Gaussian 09 GINC-KIMIK2019 CBGUSER 000275793 EM64L-G09RevD.01 20-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 284.0858999999998 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,9,8,3,7,5,2,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31BrC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3;s2;s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2614.inp" -scrdir="/scratch/" chk=000275793.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 000275793 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 3 6 8 7 19 20 5 6 10 9 11 12 13 9 21 22 14 23 15 24 16 25 17 26 15 27 28 18 29 18 30 31 1.9167 1.5043 1.3785 1.4325 1.5081 1.1139 1.1129 1.422 1.4328 1.4312 1.4312 1.4304 1.4034 1.4026 1.3689 1.0898 1.0903 1.3732 1.0914 1.3721 1.0892 1.3969 1.0882 1.3976 1.0882 1.424 1.0896 1.0889 1.3988 1.0886 1.3982 1.0886 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 7 7 19 5 5 6 4 4 9 1 1 2 3 3 12 2 2 9 5 5 8 4 4 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 7 19 20 19 20 20 6 10 10 9 11 11 2 4 4 12 13 13 9 21 21 8 22 22 14 23 23 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 123.0519 118.1338 118.8141 112.0821 109.8169 110.7766 110.9936 108.7178 104.1681 117.952 118.4464 123.6016 119.5466 119.6443 120.8091 119.1072 118.7507 122.142 120.0914 120.2064 119.6919 120.8694 118.4501 120.6804 120.6755 118.571 120.7535 120.7123 119.5841 119.7036 120.4939 118.617 120.8891 120.0373 119.9638 119.996 119.9923 120.1674 119.8371 120.6662 120.6152 118.7186 120.0368 121.047 118.9162 120.2303 119.826 119.9436 120.271 119.783 119.9457 119.7767 120.1023 120.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 3 3 8 8 3 3 6 6 2 2 19 19 20 20 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 21 21 4 4 23 23 5 5 24 24 7 7 25 25 7 7 26 26 10 10 27 27 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 19 20 7 19 20 1 4 1 4 9 21 9 21 12 13 12 13 12 13 9 11 9 11 1 2 1 2 14 23 14 23 8 22 8 22 15 24 15 24 16 25 16 25 17 26 17 26 5 22 5 22 15 27 15 27 14 28 14 28 18 29 18 29 18 30 18 30 11 28 11 28 17 31 17 31 16 31 16 31 74.1178 -49.7414 -164.26 -106.0515 130.0893 15.5707 -0.3292 179.794 179.8412 -0.0356 -179.6999 0.3922 0.1381 -179.7697 57.0206 -124.149 -179.7809 -0.9504 -65.775 113.0554 0.175 -179.8777 -179.8386 0.1087 -179.9963 -0.1191 0.0181 179.8952 -0.0862 179.8304 179.8994 -0.184 -0.0788 179.8632 179.9745 -0.0835 -0.0567 179.9656 179.89 -0.0878 178.7298 -1.8878 -0.1066 179.2757 -178.6484 2.0045 0.1867 -179.1604 -0.0808 179.9785 179.825 -0.1157 0.0098 179.9733 -179.9066 0.0568 -0.021 -179.9872 179.9562 -0.01 -0.0978 179.7714 -179.48 0.3893 -0.0629 -179.8564 179.2864 -0.5071 0.045 -179.9881 -179.9191 0.0478 0.2219 179.995 -179.6472 0.1259 -0.1414 -179.9145 179.6517 -0.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45252 LenC2= 8071 LenP2D= 26878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.42D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00561 0.01481 0.01512 0.01679 0.01704 0.01722 0.01902 0.01935 0.01949 0.02018 0.02059 0.02074 0.02082 0.02089 0.02104 0.02106 0.02109 0.02112 0.02116 0.02120 0.02130 0.02168 0.02225 0.02273 0.02693 0.05130 0.06351 0.10160 0.13328 0.15232 0.15959 0.15997 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16011 0.16088 0.16934 0.21250 0.21924 0.21997 0.22006 0.22411 0.22549 0.23148 0.23611 0.24553 0.24584 0.24820 0.25706 0.30891 0.31356 0.32197 0.32349 0.33572 0.34731 0.34784 0.34812 0.34863 0.34903 0.34952 0.34973 0.34993 0.35013 0.35033 0.35118 0.36802 0.38935 0.39664 0.39883 0.40643 0.41456 0.41648 0.41758 0.43172 0.45212 0.45847 0.45934 0.47848 0.48513 0.49841 0.51901 0.52149 RFO step: Lambda=-1.08228885D-08. 1 2 0.00069369 0.00000018 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.73159 2.87618 2.65003 2.71758 2.89966 2.08925 2.09408 2.74780 2.72050 2.71067 2.70437 2.70989 2.67931 2.67841 2.63012 2.07172 2.07104 2.63909 2.06705 2.63607 2.07205 2.67037 2.07170 2.67007 2.07369 2.70260 2.06991 2.06976 2.67221 2.07141 2.67199 2.07121 2.07075 2.16344 2.07276 2.04698 2.00712 1.91995 1.88423 1.89510 1.89264 1.85902 2.05035 2.06346 2.16937 2.08267 2.08227 2.11824 2.06382 2.06747 2.15189 2.11960 2.09268 2.07016 2.12946 2.05642 2.09730 2.10499 2.07712 2.10107 2.11228 2.07715 2.09376 2.11249 2.06748 2.10322 2.10625 2.08751 2.08934 2.10965 2.08417 2.08933 2.10649 2.08952 2.08717 2.08938 2.10224 2.09156 2.09944 2.08989 2.09385 2.09643 2.09140 2.09533 2.08442 2.09953 2.09921 1.35578 -0.79013 -2.81207 -1.78247 2.35481 0.33286 0.01650 -3.12870 -3.12839 0.00960 3.13133 -0.01542 -0.00714 3.12929 0.68478 -2.49915 2.84392 -0.34001 -1.42597 1.67329 -0.00125 -3.13842 3.13930 0.00213 3.13244 -0.00553 -0.00804 3.13717 -0.00119 