Gaussian 09 GINC-KIMIK2027 CBGUSER 000030091 EM64L-G09RevD.01 1-May-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,11,10,8,7,6,14,4,9,5,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s7;s4;s6s10;s1s2s9;s6;s3s9;s14;s7;s8;s10;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17266.inp" -scrdir="/scratch/" chk=000030091.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 000030091 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 13 13 13 14 15 15 15 5 12 12 14 5 7 10 8 8 11 13 9 16 17 12 14 11 18 19 20 21 22 15 23 24 25 1.4087 1.3923 1.2263 1.2317 1.3911 1.4545 1.3971 1.3934 1.3931 1.3964 1.4916 1.3384 1.0844 1.0864 1.4801 1.4678 1.3979 1.0872 1.0871 1.0953 1.0954 1.0945 1.5066 1.0935 1.095 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 1 1 4 8 8 11 4 4 9 5 5 6 7 7 12 4 4 11 6 6 10 1 1 2 6 6 6 20 20 21 3 3 9 14 14 14 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 7 10 10 4 8 8 11 13 13 9 16 16 6 17 17 12 14 14 11 18 18 10 19 19 2 9 9 20 21 22 21 22 22 9 15 15 23 24 25 24 25 25 121.8407 118.9417 118.8434 122.215 120.5345 117.6803 121.7852 120.0348 120.0021 119.9631 120.2635 116.0436 123.6769 118.999 120.1861 120.8148 121.7372 116.2199 122.0428 120.0199 120.8644 119.1157 120.3177 120.5388 119.1434 121.4179 116.6824 121.8997 111.1201 111.1808 110.0654 106.9891 108.7131 108.6712 120.5056 121.5287 117.9645 111.4733 108.6282 110.231 106.888 110.9057 108.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 7 7 10 10 5 5 10 10 5 5 7 7 1 1 4 4 11 11 13 13 8 8 13 13 8 8 8 11 11 11 4 4 16 16 7 7 14 14 7 7 12 12 4 4 18 18 3 3 3 9 9 9 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 5 5 12 12 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 15 15 4 8 2 9 1 8 1 8 9 16 9 16 11 18 11 18 6 17 6 17 5 17 5 17 10 19 10 19 20 21 22 20 21 22 12 14 12 14 1 2 1 2 3 15 3 15 6 19 6 19 23 24 25 23 24 25 -0.0257 179.9929 179.9414 0.0233 0.0271 -179.9923 -179.9736 0.007 -0.029 -178.6273 179.9717 1.3734 -0.0108 179.9811 179.9885 -0.0196 179.9861 0.0931 0.005 -179.888 -0.0132 179.8792 -179.9925 -0.1001 0.0094 -179.8747 179.9887 0.1046 -148.7832 -29.7314 90.7362 31.2375 150.2893 -89.2431 0.0282 -179.972 178.5148 -1.4853 -0.0253 -179.9429 179.9749 0.0573 150.3917 -30.0012 -29.6085 149.9987 0.0027 179.8884 -179.9893 -0.1036 141.7097 24.1917 -94.6736 -37.8931 -155.4112 85.7235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5576 LenP2D= 19081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.26D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00083 0.00934 0.00973 0.01551 0.01664 0.01728 0.01883 0.02007 0.02066 0.02112 0.02120 0.02137 0.02171 0.02185 0.02222 0.03471 0.05205 0.06865 0.07031 0.07253 0.07342 0.13607 0.14787 0.15747 0.15978 0.15996 0.16002 0.16016 0.16042 0.16104 0.16348 0.17043 0.22126 0.23130 0.23658 0.23889 0.24152 0.24449 0.25005 0.25241 0.27289 0.29298 0.30232 0.31710 0.33495 0.34135 0.34176 0.34230 0.34330 0.34420 0.34557 0.35132 0.35149 0.35196 0.35274 0.36121 0.38082 0.41125 0.41583 0.42315 0.43959 0.45290 0.45983 0.46954 0.47458 0.57429 0.89332 0.91082 RFO step: Lambda=-2.87320631D-10. 