Gaussian 09 GINC-KIMIK2028 CBGUSER 000293161 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 294.0808999999999 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3711.inp" -scrdir="/scratch/" chk=000293161.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 000293161 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 2 3 3 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 6 11 7 26 8 19 8 9 10 17 18 20 21 22 23 24 25 12 13 14 27 15 28 16 29 16 30 1.9121 1.4509 1.4525 1.7209 1.7342 1.4485 0.9729 1.4815 1.0378 1.5556 1.5239 1.53 1.1149 1.1171 1.0942 1.0992 1.1035 1.0973 1.0954 1.0954 1.3983 1.3973 1.3985 1.0982 1.3996 1.0954 1.3972 1.0912 1.3965 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 5 5 6 7 2 2 8 3 3 3 8 8 9 6 6 6 7 7 17 7 7 7 20 20 21 7 7 7 23 23 24 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 11 6 11 11 26 8 19 19 8 9 10 9 10 10 7 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 119.6416 107.1807 109.8987 107.8877 108.388 102.465 111.3734 116.7052 116.7865 109.2807 102.3406 109.53 108.4806 113.4575 110.4992 112.0019 113.6484 110.7347 106.8253 109.856 108.6811 106.804 112.5943 111.8586 111.9849 106.82 106.6477 106.5371 111.1102 111.7703 111.7521 106.7311 108.0674 107.1617 119.5508 120.0242 120.4228 120.1106 120.1694 119.7186 120.0617 120.4678 119.4696 118.7941 120.1653 121.0405 118.8275 120.1349 121.0376 119.101 119.1169 121.782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 11 11 4 4 5 5 6 6 26 26 26 2 2 2 19 19 19 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 13 13 2 2 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 19 8 19 8 19 12 13 12 13 12 13 8 9 10 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 14 24.747 156.6616 -105.3255 26.589 140.418 -87.6674 -139.4513 40.0117 -7.028 172.4351 106.8616 -73.6754 -170.699 -50.0377 72.4875 88.8065 -35.4047 -151.3442 -46.464 -170.6751 73.3854 54.3479 179.0327 -64.4435 -63.5549 61.13 177.6538 169.7019 -65.6132 50.9106 76.9199 -162.7726 -43.255 -169.432 -49.1245 70.3931 -43.483 76.8245 -163.6579 51.1569 -67.9523 171.9525 -60.2834 -179.3926 60.5122 172.1684 53.0592 -67.036 179.8238 0.2447 0.363 -179.2161 -179.8479 -0.2003 -0.3895 179.258 -0.0737 -179.9582 179.5073 -0.3772 0.1263 -179.9725 -179.5248 0.3764 179.8762 -0.1918 -0.2404 179.6916 -179.9025 0.1656 0.1973 -179.7347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 8128 NPrTT= 39983 LenC2= 7369 LenP2D= 23616. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 7.59D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00404 0.00449 0.00556 0.00988 0.01088 0.01354 0.01788 0.02102 0.02106 0.02113 0.02114 0.02117 0.02120 0.02126 0.02131 0.02295 0.04391 0.04715 0.05266 0.05560 0.05583 0.05639 0.05674 0.06662 0.07338 0.09834 0.10289 0.10549 0.11222 0.12492 0.13407 0.15147 0.15782 0.15941 0.15985 0.16000 0.16000 0.16001 0.16022 0.16080 0.16120 0.16332 0.16471 0.16740 0.17341 0.18373 0.18580 0.21149 0.22002 0.23427 0.24479 0.24995 0.25001 0.25091 0.26902 0.29018 0.29531 0.30256 0.31930 0.32218 0.32480 0.33551 0.33864 0.33900 0.34072 0.34194 0.34270 0.34349 0.34636 0.34678 0.34971 0.39301 0.41394 0.41866 0.41944 0.42062 0.45380 0.45944 0.46111 0.48400 0.48772 0.52878 0.94943 RFO step: Lambda=-5.89953007D-07. 1 2 3 0.00233113 0.00000281 0.00000000 0.00000158 0.00000021 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.70114 3.08458 3.09332 3.54178 3.55532 2.82530 1.87076 2.80265 1.97110 2.93555 2.91487 2.91328 2.08919 2.09141 2.09274 2.08688 2.08793 2.08637 2.08945 2.08991 2.65103 2.65272 2.67173 2.06872 2.66950 2.06766 2.66723 2.06565 2.67012 2.06573 2.12289 1.84469 1.88532 1.94981 1.86044 1.76785 1.90330 1.98567 1.85866 1.91588 1.78922 1.91386 1.91350 1.97377 1.91357 1.95273 1.99915 1.89959 1.83977 1.92998 1.90003 1.89067 1.92427 1.93728 1.94965 1.88158 1.88571 1.88306 1.92472 1.93547 1.93707 1.88986 1.89613 1.87909 2.05642 2.06853 2.15788 2.06200 2.10051 2.12041 2.06133 2.10857 2.11313 2.07686 2.10008 2.10624 2.07754 2.10000 2.10565 2.07670 2.07581 2.13065 0.49078 2.60365 -1.85303 0.25984 2.45546 -1.71485 -2.56121 0.55270 -0.25289 2.86102 1.78826 -1.38101 -2.93986 -0.83870 1.31165 1.58616 -0.58397 -2.60890 -0.49442 -2.66454 1.59371 0.80599 2.95990 -1.24814 -1.25318 0.90073 2.97587 2.83761 -1.29167 0.78348 1.15603 -3.04340 -0.94094 3.14097 -1.05846 1.04401 -0.97102 1.11274 -3.06798 0.89910 -1.19413 3.00124 -1.05243 3.13752 1.04970 3.02636 0.93313 -1.15470 3.12376 0.00604 0.01138 -3.10634 -3.12289 0.00048 -0.01071 3.11266 -0.00071 -3.13964 3.11672 -0.02221 -0.00061 3.14048 -3.12393 0.01716 3.13885 -0.01033 -0.00541 3.12859 -3.13817 0.01101 0.00393 -3.13008 0.00004 0.00012 -0.00009 0.00007 0.00026 0.00015 -0.00005 -0.00008 0.00015 0.00004 -0.00014 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 0.00005 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00013 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00004 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00009 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 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 -0.00023 -0.00007 -0.00014 0.00041 0.00019 -0.00004 0.00001 -0.00018 -0.00014 0.00004 0.00006 -0.00006 0.00005 0.00006 -0.00009 -0.00002 -0.00005 -0.00005 -0.00010 -0.00003 -0.00009 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 0.00008 0.00000 0.00003 -0.00006 -0.00006 0.00000 -0.00007 -0.00011 -0.00014 0.00013 0.00005 -0.00005 -0.00016 0.00015 0.00001 0.00000 0.00040 0.00005 -0.00012 -0.00011 -0.00019 -0.00006 0.00009 0.00002 -0.00005 0.00005 0.00001 -0.00012 -0.00006 0.00006 -0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00005 0.00009 -0.00004 0.00007 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00007 0.00008 0.00009 0.00002 0.00003 0.00011 0.00012 -0.00060 -0.00055 -0.00053 -0.00048 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-0.00010 -0.00016 0.00010 -0.00004 0.00012 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00038 0.00012 -0.00006 -0.00040 0.00007 -0.00021 0.00061 -0.00044 -0.00085 -0.00032 0.00044 0.00004 -0.00012 0.00011 -0.00006 -0.00036 0.00072 0.00003 -0.00014 0.00033 -0.00045 -0.00058 -0.00007 0.00026 -0.00009 0.00002 0.00004 -0.00016 0.00030 -0.00037 0.00024 -0.00023 0.00006 -0.00002 -0.00016 -0.00029 0.00045 -0.00029 0.00030 -0.00001 -0.00026 0.00007 0.00019 0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00081 -0.00044 0.00052 -0.00073 0.00070 -0.00055 -0.00310 -0.00306 -0.00261 -0.00258 -0.00312 -0.00308 -0.00018 0.00021 -0.00029 -0.00157 -0.00254 -0.00181 0.00002 -0.00095 -0.00022 0.00142 0.00225 0.00146 0.00105 0.00188 0.00110 0.00148 0.00232 0.00153 0.00020 0.00034 0.00025 0.00083 0.00097 0.00088 0.00056 0.00070 0.00061 0.00262 0.00294 0.00305 0.00219 0.00251 0.00262 0.00235 0.00267 0.00278 0.00011 0.00027 0.00009 0.00024 -0.00008 -0.00011 -0.00005 -0.00008 -0.00002 -0.00004 -0.00017 -0.00019 -0.00006 0.00000 -0.00002 0.00003 -0.00006 -0.00008 -0.00003 -0.00006 0.00010 0.00012 0.00004 0.00007 3.70114 3.08473 3.09318 3.54349 3.55638 2.82565 1.87070 2.80234 1.97138 2.93571 2.91451 2.91302 2.08924 2.09147 2.09267 2.08693 2.08798 2.08639 2.08948 2.08988 2.65093 2.65256 2.67183 2.06868 2.66962 2.06763 2.66727 2.06566 2.67012 2.06575 2.12327 1.84481 1.88527 1.94942 1.86051 1.76763 1.90391 1.98523 1.85781 1.91557 1.78966 1.91390 1.91338 1.97389 1.91352 1.95237 1.99987 1.89962 1.83963 1.93031 1.89958 1.89010 1.92420 1.93754 1.94956 1.88159 1.88575 1.88289 1.92502 1.93510 1.93731 1.88963 1.89619 1.87907 2.05626 2.06824 2.15833 2.06171 2.10081 2.12040 2.06107 2.10865 2.11332 2.07691 2.10006 2.10622 2.07758 2.09999 2.10562 2.07668 2.07581 2.13067 0.49159 2.60321 -1.85251 0.25911 2.45617 -1.71540 -2.56431 0.54963 -0.25550 2.85844 1.78514 -1.38409 -2.94004 -0.83849 1.31136 1.58459 -0.58651 -2.61071 -0.49440 -2.66549 1.59349 0.80741 2.96215 -1.24668 -1.25213 0.90261 2.97697 2.83910 -1.28935 0.78501 1.15622 -3.04306 -0.94069 -3.14139 -1.05749 1.04489 -0.97046 1.11344 -3.06737 0.90172 -1.19118 3.00429 -1.05024 3.14004 1.05232 3.02870 0.93580 -1.15192 3.12387 0.00631 0.01147 -3.10610 -3.12297 0.00037 -0.01076 3.11258 -0.00073 -3.13968 3.11655 -0.02240 -0.00067 3.14047 -3.12396 0.01719 3.13879 -0.01042 -0.00545 3.12853 -3.13807 0.01114 0.00398 -3.13000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000042 0.008893 0.002331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001606e-06 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 1 2 2 2 2 3 3 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 6 11 7 26 8 19 8 9 10 17 18 20 21 22 23 24 25 12 13 14 27 15 28 16 29 16 30 1.9586 1.6323 1.6369 1.8742 1.8814 1.4951 0.99 1.4831 1.0431 1.5534 1.5425 1.5416 1.1055 1.1067 1.1074 1.1043 1.1049 1.1041 1.1057 1.1059 1.4029 1.4038 1.4138 1.0947 1.4126 1.0942 1.4114 1.0931 1.413 1.0931 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A52 4 4 4 5 5 6 7 2 2 8 3 3 3 8 8 9 6 6 6 7 7 17 7 7 7 20 20 21 7 7 7 23 23 24 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 11 6 11 11 26 8 19 19 8 9 10 9 10 10 7 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 121.6327 105.6931 108.0211 111.7161 106.5954 101.2901 109.051 113.7705 106.4936 109.7721 102.5149 109.6561 109.6355 113.0888 109.6398 111.8833 114.5429 108.8384 105.4111 110.5797 108.8639 108.3276 110.2524 110.9979 111.7069 107.8064 108.0432 107.8912 110.2783 110.8942 110.9862 108.2811 108.6405 107.6638 117.824 118.5182 123.6373 118.1441 120.3506 121.4907 118.1057 120.8123 121.0736 118.9952 120.3258 120.6788 119.0345 120.3209 120.6446 118.9862 118.9349 122.