Gaussian 09 GINC-KIMIK2075 CBGUSER 000229979 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.06589999999983 0 1 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28BrNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s3;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12096.inp" -scrdir="/scratch/" chk=000229979.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 000229979 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 79 14 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 7 10 12 8 11 19 9 10 8 15 9 15 8 9 20 13 14 21 22 23 16 24 17 25 26 18 27 18 28 1.9078 1.403 1.4042 1.4636 1.401 1.4307 1.0198 1.3962 1.3533 1.3565 1.3874 1.3765 1.3416 1.4321 1.4583 1.0841 1.4142 1.4056 1.1066 1.1074 1.1064 1.3942 1.0872 1.3956 1.0952 1.104 1.3974 1.0917 1.3971 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 11 9 8 9 2 2 8 3 3 5 4 4 6 2 2 4 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 12 12 11 19 19 10 15 15 8 9 9 5 7 7 6 7 7 4 20 20 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 18 27 27 18 28 28 16 17 17 107.0345 126.9594 125.9799 127.5445 116.3071 115.4281 106.0224 119.2471 115.1223 137.2169 105.1444 117.6383 120.8815 120.3381 118.7804 128.2772 109.4755 122.2466 112.322 123.1551 124.5228 116.08 123.7195 120.1449 110.7829 111.1499 111.1659 107.0337 107.1972 109.3454 119.827 120.996 119.1755 119.635 121.0164 119.3467 126.9577 114.8986 118.1425 119.4479 119.8279 120.7239 119.7824 119.5199 120.6977 119.3306 119.5071 121.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 7 7 12 12 7 7 7 10 10 10 11 11 19 19 8 8 19 19 10 10 9 9 15 15 8 8 15 15 9 9 2 2 9 9 2 2 8 8 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 13 13 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 9 9 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 4 20 4 20 21 22 23 21 22 23 5 7 5 7 13 14 13 14 6 7 2 20 3 7 6 26 4 7 5 26 3 5 3 5 4 6 4 6 16 24 16 24 17 25 17 25 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 16 -179.9203 -0.155 -1.7054 178.0599 -0.0631 -179.9457 -178.3004 1.817 -174.0587 -55.1918 66.8592 3.832 122.6989 -115.2501 -1.2011 178.7172 168.5599 -11.5219 161.5328 -21.1838 -8.3049 168.9785 179.3339 -0.3559 0.2622 -179.8571 -179.4854 0.5951 0.2463 179.8571 -179.3184 0.3358 -0.708 179.6923 -1.0669 178.8531 179.1889 -0.8911 0.3192 -179.3928 -179.8608 0.4272 177.3295 -3.1192 -0.0577 179.4937 -177.2942 3.2159 -0.1159 -179.6058 0.097 179.9208 -179.4625 0.3613 0.2483 -179.7998 179.7467 -0.3013 -179.9889 0.0369 0.1889 -179.7853 179.8144 -0.2115 -0.137 179.8371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 41721 LenC2= 7335 LenP2D= 24376. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.59D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00754 0.01291 0.01454 0.01531 0.01618 0.01649 0.01753 0.01756 0.01855 0.01903 0.01950 0.01985 0.02041 0.02044 0.02112 0.02124 0.02133 0.02138 0.02151 0.02184 0.02290 0.04814 0.07155 0.07496 0.15034 0.15982 0.15997 0.16000 0.16000 0.16000 0.16012 0.16022 0.16078 0.16082 0.18283 0.21894 0.22125 0.23085 0.23218 0.23733 0.24428 0.24707 0.24974 0.24999 0.25003 0.25034 0.27712 0.32873 0.32957 0.32984 0.33297 0.33822 0.34190 0.34521 0.34677 0.35112 0.35569 0.36649 0.37990 0.39727 0.40709 0.41282 0.41711 0.42489 0.43984 0.44348 0.44633 0.45201 0.46044 0.46149 0.46325 0.47887 0.50096 0.51288 0.53482 0.54248 0.62321 RFO step: Lambda=-3.56803105D-07. 1 2 3 0.00138191 0.00000118 0.00000000 0.00000121 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.71158 2.65980 2.65295 2.77303 2.63570 2.68603 1.92807 2.65880 2.53179 2.57866 2.59836 2.59117 2.55912 2.70443 2.71689 2.05803 2.68995 2.68525 2.08232 2.08933 2.08939 2.66108 2.07496 2.66676 2.06098 2.06711 2.66530 2.06642 2.66215 2.06690 1.84655 2.25109 2.18555 2.27923 2.01667 1.98728 1.82243 2.07821 1.97716 2.37927 1.83897 2.06494 2.10124 2.12638 2.05557 2.20083 1.92688 2.15548 1.98994 2.11608 2.17717 2.03475 2.16884 2.07959 1.89828 1.94366 1.94465 1.87630 1.87786 1.92045 2.11137 2.09852 2.07330 2.09163 2.07565 2.11590 2.23501 2.01219 2.03598 2.07775 2.09838 2.10706 2.09674 2.08487 2.10158 2.08433 2.08956 2.10929 3.13954 -0.00049 -0.00360 3.13956 0.00056 3.14114 -3.13956 0.00101 -3.12659 -1.06199 1.08949 0.01318 2.07779 -2.05392 -0.00475 3.13935 3.13608 -0.00301 -3.14012 0.00190 0.00223 -3.13894 3.14088 0.00003 -0.00036 -3.14090 -3.13745 0.00173 0.00055 -3.14099 -3.14087 -0.00012 -0.00137 3.14018 -0.00372 3.14031 3.13616 -0.00299 0.00030 -3.14057 -3.14007 0.00225 -3.14078 0.00066 0.00041 -3.14133 3.14094 -0.00131 -0.00022 