3.13807 3.13929 -0.00464 0.00352 -3.13457 3.14059 0.00250 -0.00165 3.13954 -3.13873 0.00246 3.09543 -0.06044 -0.00436 3.12295 -3.09426 0.05674 0.00619 -3.12599 0.00074 3.13879 -3.13557 0.00247 -0.00029 3.14030 -3.13953 0.00106 0.00016 -3.14094 -3.14102 0.00106 -0.00084 3.13729 -3.12813 0.00999 -0.00282 -3.13738 3.12933 -0.00523 0.00083 -3.14125 -3.13977 0.00134 0.00428 3.13886 -3.13384 0.00074 -0.00247 -3.13705 3.13208 -0.00250 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 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 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00005 -0.00004 0.00012 -0.00007 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00043 -0.00059 -0.00052 -0.00038 -0.00054 -0.00048 0.00012 0.00010 0.00007 0.00006 -0.00001 0.00007 0.00003 0.00011 -0.00006 -0.00019 0.00000 -0.00013 0.00002 -0.00011 0.00007 0.00001 0.00006 0.00001 -0.00012 -0.00010 -0.00012 -0.00010 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00007 0.00007 -0.00002 0.00000 0.00004 -0.00006 -0.00002 -0.00004 -0.00001 0.00009 0.00012 0.00002 0.00006 -0.00010 -0.00006 -0.00006 0.00002 -0.00015 -0.00006 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00006 0.00003 -0.00008 0.00000 0.00008 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00007 -0.00005 -0.00001 -0.00004 -0.00008 0.00002 -0.00002 -0.00009 0.00008 0.00001 -0.00006 -0.00011 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00007 -0.00012 -0.00011 0.00011 -0.00003 0.00008 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00009 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00079 -0.00090 -0.00086 -0.00092 -0.00103 -0.00100 0.00008 -0.00010 0.00021 0.00003 0.00019 0.00026 0.00006 0.00014 -0.00002 -0.00014 -0.00004 -0.00017 0.00009 -0.00003 0.00012 0.00007 0.00009 0.00004 -0.00030 -0.00012 -0.00027 -0.00010 -0.00003 -0.00003 -0.00005 -0.00006 -0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00000 -0.00008 -0.00004 -0.00003 0.00000 0.00009 0.00013 0.00004 0.00010 -0.00008 -0.00002 -0.00007 -0.00004 -0.00014 -0.00012 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00004 -0.00004 -0.00007 0.00001 -0.00010 -0.00003 0.00005 0.00000 -0.00001 -0.00007 0.00002 0.00003 0.00006 0.00007 0.00003 0.00007 -0.00004 -0.00001 -0.00002 -0.00006 0.00003 0.00000 3.73150 2.87626 2.65004 2.71752 2.89955 2.08928 2.09405 2.74778 2.72051 2.71067 2.70435 2.70989 2.67931 2.67837 2.63011 2.07172 2.07102 2.63908 2.06703 2.63605 2.07204 2.67034 2.07171 2.67004 2.07369 2.70256 2.06991 2.06975 2.67220 2.07140 2.67196 2.07120 2.07075 2.16343 2.07276 2.04699 2.00719 1.91983 1.88412 1.89521 1.89261 1.85910 2.05034 2.06346 2.16938 2.08268 2.08225 2.11824 2.06375 2.06756 2.15187 2.11956 2.09272 2.07016 2.12947 2.05643 2.09728 2.10498 2.07715 2.10105 2.11228 2.07715 2.09376 2.11250 2.06747 2.10321 2.10627 2.08746 2.08937 2.10964 2.08416 2.08934 2.10649 2.08950 2.08719 2.08939 2.10222 2.09157 2.09942 2.08989 2.09387 2.09644 2.09142 2.09531 2.08443 2.09954 2.09919 1.35499 -0.79102 -2.81293 -1.78339 2.35378 0.33187 0.01658 -3.12880 -3.12818 0.00963 3.13152 -0.01516 -0.00708 3.12943 0.68476 -2.49929 2.84388 -0.34017 -1.42587 1.67326 -0.00113 -3.13835 3.13939 0.00217 3.13215 -0.00566 -0.00831 3.13707 -0.00121 3.13804 3.13924 -0.00470 0.00349 -3.13463 3.14062 0.00250 -0.00168 3.13955 -3.13881 0.00242 3.09540 -0.06044 -0.00427 3.12308 -3.09422 0.05684 0.00611 -3.12601 0.00068 3.13875 -3.13571 0.00236 -0.00030 3.14026 -3.13953 0.00103 0.00016 -3.14095 -3.14106 0.00102 -0.00090 3.13730 -3.12823 0.00997 -0.00277 -3.13738 3.12932 -0.00529 0.00085 -3.14122 -3.13970 0.00141 0.00431 3.13892 -3.13388 0.00073 -0.00249 -3.13711 3.13211 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.002412 0.000694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.335904e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 3 6 8 7 19 20 5 6 10 9 11 12 13 9 21 22 14 23 15 24 16 25 17 26 15 27 28 18 29 18 30 31 1.9747 1.522 1.4023 1.4381 1.5344 1.1056 1.1081 1.4541 1.4396 1.4344 1.4311 1.434 1.4178 1.4174 1.3918 1.0963 1.0959 1.3965 1.0938 1.3949 1.0965 1.4131 1.0963 1.4129 1.0974 1.4302 1.0954 1.0953 1.4141 1.0961 1.414 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 2 7 7 19 5 5 6 4 4 9 1 1 2 3 3 12 2 2 9 5 5 8 4 4 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 7 19 20 19 20 20 6 10 10 9 11 11 2 4 4 12 13 13 9 21 21 8 22 22 14 23 23 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 123.9561 118.7605 117.2831 114.9995 110.0052 107.9583 108.5812 108.4402 106.5141 117.4764 118.2275 124.296 119.3281 119.305 121.3664 118.2481 118.4575 123.2941 121.4439 119.9015 118.6113 122.0092 117.8239 120.1662 120.607 119.0104 120.3823 121.0245 119.012 119.9634 