Gaussian 09 GINC-KIMIK2064 CBGUSER 000096075 EM64L-G09RevD.01 29-Jun-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 184.99029999999993 0 1 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24286.inp" -scrdir="/scratch/" chk=000096075.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 000096075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 9 10 11 9 10 6 7 8 8 9 8 10 7 12 13 14 15 11 11 16 1.715 1.7153 1.4687 1.4687 1.4175 1.3467 1.3493 1.3468 1.3491 1.4853 1.0803 1.0795 1.08 1.0801 1.3799 1.38 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 3 3 7 7 12 3 3 6 6 14 3 3 4 1 1 4 2 2 5 9 9 10 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 9 10 12 13 12 13 13 14 15 14 15 15 4 5 5 4 11 11 5 11 11 10 16 16 120.8021 120.7765 114.9605 114.9478 112.6496 116.4142 118.5452 119.4053 116.921 115.6949 112.6868 119.3965 118.6429 117.1697 116.5245 116.5306 126.9449 114.9546 121.2972 123.7482 114.9605 121.2725 123.767 115.6315 122.1832 122.1853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 6 6 7 7 9 9 8 8 10 10 8 8 12 12 13 13 1 1 4 4 2 2 5 5 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 6 6 7 7 8 8 8 8 8 8 9 9 8 8 10 10 7 7 7 7 11 11 11 11 11 11 11 11 12 13 14 15 4 5 4 5 3 5 1 11 3 4 2 11 14 15 14 15 10 16 10 16 9 16 9 16 138.7498 -0.2801 0.0121 -138.6108 -149.9981 29.9868 137.8849 -42.1302 -179.9937 0.0232 -179.9996 -0.0011 179.9915 -0.0254 179.9665 0.0058 -154.8095 0.0017 -0.8846 153.9265 179.9832 0.0054 -0.0151 -179.9929 -179.9458 0.0321 0.0126 179.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3252 LenP2D= 11113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.91D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00605 0.00796 0.02337 0.02355 0.02358 0.02389 0.02442 0.02608 0.03397 0.03500 0.03749 0.03985 0.04630 0.08895 0.12037 0.12354 0.15027 0.16007 0.18128 0.18998 0.24713 0.24828 0.25071 0.25992 0.26629 0.26990 0.31234 0.33678 0.34176 0.35650 0.35773 0.35919 0.36146 0.36270 0.36377 0.45048 0.47036 0.47673 0.51014 0.53191 0.56304 0.60848 RFO step: Lambda=-3.47168716D-07. 1 2 0.00092515 0.00000065 0.00001182 0.00001180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43808 3.43866 2.78484 2.78437 2.59951 2.60360 2.52861 2.60369 2.52823 2.91613 2.06713 2.07156 2.07190 2.06718 2.67162 2.67238 2.05746 2.26193 2.26084 2.02406 2.02369 2.02228 2.04524 2.08857 2.06143 2.01532 2.04524 2.02391 2.06123 2.08980 2.01367 2.05171 2.05245 2.17773 2.04281 2.06134 2.17899 2.04361 2.06019 2.17934 1.98167 2.15126 2.15018 2.25465 -0.22090 0.22259 -2.25232 2.33876 -0.85504 0.84527 -2.34853 3.04295 -0.04231 3.14095 0.00968 -3.04313 0.04211 -3.14102 -0.00928 -2.61647 -0.00156 0.00020 2.61511 -3.11288 0.01547 0.01828 -3.13655 3.11315 -0.01520 -0.01850 3.13632 0.00002 -0.00003 0.00007 0.00002 -0.00005 -0.00003 -0.00005 0.00003 0.00011 0.00003 0.00003 0.00000 -0.00004 0.00002 0.00011 -0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00003 0.00009 0.00001 0.00003 -0.00005 0.00009 -0.00013 0.00008 -0.00011 0.00003 -0.00008 0.00003 0.00005 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00009 -0.00013 -0.00020 -0.00008 0.00014 0.00013 -0.00007 0.00020 0.00013 0.00004 0.00011 0.00000 0.00003 0.00004 0.00008 -0.00006 0.00006 -0.00059 -0.00006 0.00004 -0.00009 0.00007 0.00032 -0.00019 0.00034 -0.00031 0.00021 -0.00039 0.00058 -0.00083 0.00028 0.00005 0.00000 -0.00005 0.00008 -0.00010 0.00002 -0.00020 0.00012 0.00009 -0.00002 -0.00007 0.00009 0.00015 0.00015 -0.00121 -0.00147 -0.00142 -0.00160 -0.00120 -0.00138 -0.00020 0.00000 0.00028 -0.00033 0.00033 0.00013 -0.00040 0.00005 0.00014 0.00029 -0.00027 -0.00012 -0.00014 -0.00025 0.00048 0.00037 0.00012 0.00023 -0.00033 -0.00022 0.00022 0.00009 0.00032 0.00032 -0.00020 -0.00010 -0.00017 -0.00009 0.00015 0.00003 -0.00001 -0.00003 -0.00022 0.00003 0.00019 -0.00008 -0.00010 0.00033 -0.00021 -0.00004 -0.00015 0.00011 0.00026 -0.00026 0.00033 -0.00027 0.00053 -0.00111 0.00042 -0.00032 0.00022 -0.00027 0.00007 0.00022 0.00016 -0.00008 -0.00007 0.00005 0.00000 -0.00004 0.00007 -0.00015 0.00008 0.00074 0.00070 0.00008 0.00052 0.00013 0.00073 0.00023 0.00084 0.00033 -0.00032 0.00081 -0.00018 -0.00033 0.00030 -0.00064 0.00022 0.00077 0.00150 0.00030 0.00103 -0.00040 -0.00036 0.00061 0.00065 0.00023 0.00020 -0.00063 -0.00067 0.00013 -0.00004 0.00011 0.00023 -0.00006 0.00003 -0.00023 0.00011 0.00027 0.00011 0.00010 -0.00002 -0.00018 0.00006 0.00027 -0.00014 -0.00003 -0.00022 -0.00023 0.00000 -0.00024 0.00019 0.00058 -0.00044 0.00067 -0.00058 0.00075 -0.00150 0.00100 -0.00115 0.00050 -0.00022 0.00007 0.00017 0.00025 -0.00018 -0.00005 -0.00016 0.00012 0.00005 0.00005 -0.00022 0.00017 0.00090 0.00085 -0.00113 -0.00096 -0.00132 -0.00090 -0.00094 -0.00051 0.00013 -0.00032 0.00110 -0.00051 -0.00001 0.00043 -0.00103 0.00027 0.00090 0.00180 0.00002 0.00091 -0.00054 -0.00060 0.00109 0.00102 0.00035 0.00042 -0.00096 -0.00089 3.43821 3.43862 2.78494 2.78460 2.59945 2.60363 2.52838 2.60380 2.52851 2.91624 2.06723 2.07154 2.07172 2.06725 2.67190 2.67224 2.05743 2.26172 2.26061 2.02406 2.02345 2.02247 2.04582 2.08812 2.06210 2.01474 2.04599 2.02241 2.06223 2.08865 2.01417 2.05149 2.05252 2.17789 2.04306 2.06116 2.17894 2.04346 2.06031 2.17939 1.98171 2.15104 2.15035 2.25555 -0.22005 0.22145 -2.25328 2.33744 -0.85594 0.84433 -2.34905 3.04308 -0.04263 -3.14114 0.00917 -3.04314 0.04254 3.14113 -0.00901 -2.61556 0.00024 0.00023 2.61603 -3.11341 0.01487 0.01937 -3.13553 3.11351 -0.01478 -0.01946 3.13544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000043 0.003692 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.906774e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 6 6 7 7 9 10 11 9 10 6 7 8 8 9 8 10 7 12 13 14 15 11 11 16 1.8194 1.8197 1.4737 1.4734 1.3756 1.3778 1.3381 1.3778 1.3379 1.5432 1.0939 1.0962 1.0964 1.0939 1.4138 1.4142 1.0888 -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 = -0.0001|-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 = 0.0001|-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 6 7 8 8 3 3 7 7 12 3 3 6 6 14 3 3 4 1 1 4 2 2 5 9 9 10 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 9 10 12 13 12 13 13 14 15 14 15 15 4 5 5 4 11 11 5 11 11 10 16 16 129.5993 129.5365 115.9702 115.9488 115.8682 117.1835 119.666 118.1111 115.4692 117.1838 115.9617 118.0999 119.7365 115.3746 117.5541 117.5966 124.7746 117.0445 118.1061 124.8469 117.0905 118.0401 124.8671 113.5411 