Gaussian 09 GINC-KIMIK2030 CBGUSER 000202062 EM64L-G09RevD.01 8-Nov-2017 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 298.1141999999998 0 1 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1876.inp" -scrdir="/scratch/" chk=000202062.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 000202062 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 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 17 16 10 11 12 33 5 7 8 6 18 19 9 11 12 20 21 13 22 23 10 14 15 24 25 26 27 28 29 16 30 17 31 17 32 1.9137 1.7473 1.7543 1.4342 0.9756 1.5016 1.4955 1.502 1.5009 1.1141 1.1182 1.4661 1.3549 1.5401 1.1109 1.1116 1.5286 1.1148 1.1111 1.4161 1.4048 1.3942 1.081 1.1031 1.1059 1.0955 1.0985 1.0955 1.3907 1.0896 1.394 1.0895 1.4065 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 5 5 7 4 4 4 6 6 18 5 5 9 4 4 4 12 12 20 4 4 4 13 13 22 6 6 10 2 2 9 2 2 6 3 3 3 7 7 25 8 8 8 27 27 28 9 9 16 10 10 17 1 1 14 15 15 16 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 33 7 8 8 6 18 19 18 19 19 9 11 11 12 20 21 20 21 21 13 22 23 22 23 23 10 14 14 9 15 15 6 24 24 7 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 14 17 17 16 32 32 92.6617 110.7762 110.7051 110.8583 112.08 110.5554 112.7145 108.8999 110.3645 107.8945 106.1971 121.2128 125.7608 113.0066 107.6918 114.1572 109.9744 109.8292 109.4009 105.7315 109.9924 107.9203 112.81 109.0622 110.3154 106.5974 112.2592 128.6534 119.0873 110.0849 127.5596 122.3554 111.9867 120.7068 127.3057 109.3739 110.1518 102.9412 112.0422 112.581 109.3724 112.2348 110.9718 110.8682 107.0578 107.7827 107.7183 118.0856 120.5099 121.4044 118.2238 121.0917 120.6845 118.8659 118.4836 122.6504 119.5973 120.0841 120.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 10 10 33 33 33 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 18 18 19 19 5 5 11 11 5 5 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 14 14 6 6 10 10 2 2 9 9 9 9 30 30 10 10 31 31 1 1 14 14 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 10 10 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 6 24 7 25 26 6 18 19 6 18 19 12 20 21 12 20 21 13 22 23 13 22 23 9 11 9 11 9 11 10 14 10 14 2 24 2 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 2 15 2 15 16 30 16 30 17 31 17 31 1 17 1 17 16 32 16 32 15 32 15 32 0.0689 -179.8552 -0.2344 -179.9336 -69.2073 54.3521 170.8952 -158.7671 77.1858 -40.3918 76.1993 -47.8478 -165.4254 85.9365 -36.2923 -154.925 -149.7242 88.047 -30.5858 -162.7377 -43.862 73.6338 73.0083 -168.116 -50.6203 -157.7657 23.9704 -32.3797 149.3564 83.2477 -95.0161 -178.751 1.1541 -0.2816 179.6236 178.7172 -1.6079 0.3304 -179.9948 -177.2394 60.3244 -63.4522 -52.3736 -174.8098 61.4136 63.2567 -59.1795 177.044 -68.9949 50.7458 170.4112 172.832 -67.4273 52.2381 56.0762 175.8169 -64.5177 0.0993 -179.9719 -179.8159 0.1129 179.9554 -0.148 -0.1451 179.7515 179.8969 -0.0617 -0.0187 -179.9773 -179.9112 0.092 0.1932 -179.8036 -0.0386 -179.9918 179.9202 -0.0331 -179.9953 -0.0422 0.0014 179.9545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 9453 NPrTT= 46445 LenC2= 8509 LenP2D= 27351. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 5.54D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00241 0.00412 0.00509 0.00541 0.00800 0.01196 0.01370 0.01582 0.01650 0.01817 0.01842 0.02000 0.02063 0.02090 0.02104 0.02135 0.02154 0.02167 0.02333 0.04073 0.04537 0.04854 0.04908 0.05422 0.05447 0.05477 0.05627 0.05914 0.06349 0.09205 0.09340 0.10055 0.11814 0.12627 0.12890 0.13479 0.13938 0.15415 0.15902 0.16000 0.16003 0.16005 0.16009 0.16109 0.16544 0.17466 0.18571 0.18940 0.19799 0.22233 0.22436 0.22603 0.23044 0.23701 0.24310 0.24490 0.24798 0.25001 0.25337 0.26494 0.28591 0.29634 0.29750 0.31140 0.31813 0.32130 0.32287 0.32432 0.32459 0.32539 0.32760 0.33039 0.33239 0.33384 0.33871 0.33915 0.34200 0.34548 0.34708 0.34868 0.34903 0.35866 0.36293 0.38737 0.42118 0.42287 0.43705 0.45508 0.46431 0.47447 0.52077 0.52797 RFO step: Lambda=-2.09375548D-07. 1 2 3 0.00186354 0.00000206 0.00000000 0.00000086 0.00000023 0.00000023 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.71715 3.42492 3.41365 2.78146 1.87134 2.80133 2.80428 2.81572 2.86901 2.11701 2.09341 2.75798 2.60403 2.91793 2.10871 2.09132 2.90886 2.08833 2.11386 2.70638 2.68988 2.66148 2.05669 2.09609 2.08366 2.08895 2.08669 2.08931 2.65043 2.06661 2.66697 2.06793 2.68027 2.06581 1.55972 1.90444 1.95934 1.96250 1.99484 1.97641 1.94559 1.89003 1.90513 1.89548 1.84593 2.15820 2.16291 1.96172 1.94606 1.96446 1.89720 1.89548 1.89724 1.86045 1.97190 1.87037 1.94022 1.89583 1.91845 1.86266 1.97235 2.23856 2.07227 1.94114 2.21182 2.13022 1.98984 2.08531 2.20804 1.95216 1.95174 1.82028 1.91341 1.93504 1.88872 1.95796 