121.0367 118.4579 120.5054 120.6795 119.6054 119.7101 120.8739 119.4139 119.71 120.6933 119.7205 119.5862 119.7129 120.4494 119.8378 120.2891 119.7417 119.9689 120.1167 119.8287 120.0534 119.4285 120.2944 120.2759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 3 3 8 8 3 3 6 6 2 2 19 19 20 20 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 21 21 4 4 23 23 5 5 24 24 7 7 25 25 7 7 26 26 10 10 27 27 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 19 20 7 19 20 1 4 1 4 9 21 9 21 12 13 12 13 12 13 9 11 9 11 1 2 1 2 14 23 14 23 8 22 8 22 15 24 15 24 16 25 16 25 17 26 17 26 5 22 5 22 15 27 15 27 14 28 14 28 18 29 18 29 18 30 18 30 11 28 11 28 17 31 17 31 16 31 16 77.6807 -45.2709 -161.1197 -102.1279 134.9205 19.0717 0.9454 -179.2614 -179.2434 0.5499 179.4122 -0.8837 -0.4092 179.2949 39.2348 -143.1906 162.9444 -19.481 -81.7018 95.8727 -0.0715 -179.8182 179.8688 0.122 179.4758 -0.317 -0.4604 179.7467 -0.068 179.7984 179.8679 -0.2658 0.2014 -179.5979 179.9427 0.1434 -0.0944 179.8824 -179.8359 0.141 177.355 -3.4631 -0.2499 178.9319 -177.2881 3.251 0.3548 -179.1061 0.0426 179.8392 -179.6547 0.1418 -0.0168 179.9261 -179.8819 0.061 0.0092 -179.9628 -179.9672 0.0608 -0.0479 179.7536 -179.2289 0.5726 -0.1617 -179.7588 179.2976 -0.2994 0.0477 -179.9801 -179.8953 0.0769 0.2451 179.8434 -179.5559 0.0423 -0.1413 -179.7396 179.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.0858999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,9,8,3,7,5,2,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31BrC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3;s2;s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853797 0.000000 3.158493 1.504328 0.000000 2.892797 2.460606 3.858722 0.000000 4.213185 2.834100 4.337323 1.422014 0.000000 1.916657 1.378464 2.534779 1.432791 2.446436 0.000000 3.404086 2.498606 1.508080 4.526813 5.112277 3.220852 0.000000 4.194167 1.432531 2.519414 2.831484 2.433400 2.419874 3.474140 0.000000 4.716101 2.436884 3.787818 2.465318 1.431225 2.799469 4.656951 1.368916 0.000000 3.184408 3.783777 5.058831 1.431193 2.451386 2.524057 5.586232 4.261903 3.763099 0.000000 5.355752 4.264457 5.767565 2.465791 1.430358 3.760328 6.502069 3.739045 2.488244 2.811261 0.000000 4.346331 3.047633 2.523144 4.867030 5.200002 3.819713 1.403431 3.577768 4.624404 5.963431 6.489096 0.000000 3.463935 3.610269 2.523904 5.363317 6.187761 4.003810 1.402618 4.773337 5.915552 6.196671 7.558501 2.426329 0.000000 4.552498 4.897998 6.275958 2.437539 2.810761 3.767525 6.829537 5.075060 4.241970 1.373231 2.422129 7.065904 7.515785 0.000000 5.491358 5.098473 6.582389 2.830493 2.433209 4.262166 7.232392 4.866349 3.740789 2.430721 1.372123 7.300754 8.126190 1.424033 0.000000 5.152665 4.365614 3.806921 5.923639 6.326415 4.939611 2.425603 4.916726 5.857754 6.859032 7.530956 1.396885 2.797445 7.936379 8.242910 0.000000 4.437151 4.774976 3.807624 6.337800 7.159295 5.083967 2.425004 5.842675 6.920575 7.063602 8.468492 2.796463 1.397642 8.339775 8.981526 2.419543 0.000000 5.195693 5.084555 4.311525 6.586461 7.223741 5.483913 2.803640 5.905890 6.900103 7.366960 8.460298 2.423899 2.424609 8.536079 9.038480 1.398754 1.398246 0.000000 2.898241 2.154062 1.113916 4.168386 4.846706 2.793739 2.172278 3.307518 4.477815 5.205368 6.252890 3.449347 2.618570 6.483781 6.940625 4.597440 4.013926 4.824840 0.000000 4.243076 2.165481 1.112906 4.615953 4.816556 3.429184 2.142442 2.602808 3.964831 5.917149 6.216568 2.852063 3.192276 7.050140 7.183551 4.148218 4.388288 4.774556 1.756768 0.000000 5.027889 2.174250 2.686444 3.921128 3.427999 3.396394 3.597782 1.089825 2.141053 5.351696 4.626796 3.570642 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2.627786 6.557576 7.028631 4.609771 4.034204 4.849343 0.000000 4.283095 2.141151 1.108139 4.628481 4.831136 3.433810 2.158278 2.592236 3.976046 5.936523 6.235958 3.014915 3.097591 7.088178 7.223208 4.282823 4.342064 4.825652 1.773916 0.000000 5.090673 2.177551 2.706844 3.948979 3.447673 3.410508 3.616902 1.096307 2.161596 5.382597 4.656873 3.659217 4.942820 6.188649 5.890996 4.988203 5.995601 6.019494 3.596877 2.304295 0.000000 5.889898 3.467260 4.711254 3.479983 2.184118 3.915338 5.585695 2.163593 1.095946 4.660186 2.722036 5.350579 6.978108 4.906180 4.112029 6.582191 7.964556 7.798897 5.471006 4.649892 2.497001 0.000000 2.731021 4.183404 5.255839 2.185399 3.470453 2.785851 5.767935 4.934893 4.669702 1.093835 3.928243 6.046351 6.488480 2.161644 3.447533 6.968776 7.358407 7.580545 5.208704 6.184624 6.014334 5.619990 0.000000 6.417256 4.939324 6.426391 3.478661 2.181094 4.652638 7.241602 4.100076 2.713686 3.930883 1.096482 6.971334 8.572084 3.443831 2.168178 8.095816 9.512318 9.305969 