Gaussian 09 GINC-KIMIK2075 CBGUSER 000161682 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.00299999999993 0 1 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17810.inp" -scrdir="/scratch/" chk=000161682.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000161682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 7 3 6 17 21 22 5 6 12 13 7 8 14 15 9 10 16 11 18 11 19 20 1.8965 1.4269 1.4591 1.0194 1.0197 1.0192 1.4948 1.5341 1.0958 1.0996 1.3948 1.3949 1.098 1.0985 1.3948 1.3949 1.087 1.3949 1.087 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 21 5 5 5 6 6 12 4 4 7 2 2 2 4 4 14 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 17 17 21 22 22 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 5 9 9 10 16 16 11 18 18 11 19 19 10 20 20 108.2115 109.3272 109.8581 109.4937 108.7884 105.8372 111.9879 111.7493 108.9043 111.0625 108.8881 103.8791 121.8996 118.0999 120.0005 111.4462 110.1954 109.6295 109.4626 109.0219 106.9734 121.5399 118.4613 119.9989 119.9964 120.933 119.0705 120.0064 121.0605 118.9331 120.0045 120.0086 119.9868 119.9933 120.0142 119.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 3 3 3 17 17 17 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 1 1 5 5 5 5 16 16 7 7 18 18 8 8 19 19 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 21 22 21 22 4 14 15 4 14 15 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 1 9 1 9 10 16 10 16 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 69.007 -175.7649 -50.62 64.6081 -178.9728 -57.2424 60.2375 -59.6803 62.0501 179.53 -90.0069 90.0 35.329 -144.6641 149.509 -30.484 -178.9355 58.9102 -57.7907 55.3515 -66.8028 176.4963 -58.4421 179.4036 62.7027 -0.006 -179.9835 179.9869 0.0094 179.9817 -0.1777 -0.0114 179.8291 -179.9751 0.0195 0.0032 179.9978 0.001 179.9619 -179.8426 0.1183 -0.0137 -179.9876 179.9916 0.0177 0.0116 179.9856 -179.9494 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3636 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 8.08D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00754 0.00840 0.00897 0.01098 0.01604 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02698 0.04261 0.04505 0.05510 0.05586 0.09009 0.09284 0.12510 0.12580 0.12848 0.15585 0.15998 0.16000 0.16000 0.16032 0.16629 0.18062 0.21467 0.21924 0.21989 0.22116 0.22584 0.23538 0.24998 0.25393 0.29072 0.32822 0.33767 0.33856 0.33939 0.34191 0.35138 0.35166 0.35265 0.35273 0.37138 0.41184 0.42204 0.43115 0.44397 0.44421 0.44786 0.46219 0.46491 0.46550 0.48785 RFO step: Lambda=-4.15457301D-07. 1 2 3 0.00098448 0.00000236 0.00000000 0.00000765 0.00000734 0.00000734 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.73903 2.68939 2.79853 1.95571 1.94160 1.92758 2.86624 2.93228 2.09245 2.08721 2.67974 2.68890 2.10887 2.08499 2.66543 2.66556 2.07226 2.67009 2.06699 2.67050 2.06968 2.06942 1.97882 1.98702 1.94355 2.06098 1.97949 2.01666 1.95207 1.92389 1.92657 1.90146 1.88370 1.87396 2.16475 2.08829 2.02977 1.90647 1.97317 1.87347 1.91007 1.92690 1.87331 2.09902 2.03972 2.14442 2.13080 2.06029 2.09210 2.08039 2.09883 2.10397 2.09161 2.09385 2.09772 2.08937 2.08706 2.10675 1.43964 -2.40361 -0.80613 1.63380 3.02583 -1.12614 0.93633 -0.98946 1.14175 -3.07897 -1.49426 1.61678 0.62401 -2.54813 2.69133 -0.48081 3.10960 0.94087 -1.11735 0.97843 -1.19031 3.03466 -1.05110 3.06335 1.00513 -0.03533 3.11407 3.13588 0.00209 -3.11205 0.03126 0.00131 -3.13857 -3.13792 0.00257 -0.00388 3.13661 -0.00284 -3.14008 3.13700 -0.00023 0.00224 3.14138 -3.13825 0.00090 0.00100 -3.13811 3.13823 -0.00089 0.00001 0.00021 -0.00017 0.00014 0.00008 -0.00002 0.00003 0.00006 0.00002 -0.00001 0.00004 -0.00003 0.00011 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00006 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00006 0.00006 -0.00008 0.00004 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00105 -0.00030 0.00036 0.00007 -0.00037 0.00006 0.00005 0.00008 -0.00005 0.00003 -0.00012 0.00022 0.00005 -0.00017 -0.00008 0.00004 -0.00008 0.00002 -0.00002 -0.00001 0.00001 0.00086 0.00056 0.00046 0.00113 0.00140 0.00159 0.00013 -0.00047 0.00004 0.00004 -0.00012 0.00040 -0.00008 0.00015 -0.00008 0.00016 -0.00001 -0.00025 -0.00032 0.00042 0.00002 -0.00009 0.00002 0.00007 0.00009 -0.00022 0.00013 -0.00005 -0.00010 0.00015 -0.00008 0.00000 0.00008 0.00006 -0.00013 0.00007 -0.00286 0.00309 -0.00475 0.00119 -0.00094 -0.00124 -0.00139 0.00095 0.00065 0.00050 0.00047 0.00019 0.00029 0.00001 0.00051 0.00023 -0.00074 -0.00063 -0.00070 -0.00027 -0.00015 -0.00023 -0.00070 -0.00058 -0.00066 -0.00027 -0.00028 -0.00001 -0.00001 0.00022 0.00023 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00010 0.00000 0.00009 -0.00001 0.00006 -0.00006 0.00008 -0.00004 -0.00011 0.00001 -0.00001 0.00012 0.00022 0.00045 -0.00034 -0.00007 -0.00013 0.00006 0.00006 0.00012 -0.00003 0.00003 0.00010 0.00003 0.00015 0.00004 0.00013 0.00011 0.00004 0.00011 0.00001 0.00002 0.00000 0.00002 -0.00009 -0.00045 0.00006 0.00023 0.00054 0.00078 -0.00012 -0.00006 -0.00030 -0.00008 0.00042 0.00018 -0.00010 0.00011 0.00000 0.00022 0.00001 0.00010 0.00005 -0.00010 -0.00030 0.00001 0.00009 -0.00010 0.00008 -0.00011 0.00003 0.00009 -0.00006 -0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00006 0.00009 -0.00119 0.00116 -0.00079 0.00156 0.00192 0.00216 0.00185 0.00127 0.00150 0.00120 -0.00114 -0.00083 -0.00137 -0.00107 -0.00138 -0.00108 0.00107 0.00088 0.00128 0.00129 0.00110 0.00150 0.00090 0.00071 0.00111 0.00002 0.00040 -0.00028 0.00011 -0.00014 -0.00027 0.00014 0.00001 0.00023 0.00019 -0.00014 -0.00018 -0.00035 -0.00011 -0.00022 0.00002 -0.00007 0.00003 -0.00003 0.00007 0.00031 0.00021 0.00007 -0.00003 0.00002 -0.00059 -0.00064 0.00029 -0.00006 -0.00031 0.00012 0.00017 0.00005 -0.00003 0.00013 -0.00009 0.00037 0.00008 -0.00004 0.00002 0.00008 0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00076 0.00010 0.00050 0.00132 0.00190 0.00232 0.00001 -0.00053 -0.00027 -0.00004 0.00030 0.00058 -0.00018 0.00027 -0.00008 0.00039 0.00000 -0.00015 -0.00027 0.00033 -0.00029 -0.00008 0.00011 -0.00003 0.00017 -0.00033 0.00016 0.00004 -0.00016 0.00012 -0.00012 -0.00001 0.00012 0.00003 -0.00019 0.00016 -0.00406 0.00426 -0.00556 0.00277 0.00098 0.00091 0.00046 0.00223 0.00216 0.00171 -0.00067 -0.00064 -0.00108 -0.00105 -0.00087 -0.00084 0.00033 0.00026 0.00058 0.00102 0.00095 0.00127 0.00020 0.00013 0.00045 -0.00026 0.00013 -0.00029 0.00010 0.00008 -0.00004 0.00011 -0.00002 0.00023 0.00017 -0.00014 -0.00020 -0.00026 -0.00012 -0.00013 0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00020 0.00022 0.00006 0.00008 3.73905 2.68879 2.79789 1.95600 1.94154 1.92727 2.86636 2.93246 2.09250 2.08718 2.67987 2.68880 2.10924 2.08508 2.66539 2.66558 2.07234 2.67012 2.06702 2.67049 2.06967 2.06945 1.97958 1.98712 1.94405 2.06230 1.98139 2.01898 1.95208 1.92335 1.92631 1.90143 1.88400 