1.92513 1.92497 1.88370 1.87578 1.89432 2.06960 2.10669 2.10690 2.07291 2.11894 2.09134 2.07538 2.06836 2.13944 2.08193 2.10066 2.10060 0.00221 -3.13910 -0.00406 3.13739 -1.15492 0.99884 3.03588 -2.67842 1.44839 -0.57523 1.32625 -0.83013 -2.85375 1.47070 -0.66446 -2.72129 -2.55057 1.59745 -0.45938 -2.74522 -0.65770 1.37152 1.27764 -2.91803 -0.88881 -2.83087 0.34153 -0.65244 2.51997 1.35222 -1.75856 -3.11696 0.02215 -0.00302 3.13609 3.11864 -0.02280 0.00479 -3.13666 -3.02838 1.07955 -1.00468 -0.85401 -3.02927 1.16968 1.16363 -1.01163 -3.09586 -1.07548 1.02503 3.11734 3.13490 -1.04777 1.04454 1.10285 -3.07983 -0.98752 -0.00007 3.14126 -3.13943 0.00190 -3.14116 -0.00295 -0.00218 3.13603 3.14080 -0.00031 -0.00048 -3.14159 -3.14100 0.00117 0.00397 -3.13705 -0.00060 -3.14118 3.14052 -0.00006 -3.14076 -0.00019 0.00026 3.14083 0.00001 0.00004 0.00008 -0.00006 0.00010 0.00001 -0.00002 0.00002 -0.00005 0.00006 -0.00005 -0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00008 -0.00002 0.00002 -0.00002 0.00010 -0.00004 -0.00002 -0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00006 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00003 0.00002 0.00002 0.00005 0.00003 0.00009 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00022 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-0.00007 -0.00008 -0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00006 0.00003 0.00006 0.00004 0.00001 0.00003 0.00000 3.71722 3.42498 3.41389 2.78132 1.87151 2.80138 2.80432 2.81575 2.86886 2.11716 2.09326 2.75794 2.60403 2.91808 2.10879 2.09125 2.90885 2.08826 2.11398 2.70641 2.68982 2.66149 2.05675 2.09617 2.08360 2.08896 2.08669 2.08929 2.65036 2.06664 2.66693 2.06797 2.68028 2.06579 1.55964 1.90403 1.95914 1.96221 1.99463 1.97668 1.94544 1.89001 1.90501 1.89540 1.84601 2.15813 2.16297 1.96173 1.94592 1.96430 1.89701 1.89601 1.89707 1.86060 1.97201 1.87015 1.94002 1.89598 1.91854 1.86273 1.97236 2.23849 2.07234 1.94119 2.21192 2.13008 1.98985 2.08538 2.20796 1.95228 1.95189 1.82008 1.91330 1.93519 1.88861 1.95804 1.92506 1.92481 1.88385 1.87570 1.89441 2.06961 2.10674 2.10683 2.07303 2.11892 2.09124 2.07538 2.06835 2.13945 2.08187 2.10071 2.10061 0.00235 -3.13910 -0.00413 3.13702 -1.15465 0.99917 3.03604 -2.67646 1.45042 -0.57321 1.32894 -0.82736 -2.85099 1.47261 -0.66302 -2.71981 -2.54946 1.59810 -0.45869 -2.74601 -0.65839 1.37068 1.27759 -2.91798 -0.88891 -2.83180 0.34045 -0.65346 2.51880 1.35119 -1.75974 -3.11696 0.02203 -0.00288 3.13610 3.11875 -0.02237 0.00476 -3.13636 -3.02821 1.07952 -1.00459 -0.85377 -3.02922 1.16985 1.16424 -1.01121 -3.09532 -1.07651 1.02419 3.11647 3.13398 -1.04850 1.04377 1.10171 -3.08077 -0.98850 -0.00025 3.14121 -3.13950 0.00196 -3.14103 -0.00287 -0.00218 3.13598 3.14088 -0.00023 -0.00056 3.14152 -3.14106 0.00112 0.00396 -3.13704 -0.00057 -3.14111 3.14055 0.00000 -3.14072 -0.00018 0.00029 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000023 0.006918 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.925647e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 17 16 10 11 12 33 5 7 8 6 18 19 9 11 12 20 21 13 22 23 10 14 15 24 25 26 27 28 29 16 30 17 31 17 32 1.967 1.8124 1.8064 1.4719 0.9903 1.4824 1.484 1.49 1.5182 1.1203 1.1078 1.4595 1.378 1.5441 1.1159 1.1067 1.5393 1.1051 1.1186 1.4322 1.4234 1.4084 1.0884 1.1092 1.1026 1.1054 1.1042 1.1056 1.4025 1.0936 1.4113 1.0943 1.4183 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 10 12 5 5 7 4 4 4 6 6 18 5 5 9 4 4 4 12 12 20 4 4 4 13 13 22 6 6 10 2 2 9 2 2 6 3 3 3 7 7 25 8 8 8 27 27 28 9 9 16 10 10 17 1 1 14 15 15 16 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 33 7 8 8 6 18 19 18 19 19 9 11 11 12 20 21 20 21 21 13 22 23 22 23 23 10 14 14 9 15 15 6 24 24 7 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 14 17 17 16 32 32 89.3652 109.1163 112.2617 112.4432 114.296 113.2398 111.4739 108.2907 109.1562 108.603 105.7641 123.6557 123.9256 112.3984 111.5013 112.5553 108.7018 108.6029 108.7038 106.5959 112.9815 107.1645 111.1663 108.6232 109.9193 106.7225 113.0073 128.2601 118.7324 111.2191 126.7281 122.0528 114.0093 119.4795 126.5111 111.8507 111.8263 104.2944 109.6303 110.8698 108.2156 112.1828 110.3021 110.2925 107.9279 107.4741 108.5365 118.5791 120.7042 120.7164 118.7688 121.4064 119.8248 118.9106 118.5084 122.581 119.2857 120.3588 120.3554 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 10 10 33 33 33 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 18 18 19 19 5 5 11 11 5 5 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 14 14 6 6 10 10 2 2 9 9 9 9 30 30 10 10 31 31 1 1 14 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 10 10 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 