Gaussian 09 GINC-KIMIK2069 CBGUSER 000184376 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 228.0243999999999 1 1 AuxInfo=1/0/N:5,4,7,6,13,12,9,8,11,10,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:23BrN2N1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s8;s1s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11104.inp" -scrdir="/scratch/" chk=000184376.chk nprocshared=4 mem=3GB #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 000184376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 11 3 10 5 6 14 15 7 16 17 8 18 19 9 20 21 9 10 11 12 13 13 22 23 1.8892 1.1145 1.3781 1.5266 1.537 1.1093 1.1099 1.5311 1.1092 1.1111 1.4965 1.1097 1.1181 1.5034 1.1163 1.1167 1.4137 1.4287 1.4058 1.4276 1.4133 1.3768 1.0951 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 9 7 7 8 2 2 8 1 1 9 10 10 13 11 11 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 10 10 8 11 11 8 12 12 9 13 13 13 22 22 12 23 23 110.1484 110.4361 110.4655 110.3302 109.78 105.5923 111.0793 110.4426 110.1704 110.3476 109.5541 105.08 112.6086 108.1043 108.4462 112.3129 108.9841 106.1182 114.4163 108.3445 109.6661 110.2616 108.6907 105.0479 122.2338 119.687 118.074 121.1847 119.5398 119.2653 120.7798 117.3837 121.8365 120.9953 117.1441 121.8584 118.7492 120.5809 120.6697 120.1752 119.8943 119.9305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 2 2 10 10 15 15 -1 -2 180.5769 estimate D2E/DX2|estimate D2E/DX2 179.8423 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 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 10 10 6 6 9 9 7 7 8 8 2 2 8 8 1 1 9 9 10 10 22 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 2 12 2 12 1 13 1 13 13 22 13 22 12 23 12 23 11 23 11 23 61.3746 -61.4025 -177.0426 -60.7423 176.4806 60.8405 -177.1802 60.0427 -55.5974 -49.0625 -173.7317 71.6263 73.1171 -51.5521 -166.1942 -170.9151 64.4157 -50.2264 -42.0433 -165.4932 80.3666 80.7885 -42.6614 -156.8015 -163.9857 72.5644 -41.5758 18.8631 -161.9842 141.1909 -39.6564 -101.5167 77.636 11.3684 -169.7984 133.7815 -47.3852 -111.5705 67.2627 0.3913 -178.4451 -178.7744 2.3891 -0.4933 179.5243 178.6945 -1.2879 -1.5262 179.0412 177.3296 -2.103 179.8049 -0.0401 -0.2121 179.9429 -178.8814 1.1578 0.572 -179.3888 0.5847 -179.4545 -179.5705 0.3903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4568 LenP2D= 16172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00626 0.01132 0.01231 0.01550 0.01721 0.01848 0.02014 0.02062 0.02178 0.02377 0.02719 0.03018 0.04040 0.04411 0.04908 0.05312 0.05715 0.05902 0.07278 0.07464 0.07882 0.08078 0.09306 0.09496 0.09672 0.09800 0.11768 0.12216 0.15957 0.16052 0.18551 0.18903 0.19796 0.22627 0.23562 0.24391 0.24870 0.25567 0.26536 0.27979 0.28712 0.29478 0.31681 0.31769 0.31916 0.31970 0.32486 0.32582 0.32622 0.32683 0.32722 0.32743 0.33633 0.34262 0.38827 0.39980 0.41296 0.43844 0.47184 0.48446 0.49713 1.26763 RFO step: Lambda=-1.64978480D-07. 1 2 0.00030682 0.00000015 0.00000032 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.64229 2.19524 2.59162 2.91010 2.91853 2.09125 2.08517 2.91517 2.09243 2.08514 2.87426 2.09405 2.09985 2.87596 2.08946 2.09666 2.68286 2.72751 2.70588 2.70408 2.69035 2.63178 2.06612 2.06485 1.91926 1.91982 1.93341 1.91931 1.90252 1.86887 1.93443 1.91344 1.92816 1.92110 1.90251 1.86288 1.97179 1.91702 1.90075 1.92332 1.89174 1.85525 1.99005 1.92196 1.91898 1.90178 1.88442 1.84031 2.13658 2.10025 2.04635 2.10823 2.11406 2.06084 2.06520 2.04886 2.16912 2.09566 2.03440 2.15309 2.04802 2.11459 2.12056 2.08854 2.09866 2.09599 3.13931 3.13851 1.08812 -1.03611 -3.08437 -1.02818 3.13077 1.08251 -3.09091 1.06805 -0.98022 -0.82620 -2.98129 1.27673 1.29041 -0.86468 -2.88984 -2.94889 1.17920 -0.84596 -0.78335 -2.92718 1.33557 1.33638 -0.80745 -2.82789 -2.90914 1.23021 -0.79023 0.28714 -2.85432 2.43875 -0.70271 -1.82093 1.32080 0.23478 -2.91821 2.38957 -0.76341 -1.90318 1.22702 0.01759 -3.11295 -3.12413 0.02851 -0.01387 3.12992 3.12785 -0.01154 -0.02721 3.12426 3.10330 -0.02842 3.13562 0.00024 -0.00816 3.13965 -3.12356 0.01802 0.00848 -3.13313 0.00968 -3.13190 -3.13814 0.00346 -0.00002 -0.00007 0.00013 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00009 0.00009 0.00001 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00009 0.00008 