Gaussian 09 GINC-KIMIK2028 CBGUSER 000286440 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.07789999999983 0 1 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2422.inp" -scrdir="/scratch/" chk=000286440.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 000286440 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 16 4 5 6 5 10 10 19 20 7 8 11 9 13 9 12 14 21 22 15 23 16 24 17 25 18 26 16 27 18 28 29 1.9072 1.4957 1.448 1.3911 1.308 1.4902 1.5571 1.1075 1.1075 1.4626 1.4286 1.4172 1.4162 1.4069 1.4679 1.4061 1.4098 1.1089 1.1089 1.3873 1.0869 1.3904 1.0953 1.3917 1.0943 1.3922 1.091 1.4028 1.0924 1.4022 1.0887 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 2 10 10 19 2 2 3 2 2 8 5 5 9 6 6 9 7 7 8 3 3 3 4 4 21 6 6 15 8 8 16 7 7 17 9 9 18 11 11 16 1 1 12 13 13 18 14 14 17 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 10 10 19 20 19 20 20 3 7 7 8 11 11 9 13 13 9 12 12 8 14 14 4 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 16 27 27 12 15 15 18 28 28 17 29 29 108.5446 127.304 124.1514 109.4068 102.0484 110.6397 110.6337 112.4047 112.4046 108.6148 113.1544 117.3244 129.5213 118.2259 121.1753 120.5989 119.6613 119.661 120.6777 120.3557 118.022 121.6224 120.2814 118.15 121.5686 106.8459 108.961 108.9607 112.2301 112.2312 107.5422 119.9243 120.2857 119.7901 120.5445 119.2616 120.1939 120.0848 119.2685 120.6467 120.8403 119.6687 119.491 119.48 120.0674 120.4526 119.4338 119.1358 121.4304 119.7222 120.1718 120.106 120.525 119.7706 119.7044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 5 5 5 6 6 6 4 4 6 6 4 4 5 5 10 10 5 5 5 2 2 2 19 19 19 20 20 20 2 2 3 3 2 2 11 11 2 2 8 8 5 5 13 13 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 23 23 8 8 24 24 7 7 25 25 9 9 26 26 11 11 27 27 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 10 19 20 10 19 20 3 7 3 7 8 11 8 11 2 7 4 21 22 3 21 22 3 21 22 3 21 22 9 13 9 13 9 12 9 12 15 23 15 23 8 14 8 14 17 25 17 25 7 14 7 14 16 24 16 24 18 26 18 26 16 27 16 27 1 15 1 15 18 28 18 28 17 29 17 29 1 12 1 12 14 29 14 29 0.0105 -119.7818 119.7998 179.9608 60.1685 -60.2498 -0.0116 179.9887 -179.9639 0.0364 -179.9733 0.0334 -0.0302 179.9765 0.0069 -179.9934 0.0003 -121.4661 121.4677 -0.0067 119.3671 -119.3807 118.5386 -122.0876 -0.8354 -118.5447 0.829 122.0813 -0.02 179.9816 179.9803 -0.018 0.0079 -179.9918 -179.9988 0.0015 179.992 -0.0077 -0.0011 179.9991 0.0 -179.999 179.9984 -0.0007 179.9987 -0.001 0.0003 -179.9994 0.0066 -179.9944 -179.9937 0.0053 -0.0017 179.9978 179.9986 -0.0019 0.0005 -179.9987 -179.9986 0.0022 0.0008 -179.9991 -179.9994 0.0006 -179.999 0.0014 0.0015 -179.998 0.0003 -179.9994 179.9999 0.0003 0.0001 -179.9998 179.9993 -0.0005 179.9994 -0.001 -0.0006 179.999 -0.0004 179.9994 179.9992 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8385 NPrTT= 42882 LenC2= 7822 LenP2D= 26325. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.08D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00976 0.01265 0.01505 0.01609 0.01671 0.01714 0.01765 0.01799 0.01833 0.02028 0.02051 0.02060 0.02065 0.02092 0.02095 0.02121 0.02127 0.02134 0.02144 0.02155 0.02183 0.04160 0.04262 0.05560 0.05996 0.08015 0.08615 0.11086 0.11608 0.15274 0.16000 0.16000 0.16000 0.16000 0.16007 0.16115 0.18089 0.19789 0.22002 0.22523 0.22601 0.23032 0.24407 0.24617 0.24670 0.25000 0.25000 0.25008 0.26119 0.27150 0.29570 0.32688 0.32721 0.32784 0.32862 0.32880 0.34150 0.34315 0.34396 0.34543 0.34748 0.34838 0.34988 0.35201 0.35503 0.37830 0.38676 0.39710 0.41027 0.41907 0.43393 0.44219 0.44506 0.45415 0.45965 0.46257 0.46725 0.47187 0.48260 0.59994 RFO step: Lambda=-6.83245019D-05 EMin= 3.82366049D-03 1 2 3 0.00208474 0.00000597 0.00000000 0.00000345 0.00000137 0.00000137 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 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 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 D82 D83 D84 3.71511 2.80484 2.68832 2.62784 2.49004 2.82933 2.97159 2.09076 2.09075 2.77200 2.72001 2.68947 2.70902 2.68078 2.79546 2.68320 2.69321 2.08805 2.08805 2.65789 2.06709 2.65398 2.06518 2.65626 2.06805 2.65792 2.06805 2.67040 2.06722 2.68383 2.06973 2.07062 1.90003 2.20784 2.17531 1.86853 1.77154 1.93211 1.93212 1.96753 1.96752 1.89154 2.01125 2.05001 2.22193 2.07689 2.10903 2.09726 2.09311 2.07969 2.11038 2.08193 2.06045 2.14080 2.08911 2.05328 2.14079 1.87344 1.90891 1.90891 1.94960 1.94961 1.87318 2.10681 2.09374 2.08264 2.10979 2.09473 2.07866 