123.2581 123.1962 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 8 8 8 8 6 6 7 7 9 9 8 8 10 10 8 8 12 12 13 13 1 1 4 4 2 2 5 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 6 6 7 7 8 8 8 8 8 8 9 9 8 8 10 10 7 7 7 7 11 11 11 11 11 11 11 12 13 14 15 4 5 4 5 3 5 1 11 3 4 2 11 14 15 14 15 10 16 10 16 9 16 9 129.182 -12.6568 12.7532 -129.0487 134.0012 -48.9902 48.4303 -134.5611 174.3483 -2.424 -180.037 0.5549 -174.3584 2.4126 180.0326 -0.5317 -149.9126 -0.0893 0.0116 149.835 -178.3547 0.8864 1.0476 -179.7113 178.3705 -0.8711 -1.0602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.99029999999993 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.404873 0.000000 4.938613 4.938973 0.000000 2.591243 4.443008 2.351136 0.000000 4.443019 2.591428 2.351287 2.409927 0.000000 6.218528 5.182961 1.468720 3.654398 2.844197 0.000000 6.149743 5.263851 1.468713 3.602121 2.909487 1.485311 0.000000 3.831580 3.831763 1.417478 1.346707 1.346792 2.509689 2.509363 0.000000 1.714992 3.945483 3.564561 1.349336 2.729561 4.741463 4.702310 2.273321 0.000000 3.945415 1.715280 3.564387 2.729244 1.349145 4.168457 4.211642 2.273071 2.335832 0.000000 2.702617 2.702614 4.102734 2.407018 2.407123 5.016142 5.015597 2.685255 1.379926 1.379997 0.000000 6.800173 6.183548 2.132206 4.284420 3.845253 1.080328 2.215131 3.334209 5.460839 5.133985 5.880658 0.000000 6.377718 4.510471 2.175587 3.933231 2.530814 1.079527 2.223972 2.686538 4.791907 3.764827 4.789788 1.840801 0.000000 6.248210 4.659344 2.167688 3.836421 2.643617 2.224226 1.079959 2.673491 4.711264 3.834333 4.775279 3.132277 2.545482 0.000000 6.692870 6.297606 2.132448 4.208432 3.926707 2.216007 1.080071 3.333524 5.402677 5.192767 5.879253 2.519279 3.130634 1.843398 0.000000 2.900181 2.899933 5.186045 3.388532 3.388569 6.070739 6.070188 3.768567 2.161065 2.161150 1.083312 6.937640 5.776490 5.762105 6.936143 0.000000 0.9097306 0.6753921 0.3996514 -10.02856 -10.02741 -10.02657 -9.95760 -9.93691 -9.93386 -9.21776 -9.21454 -7.04317 -7.04000 -7.03008 -7.02850 -7.02689 -7.02521 -0.97857 -0.91896 -0.89120 -0.83982 -0.80609 -0.74950 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0.01047 -0.01110 -0.00144 0.03019 0.00148 0.06997 -0.06929 -0.00567 -0.05048 0.01498 0.00172 -0.08949 -0.20068 -0.06507 -0.03906 -0.15230 0.04142 -0.00056 0.00090 0.00530 -0.02028 -0.00018 0.00794 0.00992 -0.08994 -0.00012 -0.00127 -0.01257 -0.00080 0.00000 0.00028 -0.07962 0.00021 0.00052 0.00679 -0.04531 -0.08395 0.02253 -0.08448 0.00140 -0.00115 -0.02712 0.03503 -0.00734 0.04233 -0.00380 0.17783 -0.04676 0.00648 0.08430 0.01021 0.01044 0.01048 0.04398 0.01376 0.02372 -0.06470 -0.04106 0.13989 -0.07808 -0.00161 0.09002 -0.01967 -0.03356 0.02436 0.00704 -0.00247 0.00163 0.00406 0.00002 -0.01775 0.04673 0.00309 -0.07505 0.00496 0.00451 0.00126 0.00373 -0.00089 -0.01617 0.11459 -0.13280 0.06336 0.00297 0.18083 -0.00600 0.22152 0.27658 -0.22535 -0.26677 0.19305 -0.21786 -0.21701 -1.30626 -0.04105 -0.57993 -0.23055 0.25431 0.00002 -0.00003 -0.00666 -0.00658 0.02539 -0.00522 0.04056 0.00007 0.02484 -0.01404 0.00021 0.00107 -0.00022 -0.00959 -0.00948 -0.00296 0.00881 0.00728 0.00000 0.00012 0.00012 -0.00140 -0.00091 0.00085 0.00187 -0.00306 0.00183 0.00105 0.00049 0.00039 0.00329 0.00331 0.00005 -0.00006 0.00001 0.00085 0.00000 0.00084 0.01230 -0.00779 -0.00028 -0.02890 -0.00067 -0.00908 -0.00534 -0.00177 -0.04781 0.01345 0.00487 -0.00456 -0.09353 -0.03253 -0.02015 -0.08572 0.02234 -0.00067 0.00115 0.00675 -0.03984 0.00357 -0.00103 0.01257 -0.15396 -0.00070 -0.00131 -0.02565 0.02169 0.00030 0.00215 -0.29747 -0.00343 -0.00172 0.01237 -0.13789 -0.36094 0.13819 -0.55187 -0.03261 0.01671 -0.08495 -0.03676 0.05337 0.05962 -0.05901 1.48539 -0.55038 0.16523 1.84668 0.13827 -1.01367 0.01642 -0.08392 0.16149 -0.01329 -0.47626 -0.36445 2.03290 -1.22909 0.29407 1.47178 0.21938 -1.66459 1.08794 0.90697 1.74197 -0.18873 0.86848 -0.27928 -0.35333 1.86390 0.00118 1.01534 -0.12143 -0.10289 0.23725 -1.09803 0.21888 -0.16072 0.87455 -0.70604 -0.68074 -0.14713 -0.97999 -0.00475 -2.00509 -1.07588 0.19318 0.37593 -0.35378 0.34022 0.52182 3.72258 0.10398 2.54803 1.22142 -1.42758 -0.00077 -0.00004 -0.08738 -0.00917 -0.12405 0.01488 -0.35610 -0.00170 -0.08338 0.16980 -0.00373 -0.04850 0.00612 0.01822 0.11122 0.04703 -0.10245 -0.07220 -0.00021 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74384 1.22400 0.97484 1.00917 1.09822 0.90608 1.79366 1.79340 1.80141 0.22726 0.22731 0.22737 0.81634 0.81322 0.90681 0.71167 0.72307 0.93415 0.74384 1.22401 0.97480 1.00920 1.09749 0.90615 1.80396 1.78312 1.80148 0.22651 0.22810 0.22737 0.94688 0.68248 0.90762 0.93436 0.50734 0.93616 1.15951 0.83053 0.85749 0.77871 0.86730 1.19077 0.94765 -0.05930 0.34208 0.17092 1.15976 0.83023 0.89659 0.71861 0.92684 1.15195 0.85830 -0.18115 0.24623 0.25700 1.15971 0.83029 0.88888 0.71564 1.05719 1.02278 0.87568 0.11536 0.03582 0.28953 1.17424 0.81424 0.75568 0.59438 0.85543 0.93326 0.88717 0.15460 0.17425 0.08680 1.17425 0.81422 0.75674 0.59577 0.85606 0.93520 0.88044 0.16230 0.17772 0.08558 1.17439 0.81427 0.78996 0.31377 0.89392 0.87687 0.77992 -0.02874 0.34521 0.20673 1.17435 0.81407 0.77254 0.49964 0.87473 0.91066 0.80493 -0.00879 0.11988 0.23104 1.17437 0.81403 0.77507 0.49155 0.93141 0.84999 0.80715 0.12074 -0.01719 0.22677 1.17425 0.81412 0.75316 0.42429 0.95800 0.90117 0.81501 0.15457 -0.10406 0.20997 0.52040 0.22637 0.51578 0.22050 0.51701 0.22509 0.52071 0.22359 0.50741 0.20751 -0.2934 -2.0331 0.2264 2.0666 -67.1457 -86.3482 -74.5508 1.4654 0.2396 0.4489 8.8692 -10.3333 1.4641 1.4654 0.2396 0.4489 78.6157 10.9538 -0.7219 18.1365 7.6784 -0.3088 29.8930 7.4460 0.2924 1.1142 -1777.0317 -1316.8205 -135.4159 84.3124 -3.1254 35.2822 1.8223 1.3906 -0.3269 -528.9079 -321.3180 -240.4488 2.8319 1.3663 16.0504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.99029999999993 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.556818 0.000000 5.054605 5.056029 0.000000 2.704501 4.569862 2.354559 0.000000 4.570064 2.705259 2.355127 2.441719 0.000000 6.342924 5.632758 1.473671 3.663924 3.111609 0.000000 5.624714 6.346850 1.473424 3.106276 3.666405 1.543151 0.000000 3.979897 3.980361 1.375599 1.377766 1.377811 2.578428 2.577538 0.000000 1.819356 4.056324 3.551716 1.338083 2.750916 4.810161 4.412732 2.302892 0.000000 4.056707 1.819662 3.551731 2.750397 1.337884 4.416895 4.810834 2.302494 2.365510 0.000000 