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00001 0.00006 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00014 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00009 -0.00009 -0.00009 -0.00033 -0.00035 -0.00036 -0.00030 -0.00032 -0.00033 -0.00027 -0.00029 -0.00031 0.00033 0.00033 0.00035 0.00032 0.00032 0.00035 0.00033 0.00033 0.00035 0.00038 0.00034 0.00040 0.00036 0.00043 0.00039 -0.00029 -0.00033 -0.00030 -0.00034 -0.00034 -0.00038 -0.00007 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00007 -0.00003 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00016 -0.00013 0.00024 -0.00017 0.00005 0.00002 -0.00003 0.00008 0.00001 -0.00004 0.00001 0.00006 -0.00005 0.00003 0.00002 -0.00002 0.00007 -0.00024 0.00016 0.00003 0.00015 0.00007 -0.00003 -0.00001 0.00006 0.00005 0.00012 -0.00005 -0.00025 0.00007 0.00002 0.00009 0.00007 -0.00006 -0.00021 0.00009 0.00021 -0.00001 0.00005 -0.00016 0.00002 -0.00013 0.00021 0.00002 0.00000 -0.00010 0.00003 -0.00020 -0.00007 0.00020 -0.00013 -0.00010 -0.00002 0.00011 0.00006 -0.00030 0.00024 0.00008 0.00012 -0.00019 -0.00014 0.00022 -0.00007 0.00009 -0.00011 0.00001 -0.00047 0.00022 -0.00036 -0.00036 -0.00056 -0.00037 -0.00037 -0.00057 -0.00056 -0.00056 -0.00076 0.00027 0.00033 0.00046 0.00034 0.00040 0.00054 0.00024 0.00030 0.00044 0.00025 0.00021 0.00044 0.00034 0.00030 0.00053 0.00029 0.00025 0.00048 -0.00037 -0.00050 -0.00035 -0.00048 -0.00058 -0.00071 -0.00032 -0.00009 -0.00022 0.00001 -0.00048 -0.00026 0.00038 0.00017 0.00051 0.00030 0.00002 0.00036 -0.00011 0.00024 0.00058 -0.00105 0.00079 -0.00083 0.00008 -0.00014 -0.00027 -0.00049 -0.00076 -0.00065 0.00081 0.00092 -0.00025 -0.00036 -0.00003 -0.00014 -0.00016 -0.00012 0.00027 -0.00019 0.00005 0.00001 -0.00003 0.00009 0.00000 -0.00004 0.00001 0.00005 -0.00005 0.00005 0.00003 -0.00003 0.00008 -0.00026 0.00018 0.00003 0.00014 0.00007 -0.00004 -0.00001 0.00003 0.00009 0.00010 -0.00005 -0.00027 0.00010 0.00006 0.00007 0.00006 -0.00006 -0.00023 0.00010 0.00017 0.00001 0.00004 -0.00013 0.00002 -0.00012 0.00027 -0.00001 0.00002 -0.00012 0.00001 -0.00021 -0.00011 0.00025 -0.00013 -0.00008 -0.00003 0.00011 0.00006 -0.00032 0.00026 0.00009 0.00010 -0.00018 -0.00016 0.00023 -0.00007 0.00009 -0.00011 0.00002 -0.00041 0.00036 -0.00039 -0.00040 -0.00060 -0.00040 -0.00041 -0.00061 -0.00064 -0.00065 -0.00085 -0.00006 -0.00002 0.00010 0.00004 0.00008 0.00020 -0.00003 0.00001 0.00013 0.00058 0.00054 0.00079 0.00066 0.00063 0.00088 0.00061 0.00058 0.00083 0.00002 -0.00015 0.00006 -0.00011 -0.00015 -0.00032 -0.00061 -0.00043 -0.00052 -0.00034 -0.00082 -0.00064 0.00031 0.00014 0.00048 0.00030 0.00003 0.00037 -0.00013 0.00020 0.00059 -0.00098 0.00077 -0.00080 0.00010 -0.00013 -0.00024 -0.00046 -0.00074 -0.00062 0.00078 0.00090 -0.00024 -0.00037 -0.00002 -0.00014 3.64213 2.19513 2.59189 2.90991 2.91858 2.09126 2.08514 2.91527 2.09243 2.08510 2.87427 2.09410 2.09979 2.87600 2.08949 2.09663 2.68294 2.72725 2.70605 2.70411 2.69049 2.63185 2.06608 2.06484 1.91929 1.91991 1.93351 1.91926 1.90225 1.86897 1.93449 1.91351 1.92822 1.92104 1.90228 1.86298 1.97196 1.91703 1.90079 1.92318 1.89176 1.85512 1.99032 1.92195 1.91900 1.90166 1.88443 1.84010 2.13647 2.10050 2.04622 2.10815 2.11403 2.06095 2.06526 2.04854 2.16939 2.09575 2.03450 2.15291 2.04786 2.11482 2.12049 2.08863 2.09854 2.09601 3.13890 3.13887 1.08773 -1.03650 -3.08497 -1.02859 3.13036 1.08189 -3.09155 1.06739 -0.98107 -0.82626 -2.98131 1.27683 1.29045 -0.86460 -2.88964 -2.94892 1.17921 -0.84583 -0.78277 -2.92664 1.33636 1.33704 -0.80682 -2.82701 -2.90853 1.23079 -0.78939 0.28716 -2.85447 2.43881 -0.70282 -1.82108 1.32048 0.23417 -2.91863 2.38906 -0.76374 -1.90400 1.22638 0.01790 -3.11282 -3.12366 0.02881 -0.01384 3.13029 3.12772 -0.01134 -0.02661 3.12329 3.10407 -0.02922 3.13572 0.00011 -0.00839 3.13919 -3.12430 0.01740 0.00926 -3.13222 0.00944 -3.13226 -3.13816 0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.001609 0.000307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 11 3 10 5 6 14 15 7 16 17 8 18 19 9 20 21 9 10 11 12 13 13 22 23 1.9274 1.1617 1.3714 1.54 1.5444 1.1066 1.1034 1.5426 1.1073 1.1034 1.521 1.1081 1.1112 1.5219 1.1057 1.1095 1.4197 1.4433 1.4319 1.4309 1.4237 1.3927 1.0933 1.0927 