1 2 0.00017897 0.00000004 0.00000012 0.00000012 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 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 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 2.62170 2.81314 2.33231 2.38340 2.69697 2.71378 2.69715 2.66746 2.66673 2.70687 2.86442 2.62948 2.07051 2.06745 2.79809 2.84591 2.64404 2.07190 2.07055 2.09013 2.08288 2.09071 2.89807 2.09085 2.07931 2.08870 2.14698 2.05865 2.06160 2.16289 2.10579 2.05710 2.12030 2.07887 2.10977 2.09454 2.15337 2.05173 2.07803 2.09202 2.07281 2.11836 2.09665 2.10799 2.07851 2.10350 2.07820 2.10148 2.11008 2.07849 2.09462 2.00540 2.00421 2.27352 1.93796 1.95117 1.93649 1.88512 1.86624 1.88359 2.13308 2.09338 2.05667 1.94479 1.88182 1.95527 1.89142 1.88641 1.90290 0.00305 -3.13629 3.10137 -0.03059 0.01489 -3.12904 -3.13646 0.00280 -0.00309 3.12678 -3.13432 -0.00444 -0.00047 -3.14025 3.13074 -0.00904 3.13570 -0.00335 -0.00362 3.14051 0.00206 3.14104 -3.13687 0.00212 0.00023 3.14058 3.13917 -0.00366 -2.13856 -0.03196 2.07168 1.00573 3.11233 -1.06722 -0.02636 3.10661 3.12712 -0.02309 0.04122 -3.08892 -3.09190 0.06115 -3.00137 0.12907 0.13169 -3.02105 -0.00101 -3.14136 3.13874 -0.00160 1.98428 -0.08920 -2.18301 -1.14642 3.06328 0.96947 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00022 -0.00021 -0.00022 -0.00020 -0.00019 -0.00020 0.00005 0.00008 0.00001 0.00004 -0.00008 -0.00009 -0.00011 -0.00012 -0.00027 -0.00024 -0.00024 -0.00021 0.00001 0.00000 0.00000 0.00000 0.00026 0.00025 0.00027 0.00024 0.00022 0.00025 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00004 0.00000 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00028 -0.00027 -0.00028 -0.00026 -0.00025 -0.00027 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00006 -0.00002 -0.00004 -0.00005 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00007 0.00004 -0.00007 -0.00006 -0.00004 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00003 0.00001 0.00006 0.00004 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00005 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 -0.00050 -0.00049 -0.00051 -0.00046 -0.00044 -0.00046 0.00007 0.00008 0.00003 0.00004 -0.00010 -0.00012 -0.00011 -0.00013 -0.00025 -0.00024 -0.00024 -0.00023 -0.00001 -0.00001 0.00001 0.00001 0.00023 0.00019 0.00021 0.00021 0.00018 0.00020 2.62170 2.81312 2.33231 2.38341 2.69698 2.71379 2.69714 2.66746 2.66673 2.70686 2.86442 2.62948 2.07051 2.06745 2.79810 2.84590 2.64404 2.07190 2.07054 2.09012 2.08288 2.09072 2.89806 2.09084 2.07931 2.08871 2.14699 2.05865 2.06160 2.16289 2.10579 2.05710 2.12029 2.07888 2.10976 2.09454 2.15337 2.05173 2.07803 2.09201 2.07281 2.11836 2.09665 2.10797 2.07853 2.10350 2.07821 2.10147 2.11008 2.07849 2.09461 2.00541 2.00421 2.27352 1.93797 1.95117 1.93648 1.88513 1.86624 1.88358 2.13308 2.09338 2.05667 1.94482 1.88182 1.95525 1.89143 1.88639 1.90289 0.00309 -3.13626 3.10143 -0.03055 0.01482 -3.12910 -3.13649 0.00277 -0.00308 3.12683 -3.13434 -0.00442 -0.00044 -3.14024 3.13080 -0.00900 3.13572 -0.00333 -0.00360 3.14054 0.00206 3.14104 -3.13682 0.00216 0.00022 3.14057 3.13912 -0.00371 -2.13906 -0.03244 2.07117 1.00527 3.11189 -1.06769 -0.02629 3.10669 3.12715 -0.02305 0.04112 -3.08905 -3.09200 0.06101 -3.00162 0.12883 0.13145 -3.02128 -0.00102 -3.14136 3.13875 -0.00159 1.98451 -0.08900 -2.18280 -1.14621 3.06346 0.96967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000935 0.000179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.809471e-10 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 1 1 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 13 13 13 14 15 15 15 5 12 12 14 5 7 10 8 8 11 13 9 16 17 12 14 11 18 19 20 21 22 15 23 24 25 1.3873 1.4886 1.2342 1.2612 1.4272 1.4361 1.4273 1.4116 1.4112 1.4324 1.5158 1.3915 1.0957 1.094 1.4807 1.506 1.3992 1.0964 1.0957 1.106 1.1022 1.1064 1.5336 1.1064 1.1003 