2.780697 2.780356 4.122772 2.439469 2.439874 5.223779 5.221881 2.750357 1.413763 1.414161 0.000000 7.228756 6.141688 2.185162 4.524755 3.752386 1.093879 2.291033 3.377380 5.666346 5.090257 6.008010 0.000000 6.527688 5.329339 2.202145 3.967922 3.081611 1.096223 2.275337 2.861351 4.952006 4.297181 5.192366 1.851916 0.000000 5.316351 6.533309 2.202070 3.072957 3.971779 2.275353 1.096402 2.860199 4.290083 4.953344 5.189330 3.192928 2.576088 0.000000 6.134338 7.231352 2.186045 3.748654 4.526457 2.291843 1.093906 3.377105 5.086732 5.666311 6.005898 2.627150 3.193276 1.851125 0.000000 2.950882 2.948800 5.210965 3.425969 3.425840 6.296716 6.294833 3.839091 2.207354 2.207088 1.088763 7.074467 6.212800 6.209758 7.072275 0.000000 0.7838673 0.6861708 0.3703990 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= 129 129 129 129 130 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3222 LenP2D= 10913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1315.05285215491 -1315.05559854985 -0.002746394942 -1315.20327093855 -0.147672388703 -1315.19729809421 0.005972844342 -1315.22857197164 -0.031273877427 -1315.23249275438 -0.003920782743 -1315.23266736742 -0.000174613035 -1315.23268846549 -0.000021098070 -1315.23268954786 -0.000001082376 -1315.23268875856 0.000000789306 -1315.23268898095 -0.000000222399 -1315.23268893757 0.000000043385 -1315.23268899591 -0.000000058341 -1315.23268899817 -0.000000002261 -1315.23268899831 -0.000000000138 -1315.23268899829 0.000000000023 -1315.23268899832 -0.000000000031 -1315.23268900 17 1.311851446585e+03 -4.587406810008e+03 1.219853787687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15420243e-01 -7.99869282e-01 8.90727359e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.034771729 0.026543671 0.000334091 -0.011458469 -0.044029084 0.000584885 -0.023709024 0.039419259 -0.007006991 -0.003761531 0.004788210 0.000586255 -0.010973809 -0.012082872 -0.000049035 0.006413895 -0.008784884 -0.015698781 0.006719782 -0.002603481 0.018631439 0.029517958 0.008196977 0.000150704 0.029520960 0.007350946 -0.000191895 0.026788307 0.009718784 -0.001005883 -0.025390545 -0.009691583 0.000405645 0.007033219 0.002945001 -0.007220032 0.000460708 -0.011933843 -0.002483875 0.001134079 -0.011550155 0.005377617 0.007326740 0.003557855 0.007556401 -0.004850539 -0.001844800 0.000029456 0.044029084 0.015279137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1315.26291563091 -1315.26293789091 -0.000022260004 -1315.26293711241 0.000000778500 -1315.26293843706 -0.000001324644 -1315.26293850741 -0.000000070350 -1315.26293852303 -0.000000015620 -1315.26293852359 -0.000000000565 -1315.26293852365 -0.000000000053 -1315.26293852366 -0.000000000010 -1315.26293852 9 1.310986994587e+03 -4.546916394716e+03 1.200328720918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 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 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 -100.718785 -100.718762 -14.052952 -14.033024 -14.032959 -10.037144 -10.024395 -10.024364 -9.965532 -9.965415 -9.948423 -9.197768 -9.197724 -7.023634 -7.023608 -7.010144 -7.010115 -7.009017 -7.008990 -0.968165 -0.922741 -0.868797 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0.00030 