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 9 7 7 8 2 2 8 1 1 9 10 10 13 11 11 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 3 2 10 15 -1 179.8691 -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 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 10 10 6 6 9 9 7 7 8 8 2 2 8 8 1 1 9 9 10 10 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 2 12 2 12 1 13 1 13 13 22 13 22 12 23 12 23 11 23 11 62.3448 -59.3646 -176.7216 -58.9105 179.38 62.023 -177.0961 61.1945 -56.1625 -47.3379 -170.8156 73.1513 73.935 -49.5427 -165.5758 -168.9591 67.5631 -48.4699 -44.8826 -167.7151 76.5223 76.5689 -46.2636 -162.0262 -166.6815 70.4861 -45.2766 16.4521 -163.5403 139.7302 -40.2622 -104.3314 75.6762 13.4517 -167.2008 136.9125 -43.7401 -109.0441 70.3033 1.0078 -178.3591 -178.9996 1.6335 -0.7947 179.3314 179.2125 -0.6614 -1.5587 179.0072 177.8059 -1.6281 179.6577 0.0136 -0.4673 179.8886 -178.9666 1.0326 0.4859 -179.515 0.5548 -179.4444 -179.8025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.0243999999999 AuxInfo=1/0/N:5,4,7,6,13,12,9,8,11,10,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:23BrN2N1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s8;s1s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038637 0.000000 7.151969 1.114497 0.000000 5.478111 4.363219 5.039508 0.000000 4.655327 5.148237 5.982094 1.526590 0.000000 5.422880 2.877420 3.554536 1.536968 2.511801 0.000000 3.135670 4.980494 5.984598 2.521105 1.531080 2.990412 0.000000 4.190158 2.440389 3.453391 2.523896 2.885722 1.496456 2.541601 0.000000 2.877655 3.707631 4.781434 2.881890 2.550948 2.548473 1.503384 1.413708 0.000000 4.661951 1.378132 2.492595 3.835931 4.308165 2.529464 3.832818 1.428677 2.437356 0.000000 1.889221 4.151576 5.265586 4.271812 3.847262 3.822941 2.514063 2.432699 1.405821 2.773997 0.000000 4.128993 2.397275 3.390609 4.999485 5.204016 3.854506 4.349832 2.496139 2.847360 1.427556 2.418475 0.000000 2.828899 3.650622 4.705690 5.157492 5.007585 4.339047 3.828911 2.843408 2.463933 2.413349 1.413257 1.376819 0.000000 5.502881 4.665228 5.344613 1.109278 2.177964 2.185739 2.782810 2.897244 3.135881 4.111352 4.399453 5.177246 5.278202 0.000000 6.536305 4.978155 5.473641 1.109850 2.178769 2.179120 3.488162 3.469550 3.951142 4.684321 5.352074 5.946031 6.205367 1.767512 0.000000 5.052199 5.283111 6.062959 2.177961 1.109165 2.774302 2.180699 3.204239 2.990341 4.527259 4.220602 5.436395 5.300287 3.100522 2.526153 0.000000 5.156478 6.202971 7.011211 2.175928 1.111070 3.482051 2.171961 3.940871 3.478219 5.369271 4.670578 6.226689 5.926187 2.527462 2.494621 1.762373 0.000000 6.226331 2.636623 3.053895 2.157259 3.459563 1.109717 3.947055 2.175276 3.396444 2.743151 4.547500 4.133773 4.847935 2.443425 2.519462 3.802401 4.308572 0.000000 5.953668 3.084299 3.606907 2.167914 2.839100 1.118078 3.520604 2.139638 3.144320 2.947816 4.366488 4.264140 4.819954 3.087145 2.436100 2.649017 3.814749 1.780585 0.000000 2.838766 5.717618 6.743877 3.462106 2.160144 3.886457 1.116317 3.344690 2.160719 4.513049 2.744175 4.828679 4.104885 3.838848 4.310472 2.393287 2.576028 4.917848 4.197751 0.000000 3.091554 5.576901 6.582546 2.943659 2.177615 3.643461 1.116696 3.201145 2.140831 4.414950 2.852975 4.820618 4.181200 2.780247 3.899699 3.074643 2.397394 4.426748 4.371048 1.772135 0.000000 4.980040 2.633572 3.371919 5.974039 6.267083 4.726065 5.444803 3.485507 3.942342 2.197208 3.417800 1.095066 2.152424 6.134801 6.870196 6.460124 7.302044 4.846145 5.059869 5.899382 5.895928 0.000000 2.916043 4.543826 5.533082 6.221174 5.982006 5.440067 4.695772 3.944279 3.453765 3.419427 2.181942 2.149622 1.101098 6.296266 7.282152 6.264246 6.846579 5.928340 5.901393 4.820263 4.945442 2.484830 0.000000 0.9260605 0.4074252 0.2865811 -10.10741 -10.09672 -10.08915 -10.06072 -10.04148 -10.02827 -10.02170 -1.29919 -1.02442 -0.96733 -0.91893 -0.89943 -0.84411 -0.84071 -0.79025 -0.73663 -0.73385 -0.68242 -0.67202 -0.66920 -0.63981 -0.60988 -0.60649 -0.59471 -0.57124 -0.55554 -0.54174 -0.53271 -0.51795 -0.50543 -0.50190 -0.49890 -0.47360 -0.45755 -0.42533 -0.42263 -0.41679 -0.39868 -0.39806 -0.38828 -0.30350 -0.30206 -0.21371 -0.19867 -0.17616 -0.09986 -0.08426 -0.07218 -0.05884 -0.05717 -0.04815 -0.03665 -0.01898 -0.01273 -0.00319 0.00144 0.00860 0.02021 