3.14071 -0.00021 -3.14151 3.14153 0.00023 -0.00018 -3.14138 -3.14109 0.00089 3.14118 -0.00019 -0.00071 3.14111 -3.14098 0.00038 0.00022 3.14159 0.00009 0.00013 -0.00006 0.00003 0.00000 -0.00010 0.00002 0.00006 0.00002 -0.00001 0.00007 0.00010 -0.00004 -0.00001 -0.00013 0.00003 0.00003 0.00008 -0.00001 -0.00003 -0.00001 0.00002 0.00005 0.00006 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00008 -0.00004 -0.00004 0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00006 0.00000 0.00006 0.00001 0.00005 -0.00005 -0.00003 -0.00003 -0.00002 0.00006 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00004 -0.00014 -0.00003 0.00010 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00004 0.00003 -0.00006 -0.00006 -0.00014 0.00006 0.00005 0.00011 -0.00002 -0.00004 -0.00001 0.00007 0.00008 0.00010 -0.00007 -0.00007 0.00011 0.00005 0.00011 0.00004 0.00004 0.00000 -0.00004 0.00028 -0.00007 -0.00022 0.00016 0.00007 0.00000 -0.00003 0.00006 -0.00003 0.00019 -0.00018 -0.00001 0.00004 -0.00012 0.00008 -0.00013 0.00002 0.00012 -0.00012 0.00017 -0.00005 -0.00007 -0.00006 -0.00003 0.00011 0.00001 0.00003 0.00006 -0.00002 -0.00003 0.00002 0.00007 -0.00010 -0.00010 0.00001 0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00005 -0.00007 -0.00001 -0.00013 0.00000 0.00002 0.00005 0.00008 0.00014 0.00020 0.00018 0.00007 0.00013 0.00011 0.00033 0.00019 -0.00037 -0.00051 -0.00077 -0.00104 -0.00008 -0.00035 -0.00004 -0.00012 0.00007 0.00005 0.00001 0.00014 -0.00004 -0.00023 0.00006 0.00014 -0.00010 0.00009 -0.00010 -0.00023 0.00003 -0.00010 0.00012 0.00005 0.00003 -0.00005 -0.00049 -0.00034 -0.00024 -0.00009 0.00045 0.00104 0.00017 0.00076 0.00016 0.00012 0.00001 -0.00002 -0.00003 0.00009 -0.00064 -0.00051 -0.00020 -0.00001 -0.00016 0.00002 0.00014 -0.00005 0.00001 -0.00018 0.00024 0.00010 -0.00006 0.00013 -0.00003 -0.00023 0.00002 -0.00012 0.00002 -0.00021 0.00025 0.00013 -0.00019 0.00010 -0.00010 0.00001 0.00004 0.00002 -0.00001 -0.00005 -0.00001 -0.00002 0.00009 0.00009 -0.00001 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00003 0.00003 -0.00006 -0.00004 0.00001 0.00003 -0.00005 -0.00012 0.00007 0.00012 -0.00011 -0.00001 -0.00011 0.00000 0.00012 -0.00006 0.00014 -0.00008 -0.00001 -0.00002 0.00003 0.00017 -0.00003 -0.00015 -0.00009 0.00000 -0.00014 0.00041 -0.00024 0.00007 0.00016 -0.00007 -0.00009 0.00003 0.00003 -0.00006 0.00003 -0.00019 0.00016 -0.00008 0.00007 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00129 0.00048 0.00134 0.00053 -0.00092 0.00011 -0.00097 0.00006 -0.00340 -0.00295 -0.00297 -0.00334 -0.00289 -0.00291 0.00095 -0.00115 0.00095 -0.00116 -0.00080 -0.00089 -0.00080 -0.00089 -0.00089 -0.00058 0.00093 -0.00014 -0.00161 0.00042 -0.00031 -0.00026 0.00075 0.00041 -0.00012 -0.00016 0.00102 -0.00104 0.00191 -0.00015 0.00006 0.00035 -0.00058 -0.00029 0.00002 -0.00019 0.00010 -0.00011 0.00003 0.00027 -0.00006 0.00017 -0.00015 -0.00017 0.00007 0.00004 0.00007 -0.00029 -0.00018 -0.00054 0.00027 0.00015 0.00029 0.00017 -0.00023 -0.00011 0.00013 0.00025 0.00042 0.00014 -0.00020 0.00010 0.00007 -0.00022 0.00004 -0.00017 0.00003 -0.00020 0.00029 0.00016 -0.00025 0.00004 -0.00024 0.00007 0.00009 0.00013 -0.00003 -0.00009 -0.00002 0.00005 0.00016 0.00019 -0.00008 -0.00008 0.00014 0.00003 0.00006 0.00003 0.00007 0.00003 -0.00009 0.00024 -0.00005 -0.00019 0.00011 -0.00005 0.00007 0.00010 -0.00005 -0.00005 0.00008 -0.00018 0.00011 -0.00002 0.00002 0.00000 -0.00014 -0.00001 0.00015 0.00006 0.00014 -0.00020 -0.00015 -0.00006 -0.00017 0.00052 -0.00022 0.00010 0.00022 -0.00009 -0.00013 0.00006 0.00010 -0.00016 -0.00008 -0.00017 0.00025 -0.00008 0.00005 0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00005 -0.00004 0.00134 0.00041 0.00133 0.00040 -0.00092 0.00013 -0.00091 0.00014 -0.00326 -0.00275 -0.00279 -0.00327 -0.00276 -0.00280 0.00128 -0.00096 0.00058 -0.00167 -0.00157 -0.00193 -0.00088 -0.00123 -0.00093 -0.00070 0.00100 -0.00009 -0.00160 0.00055 -0.00034 -0.00049 0.00080 0.00055 -0.00022 -0.00007 0.00092 -0.00127 0.00194 -0.00024 0.00017 0.00039 -0.00056 -0.00034 -0.00047 -0.00054 -0.00013 -0.00020 0.00047 0.00130 0.00011 0.00094 0.00001 -0.00005 0.00008 0.00002 0.00003 -0.00020 -0.00082 -0.00105 0.00007 0.00013 0.00013 0.00019 -0.00009 -0.00016 0.00014 0.00008 3.71201 2.65995 2.65275 2.77313 2.63577 2.68581 1.92811 2.65863 2.53182 2.57846 2.59865 2.59133 2.55887 2.70447 2.71666 2.05810 2.69004 2.68537 2.08229 2.08924 2.08937 2.66113 2.07512 2.66695 2.06090 2.06703 2.66544 2.06645 2.66221 2.06693 1.84662 2.25111 2.18545 2.27947 