7.007905 6.669079 4.803670 2.475869 5.024700 0.000000 4.549121 2.752482 2.783563 4.327641 4.424222 3.537904 2.178967 2.927554 3.794430 5.491432 5.635361 1.096296 3.433396 6.472329 6.540881 2.175844 3.917754 3.442337 3.809025 3.108272 2.997096 4.407613 5.823717 6.048709 0.000000 3.946122 4.091090 2.747576 6.030951 6.872408 4.601017 2.177331 5.270230 6.523724 6.891601 8.279846 3.433185 1.097351 8.263558 8.888980 3.915010 2.176569 3.441592 2.372341 3.246087 5.349389 7.424862 6.617262 8.992823 4.341486 0.000000 5.187549 5.941349 7.278214 3.454126 3.938531 4.697065 7.866111 6.188606 5.369583 2.160299 3.430956 7.891691 8.767212 1.095351 2.189069 8.803041 9.598912 9.620389 7.391248 8.060682 7.266869 5.983786 2.485901 4.344802 7.404940 8.989345 0.000000 6.628215 6.239462 7.748890 3.961041 3.457493 5.399175 8.468634 5.890551 4.662123 3.442649 2.166574 8.279060 9.635573 2.191728 1.095269 9.286930 10.517569 10.364284 8.115534 8.267062 6.816089 4.816042 4.343759 2.506600 7.509033 9.982465 2.515913 0.000000 6.032807 5.085566 4.750077 6.408781 6.666587 5.624184 3.449331 5.427390 6.201949 7.306231 7.739229 2.176059 3.913835 8.265507 8.467627 1.096144 3.437057 2.179382 5.575452 5.100087 5.412762 6.740658 7.433084 8.161598 2.500243 5.011108 9.048235 9.370432 0.000000 5.593469 5.921039 4.731548 7.665541 8.494541 6.349582 3.450930 6.979229 8.166076 8.412017 9.836821 3.917550 2.176765 9.734875 10.392238 3.437542 1.096039 2.180097 4.713792 5.187823 6.998650 9.011520 8.071916 10.534448 5.013737 2.501981 10.387405 11.451845 4.346167 0.000000 6.468583 6.305886 5.479011 7.828106 8.422518 6.760235 3.945527 7.049792 8.049988 8.595607 9.624135 3.445740 3.443860 9.745692 10.224615 2.182586 2.182281 1.095796 5.923731 5.897471 7.033066 8.748215 8.429800 10.200028 4.347596 4.347620 10.422646 11.199799 2.514399 2.515324 0.000000 0.6003549 0.2155384 0.1824506 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 204 204 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45252 LenC2= 8020 LenP2D= 26609. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.65D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -667.826149255371 -667.922342722166 -0.096193466794 -668.077945478444 -0.155602756279 -668.073894892590 0.004050585855 -668.086737670579 -0.012842777989 -668.087749082681 -0.001011412102 -668.087776076657 -0.000026993976 -668.087783452844 -0.000007376187 -668.087783925456 -0.000000472611 -668.087783990030 -0.000000064574 -668.087784004967 -0.000000014937 -668.087784005987 -0.000000001020 -668.087784006072 -0.000000000086 -668.087784006079 -0.000000000007 -668.087784006 14 6.564281936705e+02 -3.801146615463e+03 1.348798629266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387151. IVT= 149643 IEndB= 149643 NGot= 939524096 MDV= 707636298 LenX= 707636298 LenY= 707593008 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.89046087e-01 -5.37700365e-01 -5.91833374e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005477781 0.018070564 0.001150958 0.007303090 -0.013351880 -0.012438243 0.003416848 0.002491467 -0.017257671 0.003805897 0.015244892 0.003415153 -0.004978272 -0.017323588 -0.002971930 -0.012476988 -0.001691520 0.004764238 0.000438548 0.002717776 -0.007396485 0.010146208 0.003324861 -0.002984348 -0.016451412 -0.003985845 0.006196059 0.013276396 0.006009839 -0.003789900 0.007954013 -0.009960658 -0.006381246 -0.002669032 -0.003252666 0.000241395 0.001737174 0.001984689 -0.001849870 -0.014727908 -0.000621580 0.005933693 -0.011610013 0.008918576 0.007537270 0.000678790 -0.008065449 0.006676257 0.006739461 0.008299844 0.000402299 0.006751823 0.000728552 0.007057144 0.001229324 -0.001533074 0.005370083 -0.004452437 -0.000256089 0.003566838 0.002339862 -0.002135331 -0.002443240 -0.001756285 -0.003536570 -0.000418593 0.001467148 0.000973356 -0.000313827 -0.001666509 -0.004403677 -0.000638634 -0.003426044 -0.004186361 -0.000491396 -0.000954900 0.003173914 -0.003957272 -0.001261885 0.003550756 0.001614085 -0.004154464 -0.001690949 0.001242825 0.000659293 -0.003851382 0.003430490 0.003229367 0.004036702 0.000535480 0.003935124 0.000320831 0.004198390 0.018070564 0.006517541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.095806512808 -668.095850312529 -0.000043799720 -668.095850255362 0.000000057166 -668.095850442444 -0.000000187082 -668.095850504076 -0.000000061632 -668.095850509174 -0.000000005098 -668.095850509352 -0.000000000178 -668.095850509360 -0.000000000008 -668.095850509357 0.000000000003 -668.095850509 9 6.556523586271e+02 -3.764663313919e+03 1.330977640703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387151. IVT= 149643 IEndB= 149643 NGot= 939524096 MDV= 707636298 LenX= 707636298 LenY= 707593008 