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 11 11 4 4 5 5 6 6 26 26 26 2 2 2 19 19 19 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 13 13 2 2 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 19 8 19 8 19 12 13 12 13 12 13 8 9 10 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 28.1198 149.1782 -106.1705 14.8878 140.6877 -98.2539 -146.7467 31.6673 -14.4897 163.9243 102.4599 -79.1261 -168.4414 -48.0541 75.1522 90.8801 -33.4587 -149.4788 -28.3282 -152.6671 91.3129 46.18 169.5896 -71.5133 -71.8018 51.6079 170.5049 162.5834 -74.007 44.8901 66.2355 -174.3742 -53.9117 -180.0356 -60.6453 59.8172 -55.6352 63.7551 -175.7824 51.5149 -68.4184 171.9582 -60.2998 179.7669 60.1434 173.3974 53.4641 -66.1593 178.9781 0.3461 0.6519 -177.9801 -178.9286 0.0273 -0.6134 178.3425 -0.0405 -179.888 178.5751 -1.2724 -0.0351 179.936 -178.9881 0.983 179.8429 -0.592 -0.3101 179.255 -179.8037 0.6309 0.2252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.0808999999999 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.419282 0.000000 9.555217 4.037296 0.000000 7.048185 1.450927 4.650454 0.000000 7.009927 1.452496 4.064133 2.509885 0.000000 6.999390 1.720911 2.766611 2.557701 2.570370 0.000000 9.532337 3.548294 1.448508 3.720638 3.826476 2.542334 0.000000 8.255405 2.729083 2.341175 2.875187 3.557283 1.481500 1.555566 0.000000 9.746966 3.380262 2.428236 3.433162 3.234394 3.115165 1.523907 2.574753 0.000000 10.786703 4.917766 2.417428 4.799728 5.303710 3.864578 1.529969 2.535250 2.531808 0.000000 4.685065 1.734233 5.331256 2.612586 2.589696 2.693966 5.058988 3.961911 5.087002 6.397443 0.000000 4.170451 2.711989 5.994627 3.791587 2.890973 3.647312 5.968928 5.057758 5.874715 7.408513 1.398323 0.000000 4.171452 2.717581 6.082801 3.060300 3.876989 3.318390 5.686981 4.335211 5.928538 6.838818 1.397349 2.426265 0.000000 2.864727 4.015359 7.216049 4.954521 4.285883 4.809914 7.244997 6.215104 7.246436 8.648360 2.423461 1.398491 2.807507 0.000000 2.864418 4.019716 7.290382 4.417365 5.008776 4.564412 7.013754 5.639667 7.291167 8.163310 2.423000 2.806561 1.399622 2.440822 0.000000 1.912073 4.507211 7.768805 5.184726 5.149588 5.163886 7.676926 6.438284 7.841780 8.959977 2.772994 2.406268 2.407088 1.397167 1.396508 0.000000 8.320644 2.803202 3.332292 2.372222 3.833088 2.146513 2.200237 1.114936 2.845073 2.830821 4.035460 5.290104 4.207022 6.417844 5.554083 6.505916 0.000000 8.434067 3.610951 2.602249 3.800018 4.515863 2.097808 2.186515 1.117088 3.518634 2.694347 4.535519 5.624602 4.684218 6.642889 5.863444 6.723894 1.791955 0.000000 7.244666 2.376583 2.314375 3.462296 2.724059 1.037753 2.657151 2.070527 3.281462 4.037509 3.188494 3.804376 3.980421 4.946697 5.084422 5.470350 2.997678 2.472987 0.000000 10.793865 4.430273 2.856176 4.447425 4.097791 4.157060 2.191069 3.530254 1.094179 2.700172 6.138096 6.848778 7.016345 8.233848 8.375381 8.890272 3.796578 4.353079 4.196692 0.000000 9.642440 3.249548 3.377710 2.856203 3.309560 3.365508 2.185858 2.772442 1.099236 2.945363 4.969538 5.883753 5.693276 7.236874 7.082793 7.733482 2.597098 3.795430 3.820918 1.761144 0.000000 9.167876 2.920499 2.595859 3.338042 2.372537 2.927108 2.190706 2.939026 1.103532 3.485168 4.562346 5.137860 5.602478 6.528723 6.903202 7.276228 3.352193 3.931358 2.923180 1.762627 1.765405 0.000000 10.885277 5.434135 2.618424 5.416391 5.944292 4.114778 2.180386 2.791529 3.484281 1.097270 6.737577 7.756666 7.053371 8.909899 8.301637 9.130953 3.216716 2.488379 4.205326 3.709712 3.947089 4.320755 0.000000 11.693164 5.664653 2.758767 5.588204 5.819225 4.705948 2.187181 3.503895 2.754866 1.095368 7.225344 8.144224 7.783496 9.431079 9.120204 9.846096 3.833047 3.720584 4.739658 2.470473 3.293719 3.701946 1.759502 0.000000 10.931714 5.059093 3.380349 4.620871 5.596476 4.229046 2.186984 2.802223 2.862510 1.095407 6.542369 7.672300 6.848948 8.897385 8.194364 9.105302 2.649161 3.027185 4.635325 3.070167 2.859545 3.914403 1.774670 1.762906 0.000000 10.323272 4.705625 0.972934 5.316487 4.474931 3.625012 2.017920 3.226161 2.561227 2.714864 6.067773 6.620445 6.923556 7.874529 8.133063 8.533351 4.131658 3.537767 3.102830 2.617529 3.629137 2.689357 3.016967 2.658273 3.732615 0.000000 5.029011 2.860728 5.789760 4.076417 2.466415 3.828565 5.883584 5.238550 5.611399 7.388072 2.169039 1.098167 3.421255 2.164358 3.904695 3.403962 5.580638 5.905673 3.786639 6.487032 5.726112 4.728167 7.813876 8.001957 7.739651 6.278564 0.000000 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-44.4751 -16.0208 96.4859 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 0 294.0808999999999 