15 6 24 7 25 26 6 18 19 6 18 19 12 20 21 12 20 21 13 22 23 13 22 23 9 11 9 11 9 11 10 14 10 14 2 24 2 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 2 15 2 15 16 30 16 30 17 31 17 31 1 17 1 17 16 32 16 32 15 32 15 0.1267 -179.8572 -0.2329 179.7593 -66.1721 57.2295 173.9434 -153.4619 82.9865 -32.9584 75.9885 -47.5631 -163.508 84.2652 -38.0709 -155.9182 -146.1369 91.527 -26.3203 -157.2893 -37.6832 78.5823 73.2032 -167.1907 -50.9252 -162.1972 19.5683 -37.3821 144.3834 77.4767 -100.7578 -178.5884 1.2689 -0.1728 179.6845 178.6849 -1.3066 0.2743 -179.7172 -173.5136 61.8535 -57.5642 -48.9314 -173.5644 67.018 66.671 -57.962 -177.3796 -61.6207 58.7299 178.6104 179.6165 -60.0329 59.8476 63.1884 -176.461 -56.5805 -0.0038 179.9811 -179.876 0.1089 -179.9753 -0.1689 -0.1251 179.6813 179.9546 -0.0176 -0.0278 180.0001 -179.9662 0.0668 0.2274 -179.7396 -0.0343 -179.9761 179.9383 -0.0035 -179.9525 -0.0106 0.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1141999999998 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.393756 0.000000 9.589306 7.605025 0.000000 7.217429 4.603798 3.716692 0.000000 5.797534 4.054227 4.380772 1.501650 0.000000 5.445212 2.587155 5.574486 2.467869 1.500908 0.000000 8.014638 5.991812 2.427780 1.495497 2.465652 3.759940 0.000000 7.476313 4.913872 4.860610 1.502043 2.473316 3.094401 2.486247 0.000000 4.165941 2.599575 6.806484 3.819102 2.585123 1.466107 5.033573 4.245149 0.000000 4.661489 1.747286 7.869631 4.826384 3.802548 2.393261 6.152568 5.141847 1.416102 0.000000 6.518456 1.754348 5.919031 2.883206 2.542712 1.354911 4.249670 3.402063 2.353297 2.532874 0.000000 8.680643 6.192323 1.434187 2.451157 3.171116 4.235456 1.540067 3.742851 5.543263 6.535176 4.495230 0.000000 8.963495 5.618759 5.099435 2.482460 3.798999 4.274823 3.084154 1.528565 5.526192 6.221295 4.163009 4.093174 0.000000 2.857640 3.938758 7.256565 4.536562 3.126992 2.587587 5.530702 4.921460 1.404758 2.431632 3.708054 6.153149 6.356539 0.000000 4.173946 2.822518 9.144996 6.151382 5.030247 3.716075 7.447007 6.394168 2.462150 1.394163 3.916768 7.848125 7.511216 2.845566 0.000000 1.913717 4.481401 8.606482 5.901286 4.510192 3.804987 6.921373 6.193739 2.397278 2.747944 4.726918 7.513050 7.601704 1.390721 2.420322 0.000000 2.864928 4.068732 9.470996 6.604017 5.311987 4.264448 7.776469 6.845238 2.811423 2.392681 4.833280 8.275188 8.125096 2.454160 1.393952 1.406485 0.000000 5.181530 4.694814 4.914510 2.188206 1.114118 2.158194 2.903437 2.678548 2.732215 4.092244 3.385329 3.896422 4.171614 2.798950 5.144106 4.158299 5.164040 0.000000 5.919069 4.525785 3.873960 2.143123 1.118153 2.129395 2.558565 3.422984 3.028659 4.231435 3.081502 2.793020 4.617583 3.413587 5.395306 4.752334 5.604679 1.785081 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112.2973 -3.5375 75.3954 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 0 298.1141999999998 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.550491 0.000000 9.644337 7.681011 0.000000 7.336879 4.699150 3.803748 0.000000 5.906098 4.150903 4.449031 1.482402 0.000000 5.509958 2.680990 5.635590 2.505710 1.518216 0.000000 8.137234 6.041644 2.498494 1.483960 2.463008 3.774790 0.000000 7.716896 5.015278 4.949547 1.490012 2.470657 3.152214 2.498361 0.000000 4.247326 2.686022 6.839941 3.868047 2.625064 1.459458 5.064253 4.359820 0.000000 4.749843 1.812388 7.899419 4.889465 3.853396 2.411424 6.183912 5.263534 1.432155 0.000000 6.604664 1.806426 5.979386 2.911598 2.557166 1.377991 4.241127 3.409242 2.358290 2.544677 0.000000 8.759450 6.245378 1.471884 2.503212 3.220576 4.279442 1.544102 3.773570 5.568559 6.555644 4.526318 0.000000 9.190385 5.630345 5.270398 2.525981 3.811435 4.308440 3.166763 1.539305 5.599399 6.283173 4.121064 4.173811 0.000000 2.916136 4.039317 7.296311 4.603458 3.185742 2.594026 5.594777 5.081110 1.423423 2.457062 3.732827 6.196180 6.488871 0.000000 4.248038 2.884661 9.167642 6.228815 5.092444 3.741562 7.493763 6.549855 2.485061 1.408394 3.944125 7.870125 7.608092 2.864377 0.000000 1.967032 4.584596 8.637975 5.983642 4.580860 3.826456 6.996555 6.381731 2.429675 2.782932 4.764213 7.554545 7.757566 1.402545 2.441676 0.000000 2.923027 4.158443 9.499363 6.694840 5.388114 4.296413 7.847394 7.035098 2.847761 2.426640 4.874994 8.311512 8.268663 2.474113 1.411302 1.418338 0.000000 5.341948 4.791019 5.022430 2.160653 1.120275 2.162458 2.940881 2.665345 2.795321 4.158425 3.382762 3.978985 4.179559 2.905160 5.229320 4.274886 5.275497 0.000000 5.943287 4.645366 3.900535 2.110796 1.107784 2.145977 2.508220 3.396389 3.034755 4.267999 3.135452 2.827927 4.625854 3.404455 5.430645 4.757060 5.631955 1.776659 0.000000 7.713397 6.615021 2.660571 2.172019 2.614704 