Gaussian 09 GINC-KIMIK2080 CBGUSER 000107704 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:17,14,15,10,11,9,12,6,5,7,13,8,16,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:27OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s3s6;s3s5;s5;s6;s7;s4s8;s4s9;s10;s11s14;s1s2s13;s1;s3;s9;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26015.inp" -scrdir="/scratch/" chk=000107704.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107704 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 16 16 14 14 12 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 17 17 17 16 17 16 7 8 18 12 13 6 8 9 7 10 11 12 13 19 14 20 15 21 22 16 15 23 24 25 26 27 1.3684 1.4316 1.2386 1.3754 1.3736 1.0107 1.353 1.3521 1.4309 1.3944 1.4037 1.3955 1.4106 1.3996 1.3889 1.3884 1.0844 1.3994 1.0864 1.3975 1.0849 1.082 1.4537 1.3928 1.0867 1.087 1.094 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 8 12 6 6 8 5 5 7 3 3 6 3 3 5 5 5 13 6 6 14 7 7 15 4 4 8 4 4 9 10 10 15 11 11 14 1 1 2 1 1 1 25 25 26 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 18 18 13 8 9 9 7 10 10 6 11 11 5 12 12 13 19 19 14 20 20 15 21 21 8 22 22 9 16 16 15 23 23 14 24 24 2 13 13 25 26 27 26 27 27 116.8939 110.7279 124.5981 124.674 118.7878 107.2903 134.2888 118.421 107.3648 134.0752 118.5599 107.2335 130.0267 122.7398 107.3834 130.4728 122.1437 116.3166 121.1158 122.5676 119.3554 120.7785 119.8662 117.622 121.4363 120.9417 119.2486 117.2618 123.4895 125.0822 115.2696 119.6482 120.7382 119.5407 119.7211 120.9847 119.4278 119.5875 123.934 111.6031 124.4628 110.1506 110.147 108.1566 110.6883 108.8217 108.816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 8 8 18 18 7 7 18 18 13 13 12 12 8 8 9 9 6 6 9 9 6 6 8 8 5 5 10 10 5 5 7 7 3 3 6 6 3 3 5 5 5 5 19 19 6 6 20 20 7 7 21 21 4 4 9 9 10 10 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 17 17 17 7 7 7 7 8 8 8 8 12 12 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 2 13 25 26 27 6 11 6 11 5 12 5 12 8 22 9 16 7 10 7 10 3 12 3 12 13 19 13 19 3 11 3 11 14 20 14 20 15 21 15 21 4 22 4 22 4 16 4 16 15 23 15 23 14 24 14 24 1 2 1 2 11 24 11 24 -0.0019 -179.9408 61.1888 -61.1871 -179.9946 0.0 179.9942 -179.9996 -0.0053 0.0168 -179.9862 -179.9836 0.0133 0.0106 -179.9938 -0.0234 -179.9365 0.0265 -179.9582 -179.9911 0.0242 -0.0263 179.9764 179.988 -0.0093 -179.9829 -0.0023 -0.002 179.9786 -0.0164 179.9889 179.9711 -0.0236 179.9968 0.0044 0.0134 -179.979 -179.9837 0.0163 0.0098 -179.9902 -179.9915 0.0132 0.0051 -179.9902 0.0188 179.9283 -179.9615 -0.052 0.0099 179.9981 -179.9976 -0.0094 0.0144 180.0 -179.9856 0.0 -0.1375 179.924 179.9444 0.0059 -0.0243 179.9901 179.9875 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6616 LenP2D= 22345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.99D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01274 0.01378 0.01884 0.01949 0.01964 0.01994 0.02019 0.02029 0.02044 0.02091 0.02096 0.02108 0.02110 0.02122 0.02134 0.02141 0.02144 0.02158 0.02212 0.02258 0.02292 0.05842 0.09375 0.10578 0.10756 0.15360 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16058 0.16331 0.21984 0.22224 0.22543 0.22898 0.23726 0.24120 0.24576 0.24866 0.25000 0.25061 0.25694 0.28207 0.31225 0.34355 0.34467 0.34669 0.35174 0.35237 0.35251 0.35430 0.35519 0.35682 0.38326 0.38449 0.39880 0.41224 0.42427 0.42898 0.44568 0.45478 0.45825 0.45882 0.46067 0.46720 0.47672 0.48695 0.50422 0.51309 0.53844 0.54489 0.86892 RFO step: Lambda=-4.76507483D-07. 