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599485 0.000000 9.732767 4.087546 0.000000 7.269037 1.632287 4.828523 0.000000 7.229004 1.636913 4.245162 2.854214 0.000000 7.223889 1.874230 2.727796 2.798585 2.909046 0.000000 9.763953 3.650975 1.495086 3.891283 4.105828 2.554735 0.000000 8.475943 2.820132 2.378017 3.006340 3.844057 1.483099 1.553428 0.000000 10.048995 3.510485 2.483141 3.607225 3.525519 3.214787 1.542482 2.582966 0.000000 10.999176 5.040538 2.482133 4.967019 5.608486 3.858706 1.541640 2.529747 2.555095 0.000000 4.718266 1.881395 5.473194 2.846776 2.824591 2.903974 5.266451 4.145941 5.356248 6.606110 0.000000 4.240151 2.823391 6.050648 4.051941 3.041992 3.785428 6.121341 5.184050 6.127681 7.559958 1.402864 0.000000 4.239892 2.834084 6.266554 3.164555 4.100718 3.544286 5.893497 4.538134 6.151809 7.043727 1.403757 2.473917 0.000000 2.916731 4.142546 7.295610 5.197882 4.441050 4.964087 7.411468 6.360229 7.510788 8.805164 2.416199 1.413820 2.848438 0.000000 2.917230 4.148561 7.474674 4.539608 5.221541 4.782060 7.223669 5.845404 7.529314 8.365699 2.415464 2.847444 1.412638 2.471205 0.000000 1.958557 4.640941 7.902751 5.372261 5.335486 5.350689 7.866585 6.615469 8.097721 9.137384 2.759714 2.434262 2.435057 1.411435 1.412969 0.000000 8.483066 2.789097 3.362725 2.355888 4.008640 2.116767 2.200622 1.105549 2.783407 2.898940 4.137737 5.348437 4.330730 6.499027 5.690801 6.618373 0.000000 8.644161 3.694276 2.693327 3.880490 4.809449 2.072872 2.179381 1.106726 3.517456 2.636744 4.694077 5.729983 4.878653 6.769272 6.065691 6.889631 1.793479 0.000000 7.551069 2.389719 2.195343 3.604298 2.842446 1.043060 2.583556 2.081866 3.219092 3.981706 3.373284 3.908714 4.248545 5.114595 5.377724 5.716773 2.948213 2.585909 0.000000 11.049650 4.530451 2.789551 4.667752 4.285521 4.193755 2.188210 3.537957 1.107432 2.774914 6.369702 7.035655 7.228948 8.433888 8.594492 9.102461 3.811029 4.347011 4.021766 0.000000 10.178344 3.628051 3.448703 3.222669 3.855225 3.641544 2.195352 2.854771 1.104329 2.849416 5.482125 6.403471 6.119295 7.761445 7.527704 8.225948 2.608434 3.805235 3.919899 1.787154 0.000000 9.353953 2.854426 2.712154 3.293020 2.507272 2.947851 2.204699 2.859377 1.104887 3.522594 4.678449 5.286411 5.652980 6.693803 6.985438 7.406632 3.115038 3.892693 2.825162 1.790294 1.786060 0.000000 11.029980 5.521532 2.670048 5.558533 6.219165 4.049052 2.185268 2.774257 3.508879 1.104058 6.886258 7.831414 7.221691 8.987849 8.461698 9.244701 3.303217 2.423840 4.146052 3.762199 3.875227 4.360403 0.000000 11.920759 5.787766 2.815232 5.763917 6.104209 4.710631 2.194320 3.503194 2.767651 1.105687 7.446491 8.310545 7.996297 9.603895 9.332656 10.037349 3.887620 3.685995 4.665934 2.526864 3.147629 3.779813 1.790902 0.000000 11.146335 5.188067 3.447130 4.758283 5.916707 4.235485 2.195670 2.784489 2.869405 1.105931 6.757214 7.844782 7.042260 9.071221 8.386668 9.286205 2.718736 2.927255 4.590093 3.198096 2.722273 3.889913 1.795151 1.785415 0.000000 10.512999 4.739353 0.989965 5.477026 4.602293 3.604304 2.044882 3.255665 2.574962 2.783110 6.211402 6.683903 7.104408 7.964920 8.319751 8.675965 4.143670 3.630964 2.980630 2.474509 3.629699 2.821332 3.097494 2.718017 3.797756 0.000000 5.110817 2.924006 5.777443 4.338027 2.542109 3.904136 5.990012 5.308481 5.845788 7.498513 2.172196 1.094721 3.455096 2.194141 3.941555 3.439130 5.584841 5.955259 3.778109 6.639861 6.236212 4.894630 7.839257 8.130632 7.879960 6.276296 0.000000 5.105394 2.950024 6.172332 2.763236 4.449974 3.488375 5.580027 4.146868 5.897574 6.561965 2.177431 3.457773 1.094157 3.942251 2.188210 3.436847 3.734413 4.431068 4.378477 7.002200 5.721820 5.575156 6.737172 7.562595 6.418159 7.045161 4.345001 0.000000 3.018952 5.003761 7.940872 6.156301 5.023291 5.803471 8.193645 7.245029 8.245699 9.628988 3.414410 2.180452 3.941471 1.093093 3.458900 2.182059 7.459655 7.661174 5.804682 9.102475 8.568817 7.360842 9.810423 10.372713 9.964434 8.539032 2.537684 5.035276 0.000000 3.018551 5.013316 8.229580 5.158422 6.208120 5.527738 7.892929 6.435583 8.276249 8.911879 3.413983 3.940521 2.179372 3.458474 1.093138 2.183117 6.187355 6.540170 6.210079 9.364423 8.193864 7.824893 8.947737 9.927138 8.844750 9.116484 5.034623 2.529296 4.357234 0.000000 1.1255117 0.1141613 0.1126536 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8128 NPrTT= 39983 LenC2= 7304 LenP2D= 23232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 8.96D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1079.55794846526 -1079.56884773417 -0.010899268910 -1079.97932205852 -0.410474324353 -1080.07672111057 -0.097399052048 -1080.15034444530 -0.073623334726 -1080.15345995618 -0.003115510880 -1080.15379669535 -0.000336739177 -1080.15395454570 -0.000157850345 -1080.15396627118 -0.000011725484 -1080.15396680601 -0.000000534830 -1080.15396711798 -0.000000311971 -1080.15396712652 -0.000000008532 -1080.15396712747 -0.000000000959 -1080.15396712767 -0.000000000195 -1080.15396712773 -0.000000000063 -1080.15396712771 0.000000000020 -1080.15396713 16 1.068711963177e+03 -5.056746951471e+03 1.645908936981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 939524096 MDV= 749193440 LenX= 749193440 LenY= 749154190 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.94033219e-01 7.84779900e-01 3.51481130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016923157 0.002156296 0.001701078 0.045176334 0.097036663 0.050152248 0.014763494 0.012742902 0.019655368 -0.041210889 -0.011704474 -0.175337962 -0.046854305 -0.134002521 0.115692646 -0.023627397 0.042750618 0.005811704 -0.000566595 0.002702911 -0.009333103 -0.000271934 0.009479049 -0.009674280 0.005501397 -0.012327179 -0.003417689 -0.000208638 0.004369158 -0.005668768 0.054159537 0.006267542 0.006089406 -0.008534377 -0.009028572 0.011115219 -0.004644306 0.007249422 -0.011189881 0.002004806 -0.004649397 0.005836789 -0.001034160 0.005403979 -0.008161534 0.001948592 -0.000683114 0.001898296 0.001716334 -0.001355060 0.007681380 -0.001551819 -0.006644921 0.000958910 0.004951705 -0.006703461 -0.003504207 -0.009070368 0.001548285 0.002025754 0.000670228 -0.000478118 -0.004030522 0.002421514 0.001734489 -0.000186614 0.002924061 0.004613341 0.001039121 -0.005308578 -0.004307984 0.003293521 0.000009687 -0.001258725 -0.007070436 -0.011309275 -0.006151467 0.006316105 -0.000401568 0.001328212 -0.002153348 -0.000640922 -0.000410512 0.000326938 0.001052548 -0.000347805 0.000705639 0.001011736 0.000670443 -0.000571775 0.175337962 0.031341642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.22553633930 -1080.22569156657 -0.000155227262 -1080.22562230673 0.000069259838 -1080.22569513540 -0.000072828668 -1080.22569941205 -0.000004276655 -1080.22569949177 -0.000000079720 -1080.22569951490 -0.000000023133 -1080.22569951599 -0.000000001090 -1080.22569951612 -0.000000000127 -1080.22569951613 -0.000000000011 -1080.22569951614 -0.000000000010 -1080.22569952 11 1.067037945981e+03 -4.965738890904e+03 1.601763734185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 939524096 MDV= 749193440 LenX= 749193440 LenY= 749154190 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= 19503 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 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21512 0.78569 0.93398 1.35499 1.36791 0.17536 0.53963 0.53703 0.00653 0.02025 0.02338 0.74106 1.22733 0.97824 1.00466 1.14514 0.59805 1.79783 1.79582 1.79654 0.20968 0.20953 0.20826 0.70300 0.68177 0.70253 0.55039 0.44123 0.30612 1.13235 0.85949 0.94065 0.92844 1.16310 1.28800 0.98435 0.41075 0.50616 0.27683 1.13286 0.85891 0.97835 1.02084 1.22541 1.22019 0.81631 0.50120 0.49704 0.28630 1.13286 0.85891 0.97850 1.01439 1.22123 0.98919 1.04988 0.49843 0.37098 0.42371 1.15978 0.83047 0.86252 0.85902 1.07557 0.88761 0.95515 0.37633 0.29137 0.17918 1.17456 0.81402 0.75099 0.43934 0.89386 0.89469 0.68699 0.08366 0.01007 -0.01201 1.17432 0.81414 0.73346 0.64914 0.80026 0.92062 0.91667 0.04732 0.20263 0.17836 1.17422 0.81429 0.72260 0.70943 0.92478 0.86492 0.93200 0.20010 0.11956 0.25231 1.17425 0.81430 0.72618 0.69001 0.88950 0.90731 0.91632 0.17188 0.19721 0.21139 1.17445 0.81392 0.75255 0.55856 0.78426 0.87248 0.91628 -0.07264 0.13912 0.05111 1.17439 0.81406 0.75719 0.54474 0.91342 0.81675 0.88183 0.00827 0.20304 0.13940 1.17439 0.81406 0.75856 0.53227 0.91154 0.80119 0.89760 0.01173 0.15526 0.16345 1.17440 0.81410 0.75741 0.51905 0.90648 0.81461 0.89037 -0.02391 0.15695 0.14758 1.17440 0.81410 0.75781 0.51800 0.90800 0.82175 0.88147 -0.02070 0.19842 0.10685 1.17456 0.81401 0.75297 0.65571 0.76601 0.84506 0.90503 -0.00705 0.19620 0.10511 0.50340 0.22729 0.50828 0.23762 0.47852 0.18667 0.50970 0.28955 0.50688 0.26012 0.50495 0.22863 0.50856 0.25540 0.50967 0.27999 0.50789 0.27458 0.48638 0.16620 0.50470 0.19950 0.50676 0.21170 0.51049 0.22595 0.51047 0.22684 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 Br S O O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.040135 0.902804 -0.490131 -0.537403 -0.538070 -0.476995 0.263824 -0.436928 -0.714199 -0.698348 0.009912 -0.253103 -0.220041 -0.157032 -0.160093 -0.207616 0.269309 0.254095 0.334804 0.200749 0.232998 0.266424 0.236033 0.210341 0.217537 0.347415 0.295798 0.281537 0.263561 0.262682 0.00000 -5.25807375e-01 9.00063791e-01 3.24415383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3365 2.2877 0.8246 2.7749 -95.3424 -120.0742 -111.4317 -4.3608 -1.7178 -8.0966 