2.10013 2.05909 2.12396 2.11563 2.09720 2.07036 2.07694 2.10073 2.10551 2.08474 2.08333 2.11511 2.08464 2.09971 2.09884 2.10231 2.08732 2.09356 0.00014 -2.09245 2.09273 3.14129 1.04870 -1.04930 -0.00010 3.14150 -3.14126 0.00034 -3.14134 0.00029 -0.00026 3.14137 0.00000 3.14158 0.00009 -2.11809 2.11828 -0.00014 2.09229 -2.09257 2.06719 -2.12357 -0.02524 -2.06748 0.02495 2.12328 -0.00020 3.14141 3.14141 -0.00017 0.00003 -3.14157 3.14158 -0.00002 3.14157 -0.00002 0.00002 -3.14157 -0.00001 3.14159 3.14157 -0.00001 3.14159 0.00000 0.00001 -3.14158 0.00010 -3.14150 -3.14149 0.00010 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14157 -3.14158 0.00003 -0.00001 3.14159 3.14158 -0.00001 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14158 -3.14159 0.00000 -0.00035 -0.00027 -0.00208 0.00057 0.00164 0.00050 0.00050 -0.00004 -0.00004 -0.00016 -0.00029 -0.00080 -0.00057 -0.00058 0.00022 -0.00054 -0.00066 0.00002 0.00002 -0.00017 -0.00013 -0.00063 -0.00029 -0.00092 0.00007 -0.00056 -0.00022 -0.00129 -0.00026 -0.00085 -0.00021 -0.00016 0.00027 -0.00033 0.00006 -0.00113 -0.00006 -0.00006 -0.00006 0.00006 0.00006 0.00005 0.00081 0.00061 -0.00142 -0.00033 0.00022 0.00011 -0.00030 0.00012 0.00018 0.00000 -0.00013 0.00013 -0.00004 -0.00023 0.00027 0.00011 -0.00013 -0.00013 0.00001 0.00001 0.00012 0.00005 0.00016 -0.00021 -0.00034 0.00027 0.00006 -0.00009 -0.00015 0.00024 0.00002 0.00005 -0.00007 -0.00043 0.00014 0.00029 -0.00050 -0.00024 0.00074 0.00005 0.00002 -0.00007 0.00007 -0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00008 -0.00017 0.00001 0.00008 -0.00001 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00053 -0.00288 0.00001 0.00108 0.00167 0.00022 0.00004 0.00004 0.00075 0.00025 -0.00011 -0.00031 -0.00001 -0.00171 -0.00115 -0.00078 -0.00001 -0.00001 0.00017 0.00014 -0.00013 0.00055 0.00005 0.00001 0.00001 0.00058 -0.00026 -0.00001 0.00034 0.00008 0.00003 0.00109 -0.00050 -0.00059 -0.00002 -0.00020 0.00095 0.00096 -0.00071 -0.00071 -0.00019 -0.00013 0.00091 -0.00079 0.00011 0.00024 -0.00035 -0.00047 0.00092 -0.00045 0.00029 0.00099 -0.00127 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0.00198 0.00050 -0.00051 -0.00203 0.00254 -0.00005 0.00039 -0.00033 -0.00310 0.00078 0.00231 -0.00301 -0.00139 0.00440 0.00005 0.00029 -0.00034 0.00029 -0.00015 -0.00014 -0.00003 0.00033 -0.00036 0.00018 0.00053 -0.00016 0.00003 0.00003 -0.00017 -0.00017 -0.00010 -0.00013 0.00013 0.00011 -0.00002 -0.00002 0.00001 0.00071 -0.00068 0.00001 -0.00133 0.00133 -0.00130 -0.00264 0.00002 0.00131 -0.00004 0.00262 0.00010 0.00009 0.00010 0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.71396 2.80365 2.67916 2.62923 2.49396 2.83266 2.97443 2.09061 2.09060 2.77195 2.71980 2.68739 2.70778 2.67956 2.79554 2.68145 2.69141 2.08801 2.08801 2.65807 2.06692 2.65267 2.06447 2.65432 2.06829 2.65692 2.06777 2.66709 2.06637 2.68228 2.06924 2.07025 1.90157 2.20621 2.17540 1.86350 1.77029 1.93140 1.93142 1.96810 1.96809 1.89283 2.01553 2.05312 2.21453 2.07563 2.10990 2.09766 2.09126 2.08076 2.11117 2.08215 2.06052 2.14051 2.08881 2.05271 2.14167 1.87388 1.90769 1.90770 1.94938 1.94940 1.87549 2.10752 2.09515 2.08052 2.10731 2.09671 2.07916 2.09962 2.05706 2.12650 2.11557 2.09759 2.07003 2.07384 2.10152 2.10782 2.08173 2.08194 2.11952 2.08469 2.10000 2.09849 2.10260 2.08717 2.09342 0.00012 -2.09213 2.09237 3.14147 1.04923 -1.04946 -0.00007 3.14153 -3.14143 0.00017 -3.14145 0.00016 -0.00013 3.14148 -0.00002 3.14156 0.00010 -2.11738 2.11760 -0.00013 2.09095 -2.09124 2.06589 -2.12621 -0.02522 -2.06617 0.02491 2.12590 -0.00010 3.14149 3.14151 -0.00009 0.00000 3.14159 3.14158 -0.00002 3.14159 0.00000 0.00001 -3.14158 -0.00001 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00000 -3.14159 0.00006 -3.14153 -3.14152 0.00007 0.00001 -3.14157 -3.14159 0.00001 0.00001 -3.14157 -3.14158 0.00002 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 3.14159 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002078 0.000352 0.008394 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.099030e-05 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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 16 4 5 6 5 10 10 19 20 7 8 11 9 13 9 12 14 21 22 15 23 16 24 17 25 18 26 16 27 18 28 29 1.966 1.4843 1.4226 1.3906 1.3177 1.4972 1.5725 1.1064 1.1064 1.4669 1.4394 1.4232 1.4336 1.4186 1.4793 1.4199 1.4252 1.1049 1.1049 1.4065 1.0939 1.4044 1.0928 1.4056 1.0944 1.4065 1.0944 