;s13s14;s9;s10;s17s18;s5;s6;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874951 0.000000 4.690397 2.365825 0.000000 11.721847 6.598072 7.476162 0.000000 4.171737 3.549676 1.401129 7.660415 0.000000 4.171125 2.892194 1.402568 8.653428 2.429352 0.000000 6.191267 1.215709 1.501242 6.277033 2.530571 2.496804 0.000000 10.616156 5.152627 6.198609 1.471184 6.518339 7.344695 4.914610 0.000000 11.882183 7.257789 7.868063 1.404703 7.997182 9.001402 6.795194 2.505878 0.000000 12.798489 7.538715 8.538422 1.406549 8.674170 9.753133 7.310844 2.483134 2.428696 0.000000 2.865065 4.731168 2.425642 8.962958 1.398125 2.806185 3.810639 7.873172 9.217161 9.983941 0.000000 2.865629 4.260184 2.427906 9.826952 2.808870 1.397983 3.789088 8.571573 10.101386 10.937284 2.440035 0.000000 7.001462 2.370219 2.536831 4.949529 3.018953 3.723407 1.481199 3.687721 5.381481 6.056114 4.378450 4.892002 0.000000 9.321246 4.297906 4.997366 2.482498 5.263269 6.176444 3.827580 1.343567 3.049725 3.648787 6.596730 7.347481 2.467407 0.000000 1.912856 4.994729 2.777561 9.944190 2.407793 2.405826 4.278448 8.781937 10.178366 11.020531 1.396907 1.396333 5.133658 7.506701 0.000000 8.322768 2.840060 3.775155 3.832995 4.279020 4.899554 2.458428 2.456866 4.475078 4.876442 5.662996 6.146731 1.344185 1.461199 6.444507 0.000000 13.075205 8.651195 9.199921 2.427839 9.246370 10.347996 8.169390 3.783090 1.397506 2.798345 10.420911 11.410438 6.737853 4.412858 11.424288 5.854816 0.000000 13.906661 8.885857 9.774745 2.428214 9.832150 11.003682 8.599450 3.767132 2.798559 1.396123 11.098701 12.151509 7.283840 4.842906 12.174693 6.164168 2.421164 0.000000 14.037721 9.381642 10.073303 2.805289 10.092433 11.274997 8.980376 4.276326 2.423640 2.423493 11.300680 12.370086 7.580213 5.153976 12.362329 6.579031 1.398020 1.399354 0.000000 5.021555 3.834044 2.167298 6.949647 1.091163 3.419941 2.753434 5.896238 7.316236 7.894303 2.156599 3.899980 2.765240 4.669415 3.397337 3.877691 8.515599 9.011292 9.292720 0.000000 5.030843 2.660507 2.162719 8.770311 3.416903 1.093541 2.685341 7.413862 9.149662 9.871857 3.899530 2.165293 4.001450 6.344026 3.402154 5.004552 10.522299 11.152269 11.448642 4.319026 0.000000 11.010480 5.022444 6.441419 2.172382 6.906666 7.514497 5.041551 1.095369 3.369527 2.729460 8.296036 8.810313 4.051249 2.130792 9.133042 2.711672 4.541132 4.090340 4.831036 6.354295 7.467954 0.000000 11.192272 6.836738 7.289906 2.165459 7.454758 8.352415 6.298399 2.730054 1.088934 3.417232 8.628557 9.414394 4.886653 2.839371 9.518544 4.160703 2.157748 3.887457 3.409027 6.863587 8.497193 3.675228 0.000000 12.858680 7.356391 8.522891 2.167297 8.691954 9.735625 7.250415 2.692435 3.417055 1.088856 10.025828 10.946694 6.128962 3.896024 11.056405 4.895570 3.887196 2.156242 3.408941 7.914757 9.828779 2.564584 4.319692 0.000000 2.979501 5.663903 3.414799 9.315310 2.162261 3.896886 4.690522 8.331538 9.530521 10.284108 1.090733 3.428475 5.050989 7.064265 2.169433 6.283700 10.655927 11.328221 11.501637 2.484041 4.990175 8.826961 8.979297 10.345984 0.000000 2.982712 4.955278 3.417112 10.749616 3.899879 2.162382 4.658451 9.474714 11.004942 11.879741 3.429552 1.091012 5.826446 8.274023 2.170266 7.043100 12.322539 13.104721 13.310537 4.990975 2.495869 9.669631 10.283624 11.886419 4.331141 0.000000 6.633170 3.290787 2.677379 5.128106 2.767279 3.885604 2.196766 4.080333 5.322032 6.305907 4.000249 4.842668 1.088782 2.744211 4.867324 2.136350 6.604981 7.415227 7.547277 2.413533 4.358619 4.673912 4.717129 6.522586 4.543682 5.818174 0.000000 9.072415 4.873430 5.084646 2.743159 5.139036 6.293066 4.163602 2.127841 2.858347 3.989294 6.371874 7.335795 2.686746 1.093647 7.349192 2.180457 4.135358 4.979293 5.041557 4.482238 6.590920 3.107804 2.444755 4.440179 6.730712 8.290245 2.506279 0.000000 8.812481 2.559394 4.143741 4.150448 4.844039 5.127534 2.674107 2.679835 5.003204 5.012441 6.233217 6.457425 2.120902 2.190289 6.905051 1.100239 6.368183 6.374231 6.955708 4.545110 5.054044 2.467791 4.820061 4.836625 6.928440 7.282531 3.106273 3.134084 0.000000 13.343653 9.278993 9.668162 3.413788 9.683410 10.770326 8.727391 4.660340 2.157008 3.887511 10.786983 11.772412 7.283448 5.110385 11.761447 6.527746 1.089176 3.408527 2.159220 8.987102 10.960642 5.475243 2.481744 4.976360 10.994703 12.660562 7.027871 4.670684 7.127274 0.000000 14.763170 9.666391 10.624581 3.414834 10.660328 11.870877 9.434359 4.638133 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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 1.21313 0.78927 1.04598 1.26409 1.36091 0.25416 0.45131 0.53774 0.01272 0.01971 0.02301 1.13244 