Gaussian 09 GINC-KIMIK2033 CBGUSER 000081183 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s6;s7;s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23666.inp" -scrdir="/scratch/" chk=000081183.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 000081183 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 6 7 20 3 4 8 5 9 6 10 7 11 16 17 18 19 12 21 13 22 14 23 15 24 14 25 15 26 27 28 1.4665 1.4653 1.02 1.4825 1.4184 1.407 1.4181 1.4069 1.5143 1.4039 1.5136 1.4037 1.0982 1.0967 1.0979 1.0972 1.3962 1.0883 1.3962 1.0881 1.393 1.0871 1.393 1.0871 1.3907 1.0862 1.3908 1.0862 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 7 3 3 4 2 2 5 2 2 6 3 3 7 1 1 1 4 4 16 1 1 1 5 5 18 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 20 20 4 8 8 5 9 9 6 10 10 7 11 11 4 16 17 16 17 17 5 18 19 18 19 19 12 21 21 13 22 22 14 23 23 15 24 24 14 25 25 15 26 26 12 27 27 13 28 28 115.7967 108.6013 109.5602 120.9367 120.842 118.2062 120.9124 120.8653 118.2084 120.4865 120.0347 119.4735 120.4447 120.0607 119.4912 115.192 110.1324 107.5384 108.8017 109.747 104.9334 115.3246 109.7156 107.8646 109.0547 109.9565 104.3565 121.1627 120.6084 118.2223 121.1496 120.6127 118.2309 120.552 120.4589 118.9887 120.5357 120.4538 119.0102 120.1189 119.8861 119.9941 120.1241 119.8924 119.9826 119.9246 120.0157 120.0597 119.9205 120.024 120.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 20 20 20 6 6 6 20 20 20 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 2 10 10 10 2 2 6 6 3 3 3 11 11 11 3 3 7 7 2 2 21 21 3 3 22 22 4 4 23 23 5 5 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 16 17 4 16 17 5 18 19 5 18 19 5 9 5 9 6 10 6 10 12 21 12 21 7 11 7 11 13 22 13 22 1 16 17 1 16 17 14 23 14 23 1 18 19 1 18 19 15 24 15 24 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 10 27 10 27 11 28 11 28 41.2996 -82.1903 163.9998 165.0122 41.5223 -72.2875 41.429 -82.1616 164.7444 -81.7817 154.6276 41.5336 43.3886 -135.2284 -135.1766 46.2064 2.5262 -178.3137 -178.8716 0.2884 178.5348 -0.5165 -0.0687 -179.12 2.3652 -178.3156 -178.9818 0.3374 178.5531 -0.4804 -0.1005 -179.1341 -69.8143 54.3771 168.673 111.0209 -124.7876 -10.4918 -0.2879 179.9519 178.8807 -0.8795 -69.8011 54.1375 167.9975 110.8758 -125.1856 -11.3256 -0.3329 179.8922 178.9928 -0.7821 -0.1574 -179.8061 178.9159 -0.7328 -0.1474 -179.8042 178.9086 -0.7483 0.0594 -179.9203 179.8231 -0.1566 0.0819 -179.9144 179.86 -0.1362 0.1629 -179.8574 179.8112 -0.2091 0.158 -179.8457 179.8146 -0.1892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6427 LenP2D= 22266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.01156 0.01279 0.01418 0.01612 0.01665 0.01797 0.02066 0.02067 0.02078 0.02083 0.02105 0.02110 0.02145 0.02170 0.02174 0.02196 0.02198 0.02221 0.02238 0.02474 0.04777 0.05816 0.06702 0.06945 0.08699 0.10120 0.10398 0.11690 0.12566 0.15806 0.15968 0.15995 0.15998 0.15999 0.16000 0.16009 0.16024 0.18152 0.20170 0.21975 0.21991 0.22013 0.22626 0.22675 0.24374 0.24449 0.24772 0.28794 0.29577 0.31284 0.33740 0.33823 0.33991 0.34025 0.34621 0.35021 0.35069 0.35079 0.35155 0.35250 0.35258 0.35289 0.35409 0.36085 0.38864 0.40375 0.41373 0.41415 0.43923 0.44006 0.44402 0.45702 0.45814 0.45864 0.46716 0.46911 0.50313 RFO step: Lambda=-3.88419885D-07. 1 2 3 0.00188132 0.00000370 0.00000000 0.00000299 0.00000188 0.00000188 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.82122 2.81852 1.94749 2.82327 2.70480 2.68399 2.70556 2.68438 2.87682 2.67263 2.88942 2.67440 2.11069 2.08884 2.09077 2.08750 2.66674 2.07130 2.66647 2.07161 2.67077 2.07214 2.67026 2.07409 2.67130 2.07066 2.67269 2.07059 2.07039 2.07075 1.99359 1.92044 1.94273 2.10443 2.10189 2.07684 2.10009 2.10580 2.07715 2.09322 2.08254 2.10528 2.08388 2.08208 2.11694 1.96890 1.94838 1.88370 1.87324 1.91263 1.87481 2.01017 1.87535 1.87554 1.90138 1.92629 1.86960 2.11339 2.07825 2.09111 2.11339 2.07874 2.09075 2.11541 2.07484 2.09291 2.11562 2.07762 2.08982 2.09146 2.09355 2.09810 2.09170 2.09394 2.09751 2.08644 2.09686 2.09988 2.08634 2.09802 2.09881 0.74730 -1.36381 2.86293 2.94696 0.83585 -1.22059 0.74547 -1.37653 2.89982 -1.44248 2.71871 0.71187 0.76416 -2.39565 -2.37078 0.75260 0.10213 -3.10941 -3.04602 0.02561 3.12185 0.01228 -0.01319 -3.12276 0.02185 3.13819 -3.10182 0.01451 -3.13332 0.03505 -0.00970 -3.12453 -1.30462 0.84876 2.87945 1.90785 -2.22195 -0.19126 -0.01897 3.13063 3.05217 -0.08141 -1.24462 0.86324 2.91135 1.92275 -2.25258 -0.20447 -0.00954 -3.13431 3.10630 -0.01847 -0.00647 -3.13508 3.10287 -0.02574 -0.00042 -3.13359 3.11422 -0.01895 -0.00072 -3.14024 3.13279 -0.00673 -0.00061 -3.13660 3.12405 -0.01194 0.01351 -3.13016 -3.14111 -0.00159 0.00565 -3.14155 3.13880 -0.00840 0.00010 0.00011 0.00010 -0.00003 0.00004 -0.00001 -0.00007 -0.00002 -0.00008 0.00000 -0.00005 0.00004 -0.00002 0.00004 0.00005 0.00004 0.00003 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00006 -0.00003 -0.00001 0.00000 0.00005 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00005 -0.00007 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00025 0.00089 0.00013 -0.00027 0.00017 0.00008 0.00004 0.00007 -0.00017 -0.00002 -0.00022 0.00016 -0.00037 -0.00014 -0.00008 -0.00017 -0.00007 -0.00004 -0.00004 -0.00003 0.00000 -0.00015 -0.00002 -0.00012 -0.00004 -0.00005 -0.00007 -0.00007 -0.00005 -0.00005 -0.00077 -0.00098 -0.00065 -0.00015 0.00024 -0.00009 0.00003 0.00007 -0.00009 -0.00051 0.00022 0.00036 0.00029 -0.00006 -0.00023 -0.00019 -0.00001 -0.00021 0.00059 0.00021 -0.00040 0.00042 0.00011 -0.00008 0.00027 -0.00017 -0.00065 -0.00008 0.00032 -0.00023 0.00015 0.00008 -0.00021 -0.00027 0.00023 0.00005 0.00005 0.00009 -0.00014 0.00008 0.00007 -0.00013 -0.00007 0.00013 -0.00006 0.00017 0.00008 -0.00024 0.00002 0.00007 -0.00009 0.00400 0.00337 0.00399 0.00172 0.00109 0.00171 -0.00355 -0.00427 -0.00354 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0.00031 -0.00045 0.00004 -0.00004 0.00010 0.00000 -0.00001 0.00010 -0.00009 -0.00011 0.00012 -0.00003 0.00002 0.00005 -0.00007 -0.00013 0.00008 0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00013 0.00009 -0.00006 0.00004 0.00001 -0.00001 -0.00007 0.00008 0.00172 0.00166 0.00161 0.00130 0.00124 0.00118 -0.00176 -0.00158 -0.00138 -0.00171 -0.00153 -0.00134 0.00023 -0.00003 0.00000 -0.00026 -0.00077 -0.00003 -0.00054 0.00020 0.00021 0.00044 -0.00001 0.00021 0.00062 -0.00022 0.00087 0.00003 0.00009 0.00059 -0.00016 0.00033 -0.00021 -0.00023 0.00009 -0.00097 -0.00098 -0.00066 -0.00003 0.00001 0.00072 0.00076 0.00024 -0.00016 -0.00012 0.00109 0.00069 0.00073 -0.00007 0.00038 -0.00092 -0.00047 -0.00034 0.00099 -0.00057 0.00077 0.00033 0.00046 -0.00017 -0.00004 -0.00033 -0.00017 -0.00037 -0.00021 0.00023 -0.00009 -0.00022 -0.00054 0.00051 0.00035 -0.00083 -0.00099 -0.00036 -0.00004 -0.00049 -0.00017 0.00061 0.00108 0.00039 -0.00025 0.00008 -0.00003 -0.00014 -0.00007 -0.00040 -0.00008 -0.00033 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-0.00024 -0.00032 -0.00132 -0.00140 0.00018 0.00055 0.00031 0.00068 0.00006 -0.00005 0.00025 0.00015 -0.00025 -0.00029 -0.00043 -0.00047 -0.00005 -0.00023 0.00003 -0.00014 0.00000 0.00004 -0.00037 -0.00033 0.00014 0.00032 0.00025 0.00043 2.82183 2.81960 1.94788 2.82303 2.70487 2.68395 2.70542 2.68431 2.87643 2.67256 2.88909 2.67452 2.11047 2.08893 2.09088 2.08759 2.66677 2.07131 2.66649 2.07162 2.67080 2.07203 2.67028 2.07402 2.67127 2.07064 2.67272 2.07055 2.07042 2.07075 1.99275 1.91973 1.94163 2.10427 2.10213 2.07677 2.10006 2.10586 2.07713 2.09277 2.08278 2.10560 2.08426 2.08216 2.11646 1.96826 1.94845 1.88336 1.87408 1.91305 1.87448 2.01091 1.87502 1.87550 1.90162 1.92622 1.86896 2.11329 2.07866 2.09079 2.11343 2.07894 2.09051 2.11516 2.07511 2.09289 2.11553 2.07779 2.08974 2.09153 2.09361 2.09797 2.09168 2.09395 2.09753 2.08655 2.09698 2.09965 2.08635 2.09803 2.09880 0.75302 -1.35877 2.86854 2.94997 0.83818 -1.21770 0.74017 -1.38237 2.89490 -1.44526 2.71539 0.70948 0.76461 -2.39478 -2.37049 0.75331 0.09994 -3.10969 -3.04806 0.02549 3.12189 0.01220 -0.01331 -3.12299 0.02377 3.13904 -3.10031 0.01495 -3.13408 0.03410 -0.01005 -3.12506 -1.30607 0.84758 2.87856 1.90446 -2.22508 -0.19409 -0.01866 3.13112 3.05438 -0.07903 -1.24410 0.86400 2.91144 1.92435 -2.25073 -0.20329 -0.00979 -3.13464 3.10498 -0.01987 -0.00629 -3.13452 3.10318 -0.02506 -0.00036 -3.13363 3.11448 -0.01880 -0.00096 -3.14052 3.13236 -0.00720 -0.00066 -3.13683 3.12408 -0.01209 0.01351 -3.13012 -3.14147 -0.00192 0.00579 -3.14123 3.13905 -0.00797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000028 0.007977 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159483e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 6 7 20 3 4 8 5 9 6 10 7 11 16 17 18 19 12 21 13 22 14 23 15 24 14 25 15 26 27 28 1.4929 1.4915 1.0306 1.494 1.4313 1.4203 1.4317 1.4205 1.5224 1.4143 1.529 1.4152 1.1169 1.1054 1.1064 