4.106348 1.115882 3.058879 5.193048 6.462395 4.865220 2.174572 3.983717 5.436544 7.674623 6.816506 7.828057 2.728021 2.477438 0.000000 9.037726 6.721484 2.796031 2.116610 3.371755 4.606682 1.106680 2.530382 5.935919 7.003104 4.922118 2.169089 2.737322 6.503436 8.335957 7.903212 8.734253 3.729794 3.585052 1.781956 0.000000 7.136954 4.274392 5.849845 2.100775 2.525190 2.695612 3.408564 1.105097 3.710913 4.469861 2.902765 4.572051 2.162673 4.506309 5.698843 5.702176 6.230501 2.639212 3.604773 3.893865 3.604948 0.000000 7.691363 5.915949 5.162938 2.162189 2.906953 3.834224 2.722371 1.118608 4.864979 5.911393 4.354485 4.211822 2.189525 5.309972 7.104996 6.593483 7.402426 2.685270 3.762657 2.919260 2.611048 1.784350 0.000000 7.637079 2.526404 5.547906 2.695206 2.898663 2.206357 3.915311 3.172370 3.407578 3.606585 1.088356 4.080542 3.512340 4.736867 4.990673 5.830529 5.961088 3.844230 3.446711 4.742297 4.441495 2.902497 4.243939 0.000000 9.419167 6.060790 2.147269 2.773379 3.715696 4.497800 2.182968 3.881470 5.875499 6.675410 4.401748 1.109201 3.917521 6.709933 8.038527 8.047310 8.651882 4.610619 3.507181 3.093705 2.487698 4.642601 4.523582 3.724728 0.000000 8.084649 5.801794 2.045397 2.756135 2.959199 3.863751 2.193878 4.208710 5.007879 5.975925 4.203137 1.102627 4.843297 5.588032 7.224123 6.886917 7.623879 3.793450 2.265382 2.566400 3.093591 4.811590 4.700853 3.948567 1.791853 0.000000 9.882194 6.509369 4.696158 2.835185 4.273924 5.019587 2.925244 2.208241 6.377404 7.156143 4.897616 3.831737 1.105423 7.202017 8.509157 8.528433 9.127616 4.657098 4.904643 3.755194 2.167363 3.102009 2.578347 4.204054 3.556656 4.695383 0.000000 9.402377 5.047754 5.469721 2.783951 3.998958 4.186700 3.581763 2.183644 5.509136 5.985980 3.656162 4.251112 1.104229 6.585662 7.336234 7.810254 8.159165 4.592880 4.766811 4.548332 3.319366 2.502589 3.107901 2.856373 3.754409 4.822393 1.786828 0.000000 9.587595 6.141390 6.286738 3.474725 4.616543 5.007654 4.144321 2.184560 6.163455 6.773106 4.815286 5.249052 1.105614 7.004345 8.021727 8.197486 8.668938 4.805691 5.526726 4.837732 3.628503 2.501932 2.507550 4.290317 5.010345 5.923358 1.782783 1.793863 0.000000 3.015195 4.877835 6.780457 4.352750 2.923843 2.892891 5.128387 4.877615 2.193579 3.457361 4.214546 5.822186 6.374181 1.093605 3.957882 2.174863 3.461888 2.372387 3.027867 4.776402 6.036012 4.487599 4.916729 5.096991 6.485873 5.261798 6.971109 6.628629 6.912677 0.000000 5.096452 3.106082 10.011988 7.066067 6.028582 4.599180 8.370429 7.337408 3.480446 2.187997 4.535175 8.680645 8.267218 3.958655 1.094302 3.435043 2.173815 6.239998 6.380235 8.631849 9.181716 6.444169 7.962375 5.500931 8.748591 8.037497 9.203165 7.890143 8.638746 5.052120 0.000000 3.013720 5.057881 10.542643 7.782550 6.465153 5.389173 8.923259 8.092442 3.940791 3.423626 5.926757 9.378961 9.322742 3.456525 2.178608 2.184915 1.093181 6.304436 6.679047 8.868592 9.813085 7.262668 8.425896 7.007735 9.728868 8.664729 10.197957 9.211497 9.682666 4.353338 2.508069 0.000000 10.385473 8.228637 0.990272 4.113586 5.000994 6.218202 2.732590 5.032042 7.495882 8.547217 6.484406 2.025277 5.117213 7.993887 9.855418 9.364761 10.225232 5.523492 4.619298 2.981694 2.620043 6.027863 5.178992 5.944038 2.402201 2.878170 4.368119 5.382533 6.067606 7.466419 10.689279 11.285023 0.000000 0.4367633 0.1393943 0.1176448 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9453 NPrTT= 46445 LenC2= 8481 LenP2D= 27164. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.19D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 33 MxSgA2= 33. 1 Closed 1 1 1 -1045.07379984711 -1045.13757499213 -0.063775145012 -1045.39460793600 -0.257032943875 -1045.39429030943 0.000317626567 -1045.42310435290 -0.028814043471 -1045.42419314187 -0.001088788966 -1045.42421740067 -0.000024258802 -1045.42422505866 -0.000007657988 -1045.42422509297 -0.000000034305 -1045.42422517856 -0.000000085599 -1045.42422518179 -0.000000003221 -1045.42422518213 -0.000000000347 -1045.42422518213 0.000000000005 -1045.42422518214 -0.000000000017 -1045.42422518 14 1.032943786443e+03 -4.944873470792e+03 1.617503858819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.90020476e-01 6.61883687e-01 -7.55391538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008424442 -0.017256681 -0.002988087 0.007098292 0.047076597 0.009527212 -0.012813799 -0.020055714 0.016232050 0.005532980 -0.016190557 -0.011296251 -0.012257696 0.004113762 0.007301576 0.011881711 -0.030129981 -0.005939277 0.004304357 0.013534237 0.004823279 0.005961777 0.008418357 0.006622095 -0.015341283 0.003043201 0.000145475 -0.000138421 -0.007577277 -0.001331102 -0.008999368 0.005209558 0.000882658 0.002738383 -0.003549147 -0.001671261 -0.000101465 0.003421072 -0.002223658 -0.004429800 -0.006356262 -0.001514658 0.004824553 0.008228712 0.001815524 -0.001484957 0.000706851 0.000022755 0.011494828 -0.000856542 0.000312401 -0.000983175 -0.000720689 -0.002379228 -0.001372325 0.001603701 -0.006341816 0.002771933 -0.001500738 0.001324000 0.002708730 0.001726879 0.003160103 -0.005141458 -0.002466983 0.002403165 -0.000265744 -0.004341568 -0.000435351 -0.003559847 0.001978187 0.000030900 0.005144338 0.005473354 -0.003093076 0.002760388 0.004236635 -0.004199632 -0.005663386 -0.002618734 -0.001118344 0.002217104 0.002254014 0.003162198 0.000204309 0.001425368 -0.006661161 -0.000223202 -0.002923749 -0.000462297 0.002708415 0.002017589 0.000501041 0.001530064 -0.000722079 -0.000065456 -0.009530677 0.002798627 -0.006545778 0.047076597 0.008377661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.43580510720 -1045.43589021856 -0.000085111355 -1045.43588927333 0.000000945231 -1045.43589097455 -0.000001701221 -1045.43589098783 -0.000000013280 -1045.43589101422 -0.000000026395 -1045.43589101566 -0.000000001434 -1045.43589101574 -0.000000000087 -1045.43589101574 0.000000000002 -1045.43589101575 -0.000000000011 -1045.43589102 10 1.032263478537e+03 -4.912853552406e+03 1.601854461087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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|33 H 1S|2S 1.21404 0.78588 1.28957 1.01931 1.35150 0.47416 0.25340 0.55419 0.02700 0.01145 0.02150 0.74106 1.22732 0.97821 1.00683 1.08922 0.85551 1.79040 1.79754 1.80746 0.21162 0.21048 0.20947 0.60211 0.69532 0.81437 0.32411 0.50693 0.86191 1.13237 0.85949 0.94832 0.90612 0.99851 1.20144 1.23118 0.22986 0.45431 0.47242 1.15937 0.83093 0.82472 0.76770 0.88928 1.12925 0.99429 0.05782 0.31455 0.16237 1.17429 0.81412 0.72689 0.69302 0.82303 0.88815 0.93652 0.04892 0.16566 0.19980 1.17436 0.81390 0.75415 0.34505 0.89636 0.89905 0.80323 -0.17531 -0.19768 0.19456 1.17435 0.81418 0.73561 0.62334 0.84266 0.89490 0.89450 0.12221 0.17181 0.08930 1.17435 0.81426 0.73305 0.62579 0.93231 0.90213 0.78937 0.15660 0.13640 0.07226 1.17433 0.81377 0.75130 0.45995 0.90781 0.90369 0.80293 -0.06403 -0.33902 0.18448 1.17438 0.81381 0.73538 0.73115 0.93248 0.83565 0.82271 0.05403 0.02821 0.27287 1.17441 0.81396 0.73844 0.81389 0.88795 0.89838 0.80849 0.22149 0.10805 0.28550 1.17445 0.81421 0.74798 0.59459 0.81526 0.85942 0.89757 0.15309 0.15285 0.11729 1.17426 0.81434 0.72686 0.68015 0.89399 0.89048 0.92082 0.17571 0.17715 0.22233 1.17433 0.81396 0.75002 0.54874 0.91033 0.92961 0.78880 0.05927 0.12571 0.23126 1.17436 0.81410 0.75202 0.53199 0.91453 0.92729 0.77779 0.02478 0.11165 0.22492 1.17452 0.81397 0.74621 0.67084 0.91174 0.78458 0.82767 0.01901 0.00479 0.26493 1.17439 0.81411 0.75487 0.52377 0.94443 0.88734 0.78188 0.16880 -0.06164 0.21828 0.51112 0.27997 0.51244 0.25117 0.51181 0.26931 0.51701 0.28766 0.51591 0.25060 0.51298 0.29087 0.50457 0.20992 0.51351 0.28328 0.51801 0.26537 0.51253 0.28239 0.50949 0.26689 0.50899 0.27538 0.51237 0.23077 0.51319 0.23665 0.51186 0.23471 0.49150 0.17495 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 33 Br S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.002019 0.270113 -0.434027 -0.130278 -0.470396 0.492333 -0.362868 -0.336512 0.404776 -0.400655 -0.750557 -0.326710 -0.676081 -0.332044 -0.253425 -0.218261 -0.206236 0.208905 0.236390 0.218878 0.195326 0.233491 0.196148 0.285509 0.203217 0.216629 0.205084 0.223619 0.215635 0.256865 0.250165 0.253430 0.333556 0.00000 -7.50935432e-01 6.94396251e-01 -8.27651786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9087 1.7650 -2.1037 3.3442 -109.4643 -123.3773 -124.8211 1.8843 11.4433 4.2455 9.7566 -4.1564 -5.6002 1.8843 11.4433 4.2455 -160.9735 44.7250 -23.8741 -37.2745 68.7811 -32.1981 -31.6559 21.5929 -10.1767 -14.8649 -6157.1624 -2182.1567 -825.3360 474.3082 85.7129 326.6823 59.6456 -87.8166 31.6284 -1598.8619 -1440.3041 -527.7217 123.3620 -12.8605 78.8302 0 -1045.435891 3.828E-9 3.433E-5 7.2538072,-3.0902007,-4.1636065,1.4009042,8.5078139,3.1563923 C01 [X(C13H16Br1N1O1S1)] -0.7509354 0.6943963 -0.8276518 @ 0.000008331 -0.000002203 -0.000002620 0.000044488 0.000082960 0.000008223 0.000130505 -0.000033140 0.000085895 -0.000000149 0.000035742 0.000041799 0.000004654 0.000051506 0.000065519 -0.000010906 -0.000068252 0.000024783 -0.000037433 -0.000051675 -0.000027894 0.000010360 0.000059089 -0.000049140 0.000017281 -0.000023537 0.000007200 0.000015116 0.000010710 0.000015856 -0.000043257 -0.000044668 -0.000027878 -0.000053942 -0.000023229 0.000013963 -0.000022943 0.000006655 0.000016844 0.000007248 0.000031518 0.000004761 -0.000034868 -0.000068427 -0.000012171 -0.000048807 