0.85923 0.97270 0.84508 1.34455 1.08635 0.97417 0.44467 0.19063 0.33880 1.17433 0.81383 0.75638 0.43303 0.91323 0.86487 0.84439 -0.08902 -0.03853 -0.00420 1.17435 0.81392 0.75864 0.40245 0.90429 0.86350 0.84832 -0.10197 -0.05187 -0.02812 1.17436 0.81397 0.75443 0.54421 0.92881 0.84940 0.84766 0.16278 0.12676 0.17424 1.17438 0.81398 0.75592 0.54936 0.90146 0.87208 0.84486 0.04453 0.20468 0.21961 1.17450 0.81375 0.78893 0.34145 0.94487 0.87543 0.70170 0.08866 0.04739 0.18413 1.17440 0.81392 0.75920 0.54166 0.93406 0.93689 0.73865 0.02911 0.13186 0.25047 1.17437 0.81400 0.75371 0.53980 0.91977 0.85169 0.85450 0.16543 0.13940 0.19213 1.17437 0.81402 0.75335 0.54202 0.90096 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6.293863 1.279188 1.508366 6.348490 2.586053 2.505911 0.000000 10.927297 5.146572 6.309141 1.465868 6.714917 7.467791 4.961906 0.000000 12.217560 7.376192 8.002876 1.427852 8.008325 9.322676 6.893028 2.545841 0.000000 13.400684 7.499643 8.796753 1.426586 9.174164 9.935173 7.431322 2.488430 2.447693 0.000000 2.920587 4.874136 2.465173 9.256137 1.411614 2.826056 3.872850 8.113723 9.300536 10.562167 0.000000 2.925124 4.204908 2.466444 10.090475 2.831400 1.407854 3.818419 8.749656 10.460373 11.232161 2.462409 0.000000 7.187895 2.403694 2.581216 5.049554 3.033169 3.856041 1.479030 3.755424 5.467636 6.242202 4.444648 5.045467 0.000000 9.604969 4.294111 5.082221 2.550637 5.374513 6.326155 3.847670 1.379214 3.087134 3.799910 6.763282 7.545677 2.501012 0.000000 1.961205 5.048009 2.826118 10.254245 2.430716 2.426781 4.332873 9.014648 10.432418 11.497120 1.410049 1.412382 5.262362 7.714333 0.000000 8.544581 2.850594 3.849373 3.867489 4.411242 4.992436 2.487231 2.476848 4.529975 4.956061 5.822658 6.276101 1.378177 1.444134 6.605542 0.000000 13.517212 8.775303 9.389783 2.464758 9.337414 10.720672 8.299122 3.826216 1.407422 2.819437 10.596679 11.840972 6.868044 4.491839 11.767181 5.932920 0.000000 14.597708 8.882600 10.077844 2.470234 10.357333 11.260215 8.754497 3.793127 2.828127 1.409540 11.722078 12.530684 7.502581 5.012493 12.723176 6.267951 2.447181 0.000000 14.657341 9.455707 10.348346 2.855114 10.435978 11.621507 9.142581 4.320150 2.451385 2.445872 11.743477 12.814406 7.777448 5.296897 12.852201 6.685149 1.417347 1.414357 0.000000 5.073273 4.108110 2.195152 7.180934 1.093821 3.445621 2.845016 6.128835 7.157090 8.524978 2.153127 3.924897 2.716895 4.753814 3.411139 4.037075 8.444656 9.633992 9.604164 0.000000 5.107314 2.410332 2.161461 8.899740 3.424603 1.094866 2.655995 7.466190 9.531441 9.872572 3.920663 2.182191 4.129755 6.460842 3.429257 5.045722 10.938795 11.240244 11.730244 4.341238 0.000000 11.201378 4.911252 6.459591 2.179724 7.078919 7.473123 5.006587 1.100733 3.492675 2.637967 8.490528 8.822024 4.046325 2.120513 9.253459 2.669332 4.644468 4.046104 4.872131 6.639764 7.310172 0.000000 11.361325 7.031243 7.349087 2.191551 7.203156 8.718019 6.381008 2.792638 1.095431 3.446596 8.441266 9.774087 4.910416 2.806757 9.633616 4.205067 2.164959 3.923473 3.438032 6.288305 9.036773 3.871815 0.000000 13.514358 7.242507 8.801817 2.181376 9.342094 9.832531 7.362087 2.683066 3.441945 1.097095 10.749832 11.179367 6.329406 4.061885 11.576763 4.971330 3.916533 2.174381 3.439007 8.802952 9.649777 2.359416 4.355646 0.000000 3.020934 5.851298 3.456553 9.640274 2.180902 3.919508 4.763340 8.608415 9.525766 10.997283 1.093465 3.451557 5.096899 7.233243 2.179378 6.459490 10.755624 12.080529 11.976692 2.479616 5.014127 9.096684 8.591140 11.281361 0.000000 3.028493 4.847738 3.458358 11.021402 3.924980 2.179479 4.685257 9.647003 11.456728 12.114296 3.451591 1.093592 6.004944 8.491875 2.182022 7.171150 12.846689 13.439089 13.781647 5.018412 2.527753 9.638392 10.803913 11.996850 4.352470 0.000000 6.922754 3.374022 2.788366 5.217073 2.684135 4.197052 2.234233 4.120748 5.343760 6.534654 4.039195 5.176988 1.095592 2.748354 5.093535 2.139946 6.696595 7.683515 7.758729 2.009583 4.711091 4.653480 4.600385 6.793871 4.488396 6.219558 0.000000 9.427593 4.915304 5.206400 2.829848 5.200978 6.557249 4.208762 2.152752 2.819506 4.231929 6.520835 7.653235 2.736925 1.099048 7.618798 2.178204 4.187998 5.247459 5.235124 4.400733 6.864130 3.105588 2.173493 4.727050 6.833879 8.664647 2.526176 0.000000 8.938561 2.481899 4.152169 4.183178 4.999310 5.058861 2.652369 2.717378 5.114739 5.018404 6.384940 6.429923 2.116698 2.192491 6.977624 1.100442 6.477392 6.405388 7.036240 4.823969 4.871580 2.439975 4.985961 4.790494 7.140410 7.211657 3.093446 3.143952 0.000000 13.719898 9.453562 9.831412 3.454792 9.625979 11.204302 8.858691 4.713225 