0.02521 0.03927 0.04248 0.05146 0.06506 0.07344 0.08051 0.08263 0.09434 0.10503 0.11312 0.12024 0.14446 0.15516 0.15864 0.16609 0.17230 0.18118 0.18366 0.19568 0.19991 0.20584 0.21140 0.21852 0.22441 0.23404 0.24362 0.24614 0.25541 0.27300 0.27902 0.28641 0.31641 0.31903 0.32383 0.33537 0.34019 0.35751 0.37469 0.38376 0.38703 0.41835 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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 -14.36597 -14.33653 -10.16833 -10.13352 -10.11809 -10.10741 -10.09672 -10.08915 -10.06072 -10.04148 -10.02827 -10.02170 -1.29919 -1.02442 -0.96733 -0.91893 -0.89943 -0.84411 -0.84071 -0.79025 -0.73663 -0.73385 -0.68242 -0.67202 -0.66920 -0.63981 -0.60988 -0.60649 -0.59471 -0.57124 -0.55554 -0.54174 -0.53271 -0.51795 -0.50543 -0.50190 -0.49890 -0.47360 -0.45755 -0.42533 -0.42263 -0.41679 -0.39868 -0.39806 -0.38828 -0.30350 -0.30206 -0.21371 -0.19867 -0.17616 -0.09986 -0.08426 -0.07218 -0.05884 -0.05717 -0.04815 -0.03665 -0.01898 -0.01273 -0.00319 0.00144 0.00860 0.02021 0.02521 0.03927 0.04248 0.05146 0.06506 0.07344 0.08051 0.08263 0.09434 0.10503 0.11312 0.12024 0.14446 0.15516 0.15864 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1.521892 1.419709 0.000000 4.680957 1.371428 2.533097 3.887103 4.334507 2.571807 3.858467 1.443338 2.444403 0.000000 1.927416 4.126138 5.287796 4.336420 3.899822 3.866531 2.572823 2.445299 1.431888 2.754771 0.000000 4.178273 2.394593 3.436053 5.079840 5.266454 3.915454 4.421699 2.541150 2.900450 1.430938 2.434947 0.000000 2.862840 3.650227 4.757330 5.241276 5.072848 4.403430 3.901026 2.883949 2.513823 2.412013 1.423671 1.392677 0.000000 5.583554 4.677592 5.351052 1.106640 2.182135 2.185681 2.774567 2.926955 3.160429 4.167383 4.461028 5.265739 5.366061 0.000000 6.617678 4.965023 5.437992 1.103424 2.189643 2.170892 3.502104 3.486329 3.975583 4.720924 5.403935 6.006514 6.272428 1.777475 0.000000 5.090620 5.212653 5.998807 2.177910 1.107266 2.757210 2.185907 3.166148 2.967320 4.494842 4.221857 5.433542 5.304742 3.095810 2.533915 0.000000 5.230902 6.188218 6.999379 2.185812 1.103410 3.491474 2.169312 3.952863 3.493016 5.395090 4.724290 6.289928 5.992106 2.539999 2.513030 1.774025 0.000000 6.262657 2.606575 3.009381 2.185104 3.484907 1.108124 3.952797 2.169150 3.394164 2.754374 4.549537 4.149765 4.867161 2.458426 2.557807 3.804919 4.338637 0.000000 6.034147 3.036616 3.538130 2.175327 2.867800 1.111192 3.567638 2.148139 3.178750 2.962497 4.407779 4.297736 4.869047 3.084484 2.421579 2.654819 3.834297 1.775889 0.000000 2.849334 5.708465 6.766513 3.489115 2.185359 3.924408 1.105696 3.353390 2.152307 4.522833 2.759630 4.873904 4.137933 3.827561 4.342549 2.443424 2.579088 4.934360 4.278044 0.000000 3.202522 5.536694 6.562414 2.924903 2.186021 3.621817 1.109503 3.186579 2.142194 4.412195 2.920095 4.878660 4.254486 2.731832 3.886829 3.086792 2.417774 4.378296 4.374411 1.762627 0.000000 5.035929 2.642652 3.425754 6.045496 6.323010 4.776757 5.514891 3.524651 3.993483 2.204967 3.439044 1.093341 2.173958 6.218275 6.919904 6.448718 7.359648 4.852819 5.078902 5.946752 5.953540 0.000000 2.941326 4.546657 5.591067 6.296786 6.039185 5.495970 4.760764 3.976189 3.493529 3.414827 2.188112 2.158566 1.092670 6.378027 7.341382 6.261085 6.905867 5.939405 5.942951 4.844612 5.022569 2.511811 0.000000 0.9098475 0.4000895 0.2814137 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4564 LenP2D= 16126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.61D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -508.721242596144 -508.532543470078 0.188699126066 -508.759351195105 -0.226807725026 -505.440719081767 3.318632113338 -508.737742380959 -3.297023299192 -508.743454332757 -0.005711951798 -508.960835720276 -0.217381387519 -508.973524256563 -0.012688536287 -508.977765772002 -0.004241515439 -508.979119723624 -0.001353951621 -508.979435828245 -0.000316104621 -508.979615745364 -0.000179917119 -508.979631325502 -0.000015580138 -508.979633236720 -0.000001911218 -508.979633397980 -0.000000161260 -508.979633404834 -0.000000006853 -508.979633405455 -0.000000000621 -508.979633405487 -0.000000000032 -508.979633405497 -0.000000000010 -508.979633405 19 4.979819024175e+02 -2.601881826852e+03 8.750134220113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 