0.00029 0.03267 0.06072 -0.14594 0.01565 -0.06056 -0.00013 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74385 1.22399 0.97498 1.00983 1.09581 0.91503 1.79545 1.79423 1.79744 0.22768 0.22794 0.22798 0.83230 0.81513 0.85278 0.80444 0.79533 0.87331 0.74385 1.22399 0.97498 1.00983 1.09581 0.91505 1.80140 1.78684 1.79888 0.22718 0.22855 0.22788 0.90862 0.72046 0.87106 0.91572 0.65626 0.90125 1.15934 0.83084 0.84294 0.73406 0.91301 1.03231 1.09827 -0.05515 0.20109 0.30500 1.15967 0.83039 0.88411 0.71991 0.94681 1.07162 0.93490 -0.08433 0.25123 0.24694 1.15967 0.83039 0.88411 0.71989 1.01989 0.99243 0.94106 0.03402 0.11291 0.26614 1.17432 0.81433 0.75489 0.60637 0.81594 0.89477 0.92370 0.11941 0.11303 0.17611 1.17432 0.81433 0.75481 0.60621 0.83307 0.90459 0.89694 0.13426 0.12321 0.15095 1.17440 0.81436 0.78328 0.30834 0.87511 0.85004 0.82101 -0.00052 0.24534 0.22396 1.17448 0.81412 0.76705 0.53176 0.86937 0.85018 0.80150 0.02334 0.13100 0.18558 1.17448 0.81412 0.76704 0.53182 0.90390 0.81028 0.80665 0.08525 0.06326 0.19165 1.17431 0.81420 0.75211 0.45076 0.94896 0.85855 0.83246 0.18577 -0.04372 0.14529 0.51305 0.23469 0.51046 0.23664 0.51038 0.23669 0.51303 0.23487 0.50415 0.21104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N C C C C C C H H H H H -0.007491 -0.007603 -0.061718 0.038734 0.039500 -0.392872 -0.392709 -0.095308 -0.148398 -0.148463 -0.118692 0.252263 0.252903 0.252931 0.252108 0.284815 0.00000 1.00658812e+00 -6.49091896e-02 4.59693163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5585 -0.1650 1.1684 2.8175 -63.8852 -83.7229 -79.4849 2.4940 2.5027 -3.5684 11.8125 -8.0253 -3.7872 2.4940 2.5027 -3.5684 112.0590 46.4041 20.1972 37.4905 13.4729 3.7872 32.1289 15.8723 9.4378 3.3679 -1805.3413 -1205.7922 -439.6509 -49.2640 7.4355 -69.2031 -301.8201 35.7965 -298.2484 -503.8466 -396.6712 -276.6814 -93.4281 14.7639 -26.3868 0 -1315.2629385 9.693E-9 7.701E-5 8.7823069,-5.9665995,-2.8157075,1.8542638,1.8606662,-2.6530373 C01 [X(C6H5Cl2N3)] 1.0065881 -0.0649092 0.4596932 @ -0.000023669 0.000032413 -0.000020854 -0.000001075 0.000039908 0.000003572 -0.000068308 0.000065688 -0.000098828 0.000011630 -0.000012810 -0.000020689 0.000120122 -0.000014281 -0.000030890 -0.000036337 0.000001037 0.000010070 -0.000070683 -0.000088883 0.000305762 -0.000029733 0.000048813 -0.000047790 0.000124924 0.000084893 0.000140667 -0.000150670 -0.000065277 0.000080684 -0.000013071 -0.000079479 -0.000108630 0.000041681 -0.000040081 0.000001439 0.000053716 -0.000039876 -0.000035340 0.000046523 0.000047748 -0.000037036 -0.000003071 -0.000022448 -0.000144912 -0.000001980 0.000042635 0.000002774 184.99029999999993 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000096075 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.99029999999993 0 1 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28173.inp" -scrdir="/scratch/" chk=000096075-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 000096075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 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 (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| 0.000356 0.000090 0.009495 0.003694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.3377655388 