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= 21528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.963023 -9.932832 -9.932424 -9.928363 -9.917552 -9.916038 -9.915134 -9.914783 -9.914336 -9.914012 -9.911660 -9.911184 -9.902865 -9.902608 -9.901712 -9.900730 -9.899457 -0.813199 -0.777837 -0.765769 -0.746338 -0.713451 -0.695783 -0.677332 -0.669467 -0.655892 -0.620371 -0.571622 -0.557560 -0.541743 -0.537110 -0.520392 -0.471707 -0.462899 -0.459173 -0.442046 -0.410173 -0.407040 -0.401665 -0.397394 -0.382220 -0.375486 -0.374299 -0.367604 -0.366441 -0.355990 -0.351318 -0.328912 -0.316770 -0.309086 -0.306775 -0.300981 -0.293399 -0.291663 -0.283389 -0.251735 -0.243035 -0.229659 -0.221616 -0.214706 -0.199038 -0.080621 -0.052710 -0.046332 -0.034232 -0.030646 -0.016813 0.036024 0.042161 0.053949 0.056242 0.091593 0.103707 0.103980 0.107290 0.114562 0.121364 0.129761 0.132717 0.135712 0.138735 0.149028 0.154252 0.159043 0.163346 0.171420 0.179324 0.187128 0.207055 0.208392 0.221458 0.222630 0.224192 0.242591 0.247333 0.250759 0.260713 0.262421 0.269480 0.276741 0.296348 0.300945 0.306535 0.310247 0.317339 0.326612 0.337233 0.342473 0.348327 0.350625 0.357513 0.359648 0.363276 0.366210 0.371589 0.373939 0.378050 0.380649 0.389768 0.396024 0.397884 0.400801 0.405840 0.410005 0.417001 0.419578 0.426977 0.428521 0.438003 0.449663 0.451219 0.456770 0.461834 0.486590 0.489461 0.498037 0.504957 0.514474 0.522710 0.531261 0.563115 0.567904 0.576591 0.581495 0.590395 0.612979 0.629455 0.630542 0.634705 0.654455 0.665433 0.687929 0.694922 0.719406 0.732320 0.744490 0.780550 0.790770 0.827803 0.862094 0.892744 0.909167 0.918518 0.925677 0.934560 0.960320 0.971330 0.981125 0.986318 1.017749 1.022278 1.038889 1.048544 1.101591 1.121897 1.126158 1.151216 1.166890 1.172069 1.198660 1.205420 1.226548 1.283592 1.295925 1.347527 1.392896 1.433067 1.461660 1.496836 8.380540 22.260111 22.349557 22.468425 22.548827 22.559983 22.566698 22.571983 22.589038 22.642537 22.671379 22.677357 22.686083 22.695133 22.738083 22.761077 22.780303 22.794658 15.955394 15.953584 15.955015 15.953581 15.954261 15.953891 15.956109 15.954116 15.955692 15.955723 15.954155 15.955512 15.955942 15.955767 15.956296 15.954924 15.954594 1.397056 1.447990 1.336263 1.105230 1.489428 1.446239 1.644159 1.608911 1.598527 1.547439 1.495796 1.537115 1.435830 1.363919 1.460744 1.179422 1.301206 1.019479 1.263875 1.214021 1.278320 1.343548 1.257146 1.309734 1.140041 1.216012 1.202705 1.255636 1.100338 1.198299 1.314078 1.246908 1.224283 1.200607 1.332455 1.274189 1.368008 0.951097 0.803887 0.964363 1.204499 1.131093 1.176893 1.204836 1.398993 1.447616 1.444763 1.361693 1.431138 1.439714 1.415429 0.549849 0.353556 0.352796 1.441635 1.253019 1.176717 1.106668 1.281463 1.607870 1.326752 1.167586 1.142345 1.190492 1.281577 1.219031 1.248301 1.165180 1.341026 1.189968 1.260399 1.436325 1.012713 1.078922 0.986373 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57.391317 57.389939 57.394508 57.388851 57.380259 57.376617 6.556523586271D+02 PT2445.400S 2018-03-20T01:16:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.014956 0.686351 -0.800378 0.458534 0.383343 -0.656880 0.537404 -0.447941 -0.461203 -0.371673 -0.422495 -0.386469 -0.434077 -0.255759 -0.249066 -0.229892 -0.225221 -0.252217 0.251602 0.234960 0.248108 0.241250 0.248521 0.245846 0.241227 0.245349 0.235190 0.234133 0.227060 0.228316 0.231121 0.00000 -9.91604 -9.91513 -9.91478 -9.91434 -9.91401 -9.91166 -9.91118 -9.90287 -9.90261 -9.90171 -9.90073 -9.89946 -0.81320 -0.77784 -0.76577 -0.74634 -0.71345 -0.69578 -0.67733 -0.66947 -0.65589 -0.62037 -0.57162 -0.55756 -0.54174 -0.53711 -0.52039 -0.47171 -0.46290 -0.45917 -0.44205 -0.41017 -0.40704 -0.40166 -0.39739 -0.38222 -0.37549 -0.37430 -0.36760 -0.36644 -0.35599 -0.35132 -0.32891 -0.31677 -0.30909 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-0.30076 0.07278 0.41032 -0.51097 0.72111 -0.09317 -1.43939 -0.78335 -0.63823 2.30876 -0.46617 0.09107 0.42410 -0.18691 0.53711 3.01925 0.24005 0.33142 -0.65098 -0.37925 0.04424 -2.10215 -0.03923 -0.05242 -0.07799 -0.00370 -0.11613 -0.00845 0.04546 0.02574 0.02754 0.00405 0.02925 -0.01462 0.02543 -0.06385 -0.00513 -0.00525 0.03838 0.01265 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21377 0.78864 1.30970 1.00605 1.34698 0.48261 0.24791 0.54577 0.01952 0.01550 0.02512 1.17439 0.81393 0.75520 0.38176 0.89096 0.89233 0.79822 -0.08440 -0.31056 0.05895 1.17421 0.81409 0.71747 0.75072 0.85345 0.94951 0.89358 0.08587 0.32566 0.17602 1.17434 0.81380 0.75356 0.43592 0.88736 0.90654 0.81592 -0.14435 -0.24405 0.14164 1.17436 0.81381 0.75515 0.46238 0.90383 0.89436 0.80613 -0.07578 -0.27187 