1 2 0.00071455 0.00000059 0.00000064 0.00000058 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 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 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 2.62250 2.80038 2.38220 2.66250 2.64090 1.92317 2.56119 2.60254 2.75499 2.72201 2.66069 2.71777 2.67307 2.66488 2.67299 2.68007 2.06666 2.66446 2.06971 2.66730 2.06950 2.07185 2.83028 2.69135 2.06902 2.07031 2.08507 2.08507 2.07602 2.00588 1.90925 2.18575 2.18819 2.06984 1.86546 2.35892 2.05880 1.86289 2.33447 2.08582 1.89246 2.26080 2.12992 1.89472 2.28690 2.10156 2.05819 2.15148 2.07352 2.07376 2.10566 2.10377 2.04836 2.12515 2.10967 2.11569 2.03504 2.13245 2.16229 2.07710 2.04380 2.10910 2.09184 2.08225 2.11941 2.08165 2.08212 2.14452 1.98128 2.15737 1.92699 1.92702 1.82362 1.90113 1.94226 1.94225 0.00127 3.14029 1.05171 -1.05160 -3.14154 0.00000 -3.14158 3.14155 -0.00004 -0.00003 -3.14159 -3.14157 0.00005 0.00004 3.14159 -0.00009 3.14150 -0.00004 3.14156 3.14157 -0.00001 0.00005 -3.14158 -3.14156 0.00000 3.14153 0.00001 -0.00005 -3.14156 0.00003 -3.14158 -3.14158 0.00001 3.14157 -0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14156 0.00001 0.00000 -3.14154 0.00009 -3.14149 -3.14157 0.00003 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00091 3.13990 -3.14069 -0.00170 0.00000 -3.14159 3.14159 0.00000 -0.00006 -0.00007 0.00001 0.00000 0.00016 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00011 0.00006 0.00004 0.00010 0.00006 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00009 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00013 0.00014 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00005 -0.00008 0.00008 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00008 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00089 -0.00003 -0.00001 0.00013 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00013 0.00010 0.00011 0.00011 0.00009 -0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00004 0.00007 0.00009 0.00002 0.00002 0.00007 0.00007 0.00009 0.00032 -0.00001 0.00006 -0.00005 0.00005 0.00011 -0.00012 0.00001 -0.00009 0.00005 0.00003 0.00004 -0.00001 -0.00003 -0.00005 0.00000 0.00005 -0.00006 -0.00050 0.00057 -0.00004 0.00008 -0.00004 0.00001 -0.00005 0.00004 -0.00009 -0.00019 0.00028 0.00003 0.00006 -0.00009 0.00004 -0.00015 0.00011 0.00000 -0.00007 0.00007 0.00025 0.00003 -0.00028 0.00033 0.00031 0.00009 0.00005 -0.00040 -0.00039 -0.00124 0.00122 0.00024 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00009 0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00007 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 0.00131 -0.00118 0.00131 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00039 0.00000 -0.00003 0.00022 0.00000 0.00007 -0.00004 0.00003 -0.00007 0.00018 0.00002 -0.00001 0.00013 0.00003 0.00001 -0.00005 0.00001 -0.00002 -0.00008 0.00003 -0.00002 0.00020 0.00001 0.00005 0.00003 -0.00008 -0.00008 0.00020 -0.00015 0.00000 -0.00002 0.00002 0.00013 -0.00004 -0.00003 0.00006 0.00009 -0.00003 -0.00006 -0.00006 0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00002 -0.00048 0.00050 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00018 0.00023 -0.00009 -0.00009 0.00018 0.00008 -0.00014 0.00006 -0.00005 -0.00004 0.00010 -0.00010 -0.00011 0.00021 -0.00019 -0.00019 0.00036 0.00036 -0.00018 -0.00018 -0.00004 0.00006 0.00010 -0.00010 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00001 0.00003 -0.00002 0.00001 0.00007 -0.00001 0.00003 0.00008 0.00004 0.00003 0.00000 -0.00008 -0.00004 -0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00005 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00012 0.00006 0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 -0.00050 -0.00002 -0.00004 0.00035 0.00001 0.00006 0.00000 0.00004 -0.00013 0.00031 0.00012 