402653184 MDV= 336709348 LenX= 336709348 LenY= 336686106 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.23977021e-01 -3.72083485e-01 2.47001874e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013404367 -0.005334966 -0.000525622 0.114388121 -0.027427275 -0.003093395 -0.110401479 0.029017198 0.002827162 -0.001435317 0.010928679 -0.003689837 0.007699667 0.009707496 0.003089076 -0.004523919 0.016265972 0.002703311 0.014813563 0.005796342 0.000839793 -0.005479098 0.000915824 0.001176599 0.001296580 0.010709549 -0.000122011 0.002588504 -0.009260655 -0.000741015 -0.007192346 -0.009182856 -0.000039424 -0.019822437 -0.003818481 0.000750936 0.008136846 -0.016405272 -0.000676078 0.000102078 -0.001849123 0.001285360 -0.000457981 -0.003912399 0.000656301 -0.002191672 -0.001054004 -0.001011709 -0.002588110 -0.003565109 0.000044738 -0.000710571 -0.003573663 0.001202372 0.000789392 -0.001286625 -0.003514670 -0.004592176 -0.001292082 -0.004828921 -0.002470435 -0.000778507 0.003611511 0.000518726 0.000334752 -0.000103247 -0.001872305 0.005065207 0.000158767 0.114388121 0.020582581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.988029022378 -508.988091778253 -0.000062755875 -508.988092638763 -0.000000860510 -508.988092404346 0.000000234417 -508.988093113725 -0.000000709379 -508.988093331933 -0.000000218208 -508.988093334623 -0.000000002690 -508.988093335166 -0.000000000543 -508.988093335186 -0.000000000020 -508.988093335186 0.000000000000 -508.988093335 10 4.975597021937e+02 -2.590039395163e+03 8.694104994048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 402653184 MDV= 336709348 LenX= 336709348 LenY= 336686106 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= 11476 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 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 -14.357893 -14.332715 -10.170857 -10.141220 -10.121643 -10.112255 -10.102853 -10.094471 -10.063335 -10.043997 -10.030290 -10.024560 -1.260958 -1.021344 -0.960551 -0.914793 -0.896221 -0.843444 -0.837318 -0.789490 -0.734715 -0.733970 -0.680623 -0.658623 -0.651584 -0.641083 -0.609822 -0.597836 -0.591981 -0.570501 -0.553665 -0.542356 -0.532343 -0.518128 -0.503987 -0.500050 -0.499199 -0.474668 -0.454650 -0.426570 -0.425668 -0.420502 -0.400485 -0.399585 -0.389380 -0.312185 -0.309865 -0.218116 -0.204103 -0.188440 -0.100028 -0.090245 -0.071928 -0.058765 -0.057606 -0.050634 -0.037408 -0.020863 -0.012759 -0.006735 -0.000849 0.007832 0.015388 0.023821 0.035121 0.041154 0.054284 0.060840 0.070932 0.078113 0.079065 0.089155 0.104846 0.112764 0.119171 0.144311 0.150684 0.157435 0.163197 0.167454 0.178605 0.180803 0.192360 0.195548 0.201505 0.203990 0.215586 0.218355 0.232758 0.233366 0.243968 0.256561 0.269519 0.274394 0.284789 0.308190 0.313184 0.321088 0.331759 0.340171 0.352587 0.363864 0.379058 0.386195 0.405552 0.421115 0.426092 0.443962 0.467421 0.478774 0.502705 0.537415 0.608971 0.625318 0.657467 0.674777 0.682765 0.752070 0.775730 0.802443 0.825018 0.845776 0.857782 0.918533 0.946576 0.966774 0.971447 0.998783 1.006243 1.021904 1.039929 1.059206 1.081375 1.145379 1.195237 1.230395 1.282148 1.310969 7.933228 22.107275 22.368284 22.384769 22.414460 22.471063 22.494596 22.517259 22.535100 22.547792 22.612763 31.042985 31.304231 22.039491 22.047563 15.953907 15.956174 15.954313 15.954241 15.954197 15.954115 15.956514 15.956202 15.957785 15.957688 2.475795 1.753698 1.414994 1.318223 1.170911 1.489171 1.476260 1.642534 1.482409 1.421886 1.498111 1.508476 1.619887 1.428262 1.654179 1.591370 1.662928 1.089111 1.204012 1.243996 0.961928 1.101249 1.244535 1.292173 1.319967 1.112705 1.098115 1.304511 1.326813 1.106829 1.051445 0.993043 1.078136 2.339126 1.944410 1.478830 1.857539 1.535281 2.307007 1.835125 0.666053 0.599891 0.503431 1.194223 0.780254 1.530939 1.224807 1.210674 1.073092 1.174853 1.376640 1.182712 1.243292 1.097703 1.389694 1.313164 1.374327 1.604301 1.339792 1.414913 1.302158 1.235621 1.383463 1.477183 1.510973 1.586361 1.365538 1.340010 1.615549 1.478070 1.736288 1.501500 1.753692 1.865168 1.445086 1.697317 1.712747 1.453620 1.718535 1.647870 2.143544 2.016253 1.718000 2.099629 1.723035 1.890466 1.798217 1.292333 1.658755 2.561069 2.105706 1.960626 2.572233 1.598354 2.464998 2.726283 