1.4131 1.0939 1.4202 1.0953 1.0957 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0021|-DE/DX = 0.0006|-DE/DX = 0.0016|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 4 5 5 2 2 2 10 10 19 2 2 3 2 2 8 5 5 9 6 6 9 7 7 8 3 3 3 4 4 21 6 6 15 8 8 16 7 7 17 9 9 18 11 11 16 1 1 12 13 13 18 14 14 17 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 10 10 19 20 19 20 20 3 7 7 8 11 11 9 13 13 9 12 12 8 14 14 4 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 16 27 27 12 15 15 18 28 28 17 29 29 108.8635 126.5001 124.6364 107.0588 101.5018 110.7019 110.7026 112.7312 112.7305 108.3772 115.2359 117.457 127.3071 118.9971 120.8384 120.1644 119.9265 119.1576 120.9159 119.286 118.0551 122.6589 119.697 117.6445 122.6585 107.34 109.3728 109.3723 111.7037 111.7045 107.3252 120.7112 119.9622 119.3265 120.8823 120.0193 119.0983 120.3288 117.9772 121.694 121.2164 120.1607 118.6229 118.9998 120.3632 120.637 119.447 119.3659 121.1871 119.4412 120.3044 120.2544 120.4533 119.5948 119.9519 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 5 6 6 6 4 4 6 6 4 4 5 5 10 10 5 5 5 2 2 2 19 19 19 20 20 20 2 2 3 3 2 2 11 11 2 2 8 8 5 5 13 13 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 23 23 8 8 24 24 7 7 25 25 9 9 26 26 11 11 27 27 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 10 19 20 10 19 20 3 7 3 7 8 11 8 11 2 7 4 21 22 3 21 22 3 21 22 3 21 22 9 13 9 13 9 12 9 12 15 23 15 23 8 14 8 14 17 25 17 25 7 14 7 14 16 24 16 24 18 26 18 26 16 27 16 27 1 15 1 15 18 28 18 28 17 29 17 29 1 12 1 12 14 29 14 0.0083 -119.8888 119.9048 179.9829 60.0858 -60.1206 -0.0059 179.9949 -179.9812 0.0197 -179.9857 0.0166 -0.0148 179.9874 0.0002 179.9993 0.0052 -121.3574 121.3685 -0.0082 119.8792 -119.8954 118.4411 -121.6715 -1.4461 -118.4578 1.4295 121.655 -0.0114 179.9893 179.9896 -0.0097 0.0017 180.0013 179.9994 -0.001 179.9986 -0.0012 0.0009 -179.9989 -0.0004 179.9999 179.9989 -0.0008 -180.0002 -0.0002 0.0005 -179.9994 0.0055 -179.9949 -179.9941 0.0056 0.0006 -179.9991 -179.9998 0.0005 0.0006 -179.9988 -179.9991 0.0015 -0.0004 179.9997 179.9995 -0.0004 179.9998 -0.0001 -0.0005 179.9996 0.0 179.9996 -180.0 -0.0004 -0.0001 -179.9998 179.9993 -0.0003 180.0001 0.0 0.0 179.9999 -0.0002 179.9994 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.07789999999983 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082704 0.000000 8.224570 2.301503 0.000000 7.103715 1.495731 2.447494 0.000000 6.984464 1.447970 1.307999 2.389863 0.000000 4.691803 1.391072 3.614654 2.587325 2.508627 0.000000 6.644898 2.485953 2.506944 3.757493 1.462573 2.904038 0.000000 4.183740 2.419848 4.175082 3.851603 2.880216 1.428580 2.501425 0.000000 5.361644 2.828630 3.740409 4.309740 2.488955 2.513018 1.416225 1.467939 0.000000 8.418985 2.373658 1.490172 1.557148 2.286213 3.742913 3.727436 4.730807 4.722257 0.000000 4.164368 2.446352 4.742652 3.031268 3.800183 1.417213 4.321250 2.471937 3.813872 4.492354 0.000000 2.859538 3.692181 5.577999 5.014845 4.286036 2.430106 3.792144 1.406105 2.509271 6.054868 2.810659 0.000000 7.814260 3.777123 2.998769 4.868833 2.480921 4.310867 1.406879 3.794720 2.453190 4.450062 5.728070 4.961937 0.000000 5.541704 4.238425 4.925015 5.717213 3.766815 3.807476 2.424295 2.511831 1.409816 6.045413 4.983338 2.943254 2.799347 0.000000 2.865402 3.705319 5.999702 4.418129 4.936431 2.427874 5.156062 2.836573 4.304419 5.863340 1.387272 2.436275 6.535094 5.192667 0.000000 1.907191 4.175518 6.335560 5.231576 5.117670 2.784619 4.929886 2.428497 3.781310 6.515742 2.409947 1.390427 6.201231 4.333536 1.402820 0.000000 7.920227 4.910612 4.388576 6.136998 3.758445 5.158219 2.424727 4.295011 2.827139 5.828840 6.545981 5.180427 1.391746 2.426399 7.131184 6.534284 0.000000 6.889623 5.089931 5.182236 6.487801 4.254734 4.949848 2.792186 3.787741 2.436849 6.503790 6.227626 4.335371 2.416229 1.392210 6.549572 5.725543 1.402187 0.000000 7.131059 2.152142 3.208036 1.107539 3.143080 2.933600 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-91.4716 -117.9859 9.7503 -0.0006 0.0007 -12.3992 19.4568 -7.0576 9.7503 -0.0006 0.0007 -156.0905 50.4662 -0.0176 -54.8659 4.1013 0.0022 -47.9854 21.7152 -0.0032 -0.0010 -4869.7519 -2289.3422 -147.3916 421.7710 0.1097 240.2439 -0.0380 0.1365 -0.0520 -1159.7732 -871.8056 -473.4910 -0.0051 0.0378 58.3949 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 0 288.07789999999983 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174969 0.000000 8.334305 