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 1 1 4 8 8 11 4 4 9 5 5 6 7 7 12 4 4 11 6 6 10 1 1 2 6 6 6 20 20 21 3 3 9 14 14 14 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 7 10 10 4 8 8 11 13 13 9 16 16 6 17 17 12 14 14 11 18 18 10 19 19 2 9 9 20 21 22 21 22 22 9 15 15 23 24 25 24 25 25 123.0129 117.9522 118.1208 123.9245 120.6529 117.863 121.484 119.1106 120.8807 120.0084 123.379 117.5555 119.0623 119.8636 118.7631 121.3731 120.1293 120.7788 119.0901 120.5218 119.0723 120.4058 120.8989 119.0885 120.0126 114.9012 114.8327 130.2633 111.037 111.7938 110.9525 108.0095 106.9277 107.922 122.2166 119.942 117.8383 111.4284 107.8201 112.0286 108.3702 108.0832 109.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 7 7 10 10 5 5 10 10 5 5 7 7 1 1 4 4 11 11 13 13 8 8 13 13 8 8 8 11 11 11 4 4 16 16 7 7 14 14 7 7 12 12 4 4 18 18 3 3 3 9 9 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 5 5 12 12 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 15 4 8 2 9 1 8 1 8 9 16 9 16 11 18 11 18 6 17 6 17 5 17 5 17 10 19 10 19 20 21 22 20 21 22 12 14 12 14 1 2 1 2 3 15 3 15 6 19 6 19 23 24 25 23 24 0.1748 -179.696 177.6952 -1.7529 0.8531 -179.2808 -179.7058 0.1603 -0.1772 179.1513 -179.5831 -0.2547 -0.0269 -179.9229 179.3781 -0.5179 179.6623 -0.1922 -0.2074 179.9381 0.1178 179.9684 -179.7292 0.1214 0.013 179.9421 179.8614 -0.2094 -122.5303 -1.8309 118.6984 57.624 178.3234 -61.1473 -1.5103 177.9957 179.1708 -1.3231 2.3617 -176.9822 -177.1527 3.5034 -171.9659 7.3953 7.5452 -173.0936 -0.0581 -179.9865 179.8365 -0.0919 113.691 -5.1106 -125.0772 -65.6853 175.5131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,10,8,7,6,14,4,9,5,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s7;s4;s6s10;s1s2s9;s6;s3s9;s14;s7;s8;s10;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285210 0.000000 4.301305 2.793438 0.000000 2.431273 4.076350 4.725400 0.000000 1.408737 3.568072 5.033271 1.391128 0.000000 3.673751 5.934201 7.332012 2.801749 2.400895 0.000000 2.811352 3.573652 3.462543 1.454535 2.451382 4.255635 0.000000 2.397888 4.683097 6.400686 2.432879 1.393412 1.393063 3.747196 0.000000 2.445392 2.369166 2.346689 2.422654 2.802928 5.040116 1.338408 4.195982 0.000000 3.697639 5.472762 5.934496 1.397069 2.400457 2.423807 2.496812 2.799334 3.704751 0.000000 4.175955 6.261542 7.133172 2.420743 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4.352692 5.179319 0.000000 4.943587 7.238140 8.990858 4.375268 3.839207 1.515785 5.809728 2.546514 6.635395 3.844265 2.553662 6.324777 0.000000 3.893999 3.034476 1.261239 3.863799 4.377728 6.624713 2.519687 5.788772 1.505988 5.045762 6.293886 2.574630 8.119612 0.000000 5.102736 4.549671 2.423523 4.374315 5.265857 7.233807 2.943167 6.646407 2.603257 5.239403 6.608883 3.956344 8.749323 1.533593 0.000000 3.903896 4.592794 3.967512 2.172227 3.435674 4.931178 1.095666 4.641504 2.148907 2.747761 4.138181 3.481732 6.426153 2.715352 2.518533 0.000000 2.600184 4.750406 6.970245 3.454850 2.162325 2.189944 4.615773 1.094045 4.889169 3.931365 3.456335 4.088747 2.783001 6.372013 7.389992 5.575001 0.000000 4.619557 6.232413 6.376010 2.181734 3.441811 3.458851 2.771355 3.934028 4.158734 1.096402 2.170848 4.999290 4.723526 5.160556 5.027194 2.537925 5.027717 0.000000 5.293616 7.419753 8.320875 3.447443 3.906684 2.185946 4.688218 3.439324 5.922874 2.166059 1.095686 6.252725 2.746235 7.207418 7.367902 4.853267 4.360338 2.502130 0.000000 5.637533 7.922673 9.544466 4.878959 4.493246 2.173614 