2.919927 1.820737 2.076385 2.764022 2.478672 2.064803 2.197349 1.982881 2.532905 3.025442 2.947802 2.954262 3.030742 3.042747 3.064454 2.944642 2.708339 2.661788 2.711551 2.688869 2.685136 2.839234 3.072952 2.768548 3.718738 2.896751 3.529862 2.850611 2.861233 2.786015 3.533744 57.410554 57.406250 57.413935 57.406927 57.409883 57.401204 57.394844 57.382374 57.375594 57.383392 80.071974 80.063183 4.975597021937D+02 PT1185.500S 2017-10-14T02:52:09.000+02:00 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 Br N N C C C C C C C C C C H H H H H H H H H H 0.210993 0.037433 0.150968 -0.417423 -0.430353 -0.549060 -0.557013 0.173742 0.476528 0.253740 -0.457610 -0.377375 -0.135517 0.231575 0.251668 0.229484 0.254755 0.247010 0.270289 0.275830 0.276833 0.290248 0.293254 1.00000 -10.11225 -10.10285 -10.09447 -10.06333 -10.04400 -10.03029 -10.02456 -1.26096 -1.02134 -0.96055 -0.91479 -0.89622 -0.84344 -0.83732 -0.78949 -0.73471 -0.73397 -0.68062 -0.65862 -0.65158 -0.64108 -0.60982 -0.59784 -0.59198 -0.57050 -0.55366 -0.54236 -0.53234 -0.51813 -0.50399 -0.50005 -0.49920 -0.47467 -0.45465 -0.42657 -0.42567 -0.42050 -0.40049 -0.39959 -0.38938 -0.31218 -0.30986 -0.21812 -0.20410 -0.18844 -0.10003 -0.09024 -0.07193 -0.05876 -0.05761 -0.05063 -0.03741 -0.02086 -0.01276 -0.00674 -0.00085 0.00783 0.01539 0.02382 0.03512 0.04115 0.05428 0.06084 0.07093 0.07811 0.07907 0.08916 0.10485 0.11276 0.11917 0.14431 0.15068 0.15744 0.16320 0.16745 0.17861 0.18080 0.19236 0.19555 0.20150 0.20399 0.21559 0.21835 0.23276 0.23337 0.24397 0.25656 0.26952 0.27439 0.28479 0.30819 0.31318 0.32109 0.33176 0.34017 0.35259 0.36386 0.37906 0.38620 0.40555 0.42111 0.42609 0.44396 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.22090 0.80517 0.97347 1.34310 1.32041 0.17338 0.43897 0.49170 0.00613 0.01606 0.00781 1.15957 0.83045 0.90034 0.55120 1.03570 0.95955 0.98862 -0.03332 0.28847 0.30329 1.16079 0.82914 0.99333 0.89711 0.96027 0.72555 0.88620 0.10940 0.12350 0.17904 1.17426 0.81427 0.72162 0.64204 0.84585 0.90606 0.91558 0.04572 0.17936 0.16792 1.17426 0.81428 0.72099 0.64047 0.89475 0.86332 0.91246 0.13240 0.09921 0.16821 1.17423 0.81419 0.72142 0.67057 0.91845 0.83571 0.93162 0.17828 0.06220 0.22224 1.17423 0.81416 0.72183 0.67028 0.87939 0.86922 0.93883 0.13726 0.10350 0.23447 1.17446 0.81370 0.76199 0.47315 0.90073 0.91801 0.73298 -0.07726 -0.04490 0.19691 1.17441 0.81376 0.75720 0.43366 0.91391 0.90787 0.75001 -0.15503 -0.23140 0.18213 1.17425 0.81397 0.76174 0.33879 0.75129 0.95535 0.91690 -0.02928 -0.16936 0.21561 1.17458 0.81378 0.74873 0.78977 0.81688 0.93690 0.75080 0.01317 0.13151 0.26957 1.17439 0.81402 0.76082 0.57913 0.96142 0.89545 0.74981 0.15945 0.06641 0.20749 1.17439 0.81406 0.76023 0.52653 0.89788 0.96380 0.75406 -0.07407 0.12665 0.19161 0.51132 0.25799 0.51151 0.23569 0.51179 0.26275 0.51144 0.23345 0.50893 0.24501 0.50386 0.22617 0.50629 0.21800 0.50513 0.22018 0.50437 0.19963 0.50488 0.19640 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 Br N N C C C C C C C C C C H H H H H H H H H H 0.202892 0.016131 0.135673 -0.412687 -0.420361 -0.528909 -0.543182 0.150241 0.453487 0.270737 -0.445689 -0.368403 -0.135133 0.230685 0.252794 0.225462 0.255116 0.246060 0.269975 0.275706 0.274693 0.295996 0.298714 1.00000 -8.15883770e-01 -4.00269649e-01 1.93492898e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0738 -1.0174 0.0492 2.3104 -57.2942 -59.3499 -82.5312 2.6048 -0.5061 0.2617 9.0976 7.0419 -16.1394 2.6048 -0.5061 0.2617 -88.6192 21.5973 3.8180 -27.5037 -5.1539 0.3346 -32.9706 19.2894 0.6883 0.4070 -1903.7713 -1434.4778 -127.2655 124.0136 10.3301 155.8020 -6.4349 12.2647 -9.2212 -540.7971 -369.5596 -302.1186 -2.5733 0.9910 49.3878 0 -508.9880933 4.904E-9 6.363E-5 6.763816,5.2354663,-11.9992823,1.936605,-0.3762446,0.1945758 C01 [X(C10H10Br1N2)] -0.8763105 -0.596147 0.0206332 @ -0.000008877 0.000011694 0.000019840 -0.000201005 -0.000016755 0.000043473 0.000069659 -0.000012582 -0.000022319 0.000079171 0.000026678 0.000009026 -0.000051016 0.000085098 -0.000009054 0.000057775 0.000034360 0.000029199 -0.000021751 0.000033266 0.000003216 -0.000181035 -0.000031917 -0.000000135 -0.000007534 0.000014537 0.000019927 0.000328751 0.000061993 -0.000011345 0.000122766 -0.000072320 -0.000092189 -0.000151063 -0.000026072 -0.000004679 -0.000015943 -0.000010549 0.000026838 -0.000011665 -0.000008293 -0.000001512 -0.000032755 -0.000022571 0.000013275 -0.000004381 -0.000007480 -0.000002421 -0.000006325 -0.000023595 -0.000016764 -0.000022851 -0.000014530 -0.000008590 -0.000013269 -0.000009241 -0.000023246 0.000006313 -0.000003539 -0.000004780 0.000012002 -0.000001873 0.000015560 0.000032522 -0.000011710 0.000003651 0.000020512 0.000005400 0.000013029 228.0243999999999 AuxInfo=1/0/N:5,4,7,6,13,12,9,8,11,10,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:23BrN2N1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s8;s1s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000184376 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.0243999999999 1 1 AuxInfo=1/0/N:5,4,7,6,13,12,9,8,11,10,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:23BrN2N1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s8;s1s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11613.inp" -scrdir="/scratch/" chk=000184376-Freq.chk nprocshared=4 mem=3GB #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 000184376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000405 0.000094 0.011853 0.003828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.0811098053 151 347 151 45 45 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 23 23 23 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 0 228.0243999999999 AuxInfo=1/0/N:5,4,7,6,13,12,9,8,11,10,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:23BrN2N1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s8;s1s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.051901 0.000000 7.213375 1.161673 0.000000 5.566166 4.364363 5.030656 0.000000 4.729474 5.133189 5.972739 1.539960 0.000000 5.495967 2.864288 3.532594 1.544418 2.526041 0.000000 3.205532 4.974291 6.001667 2.537935 1.542642 3.014366 0.000000 4.233986 2.417137 3.458665 2.555871 2.899203 1.520995 2.558113 0.000000 2.920804 3.691546 4.800519 2.917559 2.570471 2.577631 1.521892 1.419709 0.000000 4.680956 1.371428 2.533097 3.887103 4.334507 2.571808 3.858467 1.443338 2.444403 0.000000 1.927415 4.126138 5.287797 4.336421 3.899822 3.866532 2.572823 2.445299 1.431888 2.754771 0.000000 4.178273 2.394593 3.436053 5.079839 5.266454 3.915454 4.421698 2.541149 2.900449 1.430938 2.434947 0.000000 2.862839 3.650227 4.757330 5.241275 5.072847 4.403430 3.901026 2.883949 2.513822 2.412013 1.423671 1.392677 0.000000 5.583553 4.677593 5.351052 1.106640 2.182135 2.185681 2.774567 2.926955 3.160429 4.167383 4.461028 5.265738 5.366061 0.000000 6.617677 4.965024 5.437993 1.103425 2.189642 2.170891 3.502104 3.486329 3.975583 4.720924 5.403936 6.006514 6.272428 1.777476 0.000000 5.090620 5.212653 5.998807 2.177910 1.107266 2.757209 2.185907 3.166147 2.967320 4.494841 4.221858 5.433542 5.304742 3.095811 2.533915 0.000000 5.230902 6.188218 6.999379 2.185812 1.103410 3.491473 2.169312 3.952863 3.493016 5.395089 4.724290 6.289928 5.992106 2.539999 2.513029 1.774025 0.000000 6.262657 2.606576 3.009382 2.185104 3.484906 1.108124 3.952796 2.169151 3.394164 2.754374 4.549537 4.149765 4.867161 2.458426 2.557807 3.804918 4.338636 0.000000 6.034147 3.036616 3.538130 2.175328 2.867800 1.111192 3.567638 2.148139 3.178751 2.962497 4.407780 4.297736 4.869047 3.084485 2.421579 2.654819 3.834297 1.775889 0.000000 2.849333 5.708465 6.766513 3.489115 2.185359 3.924408 1.105696 3.353389 2.152307 4.522832 2.759630 4.873903 4.137932 3.827561 4.342549 2.443424 2.579088 4.934359 4.278044 0.000000 3.202522 5.536695 6.562414 2.924902 2.186020 3.621816 1.109503 3.186579 2.142194 4.412195 2.920095 4.878659 4.254485 2.731832 3.886829 3.086792 2.417774 4.378297 4.374411 1.762626 0.000000 5.035929 2.642652 3.425754 6.045496 6.323010 4.776758 5.514891 3.524651 3.993483 2.204967 3.439044 1.093341 2.173958 6.218275 6.919903 6.448718 7.359648 4.852819 5.078902 5.946752 5.953540 0.000000 2.941326 4.546657 5.591067 6.296787 6.039185 5.495971 4.760765 3.976189 3.493529 3.414827 2.188112 2.158567 1.092670 6.378027 7.341382 6.261085 6.905867 5.939406 5.942951 4.844612 5.022569 2.511811 0.000000 C10H10BrN2(1+) 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 0 228.0243999999999 