0.00009 0.00024 0.00012 -0.00003 -0.00003 0.00005 -0.00001 -0.00005 0.00004 -0.00006 0.00027 0.00009 0.00006 0.00005 -0.00001 -0.00001 0.00029 0.00017 -0.00001 0.00004 -0.00003 0.00018 0.00007 -0.00015 0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00008 -0.00098 0.00106 -0.00004 0.00007 -0.00004 0.00001 -0.00006 0.00005 -0.00013 -0.00037 0.00050 -0.00006 -0.00003 0.00009 0.00011 -0.00028 0.00017 -0.00005 -0.00012 0.00017 0.00015 -0.00008 -0.00006 0.00015 0.00012 0.00045 0.00042 -0.00058 -0.00057 -0.00129 0.00128 0.00034 -0.00035 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00008 0.00012 0.00007 0.00005 0.00003 0.00001 -0.00008 -0.00004 -0.00004 -0.00001 0.00008 -0.00002 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00005 -0.00007 -0.00011 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00115 0.00144 -0.00112 0.00147 0.00000 0.00000 0.00001 0.00000 2.62233 2.79989 2.38218 2.66246 2.64126 1.92318 2.56124 2.60254 2.75503 2.72188 2.66100 2.71789 2.67316 2.66512 2.67311 2.68004 2.06663 2.66452 2.06971 2.66726 2.06955 2.07179 2.83055 2.69144 2.06908 2.07036 2.08506 2.08506 2.07631 2.00605 1.90923 2.18580 2.18815 2.07002 1.86553 2.35877 2.05888 1.86289 2.33450 2.08579 1.89245 2.26081 2.12992 1.89467 2.28695 2.10157 2.05811 2.15049 2.07458 2.07372 2.10573 2.10374 2.04837 2.12510 2.10972 2.11556 2.03467 2.13295 2.16223 2.07707 2.04388 2.10921 2.09156 2.08242 2.11935 2.08154 2.08229 2.14467 1.98120 2.15731 1.92714 1.92714 1.82407 1.90154 1.94168 1.94169 -0.00002 3.14157 1.05206 -1.05196 -3.14154 0.00000 3.14158 3.14157 -0.00003 0.00002 -3.14158 -3.14155 0.00003 -0.00001 -3.14158 -0.00001 -3.14157 0.00003 -3.14157 -3.14159 -0.00001 -0.00003 3.14157 3.14158 0.00000 -3.14158 -0.00001 -0.00001 3.14156 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14157 0.00000 0.00002 3.14159 0.00002 3.14158 -3.14155 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00024 3.14134 3.14138 -0.00023 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000037 0.003211 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.630117e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 17 17 17 16 17 16 7 8 18 12 13 6 8 9 7 10 11 12 13 19 14 20 15 21 22 16 15 23 24 25 26 27 1.3878 1.4819 1.2606 1.4089 1.3975 1.0177 1.3553 1.3772 1.4579 1.4404 1.408 1.4382 1.4145 1.4102 1.4145 1.4182 1.0936 1.41 1.0952 1.4115 1.0951 1.0964 1.4977 1.4242 1.0949 1.0956 1.1034 1.1034 1.0986 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 16 7 7 8 12 6 6 8 5 5 7 3 3 6 3 3 5 5 5 13 6 6 14 7 7 15 4 4 8 4 4 9 10 10 15 11 11 14 1 1 2 1 1 1 25 25 26 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 18 18 13 8 9 9 7 10 10 6 11 11 5 12 12 13 19 19 14 20 20 15 21 21 8 22 22 9 16 16 15 23 23 14 24 24 2 13 13 25 26 27 26 27 27 114.9283 109.3917 125.2345 125.3739 118.5929 106.8829 135.1564 117.9606 106.7356 133.7554 119.5089 108.4302 129.5344 122.0354 108.5595 131.03 120.4105 117.9255 123.2705 118.8039 118.8175 120.6453 120.5372 117.3623 121.7624 120.8753 121.2202 116.5994 122.1804 123.8902 119.0088 117.101 120.8426 119.8535 119.3039 121.4332 119.27 119.2968 122.8722 113.5193 123.6084 110.4086 110.4102 104.4857 108.9265 111.2833 111.2828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 17 16 16 16 8 8 18 18 7 7 18 18 13 13 12 12 8 8 9 9 6 6 9 9 6 6 8 8 5 5 10 10 5 5 7 7 3 3 6 6 3 3 5 5 5 5 19 19 6 6 20 20 7 7 21 21 4 4 9 9 10 10 23 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 16 16 17 17 17 7 7 7 7 8 8 8 8 12 12 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 2 13 25 26 27 6 11 6 11 5 12 5 12 8 22 9 16 7 10 7 10 3 12 3 12 13 19 13 19 3 11 3 11 14 20 14 20 15 21 15 21 4 22 4 