2.170950 3.915078 10.810755 12.246103 7.392813 5.167117 12.050229 6.605081 1.095640 3.439803 2.180182 8.664851 11.514267 5.616145 2.486706 5.012173 10.860015 13.283146 7.069116 4.657114 7.264172 0.000000 15.558567 9.625227 10.970695 3.459237 11.324834 12.103430 9.601387 4.661868 3.923518 2.174040 12.703962 13.405451 8.413294 5.953712 13.663177 7.129483 3.441796 1.095394 2.180063 10.639395 12.014182 4.718538 5.018866 2.501128 13.099224 14.281819 8.667121 6.277609 7.145380 4.347432 0.000000 15.656472 10.550299 11.408374 3.950539 11.451126 12.694859 10.223102 5.415520 3.442829 3.439666 12.737640 13.872796 8.844796 6.375537 13.874817 7.773156 2.183856 2.182051 1.095427 10.589975 12.818820 5.946088 4.339032 4.344977 12.927131 14.849581 8.784197 6.258185 8.131332 2.512453 2.514984 0.000000 1.1586198 0.0601743 0.0572036 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= 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 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= 7742 LenP2D= 24848. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 8.15D-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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -742.900890733152 -742.944830210688 -0.043939477535 -743.087422904166 -0.142592693478 -740.899111660361 2.188311243804 -742.970424009828 -2.071312349466 -743.172380160478 -0.201956150651 -743.184659477916 -0.012279317437 -743.188300708080 -0.003641230164 -743.188666873135 -0.000366165055 -743.188684853000 -0.000017979865 -743.188685808339 -0.000000955339 -743.188686295698 -0.000000487359 -743.188686306095 -0.000000010397 -743.188686309380 -0.000000003285 -743.188686309544 -0.000000000165 -743.188686309560 -0.000000000016 -743.188686310 16 7.314152032059e+02 -3.952128468864e+03 1.362759642193e+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= 939524096 MDV= 659617581 LenX= 659617581 LenY= 659570051 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. -1.46985949e+00 8.38944565e-01 8.52274665e-02 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 6 6 6 6 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 0.016058470 0.009034160 0.001974171 0.000604629 -0.081456466 -0.011927974 -0.009650068 -0.005765961 -0.003386630 0.011093247 -0.009091552 0.000468472 -0.005303323 0.005378317 0.002474994 0.002918669 -0.007305232 -0.004442248 0.000845502 0.070497405 0.009544084 -0.027832329 -0.005651255 0.002454145 0.003305868 0.007229646 -0.003810969 -0.003211785 -0.005967749 0.001966085 -0.001765593 0.007710021 0.008406598 0.006042741 -0.006681851 -0.007564255 0.024391502 0.006228306 0.001002762 0.033526036 -0.000866450 -0.005086940 0.000024038 0.000943640 0.000723140 -0.033842558 -0.002880516 0.000378469 0.000655573 0.008644153 -0.006790573 -0.007352830 -0.003846640 0.007416494 -0.010060278 0.004984894 0.000745448 -0.002153943 0.000997100 0.001542029 -0.000864836 -0.000728410 -0.000175159 0.004539047 -0.003038813 0.002894566 0.003239082 0.000233511 -0.003226253 0.001542386 -0.004008418 0.002669213 0.001260219 0.001533698 0.001314926 0.001999525 0.000439223 -0.000747784 -0.002755243 0.005632993 0.000669286 -0.002041928 0.003507878 0.000596767 0.003240435 0.000142445 0.000167475 -0.000917022 0.003247423 -0.002952592 -0.003206979 -0.001208949 0.002822845 -0.004328254 0.002113450 -0.000120593 0.081456466 0.013474559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.206354863158 -743.206523138873 -0.000168275715 -743.206522946204 0.000000192669 -743.206523163598 -0.000000217394 -743.206523907671 -0.000000744072 -743.206523936358 -0.000000028687 -743.206523936713 -0.000000000355 -743.206523936970 -0.000000000257 -743.206523936979 -0.000000000009 -743.206523937 9 7.304930773848e+02 -3.919269219135e+03 1.346869085773e+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= 939524096 MDV= 659617581 LenX= 659617581 LenY= 659570051 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743867 -9.985448 -9.975099 -9.935080 -9.931902 -9.931299 -9.931238 -9.930160 -9.929080 -9.928343 -9.925511 -9.923493 -9.923179 -9.922721 -9.922702 -9.922150 -9.921874 -9.915613 -0.936575 -0.809561 -0.796543 -0.759357 -0.755062 -0.718653 -0.699093 -0.692182 -0.690835 -0.667939 -0.607160 -0.574596 -0.570392 -0.561092 -0.539798 -0.516291 -0.498993 -0.479386 -0.463722 -0.438327 -0.434924 -0.426028 -0.415117 -0.413508 -0.397650 -0.394904 -0.389158 -0.374654 -0.370683 -0.368093 -0.351645 -0.351100 -0.340875 -0.332775 -0.329825 -0.321107 -0.315433 -0.311261 -0.305036 -0.280271 -0.260930 -0.258935 -0.247946 -0.242918 -0.227024 -0.203991 -0.202229 -0.123391 -0.079175 -0.057775 -0.053018 -0.052105 -0.036460 0.004052 0.031280 0.041256 0.052999 0.055910 0.075855 0.078180 0.092761 0.092920 0.102358 0.105800 0.116562 0.119608 0.123733 0.128313 0.147643 0.153177 0.161414 0.161951 0.172417 0.176251 0.191765 0.202586 0.206624 0.220902 0.222846 0.229212 0.247341 0.248037 0.259655 0.261690 0.270086 0.270821 0.277413 0.280162 0.284389 0.291742 0.298761 0.304530 0.313936 0.316457 0.321212 0.329306 0.332347 0.336647 0.337121 0.345507 0.348040 0.357709 0.359339 0.360206 0.371665 0.376251 0.376981 0.386934 0.388473 0.392941 0.398528 0.398887 0.404208 0.407056 0.412705 0.419279 0.424333 0.426298 0.432774 0.447327 0.449373 0.455188 0.469948 0.480717 0.481598 0.490134 0.496680 0.504950 0.511165 0.523813 0.536174 0.553437 0.577189 0.587345 0.597062 0.605568 0.607814 0.639374 0.646805 0.652848 0.666021 0.687677 0.716709 0.732336 0.741403 0.759620 0.776376 0.825749 0.835489 0.872761 0.887103 0.896157 0.905173 0.922292 0.935974 0.944236 0.947665 0.959929 0.973681 0.990066 1.009689 1.030492 1.041561 1.052800 1.073812 1.122664 1.136798 1.162895 1.178676 1.197676 1.227286 1.276488 1.296057 1.302776 1.382801 1.397721 1.435395 1.465769 1.477832 1.674700 7.541140 22.245710 22.357877 22.444833 22.476173 22.503021 22.537552 22.549758 22.560633 22.588608 22.626780 22.667719 22.679998 22.687038 22.736797 22.755123 22.767381 22.768292 41.554883 29.117500 15.955838 15.957287 15.954965 15.954209 15.954224 15.954543 15.953709 15.954595 15.954411 15.954355 15.955969 15.954364 15.954595 15.955941 15.954197 15.955815 15.953403 2.584692 1.368401 1.490880 1.073140 1.441679 1.584855 1.611175 1.550319 1.562742 1.634064 1.615317 1.537598 1.463562 1.464247 1.511459 1.272452 1.204195 1.100081 1.250942 1.292147 1.348838 1.381156 1.363262 1.295648 1.326190 1.242298 1.200933 1.527878 1.084428 1.584202 1.516791 0.932905 1.136701 1.320899 1.384537 1.482477 1.559378 1.371499 1.062422 0.978763 0.760735 1.218885 1.141857 1.134908 1.222038 1.350274 2.352771 1.566310 1.484454 1.390324 1.373982 1.435144 1.521244 1.602082 1.433228 0.297193 0.362574 0.353497 1.159189 1.164413 1.164353 1.624873 1.838108 1.246243 1.248618 1.187238 1.245394 1.180308 1.309650 1.295516 1.384699 1.256479 1.317117 1.242716 1.733836 1.057850 1.210297 1.073769 1.330743 1.341699 1.286236 1.849216 1.288205 1.406764 1.239462 1.188960 1.208159 1.288592 1.501299 1.335057 1.555963 1.319060 1.327851 1.602538 1.877947 1.535233 1.417776 1.370280 1.532430 1.585826 1.732803 1.658985 1.442061 1.483804 1.748945 1.615691 1.449932 1.792389 1.857575 2.059071 1.801015 1.491414 1.491582 1.938423 2.407312 2.211416 2.154297 1.475666 2.081186 1.996037 1.887169 1.160407 1.441183 1.994474 1.543761 1.541598 2.072301 1.514267 2.427212 2.183153 2.109001 2.460482 2.725016 2.597041 2.384085 2.936024 3.190005 2.139468 2.177194 2.386520 2.311653 2.279943 2.240400 2.384432 2.522671 1.965544 2.669573 2.551368 2.419591 2.930670 2.687303 2.821006 2.918538 2.884412 2.741573 2.911904 3.017849 2.888341 2.967349 2.846225 2.997162 3.043496 2.941481 2.918604 2.919522 2.583484 2.913046 2.606729 2.612110 2.752922 2.679087 2.682752 2.722934 2.704921 2.858797 2.764807 2.878663 2.880536 2.874981 5.160539 3.376911 57.408450 57.407547 57.404522 57.409033 57.407434 57.405490 57.407446 57.402518 57.397693 57.395963 57.396521 57.391506 57.394544 57.396687 57.389141 57.384914 57.382450 105.844429 7.304930773848D+02 PT3019S Mon Mar 5 22:02:33 2018 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 C C C C 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 0.027981 -0.188619 0.331701 0.416514 -0.376623 -0.380860 0.039181 -0.310238 -0.404789 -0.402335 -0.189586 -0.180704 -0.343391 -0.212431 -0.224584 -0.144097 -0.235189 -0.229479 -0.237886 0.261166 0.272734 0.238134 0.251808 0.245355 0.254646 0.256303 0.251265 0.247574 0.262947 0.233309 0.233737 0.236457 0.00000 -9.93130 -9.93124 -9.93016 -9.92908 -9.92834 -9.92551 -9.92349 -9.92318 -9.92272 -9.92270 -9.92215 -9.92187 -9.91561 -0.93658 -0.80956 -0.79654 -0.75936 -0.75506 -0.71865 -0.69909 -0.69218 -0.69084 -0.66794 -0.60716 -0.57460 -0.57039 -0.56109 -0.53980 -0.51629 -0.49899 -0.47939 -0.46372 -0.43833 -0.43492 -0.42603 -0.41512 -0.41351 -0.39765 -0.39490 -0.38916 -0.37465 -0.37068 -0.36809 -0.35165 -0.35110 -0.34088 -0.33278 -0.32982 -0.32111 -0.31543 -0.31126 -0.30504 -0.28027 -0.26093 -0.25893 -0.24795 -0.24292 -0.22702 -0.20399 -0.20223 -0.12339 -0.07918 -0.05777 -0.05302 -0.05210 -0.03646 0.00405 0.03128 0.04126 0.05300 0.05591 0.07585 0.07818 0.09276 0.09292 0.10236 0.10580 0.11656 0.11961 0.12373 0.12831 0.14764 0.15318 0.16141 0.16195 0.17242 0.17625 0.19176 0.20259 