1.87454 2.16457 2.08856 2.02968 1.90685 1.97316 1.87332 1.90980 1.92723 1.87302 2.09894 2.03982 2.14440 2.13097 2.05996 2.09226 2.08043 2.09867 2.10408 2.09149 2.09384 2.09784 2.08939 2.08687 2.10692 1.43558 -2.39935 -0.81169 1.63656 3.02681 -1.12523 0.93679 -0.98724 1.14391 -3.07727 -1.49493 1.61614 0.62293 -2.54918 2.69046 -0.48165 3.10993 0.94112 -1.11678 0.97945 -1.18936 3.03593 -1.05090 3.06348 1.00558 -0.03558 3.11419 3.13559 0.00218 -3.11197 0.03122 0.00141 -3.13859 -3.13769 0.00274 -0.00402 3.13641 -0.00310 -3.14019 3.13687 -0.00022 0.00223 3.14136 -3.13820 0.00093 0.00121 -3.13790 3.13829 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000041 0.004138 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.289969e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 7 3 6 17 21 22 5 6 12 13 7 8 14 15 9 10 16 11 18 11 19 20 1.9786 1.4232 1.4809 1.0349 1.0275 1.02 1.5168 1.5517 1.1073 1.1045 1.4181 1.4229 1.116 1.1033 1.4105 1.4106 1.0966 1.413 1.0938 1.4132 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 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 3 3 6 2 2 21 5 5 5 6 6 12 4 4 7 2 2 2 4 4 14 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 17 17 21 22 22 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 5 9 9 10 16 16 11 18 18 11 19 19 10 20 20 113.3782 113.848 111.3572 118.0855 113.4167 115.5462 111.8456 110.2306 110.3846 108.9458 107.9283 107.3701 124.031 119.6503 116.2972 109.2326 113.0541 107.3417 109.4387 110.4035 107.3328 120.2649 116.8672 122.8665 122.0858 118.0458 119.8684 119.1976 120.254 120.5483 119.8405 119.9687 120.1904 119.712 119.5798 120.708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 6 6 17 17 3 3 3 17 17 17 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 1 1 5 5 5 5 16 16 7 7 18 18 8 8 19 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 21 22 21 22 4 14 15 4 14 15 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 1 9 1 9 10 16 10 16 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 82.4855 -137.7168 -46.1881 93.6097 173.3675 -64.5228 53.6476 -56.6921 65.4175 -176.4121 -85.615 92.6348 35.7531 -145.9971 154.2018 -27.5484 178.1672 53.9077 -64.0197 56.0599 -68.1996 173.8731 -60.2236 175.5169 57.5896 -2.024 178.4229 179.6726 0.1195 -178.3072 1.7912 0.0749 -179.8267 -179.7894 0.1473 -0.2222 179.7146 -0.1629 -179.913 179.7369 -0.0132 0.1282 179.988 -179.8084 0.0515 0.0575 -179.8007 179.8071 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.00299999999993 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701628 0.000000 5.562057 1.426876 0.000000 3.195669 2.473685 3.718424 0.000000 2.882647 3.798908 4.848910 1.494768 0.000000 3.762555 1.459083 2.337992 1.534077 2.510944 0.000000 1.896507 4.651662 5.597710 2.526517 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-0.23526 0.17332 -0.02194 0.16561 0.65264 0.60373 -1.16220 -0.75088 -0.54276 0.04964 -0.08559 -0.23197 -0.17143 -0.42793 -0.05423 0.30831 0.19642 -0.00111 0.12316 0.01478 0.09037 0.05110 -0.09406 0.10217 0.06196 -0.01467 -0.09933 -0.00002 0.01965 -0.09933 0.16480 -0.16001 -0.09434 -0.05480 -0.11760 0.03778 -0.03149 -0.07050 0.03056 0.02216 0.05985 -0.22048 0.22775 0.14086 0.33994 -0.48921 0.22021 -0.32126 -0.03369 -1.27771 -0.56489 0.05529 0.37266 -0.57130 -1.13498 0.77705 0.40152 1.12799 -0.74372 1.05625 0.31017 -0.20663 0.41806 -0.01914 0.16718 0.04690 -0.03560 -0.01127 -0.02428 -0.04450 0.16317 -0.30580 