22 4 16 4 16 15 23 15 23 14 24 14 24 1 2 1 2 11 24 11 0.0729 179.9251 60.2588 -60.2524 -179.997 0.0002 180.0007 179.9974 -0.0021 -0.0017 -179.9997 -179.999 0.0031 0.0021 -180.0004 -0.005 -180.0053 -0.0025 -180.0017 -180.0015 -0.0008 0.0026 180.0009 180.0018 0.0001 -180.0037 0.0005 -0.0026 180.0016 0.0015 180.001 180.0009 0.0004 -180.0011 -0.0004 -0.0002 180.0004 -180.0009 -0.0006 -0.0003 180.0 -180.0019 0.0006 0.0003 180.0028 0.0053 180.0056 -179.9988 0.0016 0.0001 180.0002 -180.0006 -0.0005 0.0002 -180.0001 -180.0001 -0.0004 0.052 179.9029 180.0517 -0.0974 0.0 -179.9997 -180.0001 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 0 216.15129999999988 AuxInfo=1/0/N:17,14,15,10,11,9,12,6,5,7,13,8,16,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:27OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s3s6;s3s5;s5;s6;s7;s4s8;s4s9;s10;s11s14;s1s2s13;s1;s3;s9;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301920 0.000000 6.141379 6.271397 0.000000 2.535187 3.535151 3.688617 0.000000 4.702581 4.243931 2.230656 2.791894 0.000000 6.110541 5.406281 2.230785 4.191063 1.430913 0.000000 6.845443 6.515330 1.375387 4.587529 2.277472 1.395503 0.000000 4.773663 4.970933 1.373645 2.365622 1.394416 2.275513 2.261846 0.000000 3.624574 2.847426 3.548814 2.431768 1.403651 2.612034 3.668113 2.403695 0.000000 7.016771 5.888379 3.557150 5.395355 2.616402 1.410638 2.412379 3.672592 3.392302 0.000000 8.241996 7.816413 2.515287 5.977558 3.622215 2.453351 1.399600 3.630423 4.977925 2.827511 0.000000 3.885331 4.698827 2.508527 1.353036 2.436042 3.606917 3.621836 1.388907 2.802050 4.967506 4.953878 0.000000 2.334670 2.384330 4.040862 1.352053 2.371879 3.775944 4.566072 2.682897 1.388391 4.733159 5.951488 2.328238 0.000000 8.375296 7.286438 4.120882 6.608524 3.822642 2.425611 2.763815 4.629253 4.758404 1.399379 2.428380 5.999915 6.066936 0.000000 8.906047 8.128936 3.721256 6.848604 4.205434 2.802990 2.392808 4.610512 5.399924 2.427063 1.397488 5.992034 6.572110 1.392823 0.000000 1.368416 1.238552 5.494511 2.370530 3.716191 5.051257 5.967507 4.135372 2.457185 5.812194 7.335388 3.624709 1.453720 7.196538 7.850102 0.000000 1.431600 2.718833 7.564051 3.964365 6.027498 7.404279 8.221663 6.193275 4.835338 8.198230 9.611927 5.311604 3.662924 9.582624 10.207261 2.386280 0.000000 6.703822 7.088584 1.010661 4.177468 3.204382 3.204470 2.119366 2.118478 4.462881 4.471468 2.859475 2.859036 4.773456 4.858357 4.214698 6.215111 8.135394 0.000000 4.049260 2.601352 4.403034 3.411706 2.172392 2.964752 4.241444 3.398181 1.084389 3.288082 5.418101 3.886171 2.173567 4.685378 5.573978 2.713830 5.044960 5.369460 0.000000 6.822931 5.380849 4.407616 5.569156 2.963427 2.176831 3.405603 4.240443 3.283333 1.086397 3.913796 5.399455 4.671626 2.157000 3.407490 5.526133 7.878406 5.374706 2.835184 0.000000 8.907016 8.687322 2.852853 6.519633 4.446062 3.436126 2.172498 4.159288 5.840393 3.912406 1.084896 5.359490 6.682082 3.413978 2.165422 8.107138 10.309183 2.807378 6.380465 4.998686 0.000000 4.440491 5.604981 2.881084 2.083894 3.432223 4.454796 4.184490 2.181337 3.883283 5.853898 5.394947 1.082001 3.295058 6.767408 6.574491 4.454423 5.815143 2.847742 4.967043 6.379666 5.599863 0.000000 9.141050 7.844580 5.206003 7.536392 4.746531 3.410281 3.850519 5.661096 5.521064 2.153783 3.408139 7.014814 6.878774 1.086716 2.149821 7.899600 10.277565 5.941176 5.267311 2.476178 4.305939 7.818363 0.000000 9.991752 9.196169 4.643019 7.908250 5.290069 3.889975 3.382473 5.634956 6.483996 3.407199 2.151118 7.003993 7.658206 2.148639 1.087013 8.935817 11.294219 4.995802 6.626465 4.296992 2.489436 7.522176 