136 308 136 48 48 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.99029999999993 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.556818 0.000000 5.054604 5.056029 0.000000 2.704501 4.569863 2.354559 0.000000 4.570064 2.705258 2.355127 2.441719 0.000000 6.342924 5.632758 1.473672 3.663923 3.111609 0.000000 5.624714 6.346850 1.473423 3.106275 3.666404 1.543151 0.000000 3.979898 3.980360 1.375599 1.377767 1.377810 2.578428 2.577538 0.000000 1.819356 4.056324 3.551715 1.338083 2.750915 4.810160 4.412731 2.302892 0.000000 4.056708 1.819661 3.551731 2.750398 1.337884 4.416896 4.810834 2.302494 2.365510 0.000000 2.780697 2.780355 4.122772 2.439469 2.439874 5.223779 5.221881 2.750357 1.413763 1.414161 0.000000 7.228756 6.141688 2.185162 4.524755 3.752386 1.093878 2.291033 3.377380 5.666345 5.090257 6.008009 0.000000 6.527688 5.329340 2.202146 3.967922 3.081612 1.096223 2.275337 2.861351 4.952006 4.297182 5.192366 1.851916 0.000000 5.316351 6.533309 2.202070 3.072956 3.971778 2.275353 1.096402 2.860199 4.290082 4.953345 5.189330 3.192927 2.576088 0.000000 6.134338 7.231352 2.186045 3.748654 4.526458 2.291842 1.093907 3.377106 5.086732 5.666312 6.005898 2.627149 3.193275 1.851126 0.000000 2.950882 2.948799 5.210965 3.425969 3.425840 6.296716 6.294833 3.839091 2.207355 2.207088 1.088763 7.074467 6.212800 6.209758 7.072276 0.000000 C6H5Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.99029999999993 AuxInfo=1/0/N:6,7,11,9,10,8,1,2,4,5,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:16ClClNN2N2CCC3C3C3C3HHHHH/rB:;;;;s3;s3s6;s3s4s5;s1s4;s2s5;s9s10;s6;s6;s7;s7;s11;/rC:;;;;;;;;;;;;;;;; 0.7838674 0.6861709 0.3703990 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= 3570 NPrTT= 17635 LenC2= 3222 LenP2D= 10913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1315.10054464075 -1315.08531244450 0.015232196256 -1315.22807454235 -0.142762097852 -1315.21750405786 0.010570484490 -1315.25933081834 -0.041826760482 -1315.26247702362 -0.003146205276 -1315.26272471535 -0.000247691730 -1315.26276981429 -0.000045098939 -1315.26277066944 -0.000000855148 -1315.26290692690 -0.000136257467 -1315.26290716154 -0.000000234638 -1315.26290710097 0.000000060575 -1315.26290719830 -0.000000097336 -1315.26290719964 -0.000000001340 -1315.26290720020 -0.000000000558 -1315.26290720020 -0.000000000004 -1315.26290720020 0.000000000000 -1315.26290720 17 1.310986878095e+03 -4.546916073933e+03 1.200328523100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689229. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.28D-15 1.96D-09 XBig12= 3.30D+02 1.40D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.28D-15 1.96D-09 XBig12= 8.44D+01 2.27D+00. 48 vectors produced by pass 2 Test12= 8.28D-15 1.96D-09 XBig12= 7.54D-01 2.00D-01. 48 vectors produced by pass 3 Test12= 8.28D-15 1.96D-09 XBig12= 1.08D-03 8.06D-03. 42 vectors produced by pass 4 Test12= 8.28D-15 1.96D-09 XBig12= 3.36D-07 9.46D-05. 10 vectors produced by pass 5 Test12= 8.28D-15 1.96D-09 XBig12= 4.32D-11 7.28D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.96D-09 XBig12= 1.04D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.765 -0.024 130.725 -4.076 -0.002 46.846 278.508 -0.046 258.050 -18.036 0.054 72.