1.1047 1.4112 1.0961 1.411 1.0962 1.4133 1.0965 1.413 1.0976 1.4136 1.0957 1.4143 1.0957 1.0956 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 7 3 3 4 2 2 5 2 2 6 3 3 7 1 1 1 4 4 16 1 1 1 5 5 18 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 20 20 4 8 8 5 9 9 6 10 10 7 11 11 4 16 17 16 17 17 5 18 19 18 19 19 12 21 21 13 22 22 14 23 23 15 24 24 14 25 25 15 26 26 12 27 27 13 28 28 114.2241 110.0329 111.3104 120.5751 120.4295 118.9942 120.3265 120.6535 119.012 119.9327 119.3208 120.6234 119.3975 119.2946 121.2916 112.8095 111.6339 107.9279 107.3285 109.5859 107.4185 115.1743 107.4499 107.4605 108.9412 110.3682 107.1201 121.0881 119.0747 119.8119 121.0885 119.1028 119.791 121.2039 118.8793 119.9152 121.2159 119.0389 119.7381 119.832 119.9517 120.2122 119.8458 119.974 120.1785 119.5442 120.1414 120.3143 119.5383 120.208 120.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 20 20 20 6 6 6 20 20 20 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 2 10 10 10 2 2 6 6 3 3 3 11 11 11 3 3 7 7 2 2 21 21 3 3 22 22 4 4 23 23 5 5 24 24 8 8 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 16 17 4 16 17 5 18 19 5 18 19 5 9 5 9 6 10 6 10 12 21 12 21 7 11 7 11 13 22 13 22 1 16 17 1 16 17 14 23 14 23 1 18 19 1 18 19 15 24 15 24 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 10 27 10 27 11 28 11 42.8171 -78.1403 164.034 168.8484 47.8909 -69.9348 42.7122 -78.8693 166.1475 -82.6482 155.7703 40.7871 43.7829 -137.2607 -135.8356 43.1208 5.8518 -178.1563 -174.5243 1.4676 178.8687 0.7034 -0.7557 -178.9211 1.2521 179.8048 -177.7213 0.8314 -179.5257 2.0079 -0.5558 -179.0221 -74.7495 48.6303 164.9804 109.3117 -127.3086 -10.9585 -1.0869 179.3718 174.8766 -4.6647 -71.3115 49.4598 166.8079 110.1656 -129.0631 -11.715 -0.5467 -179.5829 177.9778 -1.0584 -0.3708 -179.6266 177.7812 -1.4746 -0.024 -179.5414 178.4319 -1.0855 -0.0412 -179.9222 179.4955 -0.3856 -0.035 -179.7139 178.9946 -0.6843 0.7741 -179.3451 -179.9721 -0.0913 0.3235 -179.9977 179.8399 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s6;s7;s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.209995 0.000000 3.210025 1.482529 0.000000 2.516736 1.418375 2.524228 0.000000 2.517041 2.523680 1.418093 3.074719 0.000000 1.466457 2.546400 2.949514 1.514278 2.910979 0.000000 1.465298 2.947326 2.545040 2.908112 1.513609 2.483509 0.000000 4.504872 1.406961 2.513197 2.424408 3.690946 3.821933 4.132697 0.000000 4.504646 2.513424 1.406889 3.691850 2.424132 4.134591 3.820715 3.075322 0.000000 3.524600 2.444610 3.807477 1.403912 4.427470 2.521109 4.067500 2.786176 4.878934 0.000000 3.523814 3.807065 2.444492 4.427369 1.403689 4.069632 2.520561 4.878269 2.786354 5.804424 0.000000 5.129968 2.441694 3.799630 2.800378 4.872299 4.314323 5.012738 1.396181 4.430960 2.409803 6.150873 0.000000 5.129297 3.799654 2.441458 4.872989 2.799931 5.014577 4.313249 4.430803 1.396163 6.151449 2.409904 5.805713 0.000000 4.731845 2.822076 4.304329 2.428901 5.169839 3.808146 4.986077 2.414929 5.177234 1.392989 6.540224 1.390669 6.542458 0.000000 4.731005 4.304196 2.821932 5.170222 2.428529 4.988103 3.807413 5.176875 2.415110 6.540617 1.393011 6.542225 1.390823 7.126181 0.000000 2.113124 2.791310 2.832736 2.138027 2.877091 1.098245 2.931723 4.115323 3.738364 3.251621 3.797315 4.781447 4.484847 4.438023 4.509432 0.000000 2.079068 3.437515 4.020455 2.148948 3.985804 1.096698 3.378403 4.567083 5.162135 2.590724 5.095253 4.783375 6.055562 3.978386 6.027106 1.740589 0.000000 2.106646 2.829120 2.792180 2.868429 2.140441 2.925611 1.097913 3.735846 4.117541 3.788061 3.255814 4.480253 4.785160 4.501921 4.442581 3.604669 3.745815 0.000000 2.082653 4.017971 3.437971 3.983915 2.151418 3.383531 1.097232 5.157328 4.568707 5.092143 2.595618 6.049856 4.786538 6.022021 3.982884 3.761450 4.156521 1.733994 0.000000 1.019975 4.025656 3.783613 3.362595 2.905659 2.035945 2.046510 5.382735 4.930574 4.385731 3.564117 6.066401 5.339663 5.651804 4.766464 2.283253 2.432498 2.920120 2.259588 0.000000 5.270643 2.173259 2.741833 3.421315 3.966248 4.714361 4.656748 1.088259 2.880245 3.873911 4.946279 2.137912 4.129183 3.387916 5.013390 4.887614 5.546993 4.256217 5.593867 6.104393 0.000000 5.270339 2.742250 2.173118 3.967315 3.420909 4.658142 4.712898 2.880719 1.088111 4.947079 3.873943 4.129782 2.137868 5.014065 3.388013 4.255864 5.598796 4.888984 5.547832 5.762199 2.527808 0.000000 3.699021 3.433493 4.689035 2.167952 5.125791 