6.293335 3.291128 7.194559 4.182681 2.854069 6.976141 1.106048 8.646244 9.201906 6.819737 3.571974 4.939382 2.770197 0.000000 4.927453 7.157523 9.192988 4.901947 4.064072 2.180147 6.299501 2.656165 6.935377 4.641940 3.478618 6.390624 1.102212 8.439856 9.230895 7.043747 2.432638 5.610253 3.818920 1.786628 0.000000 5.607280 7.877199 9.570600 4.875636 4.474276 2.172786 6.292653 3.268485 7.185843 4.196636 2.876552 6.947136 1.106356 8.650173 9.189652 6.830615 3.536200 4.962459 2.814032 1.777626 1.785887 0.000000 5.345809 5.084087 3.122652 4.297947 5.325922 7.103409 2.948585 6.649481 2.946184 4.985897 6.363628 4.359665 8.603317 2.194517 1.106428 2.312026 7.463241 4.654226 7.044113 8.929515 9.153454 9.091381 0.000000 5.986322 5.083182 2.502069 5.456923 6.281380 8.315304 4.021863 7.677692 3.503649 6.339086 7.709100 4.711034 9.830995 2.143698 1.100326 3.611248 8.372952 6.100084 8.463256 10.290072 10.285540 10.274370 1.789485 0.000000 5.248388 4.954192 3.189932 4.249190 5.249884 7.048057 2.913663 6.575521 2.882603 4.963855 6.332050 4.254424 8.545830 2.201164 1.105294 2.342935 7.377516 4.663145 7.026609 9.051967 9.089315 8.859942 1.790263 1.795946 0.000000 1.4652515 0.3388096 0.2764197 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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5544 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.57D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.718209169417 -687.699731881205 0.018477288212 -687.628116650919 0.071615230286 -687.480917129191 0.147199521728 -687.480829481981 0.000087647210 -687.252861514075 0.227967967905 -687.736598773046 -0.483737258970 -687.856289405025 -0.119690631979 -688.025557851936 -0.169268446911 -688.051191403434 -0.025633551498 -688.060385152056 -0.009193748622 -688.062115588611 -0.001730436554 -688.062149673932 -0.000034085321 -688.062154256677 -0.000004582745 -688.062154597022 -0.000000340344 -688.062154745562 -0.000000148541 -688.062154756689 -0.000000011127 -688.062154758053 -0.000000001364 -688.062154758390 -0.000000000337 -688.062154758411 -0.000000000020 -688.062154758411 0.000000000000 -688.062154758 21 6.857622830339e+02 -3.453248613242e+03 1.155692724790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50759264e+00 2.30163433e+00 3.20991219e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.023841819 -0.007927697 0.000956913 -0.006758666 -0.030328443 0.004256778 -0.036538866 -0.021336364 -0.017930876 -0.024594718 0.019348954 -0.002213669 -0.002915805 -0.023214456 0.000749375 0.011430603 -0.005904354 0.002310164 0.050650096 0.013344155 -0.001005090 -0.005918273 -0.010154144 0.000344655 -0.006537281 -0.007579077 0.005141352 0.014460112 0.009232185 -0.001441377 -0.007220196 0.018580360 -0.001321949 -0.024065195 0.025860804 -0.005206017 0.006420113 -0.002367446 0.004655949 0.004546509 0.001073288 0.008828215 -0.005704014 0.002613098 0.009198493 -0.004846418 0.005970749 0.000881976 -0.000408146 -0.005271223 0.000692189 -0.004037890 0.005116880 -0.000321541 0.005169498 0.002573026 0.000241229 0.004422671 0.004250957 -0.000044881 0.001808458 -0.005749269 0.000386026 0.005552448 -0.001763588 -0.005918241 0.005670263 0.005097654 0.002732104 -0.005494014 0.000280618 -0.002876594 0.001066893 0.008253331 -0.003095182 0.050650096 0.012216491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.079073590983 -688.079101394275 -0.000027803291 -688.079101190886 0.000000203388 -688.079101470892 -0.000000280006 -688.079101704993 -0.000000234101 -688.079101711730 -0.000000006737 -688.079101711789 -0.000000000059 -688.079101711892 -0.000000000103 -688.079101711882 0.000000000010 -688.079101712 9 6.847983523309e+02 -3.419484352444e+03 1.139444314883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.826267 -18.766850 -18.758092 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13242 0.85922 0.95444 0.90583 1.00743 1.18557 1.21876 0.17811 0.35896 0.45949 1.13257 0.85906 0.98564 0.84984 1.20973 1.14743 1.00830 0.32968 0.25982 0.35043 1.13258 0.85909 0.98237 0.86657 1.18796 1.23455 0.93065 0.30725 0.33220 0.33951 1.17425 0.81389 0.75000 0.41105 0.92092 0.90728 0.81831 -0.13663 -0.25344 0.22836 1.17444 0.81375 0.77506 0.34764 0.87906 0.86384 0.79195 -0.02822 0.00388 0.18680 1.17447 0.81400 0.76331 0.40224 0.91274 0.91636 0.72330 -0.12454 -0.25928 0.20755 1.17443 0.81376 0.75695 0.61202 0.93105 0.96163 0.70081 -0.00726 0.17401 0.22557 1.17432 0.81400 0.74783 0.56701 0.89846 0.94955 0.78869 0.15787 0.19674 0.24334 1.17434 0.81393 0.74852 0.48287 0.91714 0.87851 0.81348 -0.08861 -0.11748 0.24633 1.17439 0.81400 0.75330 0.56183 0.92411 0.93621 0.74850 0.07563 0.16186 0.24125 1.17436 0.81405 0.74816 0.56872 0.92902 0.91671 0.77467 0.13522 0.06588 0.24447 1.17463 0.81379 0.79672 0.28967 0.76162 0.91839 0.75903 0.13476 0.12331 0.16455 1.17418 0.81432 0.72350 0.73719 0.87167 0.93692 0.92797 0.14497 0.24921 0.22119 1.17464 0.81385 0.79018 0.35630 0.87526 0.89741 0.68238 0.07174 0.05580 0.16750 1.17420 0.81425 0.72621 0.72068 0.94477 0.87106 0.91926 0.27378 0.15649 0.19705 0.51503 0.22337 0.50990 0.21605 0.51448 0.24605 0.51453 0.24572 0.50610 0.25641 0.51056 0.25373 0.50578 0.25548 0.50519 0.25882 0.50506 0.22481 0.50604 0.25654 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 O O O C C C C C C C C C C C C H H H H H H H H H H -0.260223 -0.132506 -0.172725 0.366015 0.191812 0.469840 -0.342973 -0.537831 0.130986 -0.391080 -0.371269 0.063536 -0.801127 0.114937 -0.797756 0.261606 0.274058 0.239473 0.239748 0.237493 0.235707 0.238743 0.235986 0.270130 0.237421 0.00000 2.55701489e+00 2.46400913e+00 -1.53344360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4993 6.2629 -0.3898 9.0342 -87.7129 -86.8488 -88.0410 -14.9517 1.6944 1.0896 -0.1787 0.6855 -0.5068 -14.9517 1.6944 1.0896 134.7664 28.6196 -23.5879 16.2437 41.2827 -20.1832 -10.9733 -5.6887 -6.9364 -3.0036 -3965.6366 -969.1682 -115.7881 -112.4795 122.3927 -9.6608 -3.8315 78.6514 -9.1435 -789.7426 -687.0968 -181.8562 9.7178 24.8466 12.6381 0 -688.0791017 4.93E-9 3.65E-6 -0.1328425,0.5096159,-0.3767734,-11.1162447,1.25975,0.8100652 C01 [X(C12H10O3)] 2.5570149 2.4640091 -0.1533444 @ -0.000003770 0.000002796 0.000006421 0.000001122 0.000000008 0.000005607 -0.000004904 -0.000004573 0.000001506 0.000003753 0.000001405 -0.000001042 -0.000000229 -0.000003139 0.000002899 -0.000002004 0.000002054 0.000004207 -0.000003280 -0.000000141 -0.000001445 0.000000075 0.000000227 0.000004234 -0.000004015 0.000000609 -0.000000084 -0.000004614 -0.000000026 -0.000001350 0.000002362 -0.000001061 -0.000002294 0.000006516 -0.000004117 0.000002607 0.000001783 0.000000798 0.000004370 0.000008525 0.000007324 -0.000006315 -0.000002326 -0.000004361 -0.000002534 -0.000000366 0.000000360 -0.000005782 0.000000909 0.000000143 0.000006804 0.000000031 0.000000211 -0.000005660 -0.000000800 0.000000291 -0.000002449 -0.000000907 0.000002535 0.000003154 0.000000500 0.000000636 0.000007838 0.000001022 -0.000001899 0.000003334 -0.000000497 0.000002855 -0.000009166 -0.000000267 -0.000000496 -0.000007114 0.000001381 -0.000002437 -0.000007746 192.12659999999994 AuxInfo=1/0/N:13,15,11,10,8,7,6,14,4,9,5,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s7;s4;s6s10;s1s2s9;s6;s3s9;s14;s7;s8;s10;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030091 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,11,10,8,7,6,14,4,9,5,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s7;s4;s6s10;s1s2s9;s6;s3s9;s14;s7;s8;s10;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4697.inp" -scrdir="/scratch/" chk=000030091-Freq.chk nprocshared=8 mem=31GB #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 000030091 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000054 0.000019 0.061292 0.012173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.195943e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.1625918868 170 400 170 53 53 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 25 25 25 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,10,8,7,6,14,4,9,5,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s7;s4;s6s10;s1s2s9;s6;s3s9;s14;s7;s8;s10;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299251 0.000000 4.383783 2.836548 0.000000 2.445504 4.150238 4.907444 0.000000 1.387343 3.584672 5.165534 1.427178 0.000000 3.692689 5.980040 7.534444 2.859604 2.442875 0.000000 2.808693 3.668841 3.667228 1.436071 2.453672 4.293954 0.000000 2.397436 4.694210 6.546758 2.476605 1.411560 1.411170 3.763443 0.000000 2.501985 2.465340 2.425688 2.489420 2.872284 5.152629 1.391459 4.283449 0.000000 3.727476 5.573875 6.179423 1.427269 2.448287 2.463301 2.527297 2.837631 3.807081 0.000000 4.198079 6.334130 7.359477 2.454212 2.811039 1.432412 3.792708 2.451530 4.943333 1.399163 0.000000 1.488650 1.234207 2.911242 2.926102 2.528088 4.969776 2.489370 3.794712 1.480688 4.352692 5.179320 0.000000 4.943587 7.238141 8.990858 4.375269 3.839206 1.515785 5.809728 2.546514 6.635395 3.844266 2.553663 6.324777 0.000000 3.893999 3.034476 1.261239 3.863799 4.377729 6.624714 2.519687 5.788771 1.505989 5.045763 6.293887 2.574630 8.119613 0.000000 5.102736 4.549671 2.423524 4.374315 5.265858 7.233808 2.943167 6.646407 2.603258 5.239403 6.608883 3.956345 8.749323 1.533593 0.000000 3.903896 4.592793 3.967511 2.172227 3.435674 4.931178 1.095667 4.641503 2.148906 2.747761 4.138182 3.481732 6.426153 2.715352 2.518533 0.000000 2.600184 4.750406 6.970244 3.454850 2.162324 2.189944 4.615773 1.094045 4.889168 3.931365 3.456336 4.088746 2.783002 6.372012 7.389992 5.575000 0.000000 4.619557 6.232413 6.376010 2.181735 3.441811 3.458850 2.771355 3.934028 4.158734 1.096402 2.170848 4.999290 4.723526 5.160556 5.027194 2.537926 5.027716 0.000000 5.293616 7.419754 8.320875 3.447444 3.906684 2.185946 4.688218 3.439324 5.922874 2.166060 1.095685 6.252725 2.746235 7.207418 7.367902 4.853268 4.360338 2.502130 0.000000 5.637534 7.922674 9.544466 4.878960 4.493246 2.173614 6.293335 3.291128 7.194559 4.182681 2.854068 6.976142 1.106048 8.646244 9.201906 6.819737 3.571974 4.939381 2.770196 0.000000 4.927453 7.157524 9.192988 4.901947 4.064072 2.180146 6.299500 2.656165 6.935376 4.641940 3.478618 6.390624 1.102212 8.439856 9.230895 7.043747 2.432638 5.610253 3.818919 1.786629 0.000000 5.607280 7.877200 9.570600 4.875637 4.474276 2.172786 6.292652 3.268485 7.185843 4.196636 2.876552 6.947137 1.106356 8.650174 9.189652 6.830616 3.536200 4.962458 2.814031 1.777626 1.785886 0.000000 