Gaussian 09 GINC-KIMIK2035 CBGUSER 000145740 EM64L-G09RevD.01 21-Jul-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 226.19089999999989 0 1 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3408.inp" -scrdir="/scratch/" chk=000145740.chk nprocshared=4 mem=7GB #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 000145740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 7 7 9 9 10 11 11 12 12 13 14 14 15 15 16 8 10 5 5 8 13 7 10 16 8 9 11 17 12 13 18 14 19 20 15 21 16 22 23 1.7906 1.7854 1.254 1.254 1.3519 1.3519 1.4217 1.3513 1.352 1.3856 1.3905 1.3906 1.0868 1.3851 1.3856 1.084 1.3905 1.0852 1.085 1.3904 1.0858 1.3855 1.084 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 2 2 3 10 5 5 8 1 1 4 7 7 11 1 1 6 9 9 13 10 10 14 4 4 11 12 12 15 14 14 16 6 6 15 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 3 7 7 16 8 9 9 4 7 7 11 17 17 6 12 12 13 18 18 14 19 19 11 20 20 15 21 21 16 22 22 15 23 23 101.0006 116.3673 122.1691 118.9142 118.9167 116.3185 123.098 118.9947 117.9073 114.5063 121.4508 124.0429 119.7317 122.412 117.8563 116.4943 119.3741 124.1315 117.9064 121.0373 121.0563 117.8615 122.2142 119.9244 124.0444 115.1679 120.7877 119.7383 120.1428 120.1189 117.908 121.0058 121.0862 124.0421 115.1584 120.7995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 13 13 8 8 2 2 3 3 16 16 10 10 5 5 9 9 5 5 8 8 7 7 17 17 1 1 6 6 9 9 18 18 10 10 19 19 12 12 21 21 14 14 22 22 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 8 8 10 10 8 8 13 13 7 7 7 7 10 10 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 7 6 12 1 7 11 20 8 9 8 9 1 12 15 23 1 4 1 4 11 17 11 17 13 18 13 18 14 19 14 19 4 20 4 20 15 21 15 21 16 22 16 22 6 23 6 23 60.0185 -120.0043 60.0769 -119.9975 179.994 0.0175 -0.0164 179.9729 -179.9661 0.0031 0.0061 179.9754 179.9235 0.0019 -0.0108 179.984 -0.0143 179.9607 -179.9838 -0.0089 -179.9726 0.0258 -0.0017 179.9967 0.0027 -179.9946 -179.9958 0.0069 -179.9151 0.0982 0.0045 -179.9822 0.0068 -179.9819 -179.9959 0.0154 -0.0023 -179.9982 179.9847 -0.0112 -0.0057 -179.9858 179.9902 0.0102 0.0129 -179.9816 179.9929 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33767 LenC2= 5924 LenP2D= 19673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.39D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00899 0.01571 0.01927 0.02103 0.02149 0.02209 0.02216 0.02237 0.02241 0.02249 0.02257 0.02269 0.02295 0.02306 0.02348 0.02500 0.02799 0.03561 0.09327 0.15452 0.15844 0.15985 0.16000 0.16001 0.16004 0.16034 0.20304 0.21650 0.22105 0.22250 0.22750 0.23399 0.24626 0.24799 0.25113 0.25456 0.26521 0.29882 0.34764 0.35189 0.35298 0.35400 0.35447 0.35476 0.35519 0.35656 0.38851 0.40749 0.43680 0.45027 0.45604 0.45878 0.47415 0.47695 0.48838 0.52737 0.52863 0.53911 0.54726 0.56780 0.78801 0.79700 RFO step: Lambda=-5.53127639D-08. 1 2 0.00048240 0.00000011 0.00000009 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.45311 3.53402 2.44456 2.44956 2.57628 2.56213 2.77796 2.55606 2.57905 2.70301 2.67419 2.65391 2.06612 2.66718 2.67819 2.06550 2.67232 2.06584 2.07054 2.67155 2.06907 2.67243 2.06824 2.07042 1.71541 2.08887 2.16241 2.06919 2.05158 2.04933 2.14188 2.05011 2.09120 2.04096 2.14453 2.09767 2.07927 2.06322 2.14070 2.04223 2.07045 2.16747 2.05622 2.11939 2.10755 2.05733 2.10173 2.12409 2.15291 2.01857 2.11170 2.07557 2.09933 2.10829 2.06994 2.11688 2.09636 2.14662 2.02189 2.11465 0.12287 -3.01105 1.42984 -1.79195 -3.11782 0.01632 0.00193 -3.13689 3.06136 -0.08124 -0.08299 3.05760 3.07410 0.01761 -0.01372 3.13498 -0.03178 3.11772 3.11084 -0.02284 -3.12968 0.01147 0.01094 -3.13110 0.00644 3.14092 -3.13469 -0.00021 -3.06498 0.08572 -0.00977 3.14092 -0.01351 3.12517 3.13515 -0.00936 -0.00238 -3.14076 3.12998 -0.00840 0.00574 -3.14072 -3.13909 -0.00236 0.00240 3.13652 -3.13439 -0.00026 -0.00001 -0.00006 -0.00003 -0.00011 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00000 -0.00004 -0.00007 0.00000 0.00006 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00018 -0.00017 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00011 -0.00013 0.00012 0.00019 -0.00002 0.00021 0.00008 0.00008 -0.00047 -0.00048 -0.00034 -0.00034 -0.00002 -0.00008 -0.00007 -0.00001 -0.00009 -0.00033 -0.00008 -0.00033 0.00015 0.00016 0.00015 0.00016 0.00013 0.00012 0.00012 0.00011 0.00004 0.00017 0.00012 0.00025 -0.00026 -0.00025 -0.00025 -0.00024 -0.00001 -0.00006 -0.00014 -0.00019 -0.00013 -0.00008 -0.00008 -0.00003 0.00017 0.00011 0.00013 0.00007 0.00007 -0.00021 -0.00003 -0.00015 0.00002 0.00002 0.00006 -0.00008 0.00003 0.00002 -0.00006 0.00002 0.00000 0.00008 -0.00003 0.00000 -0.00008 0.00001 0.00000 0.00005 -0.00001 -0.00006 0.00001 -0.00001 -0.00011 0.00000 0.00009 -0.00011 0.00002 0.00008 0.00001 -0.00003 0.00001 -0.00007 0.00009 -0.00001 0.00000 0.00007 -0.00007 -0.00008 0.00016 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00042 0.00007 0.00008 0.00036 -0.00018 0.00017 0.00002 -0.00005 0.00055 0.00058 0.00052 0.00055 0.00015 -0.00016 -0.00004 0.00015 0.00017 -0.00020 0.00014 -0.00023 0.00007 0.00005 0.00009 0.00007 0.00009 0.00017 0.00011 0.00019 -0.00010 -0.00027 0.00021 0.00004 -0.00015 -0.00008 -0.00023 -0.00016 -0.00005 -0.00009 0.00012 0.00008 -0.00012 -0.00016 -0.00009 -0.00013 0.00018 -0.00002 0.00022 0.00002 0.00005 -0.00032 -0.00003 -0.00019 -0.00005 0.00002 0.00012 -0.00011 0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00012 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00007 0.00000 0.00011 -0.00015 0.00004 0.00008 0.00004 -0.00005 0.00001 -0.00008 0.00008 0.00001 -0.00002 0.00005 -0.00004 0.00010 -0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00053 -0.00007 0.00020 0.00055 -0.00020 0.00039 0.00010 0.00002 0.00008 0.00010 0.00018 0.00021 0.00013 -0.00024 -0.00010 0.00014 0.00008 -0.00054 0.00006 -0.00056 0.00022 0.00021 0.00025 0.00023 0.00022 0.00029 0.00023 0.00030 -0.00006 -0.00010 0.00033 0.00029 -0.00041 -0.00033 -0.00048 -0.00040 -0.00006 -0.00014 -0.00002 -0.00011 -0.00025 -0.00025 -0.00017 -0.00016 0.00035 0.00009 0.00034 0.00009 3.45316 3.53371 2.44453 2.44937 2.57623 2.56215 2.77809 2.55595 2.57906 2.70300 2.67415 2.65393 2.06612 2.66729 2.67817 2.06550 2.67227 2.06583 2.07054 2.67158 2.06907 2.67239 2.06825 2.07041 1.71534 2.08887 2.16252 2.06905 2.05162 2.04940 2.14191 2.05007 2.09120 2.04088 2.14460 2.09768 2.07925 2.06327 2.14066 2.04232 2.07044 2.16741 2.05623 2.11940 2.10753 2.05735 2.10169 2.12410 2.15289 2.01858 2.11171 2.07555 2.09935 2.10828 2.06995 2.11690 2.09632 2.14658 2.02193 2.11465 0.12340 -3.01112 1.43004 -1.79140 -3.11802 0.01670 0.00203 -3.13686 3.06144 -0.08114 -0.08281 3.05780 3.07423 0.01737 -0.01382 3.13512 -0.03170 3.11718 3.11089 -0.02341 -3.12945 0.01168 0.01119 -3.13086 0.00666 3.14120 -3.13446 0.00009 -3.06504 0.08562 -0.00945 3.14121 -0.01392 3.12484 3.13467 -0.00976 -0.00244 -3.14090 3.12996 -0.00850 0.00549 -3.14097 -3.13925 -0.00253 0.00274 3.13661 -3.13405 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.002130 0.000482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.564322e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 7 7 9 9 10 11 11 12 12 13 14 14 15 15 16 8 10 5 5 8 13 7 10 16 8 9 11 17 12 13 18 14 19 20 15 21 16 22 23 1.8273 1.8701 1.2936 1.2963 1.3633 1.3558 1.47 1.3526 1.3648 1.4304 1.4151 1.4044 1.0933 1.4114 1.4172 1.093 1.4141 1.0932 1.0957 1.4137 1.0949 1.4142 1.0945 1.0956 -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 = -0.0001|-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 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 8 8 2 2 3 10 5 5 8 1 1 4 7 7 11 1 1 6 9 9 13 10 10 14 4 4 11 12 12 15 14 14 16 6 6 15 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 3 7 7 16 8 9 9 4 7 7 11 17 17 6 12 12 13 18 18 14 19 19 11 20 20 15 21 21 16 22 22 15 23 23 98.2856 119.6834 123.897 118.556 117.5468 117.4178 122.7205 117.4629 119.8167 116.9383 122.8724 120.1879 119.1332 118.2137 122.6531 117.011 118.6278 124.1869 117.8127 121.4322 120.7538 117.8765 120.4201 121.7013 123.3526 115.6555 120.9917 118.9212 120.2827 120.7959 118.5986 121.2881 120.1127 122.992 115.846 121.1607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 13 13 8 8 2 2 3 3 16 16 10 10 5 5 9 9 5 5 8 8 7 7 17 17 1 1 6 6 9 9 18 18 10 10 19 19 12 12 21 21 14 14 22 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 8 8 10 10 8 8 13 13 7 7 7 7 10 10 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 7 6 12 1 7 11 20 8 9 8 9 1 12 15 23 1 4 1 4 11 17 11 17 13 18 13 18 14 19 14 19 4 20 4 20 15 21 15 21 16 22 16 22 6 23 6 7.0402 -172.5204 81.9238 -102.6713 -178.6382 0.9348 0.1105 -179.7305 175.4029 -4.6546 -4.7551 175.1874 176.1327 1.0092 -0.7859 179.621 -1.8209 178.6323 178.2379 -1.3089 -179.3174 0.6571 0.6269 -179.3986 0.369 179.9612 -179.6043 -0.0121 -175.6102 4.9115 -0.56 179.9617 -0.774 179.0588 