2.314829 0.000000 7.163888 1.484259 2.473422 0.000000 7.075050 1.422598 1.317671 2.364777 0.000000 4.784407 1.390592 3.627175 2.567530 2.491240 0.000000 6.749938 2.469794 2.496190 3.738161 1.466880 2.893607 0.000000 4.265721 2.438466 4.207854 3.852374 2.898256 1.439368 2.518843 0.000000 5.460757 2.838068 3.759095 4.310323 2.510971 2.518575 1.433550 1.479295 0.000000 8.501665 2.367819 1.497219 1.572499 2.266142 3.736236 3.708253 4.745916 4.729972 0.000000 4.245235 2.447103 4.756281 3.003168 3.781700 1.423207 4.316747 2.481126 3.825914 4.482173 0.000000 2.924401 3.719281 5.623568 5.017852 4.317091 2.451588 3.833158 1.419886 2.543881 6.077784 2.822398 0.000000 7.942099 3.764900 2.962816 4.850528 2.488351 4.311920 1.418606 3.826594 2.481369 4.418605 5.734913 5.023638 0.000000 5.677421 4.262742 4.938755 5.731485 3.796033 3.839969 2.445838 2.548497 1.425184 6.057448 5.028018 3.014594 2.824028 0.000000 2.930283 3.731336 6.040039 4.409596 4.950046 2.459342 5.186199 2.864994 4.343917 5.875396 1.406495 2.454527 6.581322 5.269834 0.000000 1.965952 4.209029 6.386581 5.234055 5.148067 2.818457 4.975052 2.456736 3.826738 6.539981 2.429458 1.404423 6.266912 4.418600 1.413116 0.000000 8.075089 4.919672 4.367524 6.137468 3.782120 5.182921 2.449911 4.343909 2.864971 5.813688 6.580625 5.265622 1.405631 2.453607 7.207118 6.628202 0.000000 7.043994 5.112587 5.183151 6.501449 4.286837 4.985233 2.820081 3.835477 2.467230 6.507983 6.276016 4.420766 2.440353 1.406513 6.635908 5.824420 1.420224 0.000000 7.176350 2.141993 3.233746 1.106382 3.118591 2.910403 4.412223 4.246027 4.859382 2.245299 3.018818 5.274502 5.548124 6.265510 4.362345 5.316906 6.800872 7.100611 0.000000 7.176708 2.141998 3.233853 1.106379 3.118703 2.910620 4.412365 4.246288 4.859586 2.245287 3.019054 5.274822 5.548223 6.265709 4.362639 5.317239 6.800993 7.100776 1.794433 0.000000 9.153124 3.137220 2.135441 2.231313 3.017250 4.452718 4.390798 5.471941 5.441576 1.104946 5.109021 6.783071 4.983960 6.738058 6.494965 7.208070 6.370788 7.130575 2.999474 2.408760 0.000000 9.152980 3.137343 2.135435 2.231323 3.017317 4.452709 4.390868 5.471915 5.441602 1.104946 5.108964 6.782992 4.984068 6.738097 6.494862 7.207960 6.370888 7.130645 2.408791 2.999386 1.780160 0.000000 5.093872 2.693641 4.843913 2.658118 4.115942 2.185647 4.947962 3.472238 4.702253 4.229000 1.093859 3.916249 6.339385 5.988853 2.163754 3.420134 7.326355 7.169473 2.483566 2.483694 4.766019 4.765981 0.000000 2.999495 4.613871 6.297603 5.988538 4.980705 3.449839 4.202578 2.182433 2.781048 6.926778 3.914972 1.092846 5.180856 2.692427 3.434880 2.158591 5.125151 4.045087 6.281991 6.282324 7.632549 7.632464 5.008771 0.000000 8.888294 4.077752 2.610528 4.881635 2.665301 4.906983 2.160246 4.678494 3.456145 4.104247 6.303548 5.964369 1.094363 3.917903 7.295668 7.135064 2.188559 3.446070 5.600363 5.600413 4.563612 4.563752 6.759366 6.211382 0.000000 4.981411 4.922528 5.906506 6.406488 4.693798 4.215634 3.446976 2.789391 2.189985 6.919566 5.189112 2.698162 3.918090 1.094367 5.133004 4.049397 3.435034 2.156535 6.867307 6.867525 7.610474 7.610497 6.232327 2.013093 5.012131 0.000000 3.034523 4.618704 6.930604 5.058138 5.917499 3.451697 6.252382 3.958905 5.437839 6.595107 2.174941 3.445203 7.655736 6.341139 1.093926 2.183824 8.300831 7.716740 4.878207 4.878484 7.159784 7.159662 2.495229 4.334255 8.339979 6.143187 0.000000 9.112664 5.894327 5.034541 7.024896 4.661488 6.249787 3.444238 5.439156 3.960213 6.523786 7.656187 6.338492 2.174637 3.445023 8.302143 7.710700 1.095253 2.187252 7.700086 7.700184 7.013082 7.013200 8.372996 6.137143 2.533290 4.334572 9.395789 0.000000 7.444311 6.180841 6.259682 7.585739 5.382563 5.960003 3.915799 4.714568 3.454279 7.600237 7.190711 5.067599 3.433672 2.168209 7.411884 6.459806 2.184392 1.095726 8.168283 8.168449 8.210365 8.210436 8.131115 4.484443 4.357559 2.471912 8.469270 2.519127 0.000000 0.5656756 0.1897645 0.1423539 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= 198 198 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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= 8385 NPrTT= 42882 LenC2= 7814 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.33D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 198 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -699.935607544828 -699.943394875714 -0.007787330886 -700.072883971952 -0.129489096238 -699.759744306586 0.313139665366 -700.142091012681 -0.382346706095 -700.163307652550 -0.021216639869 -700.164937681561 -0.001630029011 -700.164995014456 -0.000057332895 -700.165005599236 -0.000010584780 -700.165006391677 -0.000000792441 -700.165006438404 -0.000000046727 -700.165006444061 -0.000000005657 -700.165006444681 -0.000000000620 -700.165006444787 -0.000000000106 -700.165006444808 -0.000000000020 -700.165006445 15 6.882541919346e+02 -3.977144107460e+03 1.410714082302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.22569703e-01 6.14089901e-01 1.10390873e-04 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 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018420377 -0.011365416 -0.000002730 -0.010635121 -0.001924009 -0.000034545 -0.018529780 -0.002794512 -0.000007755 0.008922697 -0.004371432 0.000015367 0.022902956 0.014753716 0.000011907 -0.008540410 0.007479492 0.000013481 -0.004849847 0.010467709 0.000001964 -0.001016925 0.000685478 0.000000931 0.007105240 0.003033362 0.000002667 -0.004995597 -0.001507856 0.000005352 -0.009979290 0.003996639 0.000001217 -0.002139853 -0.008943364 -0.000001507 -0.009655166 0.006308956 -0.000001466 0.005997821 -0.004570631 0.000000489 0.012811395 0.002363421 -0.000003406 -0.002675857 0.003338324 0.000002597 -0.009789548 -0.002922940 -0.000000518 0.002098684 -0.012064327 -0.000000545 0.000698813 -0.000888333 0.000940341 0.000697737 -0.000879382 -0.000943289 0.000998820 -0.000788381 -0.002181118 0.000997485 -0.000787755 0.002181067 -0.000272749 0.004486683 0.000002230 0.003108237 0.002763648 -0.000002071 0.001302011 0.001964354 -0.000000189 -0.000498881 -0.002516907 -0.000000173 0.001185877 0.000062015 -0.000000901 -0.003825018 -0.001955079 0.000000821 0.000155890 -0.003423473 -0.000000220 0.022902956 0.005929146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.169977932638 -700.170069580106 -0.000091647467 -700.169971297040 0.000098283065 -700.170121480039 -0.000150182999 -700.170125877652 -0.000004397612 -700.170126150213 -0.000000272561 -700.170126206365 -0.000000056152 -700.170126208611 -0.000000002246 -700.170126209039 -0.000000000429 -700.170126209033 0.000000000006 -700.170126209054 -0.000000000021 -700.170126209 11 6.877953834669e+02 -3.962699854226e+03 1.403721941143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.053555 -13.981732 -9.976432 -9.969739 -9.962072 -9.954138 -9.937845 -9.936894 -9.933751 -9.931627 -9.928026 -9.925738 -9.923282 -9.919773 -9.918448 -9.916519 -9.913924 -0.930096 -0.833062 -0.801960 -0.790538 -0.747447 -0.728376 -0.715024 -0.680824 -0.674030 -0.668020 -0.601433 -0.586789 -0.578601 -0.551817 -0.540388 -0.514539 -0.494517 -0.456970 -0.452362 -0.452287 -0.428274 -0.418711 -0.409736 -0.398101 -0.390829 -0.389953 -0.382851 -0.376647 -0.358088 -0.356130 -0.345031 -0.340521 -0.335152 -0.323196 -0.313387 -0.308928 -0.288467 -0.268143 -0.255739 -0.245890 -0.225728 -0.221443 -0.218641 -0.174931 -0.083035 -0.069956 -0.047788 -0.045347 -0.017282 0.021166 0.038875 0.050542 0.054816 0.059494 0.074920 0.078505 0.081576 0.094278 0.106702 0.122292 0.127747 0.130362 0.134320 0.145384 0.148096 0.155791 0.165567 0.169031 0.185263 0.194214 0.197020 0.203923 0.213361 0.223289 0.233195 0.238725 0.244067 0.249935 0.255525 0.262475 0.265895 0.266833 0.271880 0.283865 0.293023 0.304483 0.304783 0.310887 0.317825 0.328555 0.336478 0.338354 0.339802 0.348437 0.353167 0.354886 0.367305 0.367910 0.372452 0.379812 0.386550 0.391059 0.395218 0.407363 0.410162 0.414597 0.419604 0.433494 0.435968 0.451528 0.457792 0.467479 0.475163 0.475954 0.480601 0.483714 0.495363 0.526415 0.539918 0.543296 0.546803 0.570019 0.571868 0.591430 0.607359 0.615695 0.633240 0.655857 0.660976 0.667378 0.678781 0.703484 0.721375 0.738193 0.750447 0.788165 0.824206 0.850813 0.875695 0.902572 0.924669 0.937887 0.952263 0.960316 0.969222 0.978171 0.992122 1.014666 1.020674 1.026433 1.037314 1.058890 1.118108 1.140490 1.149324 1.155038 1.161670 1.201717 1.214263 1.238899 1.254411 1.267110 1.352569 1.387500 1.433663 1.451768 1.498391 1.589820 7.696347 22.248502 22.437763 22.500984 22.521392 22.559507 22.576714 22.603258 22.614776 22.632416 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0.76400 0.12972 0.08291 0.24421 1.17439 0.81404 0.75397 0.55498 0.94578 0.90373 0.76264 0.09608 -0.01895 0.22143 1.17447 0.81398 0.73818 0.70863 0.80303 0.89042 0.84277 -0.01048 0.05280 0.27626 1.17441 0.81413 0.75426 0.54177 0.93403 0.92236 0.74993 0.10475 -0.00205 0.24469 1.17442 0.81409 