5.345808 5.084087 3.122651 4.297946 5.325923 7.103410 2.948586 6.649481 2.946185 4.985897 6.363628 4.359665 8.603317 2.194517 1.106427 2.312026 7.463241 4.654226 7.044114 8.929515 9.153454 9.091381 0.000000 5.986321 5.083181 2.502069 5.456923 6.281381 8.315304 4.021863 7.677691 3.503649 6.339085 7.709099 4.711034 9.830995 2.143698 1.100325 3.611248 8.372952 6.100084 8.463256 10.290072 10.285540 10.274369 1.789485 0.000000 5.248388 4.954191 3.189932 4.249190 5.249884 7.048057 2.913664 6.575521 2.882604 4.963855 6.332050 4.254424 8.545830 2.201164 1.105294 2.342935 7.377516 4.663146 7.026610 9.051967 9.089315 8.859943 1.790264 1.795945 0.000000 C12H10O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,10,8,7,6,14,4,9,5,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s7;s4;s6s10;s1s2s9;s6;s3s9;s14;s7;s8;s10;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4652515 0.3388096 0.2764197 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= 6105 NPrTT= 31720 LenC2= 5544 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.57D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.746800838033 -687.710083191317 0.036717646716 -687.638004902610 0.072078288707 -686.304166155662 1.333838746947 -686.304141062723 0.000025092939 -686.187665871773 0.116475190950 -686.522152320525 -0.334486448752 -680.947306749436 5.574845571089 -687.511258369691 -6.563951620255 -687.868118040155 -0.356859670464 -687.985141723141 -0.117023682986 -688.029660858893 -0.044519135752 -688.072393243874 -0.042732384981 -688.078448572022 -0.006055328148 -688.079040855733 -0.000592283711 -688.079092617912 -0.000051762179 -688.079100820857 -0.000008202945 -688.079101661350 -0.000000840493 -688.079101970099 -0.000000308749 -688.079102006955 -0.000000036857 -688.079102018221 -0.000000011265 -688.079102020160 -0.000000001939 -688.079102020378 -0.000000000218 -688.079102020369 0.000000000009 -688.079102020 24 6.847983126239e+02 -3.419484240508e+03 1.139444233977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 4160749568 MDV= 4055001229 LenX= 4055001229 LenY= 4054971888 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 9.59D+02 2.30D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 2.79D+02 2.82D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 1.32D+00 1.35D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 4.90D-04 2.23D-03. 59 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 1.10D-07 3.33D-05. 11 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.08D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.59D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.182 -14.635 141.583 -0.238 0.225 63.812 550.008 -95.144 321.070 -2.564 1.237 98.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.800S Mon May 1 22:30:50 2017 -18.82627 -18.76685 -18.75809 -10.04083 -10.00115 -9.99922 -9.96176 -9.95276 -9.95246 -9.95003 -9.94183 -9.93114 -9.93006 -9.91462 -9.90853 -1.01816 -0.96100 -0.95205 -0.81502 -0.77987 -0.72956 -0.70689 -0.68227 -0.65798 -0.60217 -0.60083 -0.58187 -0.53048 -0.50624 -0.47197 -0.46932 -0.42964 -0.42554 -0.42403 -0.41848 -0.40333 -0.39558 -0.39388 -0.37679 -0.37288 -0.36731 -0.35681 -0.35146 -0.34400 -0.34038 -0.33308 -0.31022 -0.30807 -0.29089 -0.24366 -0.24298 -0.22491 -0.19950 -0.12837 -0.07177 -0.05693 -0.04604 0.03665 0.04430 0.06723 0.07761 0.08444 0.09255 0.09844 0.11392 0.12296 0.12868 0.13507 0.14370 0.15188 0.15976 0.16238 0.17258 0.18017 0.18492 0.20669 0.21275 0.22254 0.22822 0.23369 