2.726870 4.546562 3.873159 5.805535 1.087086 6.475525 3.388187 7.020674 2.142414 7.307438 3.522491 2.341774 4.336847 5.480489 4.449531 4.960717 5.920953 0.000000 3.697566 4.688298 3.433258 5.125033 2.167704 4.548025 2.726515 5.804635 3.873350 6.474941 1.087093 7.019752 3.388470 7.306553 2.142673 4.346715 5.482198 3.526712 2.347845 3.534155 5.920111 4.960763 7.039032 0.000000 6.187113 3.421810 4.666160 3.886584 5.786382 5.400520 5.983039 2.154181 5.115471 3.394618 7.007148 1.086210 6.462888 2.150373 7.295726 5.846370 5.847479 5.372952 6.988441 7.134626 2.452136 4.666419 4.282889 7.898946 0.000000 6.186448 4.666446 3.421693 5.787387 3.886172 5.984841 5.399481 5.115655 2.154260 7.008046 3.394677 6.463247 1.086244 7.296325 2.150418 5.376677 6.995116 5.850311 5.850763 6.364903 4.666089 2.452311 7.900134 4.283167 7.013081 0.000000 5.593442 3.908005 5.390220 3.411916 6.229303 4.672773 5.943674 3.399458 6.239485 2.152455 7.609211 2.150835 7.613367 1.085929 8.212086 5.341006 4.649752 5.406157 6.946127 6.499650 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3.448315 5.144670 2.171516 4.587315 2.764102 5.827895 3.910697 6.499820 1.097562 7.057197 3.437301 7.346983 2.177141 4.363823 5.537300 3.603057 2.409309 3.612975 5.907937 5.006811 7.050809 0.000000 6.255207 3.454733 4.704689 3.938882 5.834607 5.457955 6.011156 2.176262 5.129208 3.438388 7.050504 1.095747 6.484229 2.181229 7.338318 5.845133 5.907686 5.324952 7.009852 7.226440 2.503294 4.641110 4.346633 7.941867 0.000000 6.270916 4.707753 3.454932 5.851798 3.939548 6.031935 5.468026 5.125137 2.176340 7.073317 3.438391 6.489422 1.095708 7.355871 2.181498 5.350229 7.040789 5.900049 5.945408 6.499918 4.621904 2.503179 7.971050 4.345854 7.028773 0.000000 5.632112 3.943366 5.437098 3.452928 6.274692 4.729652 5.947149 3.439484 6.288861 2.180101 7.664447 2.182205 7.677950 1.095605 8.285057 5.389884 4.709994 5.308638 6.937076 6.558614 4.344795 6.028910 2.510322 8.396443 2.517974 8.411799 0.000000 5.678072 5.438182 3.944201 6.293543 3.454330 6.007465 4.746233 6.272762 3.439827 7.678632 2.180730 7.665011 2.182367 8.285361 1.095794 5.425401 7.021486 5.436331 4.755039 5.623327 5.996721 4.345078 8.416429 2.508845 8.389647 2.517227 9.380734 0.000000 1.1006023 0.5069440 0.3783355 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= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 6424 LenP2D= 22204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.002801304876 -595.081127223761 -0.078325918885 -595.208668431237 -0.127541207476 -595.209141454802 -0.000473023566 -595.215070623773 -0.005929168970 -595.215608033480 -0.000537409707 -595.215622121258 -0.000014087778 -595.215805768024 -0.000183646766 -595.215805374923 0.000000393100 -595.215806153164 -0.000000778241 -595.215806224706 -0.000000071542 -595.215806237210 -0.000000012504 -595.215806237740 -0.000000000530 -595.215806237844 -0.000000000104 -595.215806237848 -0.000000000004 -595.215806237847 0.000000000001 -595.215806238 16 5.928103627680e+02 -3.232681258171e+03 1.119609649340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24453536e-01 1.40031327e-01 -2.75608051e-01 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001804463 -0.009561133 0.006939169 -0.001906469 -0.000974458 0.002627068 0.002004944 -0.001278596 -0.002911528 -0.004213512 -0.013234014 0.000495920 -0.000379562 -0.007366560 0.002681765 0.006565877 0.001612421 -0.008858441 -0.001646567 0.003591251 0.010637507 -0.003947151 0.008377749 0.000959949 0.003889992 0.008080425 -0.001476870 -0.001072738 -0.005167601 -0.002544949 0.000807138 -0.003669118 0.001209496 0.001241842 0.011163505 0.003971257 -0.001264399 0.011494475 -0.003988154 0.014491111 -0.001104239 -0.000661166 -0.014995805 -0.001897235 0.000083543 -0.006824788 0.008529193 -0.008419439 0.006604304 -0.002883890 -0.001227243 0.007527555 0.002680656 0.002074190 -0.004251876 -0.003937831 0.000486711 -0.003616293 -0.008290109 -0.003194396 -0.005475073 0.002810512 0.001510897 0.005510261 0.003018284 -0.001522012 0.000556319 -0.006262446 -0.002029145 -0.001243734 -0.006332859 0.002991609 0.002840283 0.005356652 0.002490041 -0.002826085 0.005344763 -0.002403900 0.006859301 -0.000146289 0.000323113 -0.007039335 0.000046493 -0.000244992 0.014995805 0.005370706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.222572973796 -595.222596121763 -0.000023147967 -595.222594757612 0.000001364151 -595.222597067093 -0.000002309481 -595.222597087421 -0.000000020329 -595.222597098587 -0.000000011166 -595.222597100079 -0.000000001492 -595.222597100125 -0.000000000046 -595.222597100130 -0.000000000005 -595.222597100 9 5.920650424533e+02 -3.216081684603e+03 1.111776415638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980078 -9.920530 -9.919225 -9.914996 -9.914681 -9.913062 -9.911109 -9.907068 -9.906464 -9.905658 -9.905500 -9.905381 -9.905001 -9.904047 -9.903380 -0.826050 -0.782032 -0.769793 -0.704165 -0.693912 -0.682360 -0.655527 -0.617059 -0.586431 -0.564544 -0.528553 -0.523267 -0.512117 -0.460572 -0.448324 -0.440873 -0.419952 -0.409705 -0.401841 -0.391020 -0.381716 -0.373119 -0.370799 -0.355170 -0.337538 -0.331933 -0.323711 -0.318739 -0.315293 -0.298891 -0.292115 -0.288888 -0.243757 -0.226231 -0.220325 -0.205415 -0.164807 -0.059202 -0.040015 -0.034870 -0.014107 0.070150 0.085475 0.096822 0.103572 0.113662 0.118153 0.125387 0.128122 0.134332 0.137816 0.144403 0.150596 0.153833 0.162167 0.170934 0.179979 0.180359 0.195760 0.203731 0.210250 0.217070 0.228311 0.242170 0.255996 0.257899 0.266594 0.274651 0.287626 0.291367 0.296272 0.314378 0.319054 0.325294 0.328348 0.350024 0.351336 0.356508 0.363909 0.369399 0.373160 0.377476 0.385137 0.388114 0.392582 0.395139 0.403867 0.408243 0.426469 0.434251 0.435204 0.437565 0.454723 0.462240 0.470165 0.475333 0.484202 0.509178 0.513214 0.536139 0.539261 0.561103 0.585003 0.594766 0.613998 0.622647 0.632853 0.636989 0.644072 0.651321 0.667100 0.680434 0.710269 0.735358 0.755484 0.773199 0.815066 0.837885 0.861319 0.910191 0.915041 0.926477 0.950730 0.954793 0.980808 0.993845 0.999556 1.007386 1.024360 1.065011 1.095829 1.111328 1.130328 1.133757 1.174784 1.194760 1.200672 1.225412 1.230012 1.271223 1.282194 1.332330 1.342854 1.462828 1.485337 1.589198 22.285653 22.448136 22.529489 22.574742 22.582726 22.614970 22.639529 22.642190 22.672631 22.687723 22.703516 22.717378 22.791649 22.792722 31.512080 22.049161 15.957505 15.957420 15.953736 15.953166 15.954191 15.953964 15.955697 15.955769 15.954751 15.955579 15.954547 15.955905 15.954432 15.954683 1.646488 1.570783 1.492589 1.580386 1.563896 1.620552 1.654211 1.548263 1.576091 1.447253 1.465112 1.380310 1.504964 1.142892 1.162329 1.139790 1.179666 1.335883 1.336827 1.383948 1.317045 1.240065 1.261703 1.294053 1.194848 1.200120 1.306972 1.180934 1.129685 1.363380 1.390438 1.530588 1.153538 1.171625 1.199897 1.240522 1.704369 1.425235 1.421204 1.424208 1.476456 1.228258 1.649890 1.263473 1.349996 1.466632 1.397394 1.233840 1.189669 1.141684 1.142846 1.216880 1.147639 1.218646 1.259691 1.150714 1.220666 1.499098 1.289978 1.394505 1.577337 1.049796 1.101420 1.124474 1.159488 1.261002 1.182997 1.260751 1.708918 1.340821 1.382399 1.730840 1.812709 1.335781 1.483733 2.129141 2.148592 1.976101 1.833449 1.543662 1.849607 1.985434 1.749929 1.726885 1.968897 1.699142 2.019464 1.820587 1.856936 2.040214 1.784960 1.662855 1.938829 1.950927 1.904947 2.169626 2.135195 1.888300 1.736225 2.130917 2.209589 2.063212 1.881960 1.822295 2.980781 2.248288 2.276498 2.138122 3.265620 2.120891 1.806637 2.356619 2.505764 2.528705 2.171543 2.476387 2.357754 2.500586 2.595475 3.006337 2.941519 2.770927 2.965598 2.912557 2.918370 3.019763 2.990716 3.034541 3.016737 2.667707 2.715875 2.681634 2.601647 2.605810 2.991831 2.697462 2.548441 3.071882 3.015193 2.659456 3.033056 2.881568 2.740624 2.876246 2.917764 3.559471 57.410849 57.405954 57.412115 57.405625 57.404314 57.407187 57.399096 57.399207 57.404354 57.395697 57.394669 57.395027 57.377768 57.388432 80.073174 5.920650424533D+02 PT940.900S 2017-06-11T14:17:58.000+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 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.225454 0.268522 0.267334 0.311280 0.272300 -0.648901 -0.658276 -0.417837 -0.417913 -0.444205 -0.439838 -0.247730 -0.248876 -0.240262 -0.239007 0.216092 0.235527 0.241535 0.232411 0.261429 0.252798 0.253081 0.244775 0.239865 0.232701 0.232774 0.233248 0.232628 0.00000 -9.91306 -9.91111 -9.90707 -9.90646 -9.90566 -9.90550 -9.90538 -9.90500 -9.90405 -9.90338 -0.82605 -0.78203 -0.76979 -0.70416 -0.69391 -0.68236 -0.65553 -0.61706 -0.58643 -0.56454 -0.52855 -0.52327 -0.51212 -0.46057 -0.44832 -0.44087 -0.41995 -0.40970 -0.40184 -0.39102 -0.38172 -0.37312 -0.37080 -0.35517 -0.33754 -0.33193 -0.32371 -0.31874 -0.31529 -0.29889 -0.29211 -0.28889 -0.24376 -0.22623 -0.22032 -0.20542 -0.16481 -0.05920 -0.04002 -0.03487 -0.01411 0.07015 0.08547 0.09682 0.10357 0.11366 0.11815 0.12539 0.12812 0.13433 0.13782 0.14440 0.15060 0.15383 0.16217 0.17093 0.17998 0.18036 0.19576 0.20373 0.21025 0.21707 0.22831 0.24217 0.25600 0.25790 0.26659 0.27465 0.28763 0.29137 0.29627 0.31438 0.31905 0.32529 0.32835 0.35002 0.35134 0.35651 0.36391 0.36940 0.37316 0.37748 0.38514 0.38811 0.39258 0.39514 0.40387 0.40824 0.42647 0.43425 0.43520 0.43757 0.45472 0.46224 0.47016 0.47533 0.48420 0.50918 0.51321 0.53614 0.53926 0.56110 0.58500 0.59477 0.61400 0.62265 0.63285 0.63699 0.64407 0.65132 0.66710 0.68043 0.71027 0.73536 0.75548 0.77320 0.81507 0.83788 0.86132 0.91019 0.91504 0.92648 0.95073 0.95479 0.98081 0.99385 0.99956 1.00739 1.02436 1.06501 1.09583 1.11133 1.13033 1.13376 1.17478 1.19476 1.20067 1.22541 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15944 0.83091 0.84303 0.74857 1.04958 0.99259 0.97651 0.24472 0.23571 0.16608 1.17435 0.81379 0.75134 0.46954 0.90383 0.90334 0.79445 -0.10461 -0.13451 0.17223 1.17435 0.81378 0.75121 0.47265 0.90428 0.90171 0.79603 -0.10694 -0.12486 0.16779 1.17439 0.81382 0.75384 0.42891 0.91830 0.88063 0.78274 -0.08169 -0.14073 0.15586 1.17441 0.81379 0.75389 0.43667 0.91599 0.87813 0.78241 -0.08663 -0.10049 0.14845 1.17429 0.81415 0.72509 0.71863 0.90525 0.87727 0.86401 0.23633 0.16094 0.14536 1.17429 0.81414 0.72517 0.71500 0.91169 0.87331 0.86174 0.26189 0.16902 0.13867 1.17438 0.81399 0.75129 0.55713 0.92441 0.90555 0.78335 0.07867 0.18757 0.23194 1.17439 0.81399 0.75162 0.55786 0.92500 0.90283 0.78446 0.07803 0.18796 0.23142 1.17440 0.81401 0.75337 0.55446 0.91974 0.91079 0.77986 0.09812 0.18075 0.24197 1.17440 0.81401 0.75198 0.55239 0.91997 0.90575 0.78549 0.08994 0.17848 0.24958 1.17441 0.81414 0.75403 0.53313 0.91866 0.90946 0.77748 0.01788 0.11462 0.23127 1.17441 0.81414 0.75373 0.53248 0.91891 0.90579 0.78138 0.01840 0.11946 0.22763 1.17441 0.81415 0.75490 0.53056 0.93806 0.89239 0.77383 0.14611 0.00724 0.20902 1.17442 0.81414 0.75485 0.53204 0.93807 0.88952 0.77566 0.14501 0.01169 0.20403 0.51085 0.27760 0.51694 0.25556 0.51286 0.24490 0.51636 0.25366 0.50764 0.23284 0.51647 0.23520 0.51635 0.23548 0.51607 0.24709 0.51632 0.25183 0.51610 0.25623 0.51610 0.25617 0.51600 0.25615 0.51606 0.25657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.247143 0.256252 0.249996 0.313930 0.283382 -0.621311 -0.644912 -0.408288 -0.407559 -0.427463 -0.421983 -0.245064 -0.246324 -0.240673 -0.239432 0.211551 0.227505 0.242238 0.229983 0.259514 0.248330 0.248168 0.236841 0.231844 0.227667 0.227730 0.227853 0.227367 0.00000 -3.19414800e-01 1.17294475e-01 -2.57818505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8119 0.2981 -0.6553 1.0851 -77.6613 -82.2348 -90.7461 3.4770 -0.3369 2.5819 5.8861 1.3126 -7.1987 3.4770 -0.3369 2.5819 3.7140 23.5899 1.5062 -12.2042 3.9644 1.3439 0.4000 -3.3158 -9.4558 16.7147 -2340.7888 -1146.6006 -287.9611 -1.7037 8.4307 47.4433 29.8157 -7.7629 -4.2657 -584.4670 -530.3862 -233.6539 -0.4587 8.0383 2.1040 0 -595.2225971 8.735E-9 6.296E-5 4.3761609,0.9758626,-5.3520235,2.5850414,-0.2504786,1.9195875 C01 [X(C14H13N1)] -0.3194148 0.1172945 -0.2578185 @ 0.000230004 -0.000075090 0.000098545 -0.000062654 -0.000012946 0.000001803 -0.000021532 -0.000030260 0.000006271 0.000015246 -0.000021024 -0.000053298 0.000150801 0.000103659 -0.000033776 0.000002094 0.000219842 0.000009259 -0.000183132 0.000134015 -0.000122581 -0.000094137 -0.000058229 0.000006328 0.000091833 -0.000053912 0.000006466 -0.000021374 -0.000120373 -0.000011674 -0.000026496 -0.000109180 0.000064289 0.000044628 0.000030348 -0.000021181 -0.000042568 0.000027678 -0.000023828 -0.000013520 0.000013496 0.000020088 -0.000013916 0.000024321 0.000010744 0.000019526 -0.000054439 -0.000016267 -0.000003269 -0.000032318 -0.000058971 0.000001672 -0.000042946 0.000094297 -0.000018868 -0.000006811 0.000050006 -0.000084744 -0.000062395 -0.000016780 0.000042201 0.000033638 -0.000000825 -0.000031377 0.000028417 0.000005428 0.000009762 0.000045406 -0.000015665 -0.000006606 0.000020973 -0.000019885 0.000000981 -0.000012435 0.000022086 0.000009372 -0.000000677 0.000000078 0.000011488 0.000014576 0.000008101 -0.000005415 -0.000003331 -0.000009059 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s6;s7;s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000081183 