2.01662 1.98709 1.82254 2.07815 1.97723 2.37937 1.83892 2.06490 2.10131 2.12620 2.05568 2.20081 1.92690 2.15548 1.98979 2.11607 2.17732 2.03481 2.16898 2.07940 1.89813 1.94360 1.94448 1.87682 1.87764 1.92054 2.11159 2.09842 2.07317 2.09169 2.07575 2.11574 2.23494 2.01201 2.03624 2.07767 2.09843 2.10708 2.09677 2.08483 2.10158 2.08433 2.08961 2.10925 3.14088 -0.00008 -0.00226 3.13996 -0.00036 3.14127 -3.14048 0.00115 -3.12985 -1.06474 1.08670 0.00991 2.07503 -2.05672 -0.00347 3.13839 3.13666 -0.00467 3.14150 -0.00003 0.00135 -3.14018 3.13995 -0.00067 0.00064 -3.14099 -3.13905 0.00229 0.00021 -3.14149 -3.14007 0.00043 -0.00159 3.14011 -0.00280 3.13905 3.13810 -0.00323 0.00047 -3.14018 -3.14063 0.00191 -3.14125 0.00013 0.00028 -3.14153 3.14142 -0.00001 -0.00011 -3.14154 -0.00020 -3.14156 -3.14158 0.00025 -0.00014 -3.14158 3.14128 -0.00015 3.14125 -0.00006 -0.00058 3.14130 -3.14107 0.00023 0.00036 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000034 0.007712 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.652359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 7 10 12 8 11 19 9 10 8 15 9 15 8 9 20 13 14 21 22 23 16 24 17 25 26 18 27 18 28 1.9641 1.4075 1.4039 1.4674 1.3948 1.4214 1.0203 1.407 1.3398 1.3646 1.375 1.3712 1.3542 1.4311 1.4377 1.0891 1.4235 1.421 1.1019 1.1056 1.1057 1.4082 1.098 1.4112 1.0906 1.0939 1.4104 1.0935 1.4087 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 10 8 8 11 9 8 9 2 2 8 3 3 5 4 4 6 2 2 4 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 12 12 11 19 19 10 15 15 8 9 9 5 7 7 6 7 7 4 20 20 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 18 27 27 18 28 28 16 17 17 105.7997 128.9777 125.2226 130.5903 115.5469 113.8628 104.4178 119.0724 113.2828 136.322 105.3655 118.3124 120.392 121.8325 117.7753 126.098 110.402 123.4999 114.015 121.2425 124.7424 116.5825 124.2656 119.1519 108.7637 111.3637 111.4201 107.5042 107.5933 110.0335 120.9725 120.2362 118.7913 119.8418 118.9258 121.2324 128.0569 115.2899 116.6533 119.0463 120.2283 120.7254 120.1343 119.4541 120.4116 119.4235 119.7232 120.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 12 12 7 7 12 12 7 7 7 10 10 10 11 11 19 19 8 8 19 19 10 10 9 9 15 15 8 8 15 15 9 9 2 2 9 9 2 2 8 8 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 13 13 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 9 9 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 4 20 4 20 21 22 23 21 22 23 5 7 5 7 13 14 13 14 6 7 2 20 3 7 6 26 4 7 5 26 3 5 3 5 4 6 4 6 16 24 16 24 17 25 17 25 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 179.8824 -0.028 -0.206 179.8835 0.0321 179.9739 -179.8837 0.0581 -179.1404 -60.8473 62.4231 0.7554 119.0485 -117.6811 -0.2722 179.8714 179.6842 -0.1722 180.0846 0.1087 0.1277 -179.8483 179.9589 0.0016 -0.0209 -179.9604 -179.7629 0.0992 0.0316 -179.9657 -179.9587 -0.0066 -0.0785 179.9188 -0.2132 179.9268 179.6887 -0.1713 0.0172 -179.9415 -179.9126 0.1288 -179.9535 0.038 0.0238 -179.9847 179.9629 -0.0753 -0.0125 -180.0507 -0.0122 -179.9954 -180.0038 0.013 -0.01 -179.9878 180.0291 0.0513 179.9764 -0.0108 -0.0405 179.9723 -179.9652 0.022 0.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.06589999999983 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28BrNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s3;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.286705 0.000000 6.119660 3.179864 0.000000 10.773427 2.290600 4.788304 0.000000 7.019966 3.780165 2.398738 4.144819 0.000000 9.460837 3.590566 4.259917 2.495013 2.441942 0.000000 8.482413 1.402987 2.457789 2.330960 2.400323 2.482602 0.000000 7.117217 2.639793 1.401047 3.657890 1.356496 2.858963 1.432095 0.000000 9.547574 2.272414 3.766437 1.396169 2.763634 1.376509 1.458250 2.472835 0.000000 10.604969 1.404241 4.487719 1.353294 4.560658 3.542236 2.257112 3.683943 2.196293 0.000000 4.692423 4.609297 1.430709 6.141573 2.969375 5.249237 3.820390 2.540243 5.012553 5.913815 0.000000 9.033850 1.463633 3.251266 3.694884 4.662870 4.972483 2.565126 3.340008 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4.427684 3.907161 4.498035 4.699568 0.000000 11.477965 2.193678 5.373265 2.160902 5.635511 4.555517 3.295021 4.702007 3.245374 1.084074 6.802953 2.870583 7.506486 7.694333 5.515946 8.894250 9.052969 9.575122 4.988763 0.000000 10.034628 2.125157 4.352811 4.001789 5.689033 5.704410 3.453075 4.395857 4.361022 2.684198 5.634849 1.106634 5.932217 6.806621 6.173167 7.283952 8.009761 8.206447 3.583630 2.554652 0.000000 8.466936 2.130300 2.996250 4.313373 4.654539 