0.23716 0.25129 0.25279 0.25972 0.27665 0.28037 0.29505 0.30101 0.30916 0.31629 0.32382 0.33189 0.34035 0.35069 0.35961 0.36251 0.36630 0.36936 0.38148 0.38769 0.39818 0.40542 0.42438 0.44079 0.44287 0.44652 0.46826 0.47563 0.48139 0.50269 0.50797 0.51183 0.54392 0.56573 0.59619 0.60790 0.61890 0.64119 0.66478 0.70644 0.71384 0.74041 0.75345 0.76224 0.77131 0.81760 0.84077 0.84165 0.86892 0.87539 0.89334 0.92921 0.93913 0.97719 0.98843 0.99056 1.00177 1.01287 1.04592 1.05286 1.06402 1.07544 1.10162 1.10746 1.12193 1.16208 1.20754 1.24741 1.27977 1.31792 1.38246 1.41769 1.64408 1.69181 1.73382 22.25345 22.43381 22.49571 22.52072 22.55606 22.56048 22.60200 22.61832 22.64332 22.68978 22.72683 22.76442 41.50874 41.53687 41.55024 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 O O O C C C C C C C C C C C C H H H H H H H H H H -0.260203 -0.132508 -0.172698 0.366066 0.191752 0.469882 -0.342989 -0.537853 0.130985 -0.391077 -0.371269 0.063530 -0.801151 0.114889 -0.797746 0.261610 0.274054 0.239475 0.239756 0.237500 0.235710 0.238747 0.235983 0.270133 0.237422 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 O O O C C C C C C C C C C C C -0.260203 -0.132508 -0.172698 0.366066 0.191752 0.469882 -0.081379 -0.263799 0.130985 -0.151602 -0.131513 0.063530 -0.089194 0.114889 -0.054208 0.00000 -2.50855417e+00 2.51674586e+00 7.81364551e-02 2.58181591e+02 -1.46345559e+01 1.41583335e+02 -2.37543531e-01 2.24611328e-01 6.38123183e+01 -0.0009 0.0001 0.0003 6.5614 11.0934 14.0027 16.0331 29.9564 52.1812 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 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 15.7917 29.8528 52.0813 84.0717 152.0255 168.7309 176.6984 240.7672 247.4065 294.4442 299.9808 362.4756 376.3309 412.5630 429.2973 453.9065 498.8448 527.1267 565.5108 592.7353 595.4799 621.6234 706.0991 731.0527 751.9722 752.9003 815.9490 819.7325 825.5391 890.0998 934.1068 937.2280 949.4390 968.9618 1010.2189 1023.8980 1045.9223 1061.3873 1134.0052 1162.3176 1212.6489 1249.0417 1274.2192 1286.9898 1353.8292 1372.4884 1394.1739 1401.3475 1418.9690 1452.3440 1466.6661 1468.6157 1472.3154 1495.3867 1544.7746 1587.4346 1601.1746 1626.1941 1716.3216 2981.5070 2984.7272 3058.8176 3072.0212 3097.5702 3125.2816 3127.2254 3143.5739 3151.3780 3164.1168 7.3315 1.0410 3.7673 6.7351 4.5727 1.7584 1.5368 5.4557 4.2122 7.7669 5.1911 4.5807 3.7081 3.5473 8.7452 2.8928 4.8639 5.6407 3.3743 5.0649 3.6644 6.4568 7.2195 5.3752 4.4697 6.0835 1.3009 6.6836 4.6967 1.4085 1.4384 2.4601 2.9571 1.3864 1.5646 1.7992 1.5779 2.4553 1.9098 1.6689 1.8095 3.3566 2.1424 2.1764 2.0526 1.3988 2.1653 1.6197 5.5612 1.0923 1.0455 1.0501 1.1783 3.1190 6.6463 8.4202 6.1818 6.9305 12.6670 1.0380 1.0377 1.0970 1.0975 1.0988 1.0987 1.0875 1.0909 1.0972 1.0931 0.0011 0.0005 0.0060 0.0280 0.0623 0.0295 0.0283 0.1863 0.1519 0.3967 0.2752 0.3546 0.3094 0.3557 0.9496 0.3512 0.7131 0.9234 0.6358 1.0484 0.7656 1.4700 2.1208 1.6926 1.4891 2.0318 0.5103 2.6461 1.8859 0.6575 0.7395 1.2732 1.5705 0.7669 0.9407 1.1113 1.0170 1.6297 1.4470 1.3284 1.5677 3.0853 2.0495 2.1240 2.2166 1.5525 2.4797 1.8740 6.5973 1.3574 1.3251 1.3345 1.5049 4.1094 9.3446 12.5016 9.3377 10.7984 21.9848 5.4363 5.4466 6.0475 6.1025 6.2119 6.3229 6.2662 6.3518 6.4199 6.4478 1.8888 0.4181 0.9070 0.0585 1.4746 2.7886 0.3710 0.0211 0.7891 1.3712 0.8138 1.0732 6.2168 2.1240 0.2411 7.2118 21.2889 1.6105 0.0808 13.0814 10.4445 16.4241 2.1213 5.9319 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