0.000028960 0.000002356 0.000035864 0.000030193 0.000006202 0.000025124 -0.000019127 -0.000066074 0.000010988 0.000025357 -0.000045704 0.000046631 -0.000022706 -0.000035514 0.000026955 0.000019960 0.000012637 -0.000026247 -0.000021746 0.000018070 -0.000011142 -0.000045837 -0.000005418 -0.000029591 -0.000001445 0.000024348 0.000007534 0.000025742 -0.000001835 -0.000032501 0.000001394 0.000008260 -0.000008339 -0.000005692 -0.000022954 0.000010436 -0.000006172 0.000011335 0.000005210 -0.000017150 0.000004262 0.000004396 -0.000009123 -0.000004123 0.000011510 0.000011222 0.000004456 -0.000006422 0.000005275 0.000001087 -0.000056082 0.000037847 -0.000076532 298.1141999999998 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000202062 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16BrNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1141999999998 0 1 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6691.inp" -scrdir="/scratch/" chk=000202062-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 000202062 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 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000170 0.000056 0.080350 0.023596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.954127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.2997486861 211 479 211 66 66 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 33 33 33 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 0 298.1141999999998 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.550491 0.000000 9.644338 7.681011 0.000000 7.336879 4.699149 3.803748 0.000000 5.906099 4.150903 4.449031 1.482402 0.000000 5.509958 2.680989 5.635591 2.505710 1.518217 0.000000 8.137234 6.041643 2.498494 1.483960 2.463007 3.774790 0.000000 7.716897 5.015278 4.949547 1.490012 2.470657 3.152214 2.498361 0.000000 4.247326 2.686022 6.839941 3.868047 2.625064 1.459458 5.064253 4.359820 0.000000 4.749844 1.812388 7.899420 4.889465 3.853396 2.411424 6.183912 5.263534 1.432156 0.000000 6.604664 1.806426 5.979386 2.911598 2.557166 1.377991 4.241128 3.409242 2.358290 2.544677 0.000000 8.759451 6.245377 1.471884 2.503213 3.220575 4.279442 1.544103 3.773570 5.568558 6.555644 4.526319 0.000000 9.190386 5.630344 5.270398 2.525981 3.811435 4.308440 3.166763 1.539304 5.599399 6.283173 4.121064 4.173811 0.000000 2.916136 4.039317 7.296311 4.603458 3.185743 2.594026 5.594777 5.081110 1.423423 2.457062 3.732827 6.196180 6.488872 0.000000 4.248039 2.884661 9.167642 6.228814 5.092445 3.741561 7.493762 6.549855 2.485061 1.408393 3.944125 7.870124 7.608091 2.864377 0.000000 1.967033 4.584596 8.637975 5.983642 4.580860 3.826456 6.996554 6.381731 2.429675 2.782932 4.764213 7.554545 7.757566 1.402544 2.441677 0.000000 2.923027 4.158444 9.499363 6.694840 5.388115 4.296413 7.847394 7.035098 2.847761 2.426640 4.874994 8.311512 8.268663 2.474113 1.411303 1.418338 0.000000 5.341948 4.791018 5.022430 2.160653 1.120276 2.162458 2.940881 2.665346 2.795320 4.158425 3.382763 3.978986 4.179559 2.905160 5.229320 4.274885 5.275497 0.000000 5.943287 4.645366 3.900536 2.110796 1.107784 2.145977 2.508220 3.396390 3.034755 4.267999 3.135452 2.827927 4.625854 3.404455 5.430645 4.757059 5.631955 1.776659 0.000000 7.713397 6.615020 2.660571 2.172020 2.614704 4.106349 1.115882 3.058880 5.193048 6.462395 4.865221 2.174572 3.983718 5.436545 7.674623 6.816506 7.828057 2.728022 2.477438 0.000000 9.037726 6.721483 2.796030 2.116610 3.371754 4.606682 1.106679 2.530381 5.935918 7.003103 4.922118 2.169089 2.737322 6.503436 8.335956 7.903212 8.734252 3.729794 3.585051 1.781956 0.000000 7.136955 4.274392 5.849845 2.100774 2.525190 2.695612 3.408564 1.105097 3.710913 4.469861 2.902766 4.572052 2.162673 4.506309 5.698843 5.702176 6.230501 2.639212 3.604773 3.893865 3.604948 0.000000 7.691364 5.915949 5.162939 2.162189 2.906953 3.834224 2.722372 1.118608 4.864979 5.911393 4.354486 4.211823 2.189525 5.309973 7.104996 6.593483 7.402426 2.685271 3.762658 2.919261 2.611048 1.784350 0.000000 7.637079 2.526403 5.547906 2.695206 2.898663 2.206357 3.915311 3.172370 3.407578 3.606585 1.088356 4.080542 3.512340 4.736867 4.990672 5.830528 5.961087 3.844231 3.446711 4.742298 4.441495 2.902498 4.243939 0.000000 9.419167 6.060790 2.147269 2.773380 3.715696 4.497801 2.182969 3.881470 5.875499 6.675411 4.401749 1.109202 3.917521 6.709934 8.038528 8.047311 8.651882 4.610620 3.507181 3.093706 2.487698 4.642601 4.523582 3.724728 0.000000 8.084649 5.801793 2.045397 2.756135 2.959198 3.863751 2.193877 4.208709 5.007879 5.975926 4.203136 1.102626 4.843296 5.588032 7.224123 6.886917 7.623879 3.793450 2.265383 2.566399 3.093589 4.811590 4.700853 3.948567 1.791853 0.000000 9.882193 6.509368 4.696158 