13.6070 -11.1248 -2.4822 -4.3608 -1.7178 -8.0966 -256.4940 -17.8498 17.3377 -41.9729 -2.7526 13.0469 -41.5838 -6.5000 -7.8503 -7.8157 -7729.6094 -821.5075 -596.2548 306.6593 -218.6777 283.9579 32.5338 -152.5457 7.4740 -1518.2696 -1369.0032 -240.3587 -56.1574 -17.8363 95.0481 0 -1080.2256995 4.014E-9 8.172E-5 10.1164923,-8.2710095,-1.8454828,-3.2421588,-1.2771146,-6.0196048 C01 [X(C10H14Br1N1O3S1)] -0.5258074 0.9000638 0.3244154 @ 0.000042015 0.000006973 0.000012962 -0.000238351 -0.000214602 0.000084144 -0.000131848 -0.000058926 0.000125847 -0.000005883 0.000019160 -0.000122922 0.000005623 0.000083850 -0.000034900 0.000024713 0.000112588 -0.000192616 -0.000041143 -0.000077080 -0.000036905 0.000021202 -0.000112240 0.000063566 0.000011795 0.000180986 -0.000043114 0.000170722 -0.000066347 -0.000062002 0.000407554 0.000089483 0.000033420 -0.000146369 -0.000041727 0.000071268 -0.000142292 -0.000009251 -0.000067722 -0.000001662 0.000006213 -0.000014447 0.000023139 -0.000016606 0.000027934 0.000033739 0.000016111 -0.000002286 0.000047928 0.000065725 -0.000010262 -0.000016060 -0.000001609 -0.000023290 -0.000067996 -0.000028734 0.000131635 -0.000010788 0.000004714 0.000003768 -0.000010552 -0.000031482 -0.000022104 0.000029329 -0.000012680 0.000010099 -0.000031173 0.000035819 -0.000013130 -0.000032464 -0.000017522 0.000044338 -0.000032803 -0.000001402 -0.000004853 0.000052712 0.000060139 0.000031443 0.000017655 0.000005704 -0.000007130 0.000008304 -0.000001560 0.000008518 0.000006219 -0.000003100 0.000014375 0.000006734 0.000007402 -0.000005633 294.0808999999999 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000293161 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.0808999999999 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4358.inp" -scrdir="/scratch/" chk=000293161-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 000293161 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000375 0.000084 0.104792 0.031453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.7115293648 197 447 197 64 64 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 30 30 30 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 0 294.0808999999999 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599485 0.000000 9.732768 4.087547 0.000000 7.269037 1.632286 4.828523 0.000000 7.229004 1.636914 4.245162 2.854214 0.000000 7.223889 1.874230 2.727797 2.798584 2.909047 0.000000 9.763953 3.650975 1.495086 3.891283 4.105828 2.554735 0.000000 8.475943 2.820132 2.378017 3.006340 3.844057 1.483098 1.553427 0.000000 10.048996 3.510486 2.483141 3.607225 3.525519 3.214788 1.542483 2.582966 0.000000 10.999176 5.040538 2.482132 4.967018 5.608486 3.858706 1.541640 2.529746 2.555095 0.000000 4.718267 1.881394 5.473194 2.846775 2.824591 2.903974 5.266450 4.145940 5.356248 6.606109 0.000000 4.240151 2.823391 6.050649 4.051941 3.041992 3.785428 6.121341 5.184050 6.127681 7.559958 1.402864 0.000000 4.239892 2.834084 6.266554 3.164556 4.100718 3.544285 5.893497 4.538134 6.151810 7.043727 1.403757 2.473916 0.000000 2.916731 4.142546 7.295610 5.197881 4.441050 4.964087 7.411467 6.360228 7.510788 8.805163 2.416199 1.413820 2.848438 0.000000 2.917230 4.148562 7.474675 4.539608 5.221541 4.782060 7.223669 5.845404 7.529315 8.365699 2.415464 2.847444 1.412639 2.471204 0.000000 1.958557 4.640941 7.902752 5.372261 5.335486 5.350688 7.866585 6.615469 8.097722 9.137383 2.759714 2.434262 2.435057 1.411435 1.412969 0.000000 8.483066 2.789097 3.362725 2.355887 4.008640 2.116767 2.200622 1.105550 2.783407 2.898940 4.137736 5.348437 4.330730 6.499026 5.690801 6.618372 0.000000 8.644162 3.694276 2.693328 3.880490 4.809450 2.072872 2.179381 1.106727 3.517456 2.636744 4.694077 5.729983 4.878653 6.769272 6.065692 6.889631 1.793479 0.000000 7.551069 2.389719 2.195344 3.604297 2.842446 1.043060 2.583556 2.081866 3.219093 3.981706 3.373284 3.908715 4.248545 5.114595 5.377724 5.716773 2.948213 2.585909 0.000000 11.049650 4.530451 2.789551 4.667751 4.285521 4.193755 2.188210 3.537956 1.107431 2.774913 6.369701 7.035655 7.228948 8.433887 8.594492 9.102461 3.811029 4.347011 4.021766 0.000000 10.178345 3.628051 3.448703 3.222669 3.855225 3.641544 2.195353 2.854771 1.104328 2.849415 5.482125 6.403471 6.119295 7.761445 7.527705 8.225948 2.608434 3.805235 3.919899 1.787153 0.000000 9.353953 2.854427 2.712153 3.293021 2.507273 2.947852 2.204699 2.859377 1.104886 3.522593 4.678449 5.286411 5.652981 6.693804 6.985439 7.406632 3.115039 3.892694 2.825162 1.790293 1.786060 0.000000 11.029980 5.521532 2.670048 5.558533 6.219165 4.049052 2.185268 2.774257 3.508880 1.104058 6.886257 7.831414 7.221691 8.987848 8.461698 9.244700 3.303218 2.423840 4.146052 3.762198 3.875227 4.360403 