0.20662 0.22090 0.22285 0.22921 0.24734 0.24804 0.25966 0.26169 0.27009 0.27082 0.27741 0.28016 0.28439 0.29174 0.29876 0.30453 0.31394 0.31646 0.32121 0.32931 0.33235 0.33665 0.33712 0.34551 0.34804 0.35771 0.35934 0.36021 0.37166 0.37625 0.37698 0.38693 0.38847 0.39294 0.39853 0.39889 0.40421 0.40706 0.41271 0.41928 0.42433 0.42630 0.43277 0.44733 0.44937 0.45519 0.46995 0.48072 0.48160 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.21453 0.78493 1.00146 1.30455 1.35276 0.23055 0.48127 0.55378 0.01166 0.02455 0.01998 1.13254 0.85917 0.97416 0.86956 1.34006 1.04503 0.97768 0.47164 0.21901 0.36523 1.17438 0.81383 0.75460 0.47085 0.91087 0.91291 0.77429 -0.09878 -0.25540 0.23215 1.17438 0.81394 0.75827 0.41700 0.91353 0.91670 0.76946 -0.14047 -0.31563 0.21096 1.17439 0.81398 0.75445 0.55752 0.93207 0.92713 0.74747 0.11634 0.06849 0.23905 1.17440 0.81399 0.75663 0.56169 0.90897 0.96739 0.72642 0.02345 0.19998 0.21358 1.17458 0.81377 0.78643 0.36447 0.93326 0.85737 0.69177 0.04433 0.05183 0.18529 1.17444 0.81391 0.76006 0.55621 0.92557 0.93762 0.72556 0.00699 0.15955 0.24579 1.17438 0.81401 0.75237 0.56003 0.93630 0.91871 0.75420 0.13480 0.09748 0.23951 1.17441 0.81402 0.75446 0.55554 0.91920 0.93622 0.74829 0.05638 0.18289 0.24775 1.17438 0.81404 0.75339 0.53022 0.89889 0.94716 0.77134 -0.08392 0.16987 0.22522 1.17439 0.81406 0.75458 0.53518 0.94662 0.90378 0.76574 0.09252 -0.01871 0.22534 1.17437 0.81395 0.75252 0.54094 0.91384 0.92706 0.77561 0.03086 0.11493 0.27916 1.17438 0.81400 0.75484 0.51985 0.92254 0.93079 0.75985 0.01726 0.08023 0.23843 1.17457 0.81397 0.75271 0.66406 0.78810 0.92101 0.80380 -0.00563 0.03159 0.26763 1.17447 0.81392 0.76425 0.53219 0.92943 0.95728 0.69643 -0.00587 0.09328 0.20088 1.17442 0.81411 0.75512 0.53051 0.91299 0.94160 0.74960 -0.03538 0.14888 0.24394 1.17441 0.81413 0.75479 0.53407 0.93321 0.92247 0.75024 0.09428 0.01685 0.24161 1.17443 0.81415 0.75769 0.53384 0.93703 0.91522 0.74345 0.12197 -0.00242 0.24062 0.51751 0.25592 0.50757 0.20495 0.51471 0.25585 0.51757 0.25652 0.51547 0.25098 0.51236 0.23544 0.51194 0.23325 0.51729 0.27363 0.51646 0.26151 0.50823 0.22480 0.51558 0.25436 0.51554 0.25225 0.51520 0.25055 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 C C C C 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 0.019972 -0.254080 0.310306 0.481863 -0.330899 -0.346509 0.096897 -0.305723 -0.381806 -0.389178 -0.200581 -0.193493 -0.323244 -0.212182 -0.211797 -0.156256 -0.235772 -0.236060 -0.235994 0.226566 0.287476 0.229446 0.225911 0.233548 0.252193 0.254808 0.209084 0.222024 0.266968 0.230056 0.232210 0.234245 0.00000 -1.71890166e+00 9.94350955e-01 2.39954000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3690 2.5274 0.0610 5.0477 -108.1363 -113.9365 -128.4125 -0.0796 -0.1305 0.2776 8.6921 2.8920 -11.5841 -0.0796 -0.1305 0.2776 -442.9593 -17.1405 1.7557 -101.1875 -47.7047 0.4890 -59.4543 -18.9132 1.4398 0.3188 -16653.3096 -1165.5131 -149.2752 -640.8141 5.9913 -280.4972 -8.2831 24.9577 -10.5473 -2875.5052 -3231.8693 -239.0037 8.7490 7.6973 -101.6962 0 -743.2065239 7.467E-9 1.484E-5 6.4623637,2.1501121,-8.6124758,-0.0591982,-0.0969989,0.2064203 C01 [X(C17H13Br1O1)] -1.7189017 0.994351 0.0239954 @ -0.000010905 -0.000002257 0.000000607 -0.000000421 -0.000060446 -0.000000467 -0.000010919 -0.000017855 0.000000001 0.000003005 0.000003792 0.000000592 0.000002638 0.000014365 0.000001000 0.000022127 -0.000000251 0.000001023 0.000011642 0.000094956 -0.000003214 0.000027352 0.000008995 0.000006478 -0.000001543 -0.000007813 -0.000003832 -0.000006197 -0.000001859 -0.000002842 -0.000013549 -0.000011471 0.000001451 -0.000020790 0.000000971 0.000000712 -0.000006206 -0.000020767 0.000000493 -0.000047353 -0.000000781 0.000002139 0.000024693 0.000015717 -0.000001713 0.000030687 -0.000014808 -0.000004102 0.000005898 -0.000000674 0.000001660 -0.000000965 0.000000172 0.000002366 -0.000005218 -0.000005612 -0.000001669 -0.000001164 -0.000001436 0.000002427 -0.000004870 0.000000252 -0.000001270 -0.000001572 -0.000001502 -0.000004726 -0.000003164 0.000000531 0.000001437 0.000002354 -0.000001245 -0.000001205 0.000000353 0.000003224 0.000001713 0.000000880 0.000000951 0.000001372 -0.000003027 0.000004613 0.000000481 0.000013320 -0.000000264 -0.000000817 -0.000006851 0.000004666 0.000000373 -0.000003964 -0.000001938 0.000001128 0.000001924 -0.000002446 -0.000001410 0.000001804 0.000000220 -0.000000186 300.0852999999998 AuxInfo=1/0/N:19,17,18,14,16,9,10,8,13,5,6,11,12,4,3,15,7,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4;s4;s4;s5;s6;s7;s8;s1s11s12;s13s14;s9;s10;s17s18;s5;s6;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264850 