179.6309 -0.5363 -0.1366 -179.9522 179.3346 -0.481 0.3289 -179.95 -179.8565 -0.1354 0.1373 179.7094 -179.5872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.19089999999989 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.367921 0.000000 2.623590 2.195377 0.000000 2.653648 4.723508 4.137301 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74105 1.22732 0.97823 1.00584 1.09211 0.82738 1.78965 1.80525 1.80197 0.21166 0.20924 0.21007 0.59676 0.79491 0.74897 0.23707 0.67506 0.65250 1.13267 0.85889 0.98475 0.92386 0.94792 1.33567 1.03807 0.23149 0.42185 0.32773 1.13272 0.85880 0.99065 0.92827 1.09965 1.16643 1.04483 0.28840 0.32318 0.32479 1.15979 0.83022 0.89535 0.74129 1.07325 0.94171 0.90779 0.24079 -0.13608 0.24209 1.15950 0.83051 0.89548 0.59016 0.97445 1.01806 0.98485 0.10856 0.17294 0.23337 1.15975 0.83030 0.89031 0.73234 1.08930 0.87173 0.97298 0.18440 0.27358 -0.07539 1.17422 0.81391 0.76688 0.28485 0.93776 0.82235 0.88352 -0.15184 -0.04264 0.07381 1.17433 0.81396 0.74588 0.65472 0.88658 0.89235 0.81498 0.15904 0.16323 0.20098 1.17438 0.81401 0.76394 0.51458 0.90825 0.93368 0.78190 0.18028 0.01055 0.18453 1.17434 0.81405 0.75473 0.57485 0.89362 0.81895 0.88194 0.10117 0.23239 0.08702 1.17434 0.81410 0.75738 0.50038 0.89608 0.93618 0.81206 0.06483 0.00339 0.18879 1.17435 0.81407 0.75869 0.48954 0.90460 0.77568 0.95830 -0.09018 0.17664 0.21777 1.17441 0.81408 0.77572 0.48978 0.86887 0.95516 0.77319 0.15917 0.15846 0.19102 1.17441 0.81413 0.76400 0.47293 0.92647 0.76241 0.92979 0.11939 0.21855 -0.01655 1.17435 0.81414 0.75747 0.49037 0.92845 0.78431 0.92929 0.11052 0.20552 -0.01775 1.17439 0.81414 0.77230 0.47401 0.87473 0.77431 0.95502 0.14865 0.20754 0.17284 0.50896 0.18983 0.51524 0.23341 0.51551 0.21829 0.51982 0.21830 0.51881 0.23229 0.51726 0.23993 0.52125 0.22711 -2.1783 5.5215 -1.0411 6.0263 -79.3569 -103.0656 -95.0949 11.9908 -0.4430 -2.7442 13.1489 -10.5598 -2.5891 11.9908 -0.4430 -2.7442 -64.3254 57.1594 -33.7002 7.4830 55.2596 -15.2547 -10.4224 0.5418 -15.3230 -12.8017 -3132.1866 -1038.0333 -543.5895 50.1468 24.8836 93.6702 8.7006 27.4774 27.8657 -804.5507 -598.3246 -284.3720 -26.3752 -7.1483 -1.4686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.520882 0.000000 2.710282 2.285613 0.000000 2.730351 4.798959 4.204919 0.000000 3.230856 1.293605 1.296250 3.781973 0.000000 2.761261 6.740378 5.272036 3.221258 5.536906 0.000000 2.867456 2.377490 2.367232 2.421913 1.470036 4.730803 0.000000 1.827306 3.695091 2.844878 1.363307 2.545613 3.414643 1.430370 0.000000 4.171376 2.745333 3.630926 2.820093 2.466235 5.624634 1.415122 2.462001 0.000000 1.870124 6.205810 4.570165 2.793838 4.934654 1.352610 4.187078 2.796664 5.213180 0.000000 4.635885 4.149355 4.795003 2.441244 3.757221 5.483940 2.431039 2.810123 1.404387 5.192412 0.000000 2.831733 7.125470 5.443322 3.498343 5.849742 2.442752 5.083271 3.698866 6.040460 1.411409 5.899439 0.000000 4.008985 4.960464 4.972601 1.355818 4.224352 4.373148 2.754653 2.351070 2.416235 4.111045 1.417239 4.720998 0.000000 4.142660 8.442323 6.811376 4.414038 7.175421 2.835692 6.307661 4.887925 7.144052 2.420390 6.801244 1.414130 5.489472 0.000000 4.625386 8.863796 7.324773 4.689652 7.622065 2.442224 6.693016 5.272194 7.457652 2.757764 7.025379 2.435573 5.679622 1.413722 0.000000 4.035162 8.064725 6.619096 4.142531 6.866219 1.364775 5.970501 4.617599 6.742843 2.322121 6.395107 2.774546 5.144902 2.431569 1.414190 0.000000 5.025759 2.360778 3.919281 3.912620 2.632159 6.632816 2.158912 3.441831 1.093345 6.226257 2.196507 7.069233 3.431980 8.210121 8.533927 7.784838 0.000000 5.727007 4.818826 5.770400 3.420431 4.647424 6.421790 3.434622 3.902327 2.183569 6.202212 1.093015 6.856510 2.188030 7.668774 7.844289 7.237458 2.564327 0.000000 2.946977 6.972155 5.262436 3.771512 5.720317 3.416949 5.066303 3.809291 6.048412 2.179367 6.010462 1.093194 4.950679 2.195352 3.440781 3.866741 7.021837 6.969866 0.000000 4.806062 6.039786 6.034660 2.079696 5.319184 4.653394 3.849340 3.315799 3.422041 4.522481 2.192774 4.957525 1.095685 5.469371 5.559840 5.154093 4.364979 2.540351 5.266729 0.000000 5.012089 9.247262 7.604867 5.225147 7.987187 3.930587 7.126630 5.736061 7.925847 3.421499 7.537304 2.181774 6.220607 1.094907 2.186874 3.433782 8.985065 8.361051 2.540778 6.117621 0.000000 5.718456 9.927960 8.415979 5.638995 8.696320 3.420373 7.730320 6.316185 8.427094 3.851438 7.896820 