0.13255 0.09885 0.25015 -0.10939 -0.04280 0.02167 0.00305 -0.04498 0.00839 -0.00170 -0.00045 -0.00510 -0.06935 0.05701 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 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|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 1.21157 0.79474 1.30896 1.01639 1.35609 0.47631 0.22600 0.54441 0.02576 0.01705 0.02325 1.15947 0.83081 0.85306 0.77150 0.89227 1.13262 0.98034 0.11386 0.29651 0.23853 1.15953 0.83084 0.86244 0.79536 0.92782 1.13237 0.95670 0.16706 0.42837 0.25351 1.17419 0.81413 0.72063 0.68767 0.86391 0.95042 0.89388 0.08794 0.25700 0.14960 1.17434 0.81390 0.75808 0.33645 0.90782 0.91322 0.79122 -0.09293 -0.33791 0.11879 1.17432 0.81418 0.73815 0.59866 0.79154 0.96134 0.89171 0.01690 0.27078 0.12101 1.17441 0.81384 0.73820 0.74920 0.91591 0.80820 0.85493 0.14105 -0.03876 0.28124 1.17435 0.81401 0.75421 0.52930 0.91492 0.92956 0.79032 0.11266 0.15396 0.23495 1.17436 0.81403 0.75674 0.49631 0.89799 0.94584 0.78843 0.01765 0.09489 0.20171 1.17438 0.81411 0.75620 0.50718 0.90978 0.94088 0.77521 0.03358 0.11657 0.20632 1.17438 0.81413 0.75612 0.51422 0.92698 0.91348 0.78664 0.16397 -0.03495 0.22690 0.51495 0.25679 0.51463 0.24519 0.52165 0.27700 0.51603 0.23066 0.51872 0.22601 0.51919 0.24240 0.51689 0.23442 0.52007 0.24397 0.51914 0.24143 0.51644 0.24323 0.51034 0.21592 -0.0895 -0.8817 -0.0621 0.8884 -62.9236 -74.4669 -78.7588 -12.1792 -3.2659 -2.0915 9.1262 -2.4172 -6.7090 -12.1792 -3.2659 -2.0915 20.6242 81.9986 -1.5587 -11.9992 -16.7732 11.8457 -3.9566 19.4521 -0.8476 -3.9505 -1811.9784 -964.2972 -218.7701 -183.5101 -38.2623 -53.8466 -12.6614 -6.5288 -12.0284 -551.0406 -451.6982 -211.2003 -27.5559 -12.1131 -21.2369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.00299999999993 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715047 0.000000 5.708152 1.423162 0.000000 3.295659 2.472810 3.767255 0.000000 2.958717 3.827864 4.963276 1.516751 0.000000 3.803830 1.480920 2.427157 1.551696 2.541619 0.000000 1.978611 4.688577 5.751357 2.592069 1.418056 3.396429 0.000000 4.264232 4.687619 5.711311 2.541754 1.422902 3.405354 2.413168 0.000000 2.902901 6.011387 6.993994 3.893055 2.484199 4.638260 1.410485 2.815358 0.000000 4.779022 6.006586 6.956462 3.854365 2.479231 4.639540 2.801447 1.410553 2.443931 0.000000 4.237262 6.573279 7.523010 4.385466 2.869628 5.149598 2.435224 2.443445 1.412952 1.413166 0.000000 2.853019 2.678070 4.050017 1.107276 2.165204 2.179336 2.780713 3.393718 4.163720 4.597448 4.906244 0.000000 4.319540 2.694831 3.989172 1.104502 2.165065 2.163984 3.450698 2.668119 4.626614 4.064697 4.868611 1.782193 0.000000 3.222198 2.175516 2.787544 2.192196 2.744357 1.115968 3.133238 3.770796 4.310409 4.794112 5.018818 2.568248 3.088420 0.000000 4.625009 2.093924 2.612070 2.195183 2.833651 1.103330 3.840490 3.246357 4.884247 4.420101 5.122012 3.096900 2.488080 1.787840 0.000000 5.124688 4.554285 5.528461 2.711794 2.166665 3.467452 3.406136 1.096592 3.911944 2.175504 3.436988 3.677398 2.414828 4.100429 3.106221 0.000000 4.419217 1.034917 2.070610 2.671429 4.082881 2.092960 4.763499 5.140351 6.152527 6.449006 6.881052 2.429801 2.990737 2.534994 2.974223 5.123284 0.000000 2.971217 6.767522 7.707356 4.768211 3.467157 5.437269 2.177269 3.909087 1.093803 3.439674 2.182631 4.875650 5.582013 4.946989 5.766488 5.005658 6.813940 0.000000 5.874218 6.765457 7.652079 4.716960 3.464708 5.444246 