0.75546 0.53728 0.91427 0.94331 0.74353 -0.02574 0.14862 0.24069 0.51384 0.24544 0.51384 0.24544 0.51352 0.24958 0.51352 0.24958 0.51591 0.23077 0.51508 0.24744 0.51028 0.21041 0.51849 0.25814 0.51226 0.23889 0.51515 0.25018 0.51552 0.25350 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 Br N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.004682 -0.300654 -0.083131 -0.392391 -0.013111 0.206639 0.235641 0.248172 0.312762 -0.503845 -0.351049 -0.283421 -0.381211 -0.370589 -0.208101 -0.290059 -0.238271 -0.245948 0.240722 0.240725 0.236904 0.236904 0.253320 0.237484 0.279308 0.223372 0.248849 0.234674 0.230986 0.00000 -1.31181555e-01 6.26852392e-01 1.49082142e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3334 1.5933 0.0004 1.6278 -124.1949 -91.4651 -118.5394 10.0325 -0.0006 0.0009 -12.7951 19.9347 -7.1396 10.0325 -0.0006 0.0009 -164.2587 48.3333 -0.0187 -55.7194 4.2463 -0.0003 -49.6914 22.0495 -0.0020 -0.0001 -5032.0021 -2289.8460 -148.6407 423.9241 0.0798 242.9972 -0.0256 0.0968 -0.0332 -1181.5915 -901.4409 -476.0602 -0.0031 0.0250 57.2650 0 -700.1701262 7.492E-9 7.929E-4 -9.5128161,14.8209615,-5.3081454,7.4589056,-0.000441,0.0006927 C01 [X(C15H11Br1N2)] -0.1311816 0.6268524 0.0001491 @ -0.000336290 0.000125140 -0.000000024 -0.002797386 -0.000645517 -0.000011097 -0.002767786 -0.000271917 0.000001318 0.000727642 0.000114197 0.000003504 0.004880186 0.000667758 0.000003574 0.001577758 0.000113430 0.000005218 -0.001043417 -0.000579788 -0.000000897 0.000494618 0.000302003 -0.000000422 -0.000399643 -0.000310818 0.000000881 0.000200136 0.000649697 -0.000001791 -0.000900972 -0.000605255 -0.000000498 0.000227270 -0.000366211 0.000000349 0.000277929 -0.000846089 -0.000000622 -0.000394869 0.000345701 -0.000000081 0.000884356 -0.000886203 -0.000000037 -0.001117086 0.001423915 0.000000106 0.000693670 0.000375175 0.000000026 -0.000180906 0.000556611 0.000000219 -0.000001029 -0.000168749 -0.000030974 -0.000000217 -0.000168415 0.000030259 -0.000036143 -0.000203029 0.000135212 -0.000035349 -0.000202253 -0.000134056 0.000174304 -0.000132137 0.000000021 0.000101166 0.000296088 -0.000000092 0.000051585 0.000186412 0.000000060 -0.000209825 0.000076578 -0.000000081 -0.000265997 -0.000055324 0.000000037 0.000211658 0.000054097 -0.000000056 -0.000015363 0.000154902 -0.000000055 288.07789999999983 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000286440 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.07789999999983 0 1 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32434.inp" -scrdir="/scratch/" chk=000286440-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 000286440 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.004922 0.000801 0.008326 0.002637 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.741762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.0124267878 203 471 203 61 61 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 29 29 29 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 0 288.07789999999983 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174969 0.000000 8.334304 2.314828 0.000000 7.163887 1.484259 2.473423 0.000000 7.075049 1.422598 1.317672 2.364778 0.000000 4.784406 1.390593 3.627175 2.567530 2.491240 0.000000 6.749937 2.469794 2.496190 3.738161 1.466880 2.893606 0.000000 4.265720 2.438466 4.207854 3.852374 2.898255 1.439367 2.518843 0.000000 5.460756 2.838069 3.759096 4.310323 2.510971 2.518575 1.433550 1.479295 0.000000 8.501664 2.367819 1.497219 1.572499 2.266142 3.736236 3.708253 4.745915 4.729973 0.000000 4.245234 2.447103 4.756281 3.003168 3.781700 1.423207 4.316746 2.481126 3.825914 4.482173 0.000000 2.924400 3.719282 5.623568 5.017852 4.317091 2.451588 3.833158 1.419887 2.543880 6.077784 2.822398 0.000000 7.942098 3.764899 2.962816 4.850528 2.488351 4.311920 1.418606 3.826594 2.481369 4.418605 5.734913 5.023638 0.000000 5.677421 4.262742 4.938755 5.731485 3.796033 3.839969 2.445837 2.548497 1.425184 6.057447 5.028018 3.014594 2.824027 0.000000 2.930282 3.731337 6.040039 4.409595 4.950046 2.459341 5.186199 2.864994 4.343917 5.875395 1.406495 2.454528 6.581321 5.269834 0.000000 1.965951 4.209030 6.386581 5.234055 5.148067 2.818457 4.975052 2.456737 3.826738 6.539981 2.429458 1.404424 6.266912 4.418600 1.413116 0.000000 8.075089 4.919672 4.367524 6.137468 3.782120 5.182921 2.449911 4.343909 2.864972 5.813688 6.580625 5.265622 1.405631 2.453607 7.207118 6.628203 0.000000 7.043993 