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2.654078 4.980611 5.479412 0.000000 6.900701 5.338075 4.495947 5.645901 2.983093 2.186279 3.464383 4.300000 3.321688 1.095245 3.978389 5.460599 4.739422 2.181023 3.458885 5.557984 7.900410 5.471232 2.920548 0.000000 9.137467 8.765133 2.887707 6.616816 4.515270 3.490529 2.194051 4.208174 5.916291 3.978278 1.095135 5.446414 6.791855 3.467323 2.185878 8.242510 10.552253 2.852729 6.506341 5.073484 0.000000 4.660187 5.711653 2.918534 2.090358 3.485569 4.530633 4.243708 2.203337 3.912442 5.932151 5.468409 1.096375 3.327301 6.849679 6.652381 4.567942 6.115248 2.899698 5.002195 6.453317 5.687036 0.000000 9.270916 7.839650 5.287049 7.635904 4.789923 3.426990 3.897253 5.726962 5.585685 2.173405 3.454144 7.097931 6.976240 1.094878 2.180254 7.972079 10.355072 6.031107 5.385595 2.511485 4.357688 7.910644 0.000000 10.173754 9.228445 4.696478 8.005198 5.342422 3.917398 3.407514 5.687864 6.552226 3.448325 2.169013 7.087248 7.761296 2.180736 1.095558 9.038824 11.454318 5.059061 6.751267 4.352306 2.509164 7.610507 2.496175 0.000000 2.133964 2.694537 8.174547 4.702303 6.401999 7.724138 8.684018 6.788924 5.102077 8.357986 10.052910 6.033814 4.111572 9.759943 10.516990 2.715178 1.103370 8.834104 5.036004 7.904385 10.834727 6.655750 10.378379 11.602953 0.000000 2.133983 2.693571 8.173112 4.701515 6.400691 7.722694 8.682495 6.787634 5.100981 8.356541 10.051298 6.032754 4.110784 9.758401 10.515366 2.715155 1.103370 8.832678 5.035003 7.903050 10.833086 6.654744 10.376856 11.601282 1.795719 0.000000 2.053619 3.777946 8.335942 4.601825 6.889209 8.313480 9.076674 6.955966 5.732761 9.152585 10.483970 5.924291 4.467626 10.539182 11.131789 3.297802 1.098582 8.845796 5.935292 8.850837 11.150936 6.306111 11.268455 12.227080 1.817766 1.817761 0.000000 1.3982141 0.2295108 0.1973999 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6590 LenP2D= 22154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -760.122579147723 -760.093779688373 0.028799459349 -760.264804620014 -0.171024931641 -760.243370828284 0.021433791730 -760.355215007498 -0.111844179215 -760.365723249394 -0.010508241896 -760.366760687085 -0.001037437691 -760.367119433624 -0.000358746538 -760.367127530530 -0.000008096906 -760.367144667785 -0.000017137254 -760.367143798530 0.000000869254 -760.367145167654 -0.000001369124 -760.367145160316 0.000000007338 -760.367145217228 -0.000000056912 -760.367145223266 -0.000000006038 -760.367145223469 -0.000000000203 -760.367145223495 -0.000000000026 -760.367145223504 -0.000000000008 -760.367145224 18 7.579585466261e+02 -3.963587749021e+03 1.350291387512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50130717e+00 -9.52062556e-01 5.25744926e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002611517 -0.018868321 -0.000006436 0.006359956 0.031487221 -0.000059145 -0.007650520 -0.035912241 -0.000017826 -0.005951372 -0.028771537 0.000013536 0.014884526 0.033409024 -0.000006816 -0.004475801 0.036189574 0.000015352 -0.017974653 -0.009463717 -0.000007456 -0.006266231 -0.020899678 0.000032092 -0.019664474 0.006567082 0.000000257 0.006487951 0.003885249 0.000003076 -0.003057747 -0.006904748 0.000006775 0.017039947 0.003070892 0.000017017 0.004192450 -0.002129965 -0.000137874 0.008080867 0.018616980 0.000019450 -0.013388921 -0.013198729 -0.000017247 0.007582993 -0.004981476 0.000166321 0.016899287 0.006389743 -0.000002770 -0.001487501 -0.006553651 -0.000004294 0.004977109 0.005590890 0.000008538 0.003676621 0.005210242 0.000004850 -0.003859474 -0.005988241 -0.000000677 0.000489311 -0.009154168 -0.000007652 -0.002538889 0.005011431 -0.000003750 -0.005837315 -0.000325425 0.000000962 