AuxInfo=1/0/N:5,4,7,6,13,12,9,8,11,10,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2/rA:23BrN2N1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7s8;s2s8;s1s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9098475 0.4000895 0.2814138 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= 4753 NPrTT= 23941 LenC2= 4564 LenP2D= 16126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.61D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -508.732409812948 -508.558230312849 0.174179500099 -508.769968082173 -0.211737769324 -505.215520692389 3.554447389784 -508.671653743436 -3.456133051046 -508.824541086048 -0.152887342613 -508.955056430182 -0.130515344134 -508.980455133721 -0.025398703539 -508.986516996391 -0.006061862670 -508.987445090422 -0.000928094031 -508.987950152265 -0.000505061843 -508.988061324053 -0.000111171788 -508.988109610800 -0.000048286747 -508.988111701592 -0.000002090792 -508.988112015162 -0.000000313570 -508.988112030078 -0.000000014917 -508.988112032861 -0.000000002783 -508.988112033358 -0.000000000496 -508.988112033377 -0.000000000020 -508.988112033378 0.000000000000 -508.988112033 20 4.975595771555e+02 -2.590038953712e+03 8.694101547177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 402653184 MDV= 336709100 LenX= 336709100 LenY= 336685858 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617867. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.62D-15 1.39D-09 XBig12= 1.58D+03 3.44D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.62D-15 1.39D-09 XBig12= 6.19D+02 4.38D+00. 69 vectors produced by pass 2 Test12= 6.62D-15 1.39D-09 XBig12= 7.44D+00 6.73D-01. 69 vectors produced by pass 3 Test12= 6.62D-15 1.39D-09 XBig12= 6.35D-03 1.82D-02. 43 vectors produced by pass 4 Test12= 6.62D-15 1.39D-09 XBig12= 9.46D-07 8.67D-05. 7 vectors produced by pass 5 Test12= 6.62D-15 1.39D-09 XBig12= 1.23D-10 1.48D-06. 1 vectors produced by pass 6 Test12= 6.62D-15 1.39D-09 XBig12= 1.46D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.643 -19.147 142.621 -0.857 0.070 64.994 712.269 -96.656 262.381 -5.112 0.424 105.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1030.500S 2017-10-14T02:56:31.000+02:00 -14.35790 -14.33272 -10.17086 -10.14123 -10.12165 -10.11226 -10.10286 -10.09448 -10.06333 -10.04401 -10.03029 -10.02456 -1.26096 -1.02135 -0.96056 -0.91480 -0.89623 -0.84345 -0.83732 -0.78950 -0.73472 -0.73397 -0.68063 -0.65863 -0.65159 -0.64108 -0.60982 -0.59784 -0.59198 -0.57050 -0.55367 -0.54236 -0.53234 -0.51813 -0.50399 -0.50006 -0.49920 -0.47467 -0.45466 -0.42657 -0.42567 -0.42050 -0.40050 -0.39960 -0.38939 -0.31219 -0.30987 -0.21812 -0.20411 -0.18845 -0.10003 -0.09024 -0.07192 -0.05878 -0.05759 -0.05064 -0.03742 -0.02087 -0.01277 -0.00673 -0.00085 0.00782 0.01539 0.02382 0.03512 0.04116 0.05428 0.06084 0.07093 0.07811 0.07906 0.08915 0.10486 0.11276 0.11918 0.14431 0.15069 0.15743 0.16319 0.16745 0.17861 0.18080 0.19238 0.19554 0.20152 0.20399 0.21560 0.21836 0.23277 0.23338 0.24396 0.25656 0.26954 0.27441 0.28482 0.30820 0.31323 0.32111 0.33175 0.34020 0.35261 0.36386 0.37910 0.38619 0.40555 0.42109 0.42610 0.44396 0.46742 0.47879 0.50271 0.53742 0.60899 0.62529 0.65745 0.67479 0.68277 0.75207 0.77572 0.80244 0.82501 0.84577 0.85777 0.91853 0.94657 0.96678 0.97146 0.99880 1.00625 1.02191 1.03989 1.05921 1.08136 1.14538 1.19521 1.23039 1.28215 1.31098 7.93311 22.10727 22.36828 22.38476 22.41446 22.47106 22.49459 22.51725 22.53510 22.54779 22.61276 31.04298 31.30423 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 Br N N C C C C C C C C C C H H H H H H H H H H 0.202844 0.016149 0.135641 -0.412704 -0.420202 -0.529001 -0.543174 0.150370 0.453300 0.270744 -0.445688 -0.368342 -0.135077 0.230701 0.252776 0.225423 0.255083 0.246070 0.269986 0.275704 0.274697 0.295991 0.298711 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C C C C C C 0.202844 0.016149 0.135641 0.070773 0.060304 -0.012945 0.007227 0.150370 0.453300 0.270744 -0.445688 -0.072352 0.163633 1.00000 2.11958777e+00 -7.98265518e-01 -3.39580612e-02 2.35642685e+02 -1.91471854e+01 1.42621365e+02 -8.56871770e-01 6.99120172e-02 6.49942660e+01 -6.9613 -0.0003 -0.0002 0.0002 3.1013 9.1185 69.3907 87.4875 98.1955 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 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