5.112587 5.183151 6.501449 4.286836 4.985232 2.820081 3.835477 2.467229 6.507982 6.276016 4.420766 2.440353 1.406512 6.635907 5.824420 1.420224 0.000000 7.176349 2.141993 3.233747 1.106382 3.118592 2.910403 4.412223 4.246026 4.859382 2.245299 3.018818 5.274502 5.548124 6.265510 4.362344 5.316906 6.800873 7.100611 0.000000 7.176707 2.141998 3.233852 1.106379 3.118703 2.910620 4.412364 4.246287 4.859586 2.245287 3.019054 5.274822 5.548223 6.265709 4.362639 5.317239 6.800993 7.100775 1.794433 0.000000 9.153123 3.137219 2.135440 2.231313 3.017250 4.452718 4.390798 5.471940 5.441576 1.104946 5.109021 6.783071 4.983960 6.738058 6.494965 7.208070 6.370788 7.130575 2.999474 2.408760 0.000000 9.152979 3.137343 2.135434 2.231322 3.017317 4.452709 4.390868 5.471914 5.441602 1.104946 5.108964 6.782992 4.984068 6.738096 6.494861 7.207960 6.370888 7.130644 2.408791 2.999385 1.780160 0.000000 5.093871 2.693642 4.843913 2.658118 4.115942 2.185647 4.947962 3.472237 4.702253 4.229001 1.093858 3.916249 6.339385 5.988853 2.163754 3.420134 7.326355 7.169473 2.483567 2.483694 4.766019 4.765981 0.000000 2.999495 4.613872 6.297603 5.988538 4.980704 3.449839 4.202577 2.182433 2.781048 6.926778 3.914972 1.092846 5.180855 2.692427 3.434880 2.158591 5.125151 4.045086 6.281991 6.282323 7.632549 7.632464 5.008771 0.000000 8.888294 4.077752 2.610528 4.881635 2.665301 4.906983 2.160247 4.678494 3.456146 4.104247 6.303548 5.964369 1.094364 3.917903 7.295668 7.135065 2.188560 3.446070 5.600363 5.600413 4.563612 4.563752 6.759366 6.211382 0.000000 4.981411 4.922528 5.906507 6.406488 4.693798 4.215634 3.446976 2.789391 2.189985 6.919566 5.189112 2.698162 3.918090 1.094368 5.133004 4.049397 3.435034 2.156535 6.867307 6.867525 7.610474 7.610497 6.232327 2.013093 5.012132 0.000000 3.034522 4.618704 6.930604 5.058138 5.917500 3.451697 6.252382 3.958905 5.437839 6.595107 2.174942 3.445203 7.655735 6.341140 1.093927 2.183824 8.300831 7.716740 4.878207 4.878484 7.159784 7.159662 2.495229 4.334255 8.339979 6.143187 0.000000 9.112663 5.894326 5.034541 7.024896 4.661487 6.249786 3.444238 5.439156 3.960213 6.523785 7.656186 6.338492 2.174636 3.445022 8.302142 7.710700 1.095253 2.187252 7.700086 7.700183 7.013081 7.013199 8.372995 6.137142 2.533290 4.334572 9.395789 0.000000 7.444311 6.180842 6.259682 7.585740 5.382562 5.960003 3.915799 4.714568 3.454279 7.600237 7.190711 5.067599 3.433672 2.168209 7.411884 6.459807 2.184391 1.095726 8.168283 8.168449 8.210365 8.210436 8.131116 4.484443 4.357559 2.471912 8.469270 2.519127 0.000000 C15H11BrN2 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 0 288.07789999999983 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29BrNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5656756 0.1897645 0.1423539 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= 8385 NPrTT= 42882 LenC2= 7814 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.33D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -699.954120341040 -699.954896680031 -0.000776338991 -700.082618548542 -0.127721868511 -700.109921092660 -0.027302544118 -700.166289649817 -0.056368557156 -700.169573240038 -0.003283590221 -700.170015802535 -0.000442562497 -700.170112271374 -0.000096468839 -700.170115866121 -0.000003594747 -700.170116281650 -0.000000415529 -700.170116330611 -0.000000048962 -700.170116338063 -0.000000007451 -700.170116338385 -0.000000000322 -700.170116338445 -0.000000000060 -700.170116338479 -0.000000000034 -700.170116338 15 6.877951833302e+02 -3.962699307600e+03 1.403721581143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 939524096 MDV= 724999523 LenX= 724999523 LenY= 724957873 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523599 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633164. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 9.62D-15 1.11D-09 XBig12= 9.37D+02 1.42D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.62D-15 1.11D-09 XBig12= 3.12D+02 3.52D+00. 87 vectors produced by pass 2 Test12= 9.62D-15 1.11D-09 XBig12= 2.09D+00 3.29D-01. 87 vectors produced by pass 3 Test12= 9.62D-15 1.11D-09 XBig12= 2.16D-03 5.45D-03. 72 vectors produced by pass 4 Test12= 9.62D-15 1.11D-09 XBig12= 6.74D-07 8.05D-05. 18 vectors produced by pass 5 Test12= 9.62D-15 1.11D-09 XBig12= 4.52D-11 8.10D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.11D-09 XBig12= 6.86D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.231 1.533 234.256 0.004 0.002 76.960 627.496 -9.418 467.446 0.012 -0.009 120.