0.002529000 0.007363148 0.003353423 0.002543067 0.007381018 -0.003379306 -0.000978670 -0.007020600 0.000009601 0.036189574 0.010965295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.382695824099 -760.382723817352 -0.000027993252 -760.382723222618 0.000000594733 -760.382724015375 -0.000000792757 -760.382724037929 -0.000000022554 -760.382724057952 -0.000000020023 -760.382724058198 -0.000000000246 -760.382724058284 -0.000000000085 -760.382724058290 -0.000000000006 -760.382724058 9 7.567868981176e+02 -3.924898612785e+03 1.331684313610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797094 -18.748882 -14.063943 -14.004697 -10.019538 -9.965703 -9.964030 -9.948597 -9.946428 -9.941227 -9.933792 -9.927160 -9.924162 -9.924126 -9.921837 -9.921182 -9.914856 -0.999431 -0.922382 -0.918527 -0.867924 -0.784880 -0.750243 -0.713957 -0.689874 -0.684846 -0.653930 -0.613360 -0.589399 -0.567212 -0.547409 -0.516384 -0.508270 -0.477390 -0.470801 -0.448494 -0.431027 -0.416630 -0.413926 -0.405488 -0.404258 -0.403289 -0.392126 -0.384473 -0.365242 -0.362259 -0.348148 -0.332713 -0.326850 -0.317776 -0.309620 -0.292351 -0.281257 -0.247527 -0.244844 -0.226960 -0.221428 -0.203417 -0.202271 -0.083171 -0.079020 -0.039140 -0.019053 0.016579 0.039699 0.052464 0.083509 0.088520 0.101063 0.102360 0.113438 0.119205 0.121257 0.129860 0.134201 0.149709 0.166190 0.173388 0.181510 0.187756 0.188310 0.201847 0.212158 0.212814 0.227261 0.232656 0.234812 0.250038 0.250127 0.258202 0.267338 0.275088 0.279191 0.284699 0.294766 0.298900 0.313961 0.316870 0.324742 0.332307 0.334053 0.343267 0.343809 0.352733 0.364994 0.370705 0.370912 0.374597 0.379605 0.392648 0.400210 0.407755 0.415632 0.420064 0.422801 0.445959 0.448989 0.455994 0.473547 0.482273 0.484073 0.529156 0.534039 0.561882 0.564952 0.575879 0.576278 0.589656 0.606319 0.618552 0.630559 0.642979 0.650060 0.660406 0.682278 0.716229 0.719991 0.722775 0.774603 0.786736 0.803657 0.823039 0.836499 0.845611 0.862043 0.875133 0.894572 0.901204 0.933468 0.961228 0.963889 0.987811 1.023139 1.029161 1.037248 1.051183 1.080504 1.088667 1.104692 1.118175 1.136035 1.163893 1.183810 1.203597 1.226556 1.272102 1.358520 1.378839 1.444366 1.459013 1.479566 1.664795 1.756061 22.262784 22.440360 22.478048 22.517132 22.541229 22.561777 22.580637 22.623247 22.650384 22.672835 22.698564 22.750773 22.798197 31.497366 31.533560 41.521461 41.561504 29.115675 29.117283 22.045028 22.046067 15.956002 15.953050 15.954052 15.954226 15.954556 15.958374 15.951975 15.952171 15.954864 15.953228 15.956521 15.954910 15.956107 2.481147 1.803877 2.810608 1.872459 1.565641 1.697509 1.724143 1.710696 1.673286 1.680299 1.520928 1.697576 1.623570 1.514917 1.726360 1.364876 1.616765 1.591721 1.516513 1.436785 1.253255 1.363200 1.098979 1.462728 1.282471 1.785097 1.851703 1.445271 1.181833 1.544230 1.271620 1.521138 1.448393 1.318894 2.237836 1.206330 1.895237 1.660918 2.268468 1.316818 1.493376 2.121884 1.697649 1.738508 1.584940 1.595922 2.045367 1.365546 2.028816 1.262514 1.936285 1.201849 1.169610 1.302914 1.918783 1.201711 1.206839 1.725703 1.552436 1.673058 1.501730 1.123942 1.744816 1.369876 1.503362 1.542065 2.084641 1.268447 1.889824 1.173488 1.254761 1.344256 1.606413 1.391992 1.290722 1.877133 1.510748 1.345787 2.081477 1.771494 1.317438 1.354385 1.850409 2.085702 2.234832 2.034995 1.832702 1.414118 1.524711 1.472566 2.116173 1.962336 2.125364 2.044667 1.465497 1.555128 2.652266 2.422580 2.162919 2.184773 1.490139 2.215862 2.637108 1.516467 2.247644 1.621987 2.399936 2.806994 1.985655 2.053088 2.562253 2.647339 2.848861 2.477458 2.289037 2.071924 2.103541 2.788630 2.824404 