2.835185 4.273923 5.019587 2.925243 2.208240 6.377403 7.156142 4.897616 3.831737 1.105423 7.202017 8.509157 8.528432 9.127615 4.657097 4.904642 3.755194 2.167363 3.102009 2.578347 4.204054 3.556656 4.695382 0.000000 9.402378 5.047754 5.469721 2.783951 3.998958 4.186701 3.581763 2.183644 5.509136 5.985980 3.656163 4.251113 1.104229 6.585663 7.336234 7.810254 8.159165 4.592881 4.766812 4.548332 3.319367 2.502590 3.107902 2.856373 3.754409 4.822392 1.786829 0.000000 9.587595 6.141389 6.286737 3.474725 4.616542 5.007654 4.144320 2.184560 6.163455 6.773106 4.815286 5.249052 1.105613 7.004345 8.021727 8.197486 8.668938 4.805691 5.526725 4.837732 3.628503 2.501932 2.507550 4.290316 5.010345 5.923357 1.782783 1.793863 0.000000 3.015195 4.877835 6.780457 4.352749 2.923844 2.892891 5.128386 4.877616 2.193578 3.457361 4.214546 5.822185 6.374181 1.093605 3.957882 2.174863 3.461888 2.372386 3.027866 4.776403 6.036011 4.487599 4.916729 5.096990 6.485874 5.261798 6.971108 6.628629 6.912677 0.000000 5.096451 3.106083 10.011988 7.066067 6.028582 4.599179 8.370429 7.337409 3.480447 2.187997 4.535175 8.680645 8.267218 3.958655 1.094302 3.435043 2.173815 6.239998 6.380235 8.631849 9.181716 6.444170 7.962375 5.500931 8.748592 8.037497 9.203164 7.890143 8.638747 5.052120 0.000000 3.013720 5.057881 10.542643 7.782549 6.465153 5.389172 8.923258 8.092442 3.940791 3.423626 5.926756 9.378960 9.322741 3.456525 2.178608 2.184915 1.093181 6.304435 6.679046 8.868592 9.813084 7.262668 8.425895 7.007734 9.728868 8.664729 10.197956 9.211497 9.682665 4.353338 2.508069 0.000000 10.385473 8.228637 0.990271 4.113586 5.000994 6.218203 2.732591 5.032042 7.495882 8.547217 6.484407 2.025277 5.117213 7.993887 9.855418 9.364760 10.225232 5.523492 4.619299 2.981694 2.620043 6.027863 5.178993 5.944038 2.402201 2.878170 4.368119 5.382534 6.067606 7.466419 10.689279 11.285023 0.000000 C13H16BrNOS 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 0 298.1141999999998 AuxInfo=1/0/N:13,8,17,15,7,12,14,5,11,6,16,9,10,1,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:33BrSONCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s2s9;s2s6;s3s7;s8;s9;s10;s1s14;s15s16;s5;s5;s7;s7;s8;s8;s11;s12;s12;s13;s13;s13;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4367633 0.1393943 0.1176448 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= 9453 NPrTT= 46445 LenC2= 8481 LenP2D= 27164. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.19D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 33 MxSgA2= 33. 1 Closed 1 1 1 -1045.10009078663 -1045.14851800164 -0.048427215009 -1045.40375901070 -0.255241009058 -1045.39959526476 0.004163745944 -1045.43340542447 -0.033810159718 -1045.43586539002 -0.002459965545 -1045.43589981149 -0.000034421469 -1045.43591653620 -0.000016724714 -1045.43591722824 -0.000000692034 -1045.43591739200 -0.000000163762 -1045.43591739608 -0.000000004085 -1045.43591739653 -0.000000000444 -1045.43591739655 -0.000000000029 -1045.43591739660 -0.000000000042 -1045.43591740 14 1.032263200453e+03 -4.912853087668e+03 1.601854221133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049178. IVT= 155059 IEndB= 155059 NGot= 939524096 MDV= 689238877 LenX= 689238877 LenY= 689193915 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254904078. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.57D-15 1.00D-09 XBig12= 4.51D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.57D-15 1.00D-09 XBig12= 1.15D+02 2.54D+00. 99 vectors produced by pass 2 Test12= 9.57D-15 1.00D-09 XBig12= 9.96D-01 1.90D-01. 99 vectors produced by pass 3 Test12= 9.57D-15 1.00D-09 XBig12= 6.65D-04 3.37D-03. 69 vectors produced by pass 4 Test12= 9.57D-15 1.00D-09 XBig12= 1.43D-07 6.95D-05. 8 vectors produced by pass 5 Test12= 9.57D-15 1.00D-09 XBig12= 9.67D-12 3.20D-07. 2 vectors produced by pass 6 Test12= 9.57D-15 1.00D-09 XBig12= 1.68D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.524 19.644 196.228 0.583 -11.710 108.419 428.741 59.416 399.579 -6.327 -38.600 167.