5.292042 2.885835 3.340282 4.138064 3.294291 4.157119 1.107402 4.506937 5.283993 5.415332 5.818259 6.436991 6.652372 2.282224 3.665428 1.780155 0.000000 8.643457 2.129724 3.129682 4.306238 4.786474 5.364565 2.956047 3.462384 4.183952 3.252996 4.309776 1.106392 4.477319 5.592750 5.525535 5.840140 6.729680 6.823923 2.248439 3.580874 1.781219 1.806151 0.000000 5.009598 5.082633 2.627537 7.080668 4.837806 6.817825 4.844045 3.990909 6.239657 6.473076 2.182958 4.425881 1.087154 3.434087 6.166107 2.145583 3.892928 3.392644 2.293713 7.129789 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3.706540 2.549617 4.587154 0.000000 4.244019 5.332701 2.420199 7.187376 4.413274 6.610233 4.863840 3.772951 6.177941 6.716230 1.423460 4.915592 0.000000 4.256370 5.592369 2.512738 6.770321 2.930139 5.383410 4.555554 3.131045 5.470915 6.769197 1.420971 5.820115 2.452757 0.000000 8.440973 4.066404 3.644405 3.626393 1.374995 1.354229 2.700381 2.361372 2.276414 4.404554 4.385056 5.279174 5.780287 4.220368 0.000000 2.927227 6.733933 3.727582 8.530903 5.414853 7.753264 6.196451 5.004930 7.455667 8.111063 2.464214 6.309083 1.408184 2.840540 6.786388 0.000000 2.930175 6.939029 3.781625 8.181348 4.287935 6.735826 5.954567 4.535912 6.879183 8.153511 2.450768 7.034028 2.816657 1.411187 5.515381 2.451895 0.000000 1.964086 7.419915 4.244461 8.956407 5.350752 7.794627 6.644191 5.299736 7.744865 8.734976 2.825539 7.234801 2.429163 2.443787 6.662117 1.410413 1.408749 0.000000 6.638030 2.844572 1.020292 4.831610 3.282690 4.810765 2.606371 2.052736 4.029899 4.238397 2.057840 2.544614 2.494391 3.373450 4.413155 3.900950 4.508364 4.709136 0.000000 11.552696 2.177822 5.369276 2.155005 5.615083 4.526812 3.279488 4.682359 3.230492 1.089060 6.787391 2.827773 7.462185 7.738841 5.484622 8.869449 9.102330 9.595424 4.968603 0.000000 10.157995 2.099480 4.411125 3.948911 5.696977 5.666503 3.449329 4.405496 4.316917 2.633643 5.674267 1.101919 5.916949 6.921000 6.145120 7.289901 8.123987 8.277203 3.621457 2.457690 0.000000 8.662327 2.134900 3.135670 4.322116 4.768709 5.354712 2.958506 3.442595 4.170396 3.271694 4.274702 1.105626 4.468624 5.550771 5.493703 5.824516 6.687705 6.796872 2.309600 3.584619 1.780312 0.000000 8.682465 2.135622 3.153772 4.319547 4.786357 5.363195 2.968596 3.459727 4.175647 3.264772 4.294972 1.105658 4.486060 5.572939 5.507669 5.842340 6.710047 6.817372 2.321776 3.571613 1.781352 1.811748 0.000000 5.089814 5.018246 2.632267 7.084523 4.930516 6.893027 4.846022 4.020276 6.249859 6.422037 2.192266 4.323846 1.098022 3.451922 6.246725 2.162872 3.914621 3.419527 2.254423 7.040536 5.229044 3.834251 3.847405 0.000000 5.115614 5.474557 2.757564 6.291219 2.201634 4.603795 4.256923 2.852898 4.920712 6.497861 2.169741 5.973623 3.436500 1.090625 3.343258 3.931066 2.185626 3.439459 3.752456 7.530594 7.066630 5.806514 5.829107 4.348238 0.000000 8.573805 5.158704 4.484287 4.541751 2.090985 2.087945 3.793556 3.322122 3.271429 5.434354 4.985062 6.366704 6.407900 4.515194 1.093867 7.261652 5.658765 6.930205 5.341798 6.501710 7.238975 6.549985 6.565118 7.002420 3.493810 0.000000 3.033535 7.419610 4.594425 9.350596 6.449792 8.740172 7.034128 5.934053 8.351883 8.818245 3.454186 6.809898 2.174670 3.934039 7.824565 1.093500 3.444480 2.181970 4.581276 9.496235 7.710061 6.277844 6.293276 2.487595 5.024553 8.335537 0.000000 3.033597 7.751253 4.675089 8.783143 4.715932 7.092207 6.657035 5.226211 7.426697 8.891345 3.439308 7.974002 3.910412 2.169263 5.790908 3.442854 1.093755 2.177345 5.484433 9.883292 9.072474 7.656118 7.679241 5.008371 2.514593 5.726129 4.348812 0.000000 1.0688662 0.1105516 0.1002550 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 41721 LenC2= 7321 LenP2D= 24298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.63D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -749.207818196216 -749.175034013826 0.032784182390 -749.353812201556 -0.178778187731 -749.397258096348 -0.043445894792 -749.431270024378 -0.034011928030 -749.433719593105 -0.002449568727 -749.434075903388 -0.000356310283 -749.434127530609 -0.000051627221 -749.434134281855 -0.000006751246 -749.434134539042 -0.000000257186 -749.434134584482 -0.000000045441 -749.434134588807 -0.000000004325 -749.434134589482 -0.000000000674 -749.434134589544 -0.000000000062 -749.434134589500 0.000000000044 -749.434134589 15 7.372784373797e+02 -4.066518657535e+03 1.415269447195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 402653184 MDV= 196435513 LenX= 196435513 LenY= 196394671 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.47351181e-01 