3.896637 2.175455 3.438583 1.095229 2.180184 5.530618 4.745470 5.688531 5.061340 2.503763 7.290988 4.349407 0.000000 5.074891 7.645397 8.552562 5.480527 3.964689 6.206446 3.427286 3.440810 2.173307 2.185589 1.095087 5.982755 5.942837 6.021615 6.127595 4.348458 7.961613 2.509490 2.523155 0.000000 5.675942 2.111362 1.027453 4.323101 5.421226 2.927413 5.992691 6.294248 7.211491 7.462906 7.870124 4.472624 4.738708 2.902032 3.235383 6.251967 2.436531 7.807900 8.222737 8.871335 0.000000 6.634418 2.054187 1.020031 4.430570 5.704831 3.231792 6.612297 6.337353 7.862738 7.626152 8.309947 4.720332 4.427939 3.755200 3.272668 6.001377 2.632969 8.624581 8.243505 9.346286 1.732059 0.000000 0.8846001 0.5294435 0.3496858 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3626 LenP2D= 12719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 8.79D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -433.500870914876 -433.558752820609 -0.057881905733 -433.696956019219 -0.138203198610 -433.694602756231 0.002353262988 -433.699998188448 -0.005395432216 -433.700415235682 -0.000417047234 -433.700424261413 -0.000009025731 -433.700425428850 -0.000001167437 -433.700425532216 -0.000000103365 -433.700425543864 -0.000000011649 -433.700425545135 -0.000000001270 -433.700425545240 -0.000000000105 -433.700425545240 -0.000000000001 -433.700425545 13 4.233391694699e+02 -2.108359231934e+03 6.988719366685e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 402653184 MDV= 362872512 LenX= 362872512 LenY= 362854382 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.52004779e-02 -3.46893419e-01 -2.44425715e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009950602 -0.024229704 -0.000905701 -0.003343339 0.012427521 -0.010091086 0.014855754 0.002076058 0.006962930 0.009363976 0.006190265 -0.011345058 0.022132628 -0.004041396 -0.010068875 -0.008131510 0.004880383 -0.004300722 -0.013160379 0.010921217 0.004383914 -0.008694083 0.008740084 0.002893881 -0.010222526 -0.011163097 0.004963757 -0.004456962 0.012483749 0.001036781 -0.009058084 0.001971024 0.002998720 0.001092048 -0.008990766 0.000226787 0.003063392 0.005678342 0.000166670 -0.005989857 -0.009043309 0.009963253 0.003240729 0.003448013 0.001181587 0.005654450 0.002440180 -0.002811139 -0.003323229 -0.012356535 -0.014150776 -0.001322425 -0.005524952 0.000990170 -0.002987695 0.005775348 0.000312318 -0.005874394 -0.000680182 0.002046254 -0.002349335 -0.012502698 0.018815772 0.009560238 0.011500455 -0.003269439 0.024229704 0.008559354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -433.714897317373 -433.714962083996 -0.000064766623 -433.714961311822 0.000000772174 -433.714963958263 -0.000002646441 -433.714964005286 -0.000000047023 -433.714964068211 -0.000000062925 -433.714964068625 -0.000000000414 -433.714964068690 -0.000000000065 -433.714964068709 -0.000000000019 -433.714964068702 0.000000000006 -433.714964069 10 4.226238033561e+02 -2.089742060625e+03 6.901260159952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 402653184 MDV= 362872512 LenX= 362872512 LenY= 362854382 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= 8911 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 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 -14.004210 -13.992764 -9.962457 -9.930973 -9.920622 -9.917356 -9.915386 -9.914944 -9.913834 -9.901764 -0.870378 -0.801535 -0.746327 -0.730788 -0.694764 -0.670742 -0.631164 -0.560883 -0.550952 -0.526477 -0.467463 -0.458269 -0.438138 -0.429908 -0.416510 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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 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 H 1S|2S|13 H 1S|2S|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 1.21355 0.78522 1.30907 1.00147 1.35293 0.49677 0.24074 0.55897 0.02691 0.01668 0.02503 1.15941 0.83103 0.84010 0.75369 0.86938 1.14171 0.99821 0.10247 0.32537 0.26814 1.15924 0.83137 0.82894 0.73738 0.97408 1.07436 1.02578 0.26540 0.34644 0.33922 1.17424 0.81415 0.72110 0.69336 0.84922 0.94561 0.88841 0.08600 0.26738 0.14407 1.17441 0.81395 0.75756 0.38256 0.89933 0.89614 0.78118 -0.08875 -0.33160 0.13336 1.17440 0.81421 0.73824 0.60306 0.77834 0.95149 0.88099 0.01435 0.26009 0.11303 1.17454 0.81383 0.74264 0.75529 0.90324 0.76883 0.84405 0.12141 0.00362 0.26761 1.17440 0.81404 0.75418 0.54885 0.90725 0.91680 0.78354 0.10687 0.14953 0.24109 1.17439 0.81408 0.75686 0.51348 0.88805 0.94017 0.78525 0.02373 0.08519 0.20832 1.17441 0.81416 0.75551 0.51892 0.89990 0.93365 0.77315 0.03793 0.11030 0.21114 1.17442 0.81417 0.75599 0.53131 0.92066 0.90288 0.78045 0.16062 -0.03363 0.23109 0.50974 0.26827 0.51183 0.25177 0.51376 0.27772 0.51443 0.24725 0.51498 0.24206 0.50650 0.24513 0.51257 0.23779 0.51529 0.25372 0.51480 0.24974 0.50053 0.23404 0.50027 0.20076 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 Br N N C C C C C C C C H H H H H H H H H H H -0.027345 -0.289493 -0.582207 -0.583533 0.581861 -0.328208 -0.395057 -0.396556 -0.189519 -0.229064 -0.237952 0.221989 0.236401 0.208516 0.238328 0.242963 0.248377 0.249633 0.230996 0.235462 0.265429 0.298977 0.00000 1.46488639e-01 1.55885689e-01 4.36298897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3723 0.3962 0.1109 0.5549 -60.0190 -73.5323 -78.7955 -7.2926 -2.3623 -1.6942 10.7633 -2.7500 -8.0132 -7.2926 -2.3623 -1.6942 36.1447 91.5064 0.6429 -1.5183 9.4260 20.7052 1.9817 22.2559 0.3826 -1.7197 -1855.3767 -1007.7256 -217.1173 -60.5874 1.1274 -39.7702 -14.3112 -6.9305 -13.3374 -535.0393 -453.7218 -216.9541 -19.0715 -9.9296 -15.3722 0 -433.7149641 4.281E-9 8.328E-5 8.0022315,-2.0445771,-5.9576544,-5.4218695,-1.7563222,-1.2596071 C01 [X(C8H11Br1N2)] 0.1464886 0.1558857 0.0436299 @ 0.000018152 -0.000008956 -0.000005809 -0.000368842 0.000116185 0.000107562 0.000322006 0.000014164 -0.000002239 0.000085191 -0.000013941 -0.000072714 0.000020605 0.000103966 -0.000046320 0.000191797 0.000062835 -0.000183964 -0.000054136 -0.000036541 0.000024322 -0.000064201 -0.000070904 0.000026233 -0.000005524 0.000013089 -0.000001867 -0.000020695 0.000021218 0.000009197 0.000023043 0.000031729 -0.000021434 -0.000048413 -0.000058030 0.000039568 -0.000041632 0.000014507 0.000014485 -0.000024449 -0.000059803 0.000089097 0.000018402 0.000011607 0.000031726 0.000040342 0.000001096 -0.000020399 0.000036801 -0.000094297 -0.000101147 0.000008601 -0.000023393 -0.000005305 0.000008376 -0.000000017 -0.000008977 -0.000016106 -0.000026223 -0.000004177 -0.000077701 -0.000057153 0.000099722 -0.000051616 0.000058862 0.000032439 204.00299999999993 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000161682 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.00299999999993 0 1 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10926.inp" -scrdir="/scratch/" chk=000161682-Freq.chk nprocshared=12 mem=21GB #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 