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.0852999999998 0 1 AuxInfo=1/0/N:19,17,18,14,16,9,10,8,13,5,6,11,12,4,3,15,7,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4;s4;s4;s5;s6;s7;s8;s1s11s12;s13s14;s9;s10;s17s18;s5;s6;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17539.inp" -scrdir="/scratch/" chk=000264850-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 000264850 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 12 12 12 12 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 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 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 0 0 0 0 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| 0.000151 0.000039 0.074712 0.025804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.910258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.7005577790 217 503 217 65 65 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 0 300.0852999999998 AuxInfo=1/0/N:19,17,18,14,16,9,10,8,13,5,6,11,12,4,3,15,7,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4;s4;s4;s5;s6;s7;s8;s1s11s12;s13s14;s9;s10;s17s18;s5;s6;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.966859 0.000000 4.787320 2.409155 0.000000 12.127744 6.603638 7.629921 0.000000 4.241091 3.720141 1.420764 7.887737 0.000000 4.239417 2.797160 1.421463 8.847334 2.442473 0.000000 6.293863 1.279188 1.508366 6.348489 2.586054 2.505912 0.000000 10.927296 5.146572 6.309140 1.465868 6.714917 7.467790 4.961905 0.000000 12.217560 7.376192 8.002876 1.427852 8.008326 9.322677 6.893028 2.545841 0.000000 13.400684 7.499644 8.796753 1.426586 9.174165 9.935173 7.431321 2.488430 2.447693 0.000000 2.920586 4.874136 2.465173 9.256137 1.411613 2.826055 3.872850 8.113723 9.300536 10.562167 0.000000 2.925124 4.204907 2.466444 10.090475 2.831400 1.407853 3.818419 8.749655 10.460373 11.232161 2.462409 0.000000 7.187895 2.403695 2.581216 5.049554 3.033170 3.856041 1.479029 3.755424 5.467636 6.242202 4.444649 5.045467 0.000000 9.604969 4.294111 5.082221 2.550637 5.374514 6.326155 3.847669 1.379214 3.087135 3.799911 6.763282 7.545676 2.501011 0.000000 1.961205 5.048009 2.826118 10.254244 2.430715 2.426780 4.332873 9.014648 10.432418 11.497120 1.410049 1.412382 5.262362 7.714332 0.000000 8.544580 2.850594 3.849372 3.867490 4.411242 4.992436 2.487230 2.476848 4.529975 4.956062 5.822658 6.276100 1.378176 1.444134 6.605541 0.000000 13.517211 8.775303 9.389783 2.464758 9.337414 10.720672 8.299122 3.826216 1.407421 2.819437 10.596679 11.840971 6.868044 4.491839 11.767181 5.932920 0.000000 14.597707 8.882600 10.077843 2.470233 10.357333 11.260215 8.754497 3.793128 2.828126 1.409540 11.722077 12.530684 7.502581 5.012493 12.723176 6.267952 2.447181 0.000000 14.657341 9.455707 10.348345 2.855115 10.435978 11.621507 9.142580 4.320150 2.451385 2.445872 11.743477 12.814406 7.777448 5.296898 12.852200 6.685150 1.417347 1.414358 0.000000 5.073273 4.108111 2.195152 7.180934 1.093821 3.445621 2.845017 6.128835 7.157090 8.524978 2.153127 3.924897 2.716895 4.753814 3.411139 4.037075 8.444655 9.633991 9.604164 0.000000 5.107314 2.410332 2.161461 8.899740 3.424603 1.094866 2.655995 7.466189 9.531441 9.872572 3.920663 2.182190 4.129755 6.460841 3.429256 5.045722 10.938795 11.240244 11.730244 4.341238 0.000000 11.201377 4.911253 6.459591 2.179723 7.078919 7.473123 5.006586 1.100732 3.492674 2.637967 8.490527 8.822024 4.046325 2.120513 9.253458 2.669332 4.644467 4.046103 4.872131 6.639764 7.310172 0.000000 11.361325 7.031244 7.349087 2.191551 7.203157 8.718019 6.381009 2.792638 1.095432 3.446596 8.441266 9.774087 4.910417 2.806757 9.633616 4.205067 2.164959 3.923473 3.438032 6.288305 9.036773 3.871815 0.000000 13.514357 7.242507 8.801816 2.181376 9.342094 9.832531 7.362086 2.683065 3.441944 1.097095 10.749832 11.179367 6.329405 4.061884 11.576762 4.971330 3.916532 2.174381 3.439007 8.802952 9.649776 2.359416 4.355646 0.000000 3.020933 5.851298 3.456554 9.640274 2.180902 3.919508 4.763341 8.608415 9.525767 10.997284 1.093465 3.451557 5.096900 7.233242 2.179379 6.459490 10.755624 12.080529 11.976692 2.479616 5.014127 9.096684 8.591140 11.281360 0.000000 3.028493 4.847738 3.458358 11.021402 3.924981 2.179479 4.685258 9.647003 11.456729 12.114296 3.451591 1.093592 6.004945 8.491875 2.182022 7.171150 12.846690 13.439089 13.781647 5.018412 2.527753 9.638393 10.803913 11.996850 4.352470 0.000000 6.922754 3.374023 2.788366 5.217073 2.684135 4.197052 2.234233 4.120748 5.343760 6.534654 4.039195 5.176988 1.095592 2.748353 5.093535 2.139946 6.696594 