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.600S 2017-06-29T15:41:20.000+02:00 -100.71879 -100.71877 -14.05296 -14.03302 -14.03296 -10.03714 -10.02440 -10.02436 -9.96554 -9.96542 -9.94842 -9.19778 -9.19773 -7.02364 -7.02362 -7.01015 -7.01012 -7.00903 -7.00900 -0.96816 -0.92274 -0.86880 -0.80635 -0.77768 -0.73702 -0.69162 -0.60674 -0.58076 -0.57877 -0.51032 -0.50990 -0.47534 -0.46420 -0.42217 -0.41045 -0.39949 -0.36605 -0.35093 -0.34876 -0.33468 -0.33139 -0.29012 -0.28348 -0.28077 -0.27010 -0.26910 -0.23554 -0.22168 -0.09076 -0.07936 -0.04723 -0.00876 0.03569 0.04200 0.06232 0.07888 0.08610 0.12165 0.13634 0.15116 0.16262 0.19073 0.20212 0.20335 0.22516 0.23585 0.24738 0.25457 0.25871 0.26828 0.29901 0.30784 0.32517 0.33303 0.33675 0.35617 0.37163 0.37306 0.38860 0.39573 0.39877 0.41619 0.41908 0.46341 0.48087 0.51548 0.54334 0.57788 0.59760 0.60222 0.62951 0.65130 0.66822 0.68283 0.69393 0.70530 0.71193 0.73657 0.74937 0.77076 0.79468 0.82353 0.85941 0.86751 0.88286 0.93422 1.00617 1.00663 1.03907 1.08128 1.11997 1.16328 1.22556 1.23638 1.33388 1.42175 1.43447 5.85574 5.86650 5.87984 5.87986 5.89274 5.89861 8.73428 8.86860 22.28988 22.41471 22.43862 22.45147 22.54817 22.64199 31.44764 31.50950 31.50979 217.62647 217.78438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N C C C C C C H H H H H -0.007477 -0.007603 -0.061666 0.038914 0.039668 -0.392888 -0.392681 -0.095766 -0.148442 -0.148500 -0.118600 0.252259 0.252930 0.252932 0.252094 0.284825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N C C C C C C -0.007477 -0.007603 -0.061666 0.038914 0.039668 0.112301 0.112345 -0.095766 -0.148442 -0.148500 0.166225 0.00000 9.88022031e-01 -5.57238065e-04 5.02683291e-01 1.49765130e+02 -2.38215702e-02 1.30724982e+02 -4.07569914e+00 -1.94128207e-03 4.68463206e+01 -9.4032 -1.4717 -0.8500 0.0022 0.0022 0.0023 74.3721 97.0152 133.8802 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 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 74.3609 97.0149 133.8802 142.3537 181.7728 202.3400 233.9630 311.5667 356.7330 395.3515 454.8375 556.8877 575.8559 631.2860 745.4557 764.3781 764.8476 791.6796 823.4021 896.7777 941.6085 959.0879 1001.1726 1082.0077 1100.3997 1113.5733 1122.1348 1138.1675 1189.8424 1241.2923 1251.9089 1334.0275 1456.8572 1462.9618 1477.8372 1534.6918 1547.5214 3082.5028 3089.9164 3187.8983 3203.2748 3221.4160 3.4730 5.2139 5.9417 3.0487 16.6606 10.8814 5.1728 6.0422 17.3783 11.7770 6.7506 6.0433 12.3908 5.0323 7.0834 6.6450 12.7768 1.0480 1.4460 6.5688 6.0838 4.7801 1.0998 1.6975 1.3073 1.3297 1.4376 1.4615 6.4661 5.7899 5.3621 3.9583 6.3450 1.0840 1.1859 9.9104 10.4729 1.0487 1.0608 1.1189 1.1176 1.0961 0.0113 0.0289 0.0627 0.0364 0.3243 0.2625 0.1668 0.3456 1.3030 1.0846 0.8228 1.1042 2.4209 1.1816 2.3192 2.2875 4.4037 0.3870 0.5776 3.1125 3.1781 2.5906 0.6495 1.1709 0.9327 0.9715 1.0665 1.1155 5.3935 5.2562 4.9514 4.1504 7.9344 1.3669 1.5260 13.7526 14.7771 5.8707 5.9671 6.6996 6.7565 6.7017 2.8977 9.5990 6.5423 0.0400 1.7843 0.0055 20.4565 0.8854 5.2791 11.0592 5.2818 0.5546 0.0017 12.8243 22.7716 0.4188 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