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2150.900S 2018-03-27T16:40:41.000+02:00 -14.05355 -13.98173 -9.97643 -9.96975 -9.96208 -9.95414 -9.93785 -9.93691 -9.93375 -9.93164 -9.92804 -9.92574 -9.92329 -9.91978 -9.91846 -9.91653 -9.91393 -0.93010 -0.83306 -0.80196 -0.79054 -0.74745 -0.72838 -0.71503 -0.68083 -0.67403 -0.66802 -0.60144 -0.58679 -0.57861 -0.55182 -0.54039 -0.51454 -0.49452 -0.45697 -0.45236 -0.45229 -0.42828 -0.41871 -0.40974 -0.39810 -0.39083 -0.38996 -0.38286 -0.37665 -0.35809 -0.35614 -0.34503 -0.34053 -0.33515 -0.32320 -0.31339 -0.30893 -0.28847 -0.26815 -0.25572 -0.24589 -0.22573 -0.22144 -0.21864 -0.17493 -0.08303 -0.06997 -0.04780 -0.04536 -0.01728 0.02116 0.03886 0.05055 0.05480 0.05948 0.07493 0.07851 0.08156 0.09428 0.10667 0.12228 0.12774 0.13036 0.13432 0.14536 0.14810 0.15578 0.16555 0.16902 0.18526 0.19419 0.19699 0.20389 0.21334 0.22324 0.23321 0.23870 0.24406 0.24992 0.25549 0.26245 0.26591 0.26674 0.27184 0.28373 0.29299 0.30447 0.30473 0.31087 0.31776 0.32856 0.33650 0.33834 0.33981 0.34844 0.35314 0.35487 0.36722 0.36789 0.37243 0.37980 0.38652 0.39108 0.39520 0.40734 0.41015 0.41462 0.41955 0.43347 0.43594 0.45151 0.45784 0.46747 0.47516 0.47594 0.48065 0.48373 0.49536 0.52641 0.53992 0.54331 0.54681 0.56998 0.57187 0.59145 0.60739 0.61573 0.63324 0.65590 0.66100 0.66739 0.67880 0.70358 0.72142 0.73822 0.75045 0.78819 0.82426 0.85080 0.87568 0.90259 0.92467 0.93787 0.95224 0.96031 0.96918 0.97805 0.99193 1.01459 1.02065 1.02640 1.03732 1.05891 1.11806 1.14040 1.14931 1.15504 1.16165 1.20174 1.21422 1.23885 1.25430 1.26713 1.35260 1.38748 1.43364 1.45179 1.49839 1.58984 7.69640 22.24850 22.43775 22.50097 22.52139 22.55950 22.57671 22.60325 22.61477 22.63241 22.67184 22.68450 22.71230 22.74002 22.76754 22.79190 31.51784 31.58862 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 Br N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.004678 -0.300561 -0.083279 -0.392511 -0.013160 0.206851 0.235507 0.248273 0.312618 -0.503598 -0.351196 -0.283553 -0.381203 -0.370400 -0.208143 -0.289954 -0.238294 -0.245924 0.240730 0.240733 0.236839 0.236839 0.253301 0.237539 0.279348 0.223355 0.248857 0.234679 0.230984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N C C C C C C C C C C C C C C C -0.004678 -0.300561 -0.083279 0.088952 -0.013160 0.206851 0.235507 0.248273 0.312618 -0.029920 -0.097895 -0.046014 -0.101855 -0.147045 0.040714 -0.289954 -0.003614 -0.014940 0.00000 2.77430987e-01 -5.77170479e-01 1.49475908e-04 3.05230637e+02 1.53315991e+00 2.34255526e+02 3.69084500e-03 1.51476536e-03 7.69596925e+01 0.0000 0.0004 0.0005 3.7269 5.0775 12.5756 47.0619 89.8125 105.5648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0559 89.7740 105.5617 112.1753 120.6572 156.3533 192.5951 205.5530 254.2874 282.3522 310.9806 336.4860 409.9272 420.4941 433.0361 450.9488 497.3148 512.3976 580.3098 583.3570 621.1125 657.0035 670.2654 672.9586 721.9939 758.8967 775.0352 781.8854 793.5294 807.2946 827.4748 885.1515 892.1844 915.1575 941.4280 946.5198 965.7336 974.3826 997.0460 1003.0948 1018.8641 1043.9100 1073.3718 1082.1291 1101.5723 1123.4830 1161.1378 1173.6559 1179.0834 1215.1773 1235.6382 1278.5484 1280.1555 1294.3204 1310.0827 1345.0788 1353.6859 1376.1991 1387.0896 1416.2119 1449.0525 1467.5335 1481.0435 1484.2327 1497.2338 1552.0266 1569.0102 1603.1938 1613.1555 1618.8423 2979.2830 3006.5387 3027.2759 3058.2766 3131.1290 3146.2637 3151.6925 3158.8969 3169.1411 3171.5221 3173.1510 5.9968 3.3371 3.8348 8.9401 2.3504 5.3803 3.9674 8.6235 5.8275 4.1312 5.8419 6.2076 6.3089 6.3159 3.3501 3.2031 7.9965 3.3828 3.9912 4.9844 7.0232 4.1122 6.7138 6.9689 3.1816 6.7794 2.8486 1.4710 7.1172 1.5418 1.2549 1.7110 1.3942 6.7488 1.3434 5.4253 4.1564 1.3820 7.0507 1.3428 5.5217 2.1276 1.6366 2.1693 2.4218 2.5341 1.4773 1.1340 1.0832 1.0778 1.7350 1.9660 1.4023 1.6134 1.4818 2.3560 2.8646 5.6965 8.3820 4.1881 3.0968 1.1897 2.4736 1.6207 1.6655 6.8455 6.8710 7.0686 8.3111 6.9598 1.0573 1.0602 1.1080 1.1063 1.0857 1.0899 1.0877 1.0952 1.0934 1.0981 1.0956 0.0078 0.0158 0.0252 0.0663 0.0202 0.0775 0.0867 0.2147 0.2220 0.1940 0.3329 0.4141 0.6246 0.6580 0.3701 0.3838 1.1652 0.5233 0.7919 0.9994 1.5964 1.0458 1.7771 1.8595 0.9772 2.3004 1.0081 0.5298 2.6405 0.5920 0.5062 0.7898 0.6539 3.3302 0.7015 2.8637 2.2839 0.7730 4.1296 0.7960 3.3772 1.3660 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