2.95877950e+00 8.17772876e-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 35 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020896521 -0.002761385 0.000201013 0.000900324 0.004368127 0.001361305 0.004321255 -0.011354297 -0.002315153 -0.009312573 0.005771109 0.000612713 -0.003005113 -0.007291922 0.000806323 -0.014702279 0.000729855 0.000319002 -0.012684815 -0.014247778 -0.000870742 -0.001729532 0.011408697 0.001336160 0.018476042 0.010529834 -0.000289622 0.007790644 -0.021466559 -0.001314904 -0.018084657 0.011517703 -0.000710732 0.001990100 0.006725808 0.001257801 -0.002463857 -0.002914478 0.001042374 -0.007647523 -0.012352432 0.005331416 0.011949267 0.004137478 -0.000255050 0.006180119 0.009795209 -0.003134840 0.004423248 -0.007070602 0.001964220 -0.002205292 -0.000601668 0.000035275 0.001110318 -0.000449029 0.000549547 -0.000728925 0.003011862 0.000252398 0.000016058 -0.004224172 -0.000837419 -0.001283428 -0.000534438 -0.000704268 -0.000298868 0.000405568 -0.000389649 -0.003325310 0.005432768 -0.001771348 0.000024358 0.004689490 -0.002803761 -0.002840506 0.006391829 0.000246459 0.001495413 0.000655919 -0.000271434 0.000739013 -0.000302498 0.000352915 0.021466559 0.006727508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.439747664591 -749.439759175175 -0.000011510584 -749.439758966769 0.000000208407 -749.439759313915 -0.000000347146 -749.439759375600 -0.000000061685 -749.439759381432 -0.000000005832 -749.439759381830 -0.000000000398 -749.439759381896 -0.000000000065 -749.439759381884 0.000000000011 -749.439759382 9 7.371296477993e+02 -4.056680023465e+03 1.410362454169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 402653184 MDV= 196435513 LenX= 196435513 LenY= 196394671 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= 20301 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.095721 -14.067566 -14.011575 -14.010242 -14.005296 -10.017843 -9.986720 -9.984841 -9.975535 -9.974972 -9.973190 -9.967123 -9.965665 -9.932401 -9.931841 -9.926494 -9.916062 -0.972710 -0.926080 -0.894141 -0.849965 -0.814206 -0.801068 -0.754922 -0.733566 -0.700129 -0.696249 -0.675647 -0.629156 -0.603592 -0.587254 -0.567496 -0.549228 -0.527665 -0.513955 -0.494877 -0.479838 -0.464596 -0.446000 -0.433680 -0.429416 -0.418087 -0.415504 -0.410084 -0.403089 -0.395597 -0.385042 -0.382346 -0.354251 -0.339194 -0.333500 -0.327994 -0.298887 -0.265861 -0.258826 -0.256098 -0.252171 -0.246384 -0.236686 -0.235948 -0.208702 -0.196950 -0.084554 -0.060361 -0.053562 -0.049023 -0.040704 -0.010307 0.006740 0.039122 0.042477 0.050620 0.056589 0.070206 0.076725 0.081293 0.088345 0.089054 0.090885 0.123256 0.129723 0.130903 0.141090 0.144569 0.151122 0.163064 0.171562 0.176394 0.181865 0.197480 0.203981 0.210283 0.219778 0.233614 0.236191 0.241772 0.250586 0.263232 0.270255 0.272327 0.287757 0.295776 0.299030 0.302513 0.303242 0.316730 0.322080 0.324615 0.330609 0.338803 0.344438 0.346960 0.351166 0.355530 0.363404 0.366718 0.375645 0.386853 0.391781 0.397034 0.400735 0.402217 0.407010 0.414639 0.423083 0.444257 0.448567 0.452420 0.465739 0.485449 0.488514 0.492892 0.520493 0.529995 0.548543 0.551891 0.568731 0.589698 0.592016 0.603901 0.622087 0.626234 0.639350 0.641061 0.646917 0.650677 0.711354 0.722392 0.725958 0.736969 0.778100 0.791715 0.798672 0.828034 0.841152 0.869262 0.883913 0.905248 0.917281 0.925596 0.942768 0.952070 0.967056 1.002401 1.017828 1.019893 1.029019 1.048593 1.099672 1.106426 1.125340 1.161718 1.170580 1.209481 1.276303 1.291568 1.313552 1.374866 1.389704 1.432721 1.448293 1.515096 1.547580 7.482507 22.268515 22.355060 22.442280 22.478659 22.496460 22.523069 22.553222 22.577513 22.611010 22.677672 22.680804 22.758208 31.457747 31.482152 31.496681 31.540232 31.559410 22.045487 22.044820 22.045342 22.046522 22.045792 15.956546 15.954805 15.957329 15.957108 15.953501 15.952484 15.955817 15.957363 15.954615 15.955194 15.954750 15.954022 1.786217 1.866628 1.889872 2.003038 1.947439 1.548527 1.106654 1.603312 1.600543 1.616763 1.660359 1.680532 1.706351 1.458708 1.607516 1.655353 1.456927 1.495107 1.479834 1.645966 1.056879 1.375199 1.487308 1.398794 1.476121 1.107878 1.286877 1.347907 1.202786 1.180501 1.547703 1.126945 1.262225 1.241097 1.354928 1.254758 1.206637 1.480114 1.284216 1.450644 1.159426 1.343077 1.980751 1.918796 1.526111 1.763569 1.488525 1.655831 1.423433 1.677061 1.983344 1.271738 1.490371 0.398418 0.302011 0.358564 1.148399 1.994084 1.511286 1.399737 1.685528 1.583942 1.817652 1.199711 1.461873 1.408120 