3.439448 6.519323 2.191711 1.094468 2.179645 9.509732 8.647645 4.367746 6.262335 2.542703 0.000000 4.848847 8.617808 7.289760 4.808697 7.480067 2.089672 6.582153 5.316576 7.265807 3.295312 6.868811 3.869425 5.667167 3.436718 2.191749 1.095617 8.275725 7.639539 4.960951 5.605698 4.359883 2.530220 0.000000 1.0079228 0.2929041 0.2465780 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33767 LenC2= 5843 LenP2D= 19293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.62D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1096.58608002344 -1096.69878159790 -0.112701574456 -1096.86683465194 -0.168053054042 -1096.77016886929 0.096665782643 -1096.86353869608 -0.093369826790 -1096.90901121978 -0.045472523692 -1096.91817630998 -0.009165090200 -1096.91925512102 -0.001078811040 -1096.91932899332 -0.000073872308 -1096.91933436070 -0.000005367380 -1096.91939537492 -0.000061014211 -1096.91939528832 0.000000086596 -1096.91939539162 -0.000000103301 -1096.91939544144 -0.000000049822 -1096.91939563105 -0.000000189603 -1096.91939563859 -0.000000007542 -1096.91939563873 -0.000000000146 -1096.91939563874 -0.000000000008 -1096.91939563875 -0.000000000008 -1096.91939564 19 1.093998066979e+03 -4.873854673854e+03 1.534927299692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.56999290e-01 2.17232878e+00 -4.09616664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004920587 -0.018685252 0.031210717 0.046537097 -0.006385968 -0.029389929 -0.020759879 -0.034697152 0.020733674 0.001151068 0.004309307 -0.003471877 -0.002379707 -0.005700661 0.001663530 0.004966158 -0.000301375 -0.002038926 0.008633230 0.019262119 -0.002069872 -0.026038167 -0.000383560 0.008406507 0.022162601 0.006789764 -0.012720665 0.009280467 0.007289354 -0.008374029 0.010558357 0.000635564 -0.006248359 -0.010632613 0.002704713 0.016009802 -0.016954655 0.016868515 0.006831839 -0.017000951 0.004248814 0.008505647 -0.013808993 0.003767896 -0.004620468 0.011029785 -0.006653842 -0.017966078 0.002041211 -0.008450036 -0.000263625 0.003545084 0.004311300 -0.002248416 0.003810197 0.001395308 0.004939393 -0.001863268 0.007546743 0.000465585 -0.004914610 0.002623486 0.003402180 -0.004661881 0.000902290 -0.004905029 0.000220055 -0.001397326 -0.007851602 0.046537097 0.012796207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.95285252572 -1096.95287616282 -0.000023637092 -1096.95287466554 0.000001497280 -1096.95287636000 -0.000001694464 -1096.95287647634 -0.000000116338 -1096.95287657231 -0.000000095968 -1096.95287657511 -0.000000002800 -1096.95287657522 -0.000000000116 -1096.95287657528 -0.000000000057 -1096.95287657528 0.000000000002 -1096.95287658 10 1.092748238165e+03 -4.808650204630e+03 1.503054909642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 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 -88.117607 -18.805948 -18.802305 -14.214668 -14.032336 -14.016735 -10.006826 -9.992582 -9.978145 -9.973466 -9.958761 -9.953940 -9.945960 -9.941892 -9.936040 -9.934532 -7.718035 -5.741224 -5.735524 -5.728165 -1.112349 -0.957345 -0.908214 -0.887158 -0.791214 -0.763691 -0.749204 -0.727058 -0.687837 -0.654474 -0.600860 -0.589929 -0.571696 -0.564410 -0.503045 -0.486005 -0.478860 -0.473437 -0.468713 -0.452197 -0.439745 -0.431916 -0.413417 -0.392186 -0.391772 -0.385064 -0.376202 -0.368879 -0.350298 -0.320010 -0.300877 -0.287938 -0.275340 -0.270498 -0.262458 -0.257092 -0.244334 -0.231967 -0.222967 -0.217036 -0.143683 -0.086803 -0.079416 -0.070804 -0.062727 0.004272 0.013569 0.058700 0.061881 0.073157 0.098958 0.104717 0.108737 0.115652 0.118031 0.124673 0.135262 0.144484 0.166988 0.177410 0.187911 0.201299 0.208324 0.211962 0.228731 0.237752 0.240492 0.246958 0.270309 0.277910 0.285821 0.303101 0.305395 0.311205 0.314112 0.320306 0.325832 0.331923 0.337757 0.343319 0.353848 0.364187 0.365743 0.370458 0.378217 0.385296 0.391875 0.405634 0.423320 0.434402 0.440427 0.452343 0.459079 0.478728 0.497401 0.519953 0.523635 0.540333 0.546541 0.555330 0.565719 0.570981 0.583721 0.590720 0.600841 0.622948 0.629902 0.645681 0.662151 0.673462 0.693912 0.706705 0.728090 0.744868 0.750620 0.778903 0.809017 0.824696 0.860249 0.862219 0.874251 0.881548 0.911920 0.934538 0.945131 0.984561 1.007256 1.014472 1.054071 1.097609 1.124175 1.145213 1.157528 1.229830 1.263774 1.339527 1.349853 1.370488 1.444334 1.476193 1.549438 1.733700 5.118326 5.145812 5.289093 7.484938 22.270992 22.328326 