2.686353 2.658993 2.486925 2.442776 2.881672 2.510757 2.735983 2.682563 2.643841 2.839753 2.639625 2.923123 2.841536 2.928392 2.863693 2.781386 2.803361 2.790608 2.698204 2.505992 2.779418 2.789609 2.717015 2.845869 2.658721 2.734551 2.639257 2.825520 3.018004 2.812247 3.136830 2.954588 3.065952 3.793290 3.902713 5.073640 5.406079 57.410155 57.410398 57.411383 57.391001 57.409268 57.405926 57.403062 57.397295 57.396509 57.400580 57.394376 57.387461 57.384511 80.071661 80.068500 105.848782 105.840627 7.567868981176D+02 PT1294.300S Tue Aug 1 05:35:51 2017 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.215925 -0.249041 -0.450396 0.063926 0.253087 0.173067 0.225925 0.229017 -0.416709 -0.398126 -0.377776 -0.512943 -0.051246 -0.257101 -0.208132 0.191340 -0.519235 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0.96695 0.73904 0.02317 0.21233 0.21314 1.17438 0.81403 0.75131 0.56069 0.92646 0.93235 0.75399 0.10136 0.13741 0.23436 1.17432 0.81415 0.74483 0.54136 0.90487 0.93513 0.79566 0.06853 0.13244 0.25659 1.17432 0.81416 0.75693 0.50733 0.86909 0.95297 0.79248 0.20542 0.18862 0.23056 1.17433 0.81397 0.76004 0.42274 0.90871 0.86218 0.81983 0.05405 -0.00602 0.24088 1.17440 0.81416 0.75228 0.53083 0.91087 0.92867 0.76910 0.01165 0.10765 0.25344 1.17443 0.81415 0.75680 0.53423 0.94067 0.90502 0.75010 0.12866 -0.04203 0.24403 1.17461 0.81383 0.80158 0.25547 0.86687 0.84924 0.73345 0.06586 0.07260 0.17427 1.17437 0.81431 0.75176 0.67223 0.72290 0.93026 0.97675 0.09238 0.16789 0.20287 0.49074 0.19515 0.50751 0.21051 0.51458 0.24059 0.51432 0.24734 0.51580 0.23321 0.51523 0.25506 0.51532 0.25609 0.50984 0.25076 0.50983 0.25075 0.51328 0.25120 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.236562 -0.262604 -0.480063 0.045870 0.257957 0.175106 0.238725 0.225158 -0.397098 -0.386329 -0.367874 -0.491868 -0.050711 -0.253036 -0.206064 0.192222 -0.505723 0.314106 0.281986 0.244827 0.238336 0.250989 0.229706 0.228590 0.239404 0.239426 0.235524 0.00000 -1.52388851e+00 -7.99178750e-01 -5.64589047e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8733 -2.0313 -0.0014 4.3737 -79.4363 -89.1369 -101.7092 5.5004 -0.0012 0.0076 10.6578 0.9572 -11.6151 5.5004 -0.0012 0.0076 30.2390 -32.2974 -0.0679 -63.4488 4.2274 -0.0756 14.9048 2.1338 -0.0330 0.0027 -4532.9884 -891.6765 -112.6017 63.3071 -0.3564 -19.4233 0.0143 -0.3497 -0.0247 -1127.4562 -1025.5577 -204.0338 0.0689 -0.1162 14.8273 0 -760.3827241 6.983E-9 7.494E-5 7.9238476,0.7116793,-8.6355269,4.0893801,-0.0009128,0.0056546 C01 [X(C13H10N2O2)] -1.5238885 -0.7991787 -0.0005646 @ -0.000008392 0.000054035 0.000086648 -0.000027194 0.000012471 0.000122037 -0.000162965 -0.000036625 0.000002785 0.000006558 0.000004946 0.000024265 -0.000099977 -0.000080110 -0.000002286 0.000029129 0.000040922 -0.000004507 0.000063006 -0.000051824 0.000002648 0.000126558 0.000130374 -0.000004055 0.000268202 0.000067560 0.000014054 0.000020203 0.000058475 -0.000001143 -0.000109034 0.000041640 0.000000612 -0.000041610 -0.000079694 -0.000012248 -0.000090102 -0.000091528 0.000080276 -0.000001392 -0.000022220 0.000000324 -0.000008005 -0.000023114 -0.000000773 0.000175809 0.000008246 -0.000310026 -0.000197413 0.000080454 0.000004308 -0.000000520 -0.000003003 -0.000000713 -0.000129581 0.000007119 -0.000002413 -0.000001546 0.000005176 0.000000107 -0.000005978 -0.000012352 0.000000048 0.000057529 0.000013077 -0.000000245 0.000017549 0.000039601 0.000000070 -0.000021091 -0.000011596 0.000000156 0.000025640 -0.000054812 0.000022346 0.000016906 -0.000054635 -0.000024792 0.000097712 -0.000042586 0.000002518 216.15129999999988 