000161682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000313 0.000089 0.024453 0.006159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.248791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.2772750357 133 303 133 40 40 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 22 22 22 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 0 204.00299999999993 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715047 0.000000 5.708153 1.423162 0.000000 3.295660 2.472809 3.767255 0.000000 2.958718 3.827864 4.963277 1.516752 0.000000 3.803830 1.480920 2.427158 1.551695 2.541619 0.000000 1.978612 4.688577 5.751358 2.592069 1.418056 3.396429 0.000000 4.264232 4.687619 5.711311 2.541754 1.422902 3.405353 2.413167 0.000000 2.902901 6.011387 6.993995 3.893056 2.484199 4.638260 1.410485 2.815358 0.000000 4.779022 6.006586 6.956462 3.854365 2.479231 4.639540 2.801447 1.410554 2.443931 0.000000 4.237262 6.573279 7.523010 4.385466 2.869628 5.149597 2.435224 2.443445 1.412952 1.413166 0.000000 2.853019 2.678070 4.050018 1.107277 2.165205 2.179336 2.780714 3.393718 4.163720 4.597448 4.906244 0.000000 4.319541 2.694830 3.989172 1.104501 2.165065 2.163983 3.450698 2.668119 4.626614 4.064697 4.868611 1.782194 0.000000 3.222197 2.175516 2.787544 2.192196 2.744357 1.115968 3.133239 3.770795 4.310409 4.794113 5.018817 2.568249 3.088420 0.000000 4.625009 2.093924 2.612071 2.195182 2.833651 1.103331 3.840490 3.246357 4.884248 4.420101 5.122012 3.096901 2.488079 1.787841 0.000000 5.124689 4.554285 5.528461 2.711794 2.166665 3.467452 3.406136 1.096592 3.911944 2.175504 3.436988 3.677399 2.414829 4.100429 3.106221 0.000000 4.419217 1.034917 2.070610 2.671429 4.082881 2.092960 4.763499 5.140351 6.152527 6.449007 6.881052 2.429802 2.990737 2.534994 2.974223 5.123285 0.000000 2.971216 6.767522 7.707356 4.768211 3.467156 5.437268 2.177268 3.909087 1.093803 3.439674 2.182631 4.875650 5.582013 4.946989 5.766488 5.005658 6.813939 0.000000 5.874218 6.765457 7.652080 4.716961 3.464708 5.444246 3.896636 2.175455 3.438583 1.095229 2.180184 5.530618 4.745470 5.688531 5.061340 2.503763 7.290988 4.349407 0.000000 5.074891 7.645397 8.552563 5.480527 3.964689 6.206445 3.427285 3.440811 2.173307 2.185589 1.095088 5.982755 5.942838 6.021615 6.127596 4.348459 7.961613 2.509490 2.523155 0.000000 5.675942 2.111362 1.027452 4.323100 5.421225 2.927413 5.992691 6.294248 7.211491 7.462906 7.870123 4.472624 4.738708 2.902032 3.235383 6.251966 2.436530 7.807899 8.222737 8.871335 0.000000 6.634418 2.054187 1.020031 4.430569 5.704831 3.231792 6.612297 6.337352 7.862737 7.626152 8.309946 4.720332 4.427939 3.755199 3.272668 6.001377 2.632969 8.624581 8.243504 9.346286 1.732059 0.000000 C8H11BrN2 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 0 204.00299999999993 AuxInfo=1/0/N:10,11,8,9,4,6,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrNNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s4;s2s4;s1s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s8;s2;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8846000 0.5294435 0.3496857 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= 3828 NPrTT= 18970 LenC2= 3626 LenP2D= 12719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 8.79D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -433.535365098379 -433.585209408245 -0.049844309866 -433.710929709679 -0.125720301434 -433.707124488493 