22.460722 22.467422 22.531245 22.548817 22.609543 22.623319 22.686801 22.702799 31.342908 31.506078 31.516558 41.445307 41.546451 191.748602 121.095874 29.116659 29.116935 22.046655 22.045258 22.045605 15.955632 15.954090 15.955556 15.955609 15.954448 15.955779 15.954829 15.956146 15.954822 15.955469 18.393608 17.453606 17.462233 17.472719 2.486463 2.809113 1.837957 1.852134 1.900755 1.807798 1.707989 1.833654 1.998903 1.990346 1.654735 1.586213 1.932661 1.785423 1.836514 1.609530 1.514413 1.674333 1.480538 1.491119 2.281864 1.510939 1.416056 1.335299 1.219906 1.473557 1.319127 1.345140 1.531664 1.844971 1.306700 1.415585 1.326921 2.421167 2.263398 1.461151 2.296573 2.102020 1.901517 2.008442 2.412249 1.728263 1.676094 1.555316 1.827301 2.360925 2.525043 2.039883 3.082389 2.065351 1.360851 1.622113 1.361854 1.203094 1.258938 1.503445 1.355694 2.371229 1.717681 2.318612 1.379092 1.339766 1.591532 1.148518 1.648821 1.294209 1.252141 1.195045 1.599718 1.518662 1.180918 1.902330 1.452055 2.132140 1.517514 1.470826 1.816358 1.332518 1.787532 1.812917 1.989961 1.724384 1.873799 2.778414 1.640769 1.712183 2.157817 2.103857 2.173174 2.096280 2.324894 2.582535 2.171443 2.474989 2.108035 2.685315 2.166057 2.090589 2.459099 2.621319 2.449670 2.604426 3.066702 2.357877 2.301841 2.342077 2.352670 2.322240 2.471161 2.440931 2.491024 2.334755 2.514399 2.343610 2.435150 2.491957 2.274282 2.681709 2.761478 2.601112 2.793199 2.792346 2.919524 2.797455 2.950830 2.634167 2.875526 3.105591 2.712870 2.706057 2.658724 2.904495 2.713112 2.686920 2.773787 3.241418 3.562757 3.725739 3.747858 3.658315 4.852210 5.366272 13.836271 13.872773 13.867486 29.804324 57.407044 57.404863 57.408698 57.406804 57.398694 57.399684 57.393753 57.396445 57.385737 57.384763 80.066905 80.070645 80.068800 105.851784 105.838689 495.335075 1.092748238165D+03 PT2076.400S 2017-07-21T13:36:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N N C C C C C C C C C C H H H H H H H 0.394944 -0.202903 -0.157696 0.103817 0.032126 0.070702 0.437192 -0.506059 -0.266106 -0.333066 -0.147522 -0.179461 -0.359865 -0.165514 -0.176661 -0.367923 0.301205 0.251357 0.266201 0.261879 0.248901 0.242817 0.251635 0.00000 -14.01673 -10.00683 -9.99258 -9.97814 -9.97347 -9.95876 -9.95394 -9.94596 -9.94189 -9.93604 -9.93453 -7.71803 -5.74122 -5.73552 -5.72816 -1.11235 -0.95735 -0.90821 -0.88716 -0.79121 -0.76369 -0.74920 -0.72706 -0.68784 -0.65447 -0.60086 -0.58993 -0.57170 -0.56441 -0.50304 -0.48600 -0.47886 -0.47344 -0.46871 -0.45220 -0.43974 -0.43192 -0.41342 -0.39219 -0.39177 -0.38506 -0.37620 -0.36888 -0.35030 -0.32001 -0.30088 -0.28794 -0.27534 -0.27050 -0.26246 -0.25709 -0.24433 -0.23197 -0.22297 -0.21704 -0.14368 -0.08680 -0.07942 -0.07080 -0.06273 0.00427 0.01357 0.05870 0.06188 0.07316 0.09896 0.10472 0.10874 0.11565 0.11803 0.12467 0.13526 0.14448 0.16699 0.17741 0.18791 0.20130 0.20832 0.21196 0.22873 0.23775 0.24049 0.24696 0.27031 0.27791 0.28582 0.30310 0.30540 0.31121 0.31411 0.32031 0.32583 0.33192 0.33776 0.34332 0.35385 0.36419 0.36574 0.37046 0.37822 0.38530 0.39187 0.40563 0.42332 0.43440 0.44043 0.45234 0.45908 0.47873 0.49740 0.51995 0.52364 0.54033 0.54654 0.55533 0.56572 0.57098 0.58372 0.59072 0.60084 0.62295 0.62990 0.64568 0.66215 0.67346 0.69391 0.70671 0.72809 0.74487 0.75062 0.77890 0.80902 0.82470 0.86025 0.86222 0.87425 0.88155 0.91192 0.93454 0.94513 0.98456 1.00726 1.01447 1.05407 1.09761 1.12418 1.14521 1.15753 1.22983 1.26377 1.33953 1.34985 1.37049 1.44433 1.47619 1.54944 1.73370 5.11833 5.14581 5.28909 7.48494 22.27099 22.32833 22.46072 22.46742 22.53124 22.54882 22.60954 22.62332 22.68680 22.70280 31.34291 31.50608 31.51656 41.44531 41.54645 191.74860 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 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 -88.11761 -18.80595 -18.80231 -14.21467 -14.03234 -14.01673 -10.00683 -9.99258 -9.97814 -9.97347 -9.95876 -9.95394 -9.94596 -9.94189 -9.93604 -9.93453 -7.71803 -5.74122 -5.73552 -5.72816 -1.11235 -0.95735 -0.90821 -0.88716 -0.79121 -0.76369 -0.74920 -0.72706 -0.68784 -0.65447 -0.60086 -0.58993 -0.57170 -0.56441 -0.50304 -0.48600 -0.47886 -0.47344 -0.46871 -0.45220 -0.43974 -0.43192 -0.41342 -0.39219 -0.39177 -0.38506 -0.37620 -0.36888 -0.35030 -0.32001 -0.30088 -0.28794 -0.27534 -0.27050 -0.26246 -0.25709 -0.24433 -0.23197 -0.22297 -0.21704 -0.14368 -0.08680 -0.07942 -0.07080 -0.06273 