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s6;s7;s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20913.inp" -scrdir="/scratch/" chk=000081183-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 000081183 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000063 0.012273 0.003619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.704305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.0176590169 176 412 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s6;s7;s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234256 0.000000 3.242576 1.494012 0.000000 2.511678 1.431317 2.540908 0.000000 2.550020 2.538106 1.431721 3.085420 0.000000 1.492926 2.557489 2.954079 1.522349 2.930343 0.000000 1.491496 2.937077 2.556726 2.877929 1.529016 2.506121 0.000000 4.552476 1.420305 2.529582 2.456974 3.717536 3.851969 4.143182 0.000000 4.558688 2.532582 1.420511 3.728904 2.457724 4.152983 3.855993 3.072123 0.000000 3.527601 2.455912 3.829144 1.414297 4.444808 2.551722 4.040252 2.812542 4.916194 0.000000 3.579324 3.828285 2.456740 4.454945 1.415232 4.106313 2.566831 4.900784 2.813201 5.838050 0.000000 5.185088 2.465473 3.830903 2.843144 4.911709 4.362536 5.028091 1.411178 4.446270 2.442528 6.189935 0.000000 5.204597 3.832875 2.465531 4.926701 2.843848 5.055246 4.372367 4.439473 1.411033 6.206789 2.442856 5.832770 0.000000 4.767547 2.847790 4.341579 2.463499 5.207680 3.856178 4.985327 2.444247 5.216115 1.413311 6.587245 1.413591 6.596858 0.000000 4.806154 4.342393 2.848413 5.223187 2.464226 5.037432 3.870052 5.202651 2.444929 6.598306 1.413042 6.586416 1.414325 7.189647 0.000000 2.169306 2.743755 2.758679 2.139622 2.846929 1.116930 2.946396 4.075022 3.674531 3.290001 3.789198 4.777504 4.452059 4.467556 4.500663 0.000000 2.113434 3.451857 4.029944 2.160455 4.016035 1.105365 3.418401 4.599556 5.179476 2.628028 5.143595 4.834016 6.097477 4.028963 6.083299 1.791236 0.000000 2.106736 2.739637 2.768945 2.742037 2.158754 2.888955 1.106388 3.675218 4.117322 3.653784 3.321745 4.410385 4.828017 4.399259 4.512859 3.556052 3.728111 0.000000 2.105597 4.014225 3.462458 3.958333 2.175755 3.417829 1.104658 5.168026 4.622816 5.059980 2.664064 6.060140 4.869254 6.013040 4.069036 3.807889 4.209769 1.778742 0.000000 1.030568 4.084776 3.853043 3.392267 2.971375 2.084466 2.098535 5.459053 5.030167 4.415595 3.656915 6.146866 5.462959 5.711373 4.884474 2.400974 2.474733 2.952004 2.308479 0.000000 5.305960 2.175247 2.729717 3.447959 3.965189 4.728971 4.653419 1.096086 2.831917 3.908324 4.930177 2.175039 4.085774 3.436685 4.991039 4.815532 5.568273 4.207048 5.590181 6.166417 0.000000 5.301661 2.735359 2.175872 3.978349 3.449009 4.646327 4.730312 2.841849 1.096249 4.954171 3.909270 4.106224 2.174818 5.017907 3.437518 4.163607 5.579088 4.855499 5.587843 5.842951 2.454671 0.000000 3.670567 3.445374 4.705893 2.168088 5.130780 2.743292 4.500572 3.909063 5.845381 1.096531 6.499936 3.437153 7.078430 2.178438 7.361801 3.580724 2.369120 4.190516 5.424711 4.441605 5.004829 5.935129 0.000000 3.743868 4.706835 3.448316 5.144670 2.171517 4.587316 2.764102 5.827895 3.910698 6.499820 1.097562 7.057198 3.437301 7.346983 2.177141 4.363824 5.537301 3.603057 2.409309 3.612975 5.907937 5.006811 7.050810 0.000000 6.255207 3.454733 4.704688 3.938882 5.834607 5.457955 6.011156 2.176262 5.129208 3.438388 7.050505 1.095746 6.484229 2.181229 7.338318 5.845133 5.907686 5.324952 7.009853 7.226440 2.503294 4.641110 4.346633 7.941867 0.000000 6.270917 4.707753 3.454932 5.851798 3.939548 6.031935 5.468026 5.125138 2.176340 7.073317 3.438390 6.489422 1.095709 7.355871 2.181498 5.350229 7.040789 5.900048 5.945407 6.499918 4.621904 2.503179 7.971050 4.345854 7.028774 0.000000 5.632112 3.943366 5.437097 3.452928 6.274692 4.729651 5.947149 3.439484 6.288861 2.180102 7.664447 2.182205 7.677949 1.095605 8.285057 5.389884 4.709994 5.308638 6.937076 6.558613 4.344795 6.028909 2.510322 8.396443 2.517974 8.411799 0.000000 5.678072 5.438182 3.944202 6.293543 3.454331 6.007465 4.746233 6.272762 3.439827 7.678632 2.180730 7.665011 2.182367 8.285361 1.095794 5.425401 7.021486 5.436331 4.755039 5.623327 5.996721 4.345078 8.416429 2.508845 8.389647 2.517226 9.380735 0.000000 C14H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s6;s7;s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1006024 0.5069440 0.3783355 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= 6786 NPrTT= 34807 LenC2= 6424 LenP2D= 