0.003805221187 -433.714414229863 -0.007289741371 -433.714921283704 -0.000507053840 -433.714929737990 -0.000008454287 -433.714930912700 -0.000001174709 -433.714931130721 -0.000000218021 -433.714931140739 -0.000000010018 -433.714931142230 -0.000000001492 -433.714931142266 -0.000000000035 -433.714931142263 0.000000000003 -433.714931142 13 4.226237567541e+02 -2.089741861562e+03 6.901258986300e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40984676. IVT= 74275 IEndB= 74275 NGot= 2818572288 MDV= 2778790598 LenX= 2778790598 LenY= 2778772468 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571931 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40917038. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 5.39D-15 1.45D-09 XBig12= 2.39D+02 7.86D+00. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.39D-15 1.45D-09 XBig12= 4.49D+01 1.42D+00. 66 vectors produced by pass 2 Test12= 5.39D-15 1.45D-09 XBig12= 2.23D-01 6.80D-02. 66 vectors produced by pass 3 Test12= 5.39D-15 1.45D-09 XBig12= 4.88D-05 8.97D-04. 37 vectors produced by pass 4 Test12= 5.39D-15 1.45D-09 XBig12= 8.85D-09 1.09D-05. 4 vectors produced by pass 5 Test12= 5.39D-15 1.45D-09 XBig12= 6.69D-13 6.16D-08. 1 vectors produced by pass 6 Test12= 5.39D-15 1.45D-09 XBig12= 5.56D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.603 12.533 136.041 -10.805 2.991 67.580 224.990 20.477 259.425 -33.080 8.374 109.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.600S Tue Sep 5 09:43:11 2017 -14.00421 -13.99276 -9.96246 -9.93097 -9.92062 -9.91736 -9.91538 -9.91495 -9.91384 -9.90177 -0.87038 -0.80154 -0.74633 -0.73079 -0.69476 -0.67074 -0.63117 -0.56088 -0.55095 -0.52648 -0.46746 -0.45827 -0.43814 -0.42991 -0.41651 -0.40153 -0.38131 -0.37472 -0.36239 -0.34894 -0.32153 -0.31674 -0.31246 -0.30009 -0.27619 -0.25374 -0.23160 -0.21867 -0.18304 -0.17430 -0.04864 -0.04818 -0.04617 0.03169 0.04485 0.05299 0.07330 0.08455 0.09203 0.10829 0.12223 0.12966 0.13300 0.13956 0.14722 0.15361 0.16653 0.17246 0.19434 0.19672 0.20154 0.21384 0.23243 0.24243 0.25058 0.26529 0.28133 0.28877 0.31084 0.32203 0.33129 0.34226 0.35104 0.35824 0.36505 0.37385 0.38323 0.39802 0.40219 0.41140 0.42178 0.43203 0.44080 0.45009 0.46558 0.47379 0.48466 0.49586 0.52022 0.52607 0.53911 0.56229 0.59656 0.60945 0.61278 0.64869 0.68231 0.71112 0.74283 0.75086 0.76449 0.78311 0.89816 0.91122 0.92726 0.93259 0.95123 0.96578 0.98384 0.99590 1.05169 1.07421 1.10063 1.11385 1.12114 1.18213 1.19654 1.25189 1.27268 1.34171 1.44527 1.48774 7.84084 22.29989 22.51361 22.55834 22.58032 22.65125 22.66092 22.67071 22.77207 31.41392 31.48200 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 Br N N C C C C C C C C H H H H H H H H H H H -0.027353 -0.289480 -0.582195 -0.583595 0.581765 -0.328169 -0.395014 -0.396405 -0.189574 -0.229054 -0.237952 0.222004 0.236411 0.208510 0.238316 0.242903 0.248372 0.249660 0.230987 0.235468 0.265423 0.298973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N N C C C C C C C C -0.027353 -0.041109 -0.017799 -0.125180 0.581765 0.118658 -0.395014 -0.153501 0.060086 0.001932 -0.002484 0.00000 -1.61620670e-01 1.42185101e-01 -3.72536685e-02 1.40603011e+02 1.25333177e+01 1.36041008e+02 -1.08045012e+01 2.99129648e+00 6.75796785e+01 -10.2056 -5.4374 -0.0005 -0.0003 -0.0002 6.7080 29.2923 70.8778 81.2688 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 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