1.790326 1.809521 1.283692 1.754838 1.400060 1.505319 1.286621 1.319960 1.715146 1.547637 1.718080 1.773835 1.244550 1.832213 2.014085 1.228404 1.302032 1.510913 1.330861 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0.87514 0.87851 0.81506 0.07206 -0.01619 0.18021 1.17433 0.81406 0.77065 0.37193 0.86357 0.89731 0.82042 0.12249 0.04771 0.22210 1.17443 0.81415 0.78181 0.42681 0.82504 0.92978 0.81011 0.10764 0.14570 0.21592 1.17439 0.81411 0.76500 0.31084 0.80645 0.95429 0.81073 -0.09486 -0.20476 0.19684 1.17422 0.81441 0.73320 0.72423 0.94325 0.79531 0.96294 0.19885 0.10524 0.19528 1.17433 0.81411 0.74716 0.55120 0.91435 0.91297 0.80138 0.12032 0.14809 0.26991 1.17436 0.81404 0.75508 0.54652 0.92952 0.93212 0.76311 0.02137 0.13984 0.23085 1.17445 0.81421 0.78180 0.47252 0.84667 0.95814 0.75755 0.19751 0.16361 0.21254 1.17439 0.81410 0.75616 0.51220 0.91992 0.92484 0.77001 -0.00507 0.06568 0.22082 1.17440 0.81405 0.75543 0.53780 0.91452 0.93712 0.76094 -0.05775 0.10830 0.22597 1.17451 0.81403 0.74629 0.66787 0.75516 0.94052 0.83279 -0.01584 0.05228 0.27293 0.50223 0.17826 0.51131 0.22487 0.50830 0.24380 0.50935 0.24462 0.50935 0.24439 0.51547 0.26642 0.50218 0.16939 0.51538 0.23672 0.51250 0.23812 0.51195 0.23878 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 Br N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.006050 -0.166312 -0.466450 -0.021074 -0.098737 0.041456 0.103899 0.204491 -0.104571 -0.231390 0.466968 -0.646933 -0.453813 -0.306795 -0.378997 -0.153062 -0.170773 -0.240548 0.319506 0.263826 0.247893 0.246024 0.246259 0.218107 0.328424 0.247897 0.249385 0.249268 0.00000 1.83332152e-01 2.95243739e+00 -1.48047299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4660 7.5043 -0.3763 7.5282 -147.0022 -96.3460 -118.0967 -19.9576 1.3560 -0.4607 -26.5206 24.1356 2.3849 -19.9576 1.3560 -0.4607 -153.6124 33.9417 -16.2550 -59.5112 91.2045 -12.2342 -71.3709 -1.0740 -6.1882 -3.0435 -9769.0099 -1221.9020 -143.8838 -307.5967 72.7846 -61.8631 24.1030 45.5400 32.4566 -1594.2564 -1566.3931 -266.3895 10.6966 18.7874 18.1363 0 -749.4397594 4.728E-9 6.493E-5 -19.7173869,17.9442485,1.7731384,-14.8379776,1.0081862,-0.3425011 C01 [X(C12H10Br1N5)] 0.1833322 2.9524374 -0.1480473 @ 0.000091823 -0.000008611 0.000004224 -0.000085362 0.000023435 0.000013260 0.000099928 -0.000082901 0.000094121 0.000023484 0.000022784 -0.000064118 0.000047886 0.000059071 0.000036983 0.000036803 -0.000097017 -0.000021936 -0.000055434 -0.000179312 -0.000046007 -0.000017936 -0.000016501 -0.000163370 0.000157339 0.000116397 0.000039287 -0.000006314 0.000051300 0.000086214 -0.000222179 0.000113854 -0.000031489 0.000026582 0.000125215 0.000054921 0.000049711 -0.000107637 -0.000012062 0.000002254 -0.000052736 0.000080420 -0.000103664 -0.000070514 0.000065471 0.000040885 0.000095873 0.000018026 0.000073407 -0.000017291 -0.000020355 -0.000114678 -0.000032545 -0.000000697 -0.000001234 0.000025610 0.000018014 -0.000002712 0.000041427 -0.000007460 -0.000015179 -0.000029661 -0.000055055 -0.000016784 -0.000039955 -0.000016325 -0.000004137 -0.000014355 0.000001231 -0.000020444 0.000047942 -0.000012160 0.000006884 0.000014520 -0.000050156 0.000009861 0.000017875 -0.000020462 -0.000000202 -0.000004050 -0.000005861 -0.000000587 -0.000002216 0.000015339 294.06589999999983 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28BrNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s3;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000229979 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.06589999999983 0 1 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28BrNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s3;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12656.inp" -scrdir="/scratch/" chk=000229979-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 000229979 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 79 14 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 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 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| 0.000224 0.000077 0.036859 0.006854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.325237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.7481078122 201 467 201 62 62 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 28 28 28 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 0 294.06589999999983 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28BrNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s3;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.379087 