0.00427 0.01357 0.05870 0.06188 0.07316 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0.10914 0.19251 0.15162 1.17438 0.81416 0.75604 0.51773 0.91857 0.92341 0.77902 -0.02128 0.07065 0.23057 1.17441 0.81410 0.75995 0.50594 0.88225 0.77901 0.94584 -0.04940 0.15852 0.18309 1.17446 0.81415 0.77491 0.50448 0.91905 0.91140 0.74162 0.14913 0.15114 0.20219 1.17445 0.81416 0.76338 0.49274 0.89107 0.77058 0.93144 0.08095 0.20321 0.04526 1.17441 0.81417 0.75853 0.51107 0.90810 0.78638 0.91331 0.15621 0.21803 -0.07346 1.17444 0.81417 0.77196 0.49226 0.84042 0.77226 0.96497 0.14564 0.20587 0.17137 0.50450 0.19863 0.51114 0.24327 0.51199 0.22855 0.51453 0.23112 0.51387 0.24102 0.51280 0.25167 0.51551 0.23689 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 S O O N N N C C C C C C C C C C H H H H H H H 0.382283 -0.212788 -0.188171 0.056826 0.019951 0.087993 0.425205 -0.436627 -0.237046 -0.335262 -0.163253 -0.153721 -0.342526 -0.167242 -0.166757 -0.353378 0.296870 0.245591 0.259457 0.254345 0.245115 0.235531 0.247604 0.00000 -1.29768283e+00 2.36589869e+00 -4.15049027e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2984 6.0135 -0.1055 6.8595 -85.8045 -101.9530 -96.3254 10.3855 -4.9501 -0.5732 8.8898 -7.2587 -1.6311 10.3855 -4.9501 -0.5732 -109.8161 81.8909 13.9827 -3.3942 87.4079 -15.1909 -16.5313 17.8969 -11.1211 4.8757 -3940.1708 -1062.7065 -417.9821 201.2321 -153.2679 216.5001 120.7939 -120.8406 127.7113 -922.4809 -699.5681 -265.2111 49.3040 -88.3510 24.9699 0 -1096.9528766 3.8E-9 3.225E-5 6.6093638,-5.3966624,-1.2127014,7.7213377,-3.6802984,-0.4261896 C01 [X(C10H7N3O2S1)] -1.2976828 2.3658987 -0.0415049 @ -0.000051723 0.000033864 -0.000009025 -0.000029283 0.000020449 -0.000007222 0.000064424 0.000084808 -0.000037288 -0.000007836 -0.000026627 0.000011165 -0.000034555 -0.000120775 0.000046100 0.000009807 0.000004121 0.000070082 0.000025292 0.000048409 -0.000005697 -0.000015154 0.000001671 -0.000042336 -0.000008525 -0.000040768 0.000016028 0.000072544 -0.000070580 -0.000062683 -0.000012883 0.000009424 0.000005832 -0.000053687 0.000033324 0.000017228 0.000017540 0.000011993 0.000011284 0.000026870 -0.000000840 0.000024911 0.000011626 -0.000013304 -0.000017115 -0.000011803 0.000031862 -0.000009407 0.000002253 0.000007335 -0.000002995 -0.000002540 -0.000002607 -0.000011080 0.000004442 -0.000002287 -0.000004615 0.000000725 -0.000001376 0.000005860 -0.000000516 -0.000000300 -0.000002149 -0.000004833 -0.000008518 -0.000001525 -0.000002186 0.000000722 0.000004648 226.19089999999989 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000145740 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.19089999999989 0 1 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14661.inp" -scrdir="/scratch/" chk=000145740-Freq.chk nprocshared=8 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 000145740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000051 0.053210 0.018783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.389637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.8941905122 182 424 182 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.520882 0.000000 2.710283 2.285614 0.000000 2.730351 4.798959 4.204920 0.000000 3.230856 1.293605 1.296251 3.781973 0.000000 2.761261 6.740378 5.272036 3.221257 5.536906 0.000000 2.867456 2.377490 2.367232 2.421913 1.470035 4.730803 0.000000 1.827307 3.695092 2.844879 1.363306 2.545614 3.414642 1.430370 0.000000 4.171377 2.745333 3.630926 2.820093 2.466235 5.624633 1.415122 2.462001 0.000000 1.870124 6.205810 4.570164 2.793838 4.934654 1.352610 4.187078 2.796664 5.213179 0.000000 4.635886 4.149355 4.795003 2.441244 3.757220 5.483940 2.431039 2.810122 1.404386 5.192412 0.000000 2.831733 7.125469 5.443322 3.498342 5.849742 2.442751 5.083271 3.698865 6.040459 1.411408 5.899439 0.000000 4.008985 4.960463 4.972601 1.355819 4.224351 4.373148 2.754652 2.351069 2.416235 4.111044 1.417238 4.720998 0.000000 4.142660 8.442323 6.811376 4.414037 7.175421 2.835691 6.307661 4.887924 7.144051 2.420390 6.801244 1.414130 5.489472 0.000000 4.625387 8.863796 7.324773 4.689652 7.622065 2.442224 6.693017 5.272194 7.457652 2.757765 7.025380 2.435573 5.679623 1.413723 0.000000 4.035162 8.064725 6.619096 4.142530 6.866219 1.364775 5.970500 4.617598 6.742842 2.322121 6.395107 2.774545 5.144902 2.431568 1.414190 0.000000 5.025759 2.360778 3.919281 3.912620 2.632159 6.632815 2.158912 