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2298S Wed Nov 8 05:27:15 2017 -88.12087 -18.76199 -14.00215 -9.96755 -9.95000 -9.94371 -9.94119 -9.93483 -9.93482 -9.93031 -9.92780 -9.92736 -9.92715 -9.92690 -9.92688 -9.89190 -7.72233 -5.74447 -5.73987 -5.73321 -0.92743 -0.85134 -0.82670 -0.78544 -0.74114 -0.72049 -0.69315 -0.68709 -0.66024 -0.64963 -0.60696 -0.57337 -0.57021 -0.54385 -0.52756 -0.50413 -0.46264 -0.45152 -0.44374 -0.43835 -0.43192 -0.42097 -0.40922 -0.40374 -0.38352 -0.38151 -0.37502 -0.36610 -0.35841 -0.35344 -0.33955 -0.33616 -0.32884 -0.32791 -0.31847 -0.31347 -0.30956 -0.30306 -0.27619 -0.26880 -0.25703 -0.25648 -0.22333 -0.21664 -0.20300 -0.17570 -0.07126 -0.05014 -0.04952 -0.01100 -0.00483 0.03005 0.03927 0.04242 0.05104 0.05511 0.07448 0.08070 0.08949 0.09778 0.09828 0.10336 0.10966 0.12453 0.12996 0.13426 0.13585 0.14189 0.15036 0.15794 0.16529 0.16875 0.17311 0.18151 0.18687 0.18915 0.19954 0.20674 0.21227 0.22020 0.23020 0.24704 0.24963 0.25893 0.26665 0.26796 0.27971 0.28234 0.29252 0.29945 0.30663 0.31608 0.32137 0.33556 0.34302 0.34589 0.35103 0.35620 0.35793 0.36676 0.37092 0.38239 0.38278 0.38461 0.39694 0.40221 0.40375 0.41027 0.41198 0.43827 0.44083 0.45355 0.45610 0.46790 0.47456 0.48646 0.49592 0.49967 0.50684 0.52839 0.54548 0.55585 0.57480 0.59515 0.60785 0.60858 0.63074 0.64544 0.67222 0.69230 0.70385 0.72987 0.73982 0.75661 0.78382 0.80709 0.82607 0.85080 0.86367 0.88253 0.88612 0.91165 0.91710 0.93849 0.94873 0.96737 0.97911 0.98231 1.00895 1.01679 1.03819 1.04839 1.05906 1.08453 1.10847 1.11577 1.13671 1.14497 1.15886 1.17784 1.18281 1.20807 1.28007 1.29771 1.32655 1.36617 1.40285 1.42567 1.52426 1.63589 5.08934 5.11922 5.22688 7.44188 7.65444 22.29102 22.47878 22.48772 22.53124 22.54889 22.59412 22.60712 22.62665 22.64467 22.65173 22.68595 22.73447 22.77985 31.53730 41.47303 191.73142 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 33 Br S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.002017 0.270225 -0.434033 -0.130247 -0.470496 0.492496 -0.363034 -0.336555 0.404593 -0.400713 -0.750724 -0.326649 -0.676120 -0.331927 -0.253460 -0.218244 -0.206257 0.208912 0.236421 0.218892 0.195393 0.233508 0.196196 0.285571 0.203224 0.216627 0.205104 0.223634 0.215657 0.256863 0.250165 0.253439 0.333557 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 Br S O N C C C C C C C C C C C C C -0.002017 0.270225 -0.100476 -0.130247 -0.025163 0.492496 0.051251 0.093149 0.404593 -0.400713 -0.465153 0.093201 -0.031725 -0.075064 -0.003295 -0.218244 0.047182 0.00000 9.22913013e-01 4.72902177e-01 8.09863686e-01 2.51523928e+02 1.96444147e+01 1.96228065e+02 5.82773297e-01 -1.17096253e+01 1.08418799e+02 -2.5406 -0.0018 -0.0015 0.0010 3.9142 5.7567 23.6892 34.4700 48.2636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5395 34.4033 48.2038 74.3766 85.3614 89.9553 101.1945 128.0676 156.9449 201.1847 223.8906 241.8338 247.9303 255.9471 267.1382 286.1772 301.1073 320.0833 387.2569 407.5554 418.2477 440.6032 487.1336 492.4828 521.8933 555.1390 606.0821 622.2904 702.9395 729.5589 773.4195 788.4138 796.4630 803.1778 805.3257 817.8116 837.3982 880.0040 942.3200 949.3544 959.1287 997.7498 1009.6721 1039.5794 1041.9553 1058.6983 1070.7011 1082.0251 1100.1337 1117.4792 1143.7708 1150.4749 1172.9262 1223.7698 1252.2148 1269.2136 1278.9897 1283.7326 1302.7683 1308.6319 1359.0721 1365.6050 1373.7439 1381.4747 1388.7574 1392.6525 1411.9698 1441.1620 1461.4716 1466.5729 1471.4131 1476.5018 1484.1100 1487.8099 1534.9871 1566.2653 1590.4545 2846.5819 2872.0518 2904.9756 2983.1983 2983.5518 3001.3098 3025.8872 3035.6305 3076.2585 3084.1851 3089.0113 3151.4188 3163.3589 3177.4865 3235.2001 3565.0138 5.6515 5.0118 5.1526 3.1483 5.7236 2.0648 3.9501 2.7714 2.5343 4.1195 1.9114 14.2286 4.7765 2.3782 2.5077 5.8253 1.4661 1.9396 2.9202 4.6813 3.0165 3.7627 4.2239 3.6466 10.0787 5.0574 4.6194 5.4219 6.8364 3.8712 5.5179 2.4615 1.2135 1.2891 1.2313 1.4143 3.2005 1.5104 2.5581 1.3435 3.8304 1.8945 5.0313 3.2307 2.0629 2.0005 2.5683 2.6756 2.1381 1.6252 1.3140 1.4487 1.6777 1.9508 1.4024 1.2957 1.2714 1.2777 1.4113 1.5592 1.2462 1.6286 1.3642 5.8654 1.3481 1.2375 3.2337 3.3938 1.0644 1.1151 1.0659 1.0705 1.0812 1.0738 5.9920 7.2464 7.5669 1.0710 1.0715 1.0691 1.0393 1.0629 1.0854 1.0896 1.0887 1.0983 1.0993 1.1002 1.0894 1.0923 1.0966 1.0950 1.0663 0.0018 0.0035 0.0071 0.0103 0.0246 0.0098 0.0238 0.0268 0.0368 0.0982 0.0565 0.4903 0.1730 0.0918 0.1054 0.2811 0.0783 0.1171 0.2580 0.4581 0.3109 0.4304 0.5906 0.5211 1.6174 0.9183 0.9998 1.2371 1.9903 1.2140 1.9447 0.9015 0.4535 0.4900 0.4705 0.5573 1.3223 0.6891 1.3383 0.7134 2.0761 1.1112 3.0220 2.0571 1.3195 1.3211 1.7347 1.8456 1.5246 1.1957 1.0128 1.1298 1.3599 1.7214 1.2957 1.2298 1.2254 1.2406 1.4113 1.5733 1.3561 1.7894 1.5169 6.5952 1.5319 1.4141 3.7984 4.1530 1.3395 1.4131 1.3597 1.3751 1.4031 1.4005 8.3182 10.4738 11.2774 5.1133 5.2075 5.3156 5.4496 5.5747 5.7604 5.8781 5.9110 6.1238 6.1612 6.1855 6.3745 6.4399 6.5232 6.7528 7.9847 0.3764 0.7309 0.2079 1.1069 0.1067 5.8033 2.3065 1.3260 1.3641 1.2237 0.1568 0.2384 3.4936 3.4891 12.1145 3.9562 101.6136 32.8905 27.3953 4.5933 9.4312 1.0456 2.8340 8.5772 3.0205 6.5552 11.6225 8.1016 5.9143 2.8269 52.3657 1.9951 19.5342 43.3231 8.7395 5.9710 20.4001 24.1435 11.2679 0.9359 126.1715 1.1601 38.2647 49.0477 17.4300 24.7332 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