0.14278 1.17451 0.81369 0.73182 0.85571 0.89927 0.76649 0.85422 0.20192 0.05542 0.27949 1.17443 0.81400 0.75806 0.38208 0.86004 0.84921 0.85884 -0.03018 -0.07566 -0.09732 1.17439 0.81401 0.75136 0.55392 0.91206 0.89734 0.80408 0.14466 0.12951 0.25101 1.17437 0.81398 0.75097 0.56003 0.90545 0.92016 0.79240 0.17567 0.15766 0.21285 1.17437 0.81398 0.75384 0.54514 0.90040 0.92807 0.78661 0.11204 0.16550 0.20144 1.17438 0.81400 0.75312 0.55232 0.89075 0.92879 0.79342 0.09972 0.19512 0.21862 1.17438 0.81402 0.75126 0.55915 0.89406 0.85275 0.86854 0.15457 0.21789 0.08937 1.17439 0.81406 0.75220 0.55374 0.87546 0.85562 0.88068 0.11459 0.19345 0.20187 1.17441 0.81413 0.75573 0.53144 0.90415 0.90936 0.79045 0.06999 0.07403 0.22502 1.17441 0.81414 0.75429 0.53835 0.91664 0.89963 0.78970 0.15996 -0.00579 0.20535 1.17442 0.81413 0.75569 0.52236 0.87213 0.85110 0.87960 0.03108 0.15951 0.16470 1.17442 0.81415 0.75562 0.52160 0.88631 0.85224 0.86433 0.15332 0.16044 0.04168 1.17442 0.81417 0.75487 0.53350 0.88506 0.84155 0.87653 0.13725 0.09099 0.13918 0.50909 0.24255 0.51135 0.25328 0.51550 0.24078 0.51512 0.24489 0.51196 0.23741 0.51558 0.24205 0.51624 0.24462 0.51632 0.25647 0.51569 0.25208 0.51570 0.25302 0.51629 0.26027 0.51636 0.25865 0.51607 0.25661 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 Br C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.001575 0.629229 -0.740590 0.459317 0.394842 -0.632534 0.506494 -0.432352 -0.463527 -0.381374 -0.420241 -0.375977 -0.416045 -0.248707 -0.246683 -0.224720 -0.224114 -0.247518 0.248369 0.235373 0.243722 0.239983 0.250638 0.242372 0.239141 0.227216 0.232238 0.231283 0.223436 0.224987 0.227318 0.00000 -3.15701441e-01 -6.17058507e-01 -8.26733856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8024 -1.5684 -0.2101 1.7742 -101.3405 -107.5163 -112.8083 4.5219 -3.3301 1.1170 5.8812 -0.2946 -5.5866 4.5219 -3.3301 1.1170 -41.4727 -72.7436 2.3563 -15.9284 -5.9537 43.2107 16.0833 -26.1778 -0.5473 -18.1014 -5441.4108 -1270.1710 -719.1437 93.5870 -30.3182 -38.5278 -0.2719 16.5436 -41.0407 -1131.3756 -1060.4860 -329.9836 -9.1178 -17.3806 -54.4216 0 -668.0958505 4.255E-9 9.405E-6 4.3725098,-0.2190432,-4.1534666,3.3619585,-2.4758652,0.8304474 C01 [X(C17H13Br1)] -0.3157014 -0.6170585 -0.0826734 @ 0.000006472 -0.000006778 -0.000011844 -0.000019032 -0.000019462 -0.000002299 0.000047294 -0.000003179 0.000012039 0.000007466 0.000010543 0.000001821 0.000002426 -0.000017797 -0.000009201 -0.000010165 -0.000005656 0.000012834 -0.000008872 0.000010914 -0.000014530 0.000005334 0.000025041 -0.000004780 -0.000008620 0.000007836 0.000009478 -0.000006419 0.000000358 0.000002442 -0.000001425 0.000011910 0.000003300 0.000016073 -0.000001613 0.000013122 -0.000000474 -0.000014120 0.000002060 -0.000006634 -0.000013611 -0.000005241 0.000011489 0.000014920 0.000002155 -0.000008745 0.000003854 -0.000004716 -0.000006724 -0.000005529 0.000003192 -0.000003200 0.000005646 -0.000011354 -0.000012923 0.000002691 -0.000008378 -0.000004232 -0.000006049 0.000014281 -0.000002466 -0.000005972 0.000007015 0.000003793 0.000002899 0.000001638 -0.000002227 -0.000003586 -0.000002637 -0.000001318 0.000004291 0.000005223 -0.000001830 0.000001066 -0.000004121 -0.000000515 -0.000003440 -0.000000375 0.000004909 0.000003919 -0.000001334 0.000002625 0.000000434 -0.000001811 0.000000260 0.000004398 -0.000002438 -0.000001651 -0.000004585 -0.000001725 -0.000000670 0.000000655 -0.000003817 284.0858999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,9,8,3,7,5,2,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31BrC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3;s2;s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000275793 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H13Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.0858999999998 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,9,8,3,7,5,2,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31BrC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3;s2;s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3232.inp" -scrdir="/scratch/" chk=000275793-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 000275793 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000067 0.000024 0.093621 0.031167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.790595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.9374641536 207 479 207 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 31 31 31 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 0 284.0858999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,9,8,3,7,5,2,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31BrC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3;s2;s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913260 