0.000000 6.208222 3.191837 0.000000 10.906679 2.301475 4.805295 0.000000 7.184465 3.777134 2.394396 4.144693 0.000000 9.638051 3.583998 4.270184 2.476494 2.453621 0.000000 8.602422 1.407508 2.469625 2.336012 2.393793 2.474542 0.000000 7.242994 2.634924 1.394754 3.666817 1.364568 2.875641 1.431122 0.000000 9.672159 2.262858 3.757753 1.406974 2.749520 1.371191 1.437719 2.463098 0.000000 10.698788 1.403882 4.490567 1.339763 4.537782 3.504414 2.242315 3.667583 2.171000 0.000000 4.789623 4.609575 1.421385 6.165000 3.011515 5.293634 3.836675 2.558410 5.020502 5.910328 0.000000 9.139144 1.467425 3.309457 3.699118 4.696041 4.984200 2.594760 3.369031 3.706541 2.549619 4.587154 0.000000 4.244019 5.332700 2.420198 7.187376 4.413273 6.610233 4.863839 3.772951 6.177941 6.716230 1.423460 4.915592 0.000000 4.256370 5.592369 2.512738 6.770321 2.930139 5.383411 4.555554 3.131045 5.470915 6.769198 1.420972 5.820115 2.452757 0.000000 8.440974 4.066404 3.644405 3.626393 1.374995 1.354230 2.700381 2.361372 2.276414 4.404555 4.385056 5.279174 5.780287 4.220368 0.000000 2.927227 6.733932 3.727582 8.530903 5.414853 7.753265 6.196451 5.004930 7.455667 8.111063 2.464214 6.309082 1.408184 2.840540 6.786388 0.000000 2.930175 6.939028 3.781625 8.181348 4.287936 6.735826 5.954567 4.535912 6.879184 8.153512 2.450769 7.034028 2.816658 1.411187 5.515381 2.451895 0.000000 1.964086 7.419914 4.244461 8.956408 5.350753 7.794627 6.644191 5.299736 7.744866 8.734976 2.825540 7.234801 2.429164 2.443787 6.662117 1.410414 1.408749 0.000000 6.638030 2.844571 1.020292 4.831610 3.282690 4.810766 2.606371 2.052736 4.029899 4.238397 2.057840 2.544614 2.494391 3.373450 4.413155 3.900950 4.508365 4.709137 0.000000 11.552696 2.177822 5.369276 2.155005 5.615082 4.526811 3.279488 4.682359 3.230491 1.089060 6.787390 2.827773 7.462184 7.738841 5.484622 8.869449 9.102330 9.595424 4.968602 0.000000 10.157995 2.099480 4.411125 3.948911 5.696976 5.666503 3.449329 4.405496 4.316917 2.633643 5.674267 1.101919 5.916949 6.921000 6.145120 7.289901 8.123987 8.277203 3.621457 2.457689 0.000000 8.662328 2.134899 3.135670 4.322116 4.768709 5.354713 2.958506 3.442595 4.170396 3.271694 4.274702 1.105626 4.468624 5.550772 5.493704 5.824516 6.687705 6.796873 2.309601 3.584619 1.780312 0.000000 8.682465 2.135621 3.153772 4.319547 4.786356 5.363195 2.968596 3.459726 4.175647 3.264772 4.294972 1.105657 4.486060 5.572939 5.507669 5.842340 6.710047 6.817372 2.321775 3.571613 1.781352 1.811748 0.000000 5.089815 5.018246 2.632267 7.084523 4.930516 6.893028 4.846022 4.020276 6.249859 6.422037 2.192266 4.323845 1.098022 3.451922 6.246726 2.162872 3.914621 3.419528 2.254423 7.040536 5.229044 3.834251 3.847405 0.000000 5.115614 5.474557 2.757564 6.291220 2.201634 4.603795 4.256924 2.852899 4.920713 6.497862 2.169742 5.973623 3.436500 1.090624 3.343259 3.931066 2.185626 3.439458 3.752457 7.530594 7.066630 5.806514 5.829107 4.348238 0.000000 8.573805 5.158704 4.484287 4.541751 2.090986 2.087945 3.793556 3.322122 3.271429 5.434354 4.985063 6.366705 6.407900 4.515194 1.093866 7.261652 5.658765 6.930205 5.341798 6.501709 7.238975 6.549985 6.565117 7.002421 3.493810 0.000000 3.033535 7.419610 4.594425 9.350596 6.449792 8.740172 7.034127 5.934052 8.351883 8.818246 3.454186 6.809898 2.174670 3.934039 7.824565 1.093500 3.444479 2.181970 4.581276 9.496235 7.710061 6.277844 6.293276 2.487595 5.024553 8.335537 0.000000 3.033597 7.751252 4.675089 8.783143 4.715932 7.092207 6.657035 5.226211 7.426697 8.891345 3.439308 7.974002 3.910413 2.169262 5.790908 3.442855 1.093755 2.177345 5.484433 9.883292 9.072474 7.656119 7.679241 5.008371 2.514592 5.726129 4.348812 0.000000 C12H10BrN5 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 0 294.06589999999983 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28BrNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s3;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0688660 0.1105516 0.1002550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 41721 LenC2= 7321 LenP2D= 24298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.63D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -749.220131665703 -749.183451661627 0.036680004077 -749.364700801078 -0.181249139452 -749.391853346572 -0.027152545494 -749.436852942810 -0.044999596238 -749.439213570284 -0.002360627474 -749.439697840397 -0.000484270113 -749.439752047576 -0.000054207179 -749.439759252614 -0.000007205038 -749.439759548959 -0.000000296345 -749.439759611086 -0.000000062127 -749.439759618065 -0.000000006979 -749.439759618751 -0.000000000686 -749.439759618776 -0.000000000025 -749.439759618780 -0.000000000004 -749.439759619 15 7.371295980567e+02 -4.056679877667e+03 1.410362412179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 402653184 MDV= 196435185 LenX= 196435185 LenY= 196394343 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652699 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205171. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 9.91D-15 1.15D-09 XBig12= 8.47D+02 2.18D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.91D-15 1.15D-09 XBig12= 2.29D+02 3.63D+00. 84 vectors produced by pass 2 Test12= 9.91D-15 1.15D-09 XBig12= 1.80D+00 2.88D-01. 84 vectors produced by pass 3 Test12= 9.91D-15 1.15D-09 XBig12= 3.84D-03 8.23D-03. 72 vectors produced by pass 4 Test12= 9.91D-15 1.15D-09 XBig12= 6.36D-07 9.08D-05. 19 vectors produced by pass 5 Test12= 9.91D-15 1.15D-09 XBig12= 6.58D-11 8.15D-07. 2 vectors produced by pass 6 Test12= 9.91D-15 1.15D-09 XBig12= 5.32D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.752 1.201 184.823 0.058 -0.117 70.604 597.082 19.320 405.471 0.212 -0.352 107.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.600S Thu Jan 4 23:23:43 2018 -14.09572 -14.06757 -14.01157 -14.01024 -14.00530 -10.01784 -9.98672 -9.98484 -9.97554 -9.97497 -9.97319 -9.96713 -9.96567 -9.93240 -9.93184 -9.92650 -9.91606 -0.97271 -0.92608 -0.89414 -0.84996 -0.81421 -0.80107 -0.75492 -0.73356 -0.70013 -0.69625 -0.67565 -0.62916 -0.60359 -0.58725 -0.56749 -0.54923 -0.52766 -0.51396 -0.49488 -0.47984 -0.46460 -0.44600 -0.43368 -0.42942 -0.41809 -0.41550 -0.41008 -0.40309 -0.39560 -0.38504 -0.38235 -0.35425 -0.33919 -0.33350 -0.32799 -0.29889 -0.26586 -0.25883 -0.25610 -0.25217 -0.24638 -0.23669 -0.23595 -0.20870 -0.19695 -0.08455 -0.06036 -0.05356 -0.04902 -0.04070 -0.01031 0.00674 0.03912 0.04247 0.05065 0.05661 0.07020 0.07672 0.08129 0.08834 0.08905 0.09088 0.12325 0.12971 0.13090 0.14109 0.14457 0.15112 0.16307 0.17156 0.17638 0.18186 0.19747 0.20399 0.21028 0.21977 0.23360 0.23618 0.24172 0.25058 0.26323 0.27026 0.27232 0.28776 0.29577 0.29903 0.30251 0.30325 0.31674 0.32210 0.32462 0.33061 0.33878 0.34444 0.34696 0.35113 0.35551 0.36341 0.36671 0.37565 0.38684 0.39179 0.39702 0.40074 0.40220 0.40699 0.41464 0.42306 0.44426 0.44856 0.45242 0.46573 0.48545 0.48850 0.49289 0.52049 0.52996 0.54854 0.55188 0.56873 0.58970 0.59202 0.60389 0.62209 0.62624 0.63935 0.64106 0.64692 0.65068 0.71137 0.72237 0.72592 0.73695 0.77810 0.79171 0.79868 0.82803 0.84116 0.86927 0.88392 0.90524 0.91728 0.92558 0.94277 0.95208 0.96706 1.00239 1.01783 1.01989 1.02901 1.04858 1.09966 1.10644 1.12534 1.16172 1.17058 1.20950 1.27631 1.29157 1.31355 1.37487 1.38972 1.43269 1.44826 1.51510 1.54758 7.48252 22.26851 22.35506 22.44228 22.47866 22.49646 22.52307 22.55322 22.57751 22.61101 22.67767 22.68081 22.75821 31.45774 31.48215 31.49668 31.54023 31.55941 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 Br N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.006071 -0.166292 -0.466485 -0.021081 -0.098717 0.041495 0.103996 0.204448 -0.104605 -0.231417 0.467050 -0.646929 -0.453808 -0.306869 -0.379063 -0.153086 -0.170737 -0.240579 0.319514 0.263835 0.247897 0.246021 0.246259 0.218118 0.328409 0.247906 0.249390 0.249258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N N N N C C C C C C C C C C C C 0.006071 -0.166292 -0.146970 -0.021081 -0.098717 0.041495 0.103996 0.204448 -0.104605 0.032418 0.467050 0.093247 -0.235690 0.021540 -0.131157 0.096304 0.078521 -0.240579 0.00000 1.00606547e-01 2.96004435e+00 3.90504488e-03 3.40752196e+02 1.20103126e+00 1.84822896e+02 5.82991695e-02 -1.16523214e-01 7.06041259e+01 -5.7531 -0.0002 0.0003 0.0005 2.5886 4.4438 27.6072 40.1666 71.2091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4997 40.0626 71.2087 80.3753 121.2706 145.1825 181.9760 196.3813 216.7507 223.8330 265.7189 302.8593 323.0673 323.8272 353.7684 410.7558 500.4330 512.0292 538.6504 553.6039 571.2260 576.4214 598.8233 624.4996 638.5918 665.6058 706.1518 724.5682 764.0687 787.4961 808.0022 809.1874 826.4519 851.1748 852.7469 928.7966 937.5189 988.5521 995.7511 1018.5410 1030.7963 1058.0974 1063.7610 1111.9665 1118.4067 1184.1511 1194.6868 1220.7014 1249.5721 1271.3759 1289.4737 1295.6886 1316.2409 1344.3043 1367.7900 1370.2656 1398.8432 1417.1141 1429.0364 1455.2113 1474.9289 1480.4080 1492.3072 1499.3673 1517.4729 1575.4399 1602.1841 1606.0770 2978.0881 3062.2317 3102.1491 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