3.441831 1.093345 6.226257 2.196507 7.069232 3.431979 8.210120 8.533927 7.784837 0.000000 5.727008 4.818826 5.770400 3.420431 4.647424 6.421789 3.434622 3.902327 2.183569 6.202212 1.093015 6.856509 2.188029 7.668773 7.844288 7.237457 2.564327 0.000000 2.946977 6.972156 5.262436 3.771512 5.720317 3.416949 5.066303 3.809291 6.048412 2.179367 6.010462 1.093194 4.950679 2.195352 3.440781 3.866741 7.021837 6.969866 0.000000 4.806062 6.039786 6.034660 2.079696 5.319184 4.653393 3.849340 3.315799 3.422041 4.522481 2.192774 4.957524 1.095685 5.469371 5.559840 5.154093 4.364978 2.540350 5.266730 0.000000 5.012089 9.247262 7.604867 5.225147 7.987186 3.930587 7.126630 5.736061 7.925847 3.421499 7.537304 2.181774 6.220608 1.094906 2.186873 3.433781 8.985064 8.361051 2.540778 6.117621 0.000000 5.718456 9.927960 8.415979 5.638994 8.696320 3.420372 7.730320 6.316184 8.427094 3.851438 7.896820 3.439448 6.519323 2.191712 1.094467 2.179644 9.509731 8.647644 4.367746 6.262336 2.542703 0.000000 4.848848 8.617808 7.289760 4.808697 7.480068 2.089673 6.582154 5.316576 7.265807 3.295313 6.868812 3.869426 5.667167 3.436718 2.191750 1.095618 8.275726 7.639539 4.960952 5.605699 4.359883 2.530220 0.000000 C10H7N3O2S 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 0 226.19089999999989 AuxInfo=1/0/N:14,15,11,9,12,16,13,7,10,8,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s5;s1s4s7;s7;s1s6;s9;s10;s4s11;s12;s14;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0079228 0.2929041 0.2465780 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= 6555 NPrTT= 33767 LenC2= 5843 LenP2D= 19293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.62D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1096.60871288678 -1096.42594858662 0.182764300158 -1096.71540232572 -0.289453739104 -1095.78177989147 0.933622434253 -1096.85396997515 -1.072190083677 -1096.93579975095 -0.081829775805 -1096.95144055408 -0.015640803131 -1096.95262706338 -0.001186509292 -1096.95282636998 -0.000199306603 -1096.95286202047 -0.000035650492 -1096.95286225227 -0.000000231803 -1096.95285751082 0.000004741455 -1096.95285765586 -0.000000145039 -1096.95285731987 0.000000335986 -1096.95285764635 -0.000000326480 -1096.95285788318 -0.000000236829 -1096.95285788701 -0.000000003830 -1096.95285788724 -0.000000000229 -1096.95285788728 -0.000000000039 -1096.95285788727 0.000000000003 -1096.95285789 20 1.092748247557e+03 -4.808650113109e+03 1.503054817153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854495. IVT= 120812 IEndB= 120812 NGot= 2818572288 MDV= 2679781946 LenX= 2679781946 LenY= 2679748381 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740749. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.02D-14 1.39D-09 XBig12= 7.90D+02 1.85D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.02D-14 1.39D-09 XBig12= 7.99D+02 9.24D+00. 69 vectors produced by pass 2 Test12= 1.02D-14 1.39D-09 XBig12= 2.39D+00 1.43D-01. 69 vectors produced by pass 3 Test12= 1.02D-14 1.39D-09 XBig12= 2.87D-03 7.15D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.39D-09 XBig12= 1.08D-06 8.94D-05. 18 vectors produced by pass 5 Test12= 1.02D-14 1.39D-09 XBig12= 1.22D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.39D-09 XBig12= 2.28D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.514 3.555 147.028 -4.728 4.522 94.210 505.515 -0.220 344.635 -23.485 17.373 188.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.600S 2017-07-21T13:37:57.000+02:00 -88.11761 -18.80595 -18.80231 -14.21467 -14.03234 -14.01674 -10.00683 -9.99258 -9.97815 -9.97347 -9.95876 -9.95394 -9.94596 -9.94189 -9.93604 -9.93453 -7.71804 -5.74122 -5.73553 -5.72817 -1.11235 -0.95735 -0.90822 -0.88716 -0.79122 -0.76369 -0.74920 -0.72706 -0.68784 -0.65448 -0.60086 -0.58993 -0.57170 -0.56441 -0.50305 -0.48601 -0.47886 -0.47344 -0.46871 -0.45220 -0.43974 -0.43192 -0.41342 -0.39219 -0.39177 -0.38506 -0.37620 -0.36888 -0.35030 -0.32001 -0.30088 -0.28794 -0.27534 -0.27050 -0.26246 -0.25709 -0.24433 -0.23197 -0.22296 -0.21704 -0.14368 -0.08681 -0.07942 -0.07080 -0.06273 0.00427 0.01356 0.05870 0.06188 0.07316 0.09895 0.10471 0.10874 0.11565 0.11803 0.12467 0.13527 0.14448 0.16699 0.17741 0.18791 0.20131 0.20833 0.21197 0.22875 0.23774 0.24048 0.24696 0.27032 0.27790 0.28585 0.30309 0.30538 0.31120 0.31412 0.32032 0.32583 0.33190 0.33774 0.34330 0.35386 0.36420 0.36576 0.37045 0.37822 0.38531 0.39187 0.40565 