22204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.029097356102 -595.100243259024 -0.071145902923 -595.215944082199 -0.115700823175 -595.216146098662 -0.000202016463 -595.221848458362 -0.005702359700 -595.222316818784 -0.000468360422 -595.222333890080 -0.000017071296 -595.222335318187 -0.000001428107 -595.222596871933 -0.000261553746 -595.222597259034 -0.000000387101 -595.222597162044 0.000000096990 -595.222597397723 -0.000000235680 -595.222597405251 -0.000000007528 -595.222597405675 -0.000000000424 -595.222597405777 -0.000000000101 -595.222597405787 -0.000000000010 -595.222597405792 -0.000000000005 -595.222597406 17 5.920650437277e+02 -3.216081741614e+03 1.111776441463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 4.69D+02 1.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 6.71D+01 2.16D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 3.52D-01 6.76D-02. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 8.48D-05 9.90D-04. 56 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 2.41D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 2.86D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 1.32D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.123 -0.851 157.359 -1.979 0.223 86.483 403.101 -0.429 322.580 -4.937 -0.904 147.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489.100S 2017-06-11T14:24:20.000+02:00 -13.98008 -9.92053 -9.91923 -9.91500 -9.91468 -9.91306 -9.91111 -9.90707 -9.90646 -9.90566 -9.90550 -9.90538 -9.90500 -9.90405 -9.90338 -0.82605 -0.78203 -0.76979 -0.70416 -0.69391 -0.68236 -0.65553 -0.61706 -0.58643 -0.56454 -0.52855 -0.52327 -0.51212 -0.46057 -0.44832 -0.44087 -0.41995 -0.40971 -0.40184 -0.39102 -0.38172 -0.37312 -0.37080 -0.35517 -0.33754 -0.33193 -0.32371 -0.31874 -0.31529 -0.29889 -0.29211 -0.28889 -0.24376 -0.22623 -0.22032 -0.20542 -0.16481 -0.05920 -0.04002 -0.03487 -0.01411 0.07015 0.08547 0.09682 0.10357 0.11366 0.11815 0.12539 0.12812 0.13433 0.13782 0.14440 0.15060 0.15383 0.16217 0.17093 0.17998 0.18036 0.19576 0.20373 0.21025 0.21707 0.22831 0.24217 0.25600 0.25790 0.26659 0.27465 0.28763 0.29137 0.29627 0.31438 0.31905 0.32529 0.32835 0.35002 0.35134 0.35651 0.36391 0.36940 0.37316 0.37748 0.38514 0.38811 0.39258 0.39514 0.40387 0.40824 0.42647 0.43425 0.43520 0.43757 0.45472 0.46224 0.47016 0.47533 0.48420 0.50918 0.51321 0.53614 0.53926 0.56111 0.58500 0.59477 0.61400 0.62265 0.63285 0.63699 0.64407 0.65132 0.66710 0.68043 0.71027 0.73536 0.75549 0.77320 0.81507 0.83788 0.86132 0.91019 0.91504 0.92648 0.95073 0.95479 0.98081 0.99385 0.99956 1.00739 1.02436 1.06501 1.09583 1.11133 1.13033 1.13376 1.17478 1.19476 1.20067 1.22542 1.23001 1.27122 1.28219 1.33233 1.34285 1.46283 1.48534 1.58920 22.28565 22.44814 22.52949 22.57474 22.58273 22.61497 22.63953 22.64219 22.67263 22.68772 22.70352 22.71738 22.79165 22.79272 31.51208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.247150 0.256252 0.249975 0.313953 0.283386 -0.621326 -0.644884 -0.408284 -0.407560 -0.427468 -0.421983 -0.245066 -0.246328 -0.240679 -0.239426 0.211551 0.227506 0.242229 0.229982 0.259518 0.248328 0.248169 0.236840 0.231846 0.227667 0.227732 0.227855 0.227364 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 N C C C C C C C C C C C C C C 0.012368 0.256252 0.249975 0.313953 0.283386 -0.182268 -0.172674 -0.159956 -0.159391 -0.190629 -0.190137 -0.017399 -0.018596 -0.012824 -0.012063 0.00000 -3.20241592e-01 -1.14490676e-01 2.58033319e-01 2.17123258e+02 -8.50705124e-01 1.57358732e+02 -1.97880131e+00 2.22837209e-01 8.64833179e+01 -12.7627 -11.8973 -9.1371 -0.0004 -0.0003 -0.0002 83.9209 99.6409 135.4226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.9101 99.6277 135.4162 145.3539 237.8430 270.4095 309.8110 339.0386 341.7830 407.0876 434.7139 479.9104 487.9919 494.6078 565.5053 574.5998 615.8708 618.4232 673.1548 704.3130 732.5923 757.9634 767.2646 782.1546 815.5014 826.8690 877.0090 888.4857 897.7033 947.4616 955.1229 981.6001 987.7411 988.1825 995.0460 1000.8732 1042.7033 1048.1744 1104.5889 1111.9828 1123.8915 1173.4793 1174.5544 1187.7338 1200.7323 1209.8779 1230.0291 1278.6083 1292.5517 1296.2853 1337.6501 1347.3476 1371.1763 1376.3570 1432.1086 1435.4418 1450.6717 1459.2841 1473.8533 1482.3634 1489.1190 1569.0434 1584.2023 1608.4118 1612.0397 2883.1604 2992.1294 3023.2867 3058.0004 3112.2484 3120.9682 3124.3580 3128.3769 3139.0539 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