7.683515 7.758728 2.009583 4.711091 4.653479 4.600385 6.793870 4.488396 6.219559 0.000000 9.427593 4.915305 5.206400 2.829848 5.200978 6.557249 4.208762 2.152752 2.819506 4.231929 6.520835 7.653235 2.736926 1.099048 7.618798 2.178204 4.187998 5.247458 5.235124 4.400734 6.864130 3.105588 2.173493 4.727049 6.833880 8.664648 2.526176 0.000000 8.938560 2.481899 4.152169 4.183178 4.999310 5.058861 2.652369 2.717378 5.114740 5.018404 6.384940 6.429923 2.116698 2.192491 6.977624 1.100443 6.477393 6.405388 7.036240 4.823970 4.871580 2.439975 4.985962 4.790494 7.140411 7.211657 3.093446 3.143953 0.000000 13.719897 9.453563 9.831412 3.454792 9.625980 11.204302 8.858690 4.713225 2.170950 3.915078 10.810756 12.246103 7.392813 5.167117 12.050229 6.605082 1.095640 3.439803 2.180181 8.664851 11.514267 5.616144 2.486706 5.012172 10.860015 13.283146 7.069116 4.657114 7.264173 0.000000 15.558567 9.625228 10.970696 3.459237 11.324835 12.103431 9.601387 4.661869 3.923518 2.174040 12.703963 13.405452 8.413294 5.953713 13.663177 7.129484 3.441796 1.095395 2.180063 10.639395 12.014182 4.718538 5.018866 2.501129 13.099224 14.281819 8.667121 6.277609 7.145381 4.347432 0.000000 15.656471 10.550299 11.408373 3.950539 11.451126 12.694859 10.223101 5.415520 3.442828 3.439666 12.737639 13.872796 8.844795 6.375537 13.874816 7.773156 2.183855 2.182051 1.095427 10.589975 12.818820 5.946087 4.339032 4.344977 12.927131 14.849581 8.784197 6.258185 8.131333 2.512453 2.514985 0.000000 C17H13BrO 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 0 300.0852999999998 AuxInfo=1/0/N:19,17,18,14,16,9,10,8,13,5,6,11,12,4,3,15,7,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s2s3;s4;s4;s4;s5;s6;s7;s8;s1s11s12;s13s14;s9;s10;s17s18;s5;s6;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1586198 0.0601743 0.0572036 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= 7742 LenP2D= 24848. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 8.15D-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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -742.933210720203 -742.303409028128 0.629801692075 -742.897321295609 -0.593912267481 -743.163385501589 -0.266064205980 -743.175321334828 -0.011935833239 -743.204367357946 -0.029046023118 -743.206049506117 -0.001682148172 -743.206467880628 -0.000418374511 -743.206490317648 -0.000022437019 -743.206492757800 -0.000002440152 -743.206492937667 -0.000000179867 -743.206492973567 -0.000000035900 -743.206493011712 -0.000000038145 -743.206493065595 -0.000000053883 -743.206493080642 -0.000000015047 -743.206493081301 -0.000000000659 -743.206493081440 -0.000000000139 -743.206493081414 0.000000000026 -743.206493081 18 7.304930757658e+02 -3.919269357085e+03 1.346869230459e+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= 939524096 MDV= 659617225 LenX= 659617225 LenY= 659569695 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= 939523555 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284933809. 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. 97 vectors produced by pass 0 Test12= 9.98D-15 1.01D-09 XBig12= 2.44D+03 4.32D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.98D-15 1.01D-09 XBig12= 5.14D+02 6.04D+00. 96 vectors produced by pass 2 Test12= 9.98D-15 1.01D-09 XBig12= 2.18D+00 2.49D-01. 96 vectors produced by pass 3 Test12= 9.98D-15 1.01D-09 XBig12= 1.33D-03 3.61D-03. 79 vectors produced by pass 4 Test12= 9.98D-15 1.01D-09 XBig12= 2.94D-07 5.27D-05. 18 vectors produced by pass 5 Test12= 9.98D-15 1.01D-09 XBig12= 1.59D-11 3.23D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.01D-09 XBig12= 2.00D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 584.596 14.628 197.679 0.353 -0.054 73.837 1066.602 36.511 444.095 1.223 -0.112 107.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1879.600S Mon Mar 5 22:10:26 2018 -18.74386 -9.98545 -9.97510 -9.93508 -9.93190 -9.93130 -9.93124 -9.93016 -9.92908 -9.92834 -9.92551 -9.92350 -9.92318 -9.92272 -9.92270 -9.92215 -9.92187 -9.91561 -0.93657 -0.80956 -0.79655 -0.75936 -0.75506 -0.71865 -0.69909 -0.69218 -0.69084 -0.66794 -0.60716 -0.57460 -0.57039 -0.56109 -0.53980 -0.51629 -0.49899 -0.47939 -0.46372 -0.43833 -0.43492 -0.42603 -0.41512 -0.41351 -0.39765 -0.39490 -0.38916 -0.37465 -0.37069 -0.36809 -0.35164 -0.35110 -0.34088 -0.33277 -0.32982 -0.32111 -0.31543 -0.31126 -0.30504 -0.28027 -0.26091 -0.25893 -0.24794 -0.24292 -0.22702 -0.20399 -0.20222 -0.12339 -0.07917 -0.05778 -0.05302 -0.05211 -0.03646 0.00405 0.03128 0.04124 0.05300 0.05590 0.07586 0.07818 0.09276 0.09292 0.10236 0.10580 0.11656 0.11961 0.12374 0.12831 0.14765 0.15318 