0.000000 11.920759 5.787766 2.815232 5.763918 6.104209 4.710632 2.194321 3.503194 2.767651 1.105687 7.446491 8.310545 7.996298 9.603895 9.332657 10.037349 3.887621 3.685995 4.665934 2.526863 3.147629 3.779813 1.790903 0.000000 11.146335 5.188066 3.447130 4.758282 5.916707 4.235485 2.195670 2.784489 2.869404 1.105931 6.757214 7.844781 7.042260 9.071220 8.386669 9.286205 2.718736 2.927255 4.590093 3.198095 2.722273 3.889912 1.795152 1.785415 0.000000 10.513000 4.739354 0.989965 5.477025 4.602293 3.604304 2.044882 3.255665 2.574962 2.783110 6.211401 6.683903 7.104408 7.964919 8.319751 8.675965 4.143670 3.630964 2.980630 2.474509 3.629699 2.821331 3.097494 2.718017 3.797756 0.000000 5.110818 2.924006 5.777444 4.338027 2.542109 3.904136 5.990012 5.308481 5.845788 7.498513 2.172196 1.094722 3.455096 2.194141 3.941555 3.439130 5.584841 5.955260 3.778110 6.639861 6.236212 4.894631 7.839257 8.130632 7.879960 6.276296 0.000000 5.105394 2.950024 6.172332 2.763236 4.449974 3.488375 5.580027 4.146868 5.897575 6.561965 2.177430 3.457772 1.094156 3.942251 2.188210 3.436847 3.734413 4.431069 4.378477 7.002200 5.721820 5.575157 6.737172 7.562596 6.418160 7.045162 4.345001 0.000000 3.018952 5.003762 7.940873 6.156301 5.023292 5.803471 8.193645 7.245030 8.245699 9.628988 3.414411 2.180453 3.941471 1.093094 3.458900 2.182059 7.459655 7.661174 5.804683 9.102475 8.568818 7.360843 9.810423 10.372713 9.964434 8.539033 2.537684 5.035276 0.000000 3.018551 5.013316 8.229580 5.158422 6.208120 5.527738 7.892929 6.435583 8.276249 8.911879 3.413983 3.940520 2.179371 3.458474 1.093137 2.183117 6.187354 6.540170 6.210079 9.364422 8.193865 7.824893 8.947736 9.927139 8.844750 9.116484 5.034623 2.529296 4.357233 0.000000 C10H14BrNO3S 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 0 294.0808999999999 AuxInfo=1/0/N:9,10,14,15,12,13,8,16,11,7,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.1,15.1/rA:30BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s6s7;s7;s7;s2;s11;s11;s12;s13;s1s14s15;s8;s8;s6;s9;s9;s9;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1255119 0.1141613 0.1126536 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= 8128 NPrTT= 39983 LenC2= 7304 LenP2D= 23232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 8.96D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1079.58940138984 -1079.20475878552 0.384642604319 -1079.42395619751 -0.219197411988 -1079.39281679838 0.031139399132 -1080.20806408151 -0.815247283133 -1080.19522042076 0.012843660753 -1080.17876381435 0.016456606407 -1080.22465560434 -0.045891789991 -1080.22558731649 -0.000931712146 -1080.22565265977 -0.000065343278 -1080.22566171647 -0.000009056699 -1080.22566399215 -0.000002275684 -1080.22566408626 -0.000000094107 -1080.22566411425 -0.000000027997 -1080.22566411624 -0.000000001981 -1080.22566411639 -0.000000000158 -1080.22566411644 -0.000000000051 -1080.22566411644 0.000000000005 -1080.22566412 18 1.067038066396e+03 -4.965739085223e+03 1.601763825346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212078. IVT= 137725 IEndB= 137725 NGot= 939524096 MDV= 749193116 LenX= 749193116 LenY= 749153866 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523595 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194083474. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 9.15D-15 1.08D-09 XBig12= 3.77D+02 6.86D+00. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.15D-15 1.08D-09 XBig12= 1.95D+02 2.92D+00. 90 vectors produced by pass 2 Test12= 9.15D-15 1.08D-09 XBig12= 7.07D-01 2.04D-01. 90 vectors produced by pass 3 Test12= 9.15D-15 1.08D-09 XBig12= 8.94D-04 4.88D-03. 65 vectors produced by pass 4 Test12= 9.15D-15 1.08D-09 XBig12= 1.88D-07 4.84D-05. 7 vectors produced by pass 5 Test12= 9.15D-15 1.08D-09 XBig12= 3.21D-11 7.52D-07. 3 vectors produced by pass 6 Test12= 9.15D-15 1.08D-09 XBig12= 5.96D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.951 -4.430 134.670 -9.358 -18.221 119.392 379.100 -16.317 304.733 -28.081 -64.571 270.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.800S 2018-04-24T05:07:00.000+02:00 -88.30374 -18.77036 -18.77030 -18.76876 -14.03449 -9.98906 -9.97274 -9.97105 -9.95045 -9.94934 -9.94780 -9.94755 -9.93872 -9.89679 -9.88975 -7.89483 -5.91463 -5.91312 -5.91193 -0.97790 -0.93732 -0.88342 -0.83362 -0.82928 -0.77529 -0.72478 -0.71932 -0.70927 -0.64942 -0.63263 -0.60450 -0.59206 -0.55681 -0.53514 -0.50455 -0.46709 -0.45505 -0.44587 -0.43887 -0.43256 -0.42773 -0.41648 -0.41198 -0.39754 -0.37412 -0.37302 -0.36727 -0.35816 -0.35335 -0.34841 -0.34296 -0.33087 -0.31706 -0.30275 -0.29085 -0.27073 -0.26882 -0.26504 -0.25350 -0.24788 -0.24397 -0.24351 -0.23371 -0.21888 -0.09306 -0.08616 -0.07529 -0.06240 -0.02240 -0.01104 0.00479 0.03304 0.03581 0.04378 0.05025 0.06908 0.07632 0.09199 0.09659 0.10819 0.10991 0.12225 0.12757 0.13561 0.14071 0.14676 0.15659 0.16170 0.17398 0.17785 0.18648 0.18765 0.18884 0.20233 0.21037 0.22034 0.22786 0.25935 0.26826 0.27402 0.27601 0.29591 0.30120 0.30856 0.31596 0.31722 0.32860 0.33146 0.33974 0.34978 0.35724 0.36430 0.37191 0.37549 0.38089 0.38234 0.38674 0.38998 0.39978 0.40845 0.42498 0.43967 0.44863 0.45301 0.46205 0.47119 0.49617 0.51263 0.52418 0.55898 0.57076 0.57723 0.58732 0.59322 0.61165 0.63302 0.63755 0.67547 0.70345 0.71984 0.72823 0.73546 0.76729 0.78584 0.79858 0.80928 0.82413 0.83317 0.85406 0.87712 0.89835 0.91154 0.91508 0.94284 0.95095 0.96518 0.98017 0.99092 1.01625 1.02844 1.03848 1.07699 1.08257 1.12610 1.14427 1.16179 1.16680 1.19236 1.23917 1.26481 1.29454 1.32490 1.36865 1.40949 1.44970 1.58743 1.66965 5.05897 5.12841 5.18097 7.24397 7.53539 22.24676 22.44991 22.47985 22.53285 22.59329 22.61301 22.62637 22.63655 22.65746 22.73910 31.45051 41.42530 41.44353 41.49898 191.62150 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 Br S O O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.040129 0.903212 -0.490160 -0.537487 -0.538157 -0.477014 0.263915 -0.437258 -0.714064 -0.698394 0.009777 -0.253054 -0.220112 -0.156987 -0.160113 -0.207604 0.269363 0.254170 0.334801 0.200727 0.232975 0.266387 0.236039 0.210352 0.217555 0.347406 0.295832 0.281543 0.263534 0.262690 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 Br S O O O N C C C C C C C C C C 0.040129 0.903212 -0.142754 -0.537487 -0.538157 -0.142213 0.263915 0.086275 -0.013976 -0.034447 0.009777 0.042778 0.061431 0.106547 0.102576 -0.207604 0.00000 -5.65879077e-01 -7.17243518e-01 -5.97663637e-01 2.59951204e+02 -4.42985026e+00 1.34670369e+02 -9.35827442e+00 -1.82208982e+01 1.19392365e+02 -13.6860 -3.2960 -0.0017 0.0006 0.0013 2.9911 18.7900 29.7485 33.9795 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 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 18.2651 29.7454 33.7857 60.0401 82.4539 108.2278 120.7043 177.4098 198.8874 206.0353 218.4073 232.6381 251.5909 265.8130 280.1345 289.1322 326.0048 330.9445 341.4120 368.6600 390.2746 398.6639 407.7531 416.8478 443.3498 492.0096 515.9470 569.2742 610.8718 686.9203 706.5932 718.3860 793.3464 828.0335 830.7088 840.3916 857.1308 899.3794 924.0116 937.8377 957.1803 961.6850 978.0148 980.0572 1007.1856 1049.0619 1054.8752 1061.5848 1096.8268 1105.3728 1156.7974 1177.1165 1192.7961 1236.7587 1281.8890 1317.2804 1332.3917 1368.6885 1374.9215 1377.5049 1381.2858 1405.2757 1423.6387 1446.7611 1459.8323 1466.9478 1475.1181 1493.1927 1564.3288 1592.4026 2974.0513 2980.4929 2997.2819 3061.7067 3066.4645 3075.4333 3088.4438 3091.1035 3157.2781 3161.2232 3179.1154 3182.1465 3316.0203 3576.9067 3.9742 4.7474 6.5237 4.1493 4.8548 6.5778 8.6545 6.2330 3.9829 1.8498 2.7432 4.9004 2.4441 1.3708 4.4360 1.1645 5.3785 2.0838 7.5647 3.9540 2.8134 3.5375 2.8888 3.9865 3.8693 4.0448 4.1296 3.4114 7.1005 6.5771 4.1303 4.2954 14.1918 1.4832 1.6291 1.3575 2.6342 2.5220 1.5656 2.8021 1.8762 1.3448 1.6179 4.0217 1.3813 7.3304 1.8017 2.8708 1.3899 1.3540 1.5554 1.1289 2.4894 1.4919 1.2289 1.3704 1.7724 1.3372 2.7876 8.9420 1.2343 1.1864 1.0875 2.1087 1.0557 1.0505 1.0658 1.0585 6.1504 8.2069 1.0374 1.0360 1.0604 1.1016 1.0989 1.0987 1.0999 1.0998 1.0898 1.0894 1.0962 1.0975 1.0731 1.0662 0.0008 0.0025 0.0044 0.0088 0.0194 0.0454 0.0743 0.1156 0.0928 0.0463 0.0771 0.1563 0.0911 0.0571 0.2051 0.0574 0.3368 0.1345 0.5195 0.3166 0.2525 0.3313 0.2830 0.4081 0.4481 0.5769 0.6477 0.6514 1.5611 1.8285 1.2150 1.3061 5.2627 0.5992 0.6624 0.5649 1.1402 1.2019 0.7875 1.4521 1.0128 0.7328 0.9118 2.2759 0.8256 4.7531 1.1813 1.9062 0.9851 0.9748 1.2264 0.9216 2.0867 1.3445 1.1897 1.4010 1.8538 1.4759 3.1048 9.9970 1.3875 1.3804 1.2986 2.6005 1.3256 1.3319 1.3664 1.3905 8.8676 12.2613 5.4062 5.4226 5.6130 6.0844 6.0882 6.1227 6.1811 6.1916 6.4005 6.4141 6.5275 6.5477 6.9525 8.0372 1.2140 0.2642 0.3930 0.6925 5.8296 1.8216 3.6304 2.7008 4.7524 8.9884 2.2012 2.3428 3.1436 6.2705 0.6863 122.2424 14.6154 5.6377 67.1594 14.9790 6.3060 13.6383 0.1686 11.4510 18.3605 36.0769 78.5556 35.8244 0.7097 32.0167 6.5742 35.1138 119.5923 42.2255 123.7790 33.8196 26.9583 47.2330 6.2656 65.5787 12.6789 0.2747 8.0704 44.7082 1.5731 72.6429 0.7334 28.2680 77.7908 14.5465 13.6176 10.1798 47.1847 17.0565 1.2628 12.2974 27.9853 6.3990 18.6660 3.1585 28.7414 18.5281 17.0993 61.7790 7.2018 3.5777 10.2482 29.2828 29.1298 0.8910 24.8798 28.8379 15.5986 6.5028 4.0881 36.9882 16.8438 22.8854 4.0542 1.2020 1.0351 3.7785 80.2258 6.2516 35 16 8 8 8 7 6 6 6 6 6 6 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