0.42327 0.43441 0.44041 0.45235 0.45908 0.47874 0.49737 0.51995 0.52361 0.54034 0.54653 0.55535 0.56573 0.57099 0.58372 0.59073 0.60082 0.62296 0.62990 0.64569 0.66215 0.67347 0.69392 0.70670 0.72807 0.74488 0.75064 0.77890 0.80901 0.82470 0.86025 0.86220 0.87424 0.88155 0.91190 0.93453 0.94511 0.98454 1.00729 1.01447 1.05405 1.09762 1.12417 1.14523 1.15754 1.22982 1.26377 1.33952 1.34985 1.37047 1.44434 1.47619 1.54946 1.73371 5.11836 5.14584 5.28909 7.48494 22.27099 22.32833 22.46072 22.46742 22.53125 22.54882 22.60954 22.62332 22.68680 22.70280 31.34291 31.50607 31.51656 41.44531 41.54645 191.74860 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 S O O N N N C C C C C C C C C C H H H H H H H 0.382224 -0.212782 -0.188165 0.056774 0.019928 0.087982 0.425193 -0.436400 -0.237147 -0.335254 -0.163252 -0.153747 -0.342577 -0.167198 -0.166804 -0.353334 0.296920 0.245598 0.259441 0.254347 0.245092 0.235552 0.247609 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 S O O N N N C C C C C C C C C C 0.382224 -0.212782 -0.188165 0.056774 0.019928 0.087982 0.425193 -0.436400 0.059773 -0.335254 0.082345 0.105694 -0.088230 0.077894 0.068749 -0.105725 0.00000 1.53347493e+00 2.07895437e+00 -7.80715947e-01 2.40514387e+02 3.55497177e+00 1.47028095e+02 -4.72816105e+00 4.52219083e+00 9.42101185e+01 -7.6824 -3.7979 -0.0024 -0.0013 -0.0010 3.2632 18.5480 37.4235 56.7853 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 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 18.2883 37.4149 56.7792 87.4851 110.7761 160.2825 192.9196 214.3748 287.0166 295.5196 350.8815 404.2186 409.9619 432.7643 434.7832 487.7577 501.8279 538.3715 605.9033 629.2344 675.4952 695.6162 703.7275 742.2450 748.6438 779.3705 797.6326 817.7708 902.5023 952.6969 955.1007 961.3727 993.7216 1004.4342 1014.9230 1032.9184 1045.1180 1071.9031 1094.2699 1120.7427 1141.2385 1162.5267 1202.3138 1221.5320 1277.8171 1314.7339 1327.9331 1352.8801 1391.2664 1404.6207 1413.2966 1430.2286 1535.8949 1558.1336 1563.2999 1570.2589 3136.2897 3141.2856 3147.6404 3166.8288 3170.4416 3178.8217 3188.3348 6.7576 5.8704 5.8446 11.8480 5.5392 11.4865 5.3092 5.8884 8.3194 7.6370 10.6032 3.4113 15.8127 5.7189 5.5292 3.6170 5.5445 5.9529 7.5115 8.1183 7.7522 7.9003 8.3881 3.2455 2.3352 1.7164 9.5277 1.5370 1.2883 6.6027 1.4095 1.4391 1.3712 1.3552 5.5317 3.0381 3.2365 1.9996 2.1234 2.3308 2.0114 1.0743 4.3685 2.3970 1.5094 8.5211 7.7995 6.1245 2.3925 1.9516 2.0768 1.9536 6.1990 5.5389 5.9802 6.6409 1.0877 1.0902 1.0907 1.0958 1.0910 1.1010 1.0996 0.0013 0.0048 0.0111 0.0534 0.0400 0.1739 0.1164 0.1594 0.4038 0.3930 0.7691 0.3284 1.5658 0.6311 0.6158 0.5070 0.8227 1.0166 1.6247 1.8938 2.0841 2.2523 2.4475 1.0535 0.7711 0.6143 3.5714 0.6056 0.6183 3.5309 0.7576 0.7836 0.7978 0.8056 3.3572 1.9098 2.0829 1.3536 1.4981 1.7249 1.5435 0.8554 3.7206 2.1073 1.4521 8.6781 8.1035 6.6045 2.7284 2.2687 2.4441 2.3545 8.6157 7.9229 8.6110 9.6476 6.3034 6.3385 6.3669 6.4751 6.4614 6.5549 6.5857 1.4167 1.4289 0.7601 0.5884 2.5490 4.9693 0.7987 0.0674 2.7601 2.1992 2.4793 5.6913 3.3086 1.7848 2.8261 6.7265 4.7007 14.2027 2.1961 3.1459 5.1963 32.2802 2.5359 21.4554 25.5845 57.8853 22.6096 36.7109 0.3934 5.4653 0.3423 1.0209 1.8715 0.1202 2.1525 15.6649 41.7098 19.5889 58.2365 2.0170 15.5599 0.9818 218.0372 80.6490 1.5720 12.9250 72.1256 49.4630 125.2875 17.0631 73.5639 46.3385 93.6424 38.9571 20.5265 60.4429 7.1975 11.7544 11.2930 26.3550 6.6051 12.8129 8.2230 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 -0.01 0.19 -0.04 0.01 -0.28 0.00 0.00 0.12 0.02 -0.01 0.13 -0.02 0.00 -0.06 0.15 -0.14 0.06 0.00 0.00 -0.03 0.00 -0.01 0.09 0.00 0.00 -0.12 0.00 -0.01 0.07 0.01 0.00 -0.09 -0.14 0.15 -0.03 0.02 -0.01 0.04 -0.14 0.17 -0.13 0.01 0.03 -0.14 0.15 -0.13 -0.04 -0.01 0.01 -0.22 0.02 0.00 -0.15 -0.25 0.25 -0.01 0.03 -0.02 0.09 -0.26 0.29 -0.21 0.01 0.04 -0.22 0.27 -0.25 -0.04 0.00 -0.03 -0.07 0.03 0.03 0.26 -0.02 0.00 0.01 0.02 -0.03 -0.13 0.01 0.01 0.09 0.00 -0.22 0.05 0.01 0.00 -0.02 0.01 -0.02 -0.07 0.02 0.01 -0.05 -0.01 -0.01 -0.01 0.03 0.00 -0.13 -0.04 0.22 -0.02 0.03 -0.02 -0.16 -0.05 0.25 0.04 -0.04 0.03 0.11 -0.01 -0.20 0.12 0.03 0.02 0.00 0.04 0.00 -0.17 -0.05 0.38 -0.07 0.03 -0.03 -0.21 -0.07 0.43 0.04 -0.05 0.04 0.16 0.01 -0.37 0.17 -0.01 -0.13 0.01 -0.01 0.10 -0.03 -0.08 0.00 -0.03 0.11 -0.13 -0.01 -0.02 0.03 -0.02 -0.08 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