0.16141 0.16195 0.17241 0.17625 0.19177 0.20258 0.20662 0.22091 0.22285 0.22921 0.24736 0.24804 0.25965 0.26169 0.27010 0.27082 0.27741 0.28016 0.28440 0.29175 0.29876 0.30451 0.31393 0.31645 0.32121 0.32929 0.33235 0.33665 0.33708 0.34550 0.34803 0.35769 0.35933 0.36021 0.37166 0.37624 0.37698 0.38693 0.38847 0.39293 0.39851 0.39890 0.40421 0.40704 0.41270 0.41928 0.42432 0.42630 0.43277 0.44732 0.44937 0.45519 0.46994 0.48069 0.48160 0.49014 0.49666 0.50495 0.51116 0.52381 0.53617 0.55342 0.57718 0.58735 0.59706 0.60557 0.60782 0.63937 0.64680 0.65284 0.66606 0.68769 0.71671 0.73234 0.74140 0.75963 0.77637 0.82576 0.83551 0.87277 0.88711 0.89616 0.90518 0.92231 0.93598 0.94422 0.94764 0.95993 0.97370 0.99005 1.00969 1.03049 1.04156 1.05280 1.07382 1.12267 1.13679 1.16289 1.17867 1.19767 1.22728 1.27649 1.29604 1.30277 1.38280 1.39772 1.43540 1.46577 1.47783 1.67470 7.54120 22.24571 22.35788 22.44484 22.47617 22.50302 22.53755 22.54976 22.56063 22.58861 22.62678 22.66772 22.68000 22.68704 22.73680 22.75512 22.76738 22.76829 41.55489 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 C C C C 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 0.019987 -0.254091 0.310134 0.481897 -0.330856 -0.346361 0.096894 -0.305726 -0.381880 -0.389165 -0.200652 -0.193502 -0.323255 -0.212169 -0.211736 -0.156220 -0.235750 -0.236071 -0.235989 0.226575 0.287443 0.229443 0.225919 0.233546 0.252206 0.254808 0.209090 0.222019 0.266947 0.230051 0.232220 0.234246 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 C C C C C C C C C C C C C C C C C 0.019987 -0.254091 0.310134 0.481897 -0.104281 -0.058919 0.096894 -0.076283 -0.155960 -0.155619 0.051553 0.061306 -0.114165 0.009849 -0.211736 0.110727 -0.005698 -0.003852 -0.001743 0.00000 -1.65098824e+00 -1.10372680e+00 2.11838168e-03 5.84596060e+02 1.46277731e+01 1.97678911e+02 3.53071498e-01 -5.41301364e-02 7.38367666e+01 -4.2663 -3.1581 -0.0007 0.0004 0.0004 3.3950 13.9339 20.2297 27.4752 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 13.7294 20.2203 27.4234 55.6897 67.5509 96.6584 102.5766 146.6679 185.1929 185.8766 228.5852 262.7314 280.2250 295.8431 328.8494 347.6154 402.6164 404.4006 437.9058 473.2150 475.7328 509.0486 515.9492 612.7010 615.7602 621.1840 668.6722 687.4872 692.8405 734.7064 769.4436 822.0043 826.7614 839.0945 841.9555 848.0183 869.7694 903.1731 929.3955 955.2415 962.0265 980.5347 987.5155 991.9900 998.9451 1001.2909 1023.9835 1025.5004 1030.6430 1059.4459 1083.4430 1110.9299 1172.2174 1175.7181 1186.2203 1191.9259 1208.2863 1234.5549 1260.9430 1280.6498 1299.7574 1308.4143 1330.9044 1349.7596 1368.9216 1389.0786 1393.1191 1441.3616 1469.3738 1484.1338 1506.5410 1573.4552 1578.3903 1588.6182 1603.1969 1610.5244 1631.5691 3088.6488 3095.8796 3108.4606 3122.7664 3129.8053 3137.1720 3141.9993 3152.9824 3153.7666 3155.1138 3168.1875 3172.2141 3176.3231 3.5485 4.8432 7.3894 6.1033 4.9202 4.3486 6.0416 9.0974 3.5374 6.0846 3.0759 9.7907 4.1629 5.1670 3.0437 5.4239 2.7709 2.8345 6.1007 5.8900 3.4101 2.7737 4.4459 5.8296 6.2409 7.1311 3.7615 6.8426 1.7083 2.6303 1.7807 5.1859 1.3800 5.0207 1.4387 1.3054 1.8473 1.6002 1.6424 1.3239 1.3333 1.3954 6.1607 5.0956 1.3316 1.3608 1.1396 2.3253 3.1823 2.5220 1.6533 1.4038 1.8398 1.2684 1.1531 1.1215 1.3251 2.3534 1.8312 1.4655 1.5162 1.4742 1.4668 1.7949 4.2694 5.5242 3.8425 2.3230 2.3474 2.2978 9.6434 7.4187 5.5827 6.0052 5.6645 5.5583 5.3545 1.0915 1.0908 1.0882 1.0873 1.0861 1.0899 1.0912 1.0962 1.0885 1.0872 1.1016 1.0961 1.0971 0.0004 0.0012 0.0033 0.0112 0.0132 0.0239 0.0375 0.1153 0.0715 0.1239 0.0947 0.3982 0.1926 0.2664 0.1939 0.3862 0.2646 0.2731 0.6893 0.7771 0.4547 0.4235 0.6973 1.2894 1.3942 1.6212 0.9909 1.9055 0.4831 0.8365 0.6211 2.0645 0.5558 2.0828 0.6009 0.5531 0.8234 0.7691 0.8359 0.7118 0.7270 0.7905 3.5397 2.9543 0.7829 0.8038 0.7040 1.4408 1.9916 1.6679 1.1435 1.0208 1.4894 1.0330 0.9560 0.9387 1.1398 2.1134 1.7154 1.4161 1.5092 1.4870 1.5307 1.9267 4.7138 6.2802 4.3938 2.8434 2.9861 2.9820 12.8956 10.8215 8.1946 8.9293 8.5779 8.4943 8.3981 6.1347 6.1597 6.1953 6.2469 6.2686 6.3200 6.3471 6.4207 6.3786 6.3766 6.5145 6.4989 6.5216 0.0090 0.0226 0.0316 0.0141 2.6719 0.1656 0.2567 0.9067 0.8427 1.7105 2.6657 1.3922 0.1265 5.2556 0.1358 37.2619 0.0031 0.0035 0.1648 22.8960 18.2860 7.1545 1.7260 4.7748 0.6488 3.6473 12.6148 3.6742 53.9242 21.6364 31.4333 37.3685 20.8090 28.5519 31.8704 24.3202 3.7528 5.2188 0.3234 4.8991 5.1302 0.1612 0.9611 147.9999 1.1212 0.8634 90.9416 24.7236 70.6269 79.4655 8.5435 23.5116 89.0558 35.2575 43.4004 3.5243 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