0.000000 3.222655 1.522011 0.000000 2.946363 2.501097 3.916381 0.000000 4.297516 2.882724 4.403329 1.454075 0.000000 1.974670 1.402334 2.582129 1.439625 2.473561 0.000000 3.589846 2.577781 1.534435 4.671899 5.241529 3.364734 0.000000 4.252327 1.438083 2.547716 2.852801 2.452215 2.425584 3.528933 0.000000 4.794015 2.475282 3.844410 2.490154 1.431092 2.819414 4.749451 1.391799 0.000000 3.236102 3.829184 5.123171 1.434422 2.478895 2.541111 5.752266 4.286312 3.786326 0.000000 5.435901 4.316697 5.837293 2.492374 1.434012 3.787197 6.634899 3.767956 2.498158 2.834442 0.000000 4.333172 3.048229 2.575766 4.821109 5.178266 3.786455 1.417831 3.610596 4.640835 5.901886 6.460087 0.000000 3.987374 3.800669 2.555728 5.758160 6.508041 4.381935 1.417354 4.882032 6.112698 6.676083 7.899813 2.437983 0.000000 4.626290 4.965095 6.362180 2.464316 2.843200 3.806176 7.010623 5.117856 4.274237 1.396545 2.443129 7.019101 8.005747 0.000000 5.575505 5.169809 6.671750 2.865864 2.462723 4.303914 7.399804 4.914913 3.773848 2.456556 1.394948 7.269092 8.555195 1.430155 0.000000 5.255196 4.429326 3.874121 5.986636 6.391087 5.011727 2.460009 4.983923 5.927077 6.921829 7.589700 1.413100 2.817719 8.009341 8.314809 0.000000 4.975792 4.979343 3.862038 6.766972 7.512056 5.478018 2.461828 5.972031 7.141221 7.595674 8.850665 2.821545 1.412939 8.889867 9.463067 2.442063 0.000000 5.539940 5.239022 4.383279 6.871205 7.467018 5.748035 2.849735 6.019510 7.067719 7.710493 8.718875 2.451963 2.449600 8.896709 9.360275 1.414075 1.413955 0.000000 2.891016 2.165676 1.105583 4.211812 4.919139 2.816505 2.158226 3.352240 4.550913 5.249669 6.330435 3.447160 2.627786 6.557575 7.028631 4.609770 4.034204 4.849342 0.000000 4.283095 2.141151 1.108138 4.628481 4.831136 3.433811 2.158278 2.592237 3.976046 5.936523 6.235958 3.014914 3.097591 7.088178 7.223208 4.282822 4.342064 4.825652 1.773916 0.000000 5.090673 2.177551 2.706843 3.948979 3.447673 3.410508 3.616902 1.096307 2.161596 5.382597 4.656874 3.659216 4.942819 6.188649 5.890996 4.988202 5.995601 6.019493 3.596876 2.304295 0.000000 5.889898 3.467260 4.711254 3.479983 2.184118 3.915338 5.585695 2.163593 1.095946 4.660186 2.722036 5.350579 6.978108 4.906179 4.112029 6.582191 7.964557 7.798897 5.471006 4.649892 2.497002 0.000000 2.731020 4.183403 5.255839 2.185398 3.470452 2.785851 5.767935 4.934893 4.669701 1.093834 3.928243 6.046350 6.488480 2.161645 3.447534 6.968775 7.358406 7.580545 5.208703 6.184623 6.014333 5.619990 0.000000 6.417255 4.939324 6.426391 3.478661 2.181094 4.652638 7.241602 4.100076 2.713686 3.930883 1.096481 6.971334 8.572084 3.443831 2.168178 8.095816 9.512318 9.305969 7.007905 6.669079 4.803670 2.475869 5.024700 0.000000 4.549121 2.752482 2.783563 4.327641 4.424222 3.537903 2.178967 2.927554 3.794431 5.491431 5.635362 1.096296 3.433397 6.472328 6.540881 2.175843 3.917755 3.442338 3.809025 3.108273 2.997096 4.407613 5.823717 6.048709 0.000000 3.946122 4.091091 2.747576 6.030951 6.872408 4.601017 2.177331 5.270230 6.523724 6.891601 8.279846 3.433185 1.097350 8.263558 8.888980 3.915009 2.176569 3.441591 2.372341 3.246087 5.349389 7.424862 6.617261 8.992823 4.341486 0.000000 5.187549 5.941349 7.278215 3.454126 3.938531 4.697066 7.866111 6.188607 5.369583 2.160300 3.430956 7.891691 8.767212 1.095351 2.189069 8.803042 9.598913 9.620390 7.391248 8.060683 7.266870 5.983786 2.485901 4.344802 7.404941 8.989345 0.000000 6.628215 6.239462 7.748890 3.961041 3.457493 5.399174 8.468634 5.890551 4.662122 3.442650 2.166574 8.279059 9.635572 2.191728 1.095268 9.286929 10.517568 10.364284 8.115533 8.267062 6.816089 4.816042 4.343759 2.506600 7.509032 9.982465 2.515913 0.000000 6.032807 5.085566 4.750077 6.408780 6.666586 5.624183 3.449331 5.427390 6.201949 7.306230 7.739229 2.176060 3.913835 8.265506 8.467627 1.096144 3.437057 2.179382 5.575452 5.100087 5.412761 6.740658 7.433083 8.161598 2.500243 5.011108 9.048235 9.370432 0.000000 5.593469 5.921039 4.731548 7.665541 8.494542 6.349582 3.450930 6.979230 8.166076 8.412017 9.836822 3.917550 2.176765 9.734875 10.392239 3.437542 1.096039 2.180098 4.713792 5.187823 6.998650 9.011521 8.071916 10.534448 5.013738 2.501981 10.387406 11.451845 4.346167 0.000000 6.468583 6.305886 5.479011 7.828106 8.422517 6.760235 3.945527 7.049792 8.049988 8.595607 9.624135 3.445740 3.443860 9.745692 10.224615 2.182586 2.182281 1.095796 5.923731 5.897471 7.033066 8.748215 8.429800 10.200028 4.347596 4.347620 10.422647 11.199798 2.514399 2.515324 0.000000 C17H13Br 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 0 284.0858999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,9,8,3,7,5,2,4,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31BrC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3;s2;s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6003549 0.2155384 0.1824506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45252 LenC2= 8020 LenP2D= 26609. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.65D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -667.857124366925 -667.943198918465 -0.086074551540 -668.081691445720 -0.138492527255 -668.077152868718 0.004538577002 -668.094330631748 -0.017177763030 -668.095817958829 -0.001487327081 -668.095858846208 -0.000040887379 -668.095869908243 -0.000011062035 -668.095870732732 -0.000000824489 -668.095870839254 -0.000000106523 -668.095870862755 -0.000000023501 -668.095870864646 -0.000000001891 -668.095870864763 -0.000000000118 -668.095870864773 -0.000000000009 -668.095870865 14 6.556522219479e+02 -3.764663053873e+03 1.330977496907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387491. IVT= 149983 IEndB= 149983 NGot= 939524096 MDV= 707635958 LenX= 707635958 LenY= 707592668 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523575 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236246877. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 9.28D-15 1.04D-09 XBig12= 5.78D+02 1.28D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.28D-15 1.04D-09 XBig12= 9.51D+01 1.52D+00. 93 vectors produced by pass 2 Test12= 9.28D-15 1.04D-09 XBig12= 7.05D-01 9.81D-02. 93 vectors produced by pass 3 Test12= 9.28D-15 1.04D-09 XBig12= 2.44D-04 9.90D-04. 70 vectors produced by pass 4 Test12= 9.28D-15 1.04D-09 XBig12= 8.40D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 9.28D-15 1.04D-09 XBig12= 1.22D-11 2.14D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.04D-09 XBig12= 2.26D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.065 20.810 190.177 -20.427 7.671 133.553 479.038 52.513 417.114 -64.517 25.883 261.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2235.600S 2018-03-20T01:26:03.000+01:00 -9.96303 -9.93284 -9.93243 -9.92837 -9.91755 -9.91604 -9.91513 -9.91479 -9.91434 -9.91402 -9.91167 -9.91119 -9.90286 -9.90261 -9.90171 -9.90073 -9.89945 -0.81321 -0.77784 -0.76577 -0.74634 -0.71345 -0.69578 -0.67733 -0.66947 -0.65589 -0.62037 -0.57162 -0.55756 -0.54174 -0.53711 -0.52039 -0.47171 -0.46290 -0.45918 -0.44205 -0.41017 -0.40704 -0.40167 -0.39739 -0.38222 -0.37549 -0.37430 -0.36760 -0.36644 -0.35599 -0.35132 -0.32891 -0.31677 -0.30909 -0.30678 -0.30098 -0.29340 -0.29166 -0.28339 -0.25173 -0.24303 -0.22966 -0.22162 -0.21471 -0.19904 -0.08062 -0.05271 -0.04634 -0.03423 -0.03065 -0.01681 0.03602 0.04216 0.05394 0.05619 0.09159 0.10370 0.10398 0.10728 0.11456 0.12136 0.12976 0.13271 0.13571 0.13873 0.14903 0.15425 0.15904 0.16334 0.17142 0.17932 0.18713 0.20705 0.20840 0.22146 0.22262 0.22419 0.24259 0.24733 0.25077 0.26071 0.26242 0.26947 0.27674 0.29636 0.30095 0.30654 0.31025 0.31733 0.32661 0.33722 0.34247 0.34833 0.35062 0.35750 0.35965 0.36328 0.36619 0.37159 0.37393 0.37804 0.38064 0.38979 0.39601 0.39787 0.40079 0.40585 0.41000 0.41699 0.41959 0.42698 0.42852 0.43800 0.44966 0.45122 0.45677 0.46183 0.48658 0.48947 0.49803 0.50496 0.51447 0.52270 0.53126 0.56311 0.56791 0.57659 0.58150 0.59038 0.61298 0.62946 0.63054 0.63471 0.65446 0.66543 0.68793 0.69493 0.71941 0.73233 0.74450 0.78056 0.79077 0.82783 0.86210 0.89275 0.90917 0.91852 0.92568 0.93457 0.96032 0.97133 0.98113 0.98632 1.01775 1.02228 1.03889 1.04854 1.10159 1.12191 1.12616 1.15122 1.16688 1.17207 1.19866 1.20541 1.22654 1.28360 1.29593 1.34753 1.39290 1.43307 1.46166 1.49684 8.38055 22.26011 22.34956 22.46842 22.54883 22.55998 22.56669 22.57198 22.58903 22.64254 22.67138 22.67735 22.68608 22.69513 22.73808 22.76107 22.78030 22.79465 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 Br C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.001638 0.629157 -0.740577 0.459243 0.394728 -0.632407 0.506481 -0.432331 -0.463481 -0.381318 -0.420187 -0.375970 -0.416039 -0.248707 -0.246694 -0.224738 -0.224111 -0.247515 0.248369 0.235373 0.243727 0.239975 0.250637 0.242363 0.239142 0.227217 0.232243 0.231296 0.223448 0.224989 0.227322 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 C C C C C C C C C C C C C C C C C -0.001638 0.629157 -0.256834 0.459243 0.394728 -0.632407 0.506481 -0.188605 -0.223506 -0.130681 -0.177824 -0.136828 -0.188822 -0.016464 -0.015398 -0.001290 0.000878 -0.020193 0.00000 -3.38219134e-01 -6.06391579e-01 -7.26201385e-02 2.71065345e+02 2.08098287e+01 1.90176577e+02 -2.04274812e+01 7.67149402e+00 1.33553355e+02 -15.8657 -5.3655 -0.9866 -0.0006 0.0003 0.0004 15.7582 27.3665 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