AuxInfo=1/0/N:17,14,15,10,11,9,12,6,5,7,13,8,16,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:27OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s3s6;s3s5;s5;s6;s7;s4s8;s4s9;s10;s11s14;s1s2s13;s1;s3;s9;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000107704 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,14,15,10,11,9,12,6,5,7,13,8,16,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:27OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s3s6;s3s5;s5;s6;s7;s4s8;s4s9;s10;s11s14;s1s2s13;s1;s3;s9;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26502.inp" -scrdir="/scratch/" chk=000107704-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 000107704 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 16 16 14 14 12 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000310 0.000075 0.003264 0.001072 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.704667e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.0447114938 190 448 190 59 59 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 27 27 27 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 0 216.15129999999988 AuxInfo=1/0/N:17,14,15,10,11,9,12,6,5,7,13,8,16,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:27OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s3s6;s3s5;s5;s6;s7;s4s8;s4s9;s10;s11s14;s1s2s13;s1;s3;s9;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326822 0.000000 6.363730 6.366457 0.000000 2.720241 3.644272 3.755810 0.000000 4.835700 4.255784 2.304185 2.847338 0.000000 6.261301 5.420451 2.309695 4.271342 1.457877 0.000000 7.038489 6.571082 1.408935 4.662553 2.324064 1.438180 0.000000 4.970133 5.049088 1.397505 2.413511 1.440423 2.328080 2.290334 0.000000 3.701797 2.849519 3.616064 2.467039 1.407978 2.649268 3.722396 2.441109 0.000000 7.134032 5.872971 3.640235 5.477157 2.641714 1.414526 2.464410 3.729369 3.434563 0.000000 8.442769 7.871345 2.550138 6.063414 3.675267 2.491710 1.410196 3.669357 5.041555 2.883167 0.000000 4.075420 4.778555 2.559119 1.355323 2.477557 3.673324 3.680579 1.414487 2.816677 5.034714 5.025957 0.000000 2.414114 2.433601 4.131561 1.377206 2.421592 3.853562 4.653202 2.747599 1.418230 4.810018 6.048613 2.349510 0.000000 8.509462 7.280852 4.192960 6.695220 3.855076 2.431385 2.802600 4.682842 4.808423 1.409973 2.473318 6.072537 6.151938 0.000000 9.078555 8.156573 3.770028 6.936536 4.248731 2.822015 2.410521 4.655092 5.459864 2.464831 1.411477 6.064955 6.666486 1.424201 0.000000 1.387768 1.260608 5.626960 2.477989 3.776200 5.128083 6.075974 4.245294 2.487945 5.868742 7.449528 3.718012 1.497722 7.265167 7.945443 0.000000 1.481899 2.711608 7.816608 4.202139 6.158755 7.539543 8.420748 6.419623 4.906814 8.276374 9.813560 5.557302 3.767647 9.677728 10.359980 2.419817 0.000000 6.951059 7.201985 1.017698 4.250716 3.286055 3.290461 2.162238 2.153004 4.536878 4.563521 2.905049 2.924841 4.870189 4.941546 4.273661 6.363147 8.427455 0.000000 4.022856 2.493361 4.509475 3.431815 2.206327 3.043744 4.344129 3.461438 1.093630 3.379853 5.534707 3.907512 2.168410 4.788437 5.690518 2.654078 4.980611 5.479412 0.000000 6.900701 5.338075 4.495946 5.645901 2.983093 2.186279 3.464383 4.300000 3.321688 1.095244 3.978389 5.460599 4.739421 2.181023 3.458884 5.557984 7.900410 5.471231 2.920548 0.000000 9.137468 8.765133 2.887708 6.616816 4.515270 3.490529 2.194052 4.208175 5.916291 3.978279 1.095134 5.446414 6.791855 3.467323 2.185877 8.242511 10.552253 2.852730 6.506341 5.073483 0.000000 4.660187 5.711653 2.918533 2.090357 3.485568 4.530633 4.243708 2.203337 3.912442 5.932151 5.468409 1.096375 3.327301 6.849679 6.652381 4.567942 6.115248 2.899698 5.002194 6.453317 5.687037 0.000000 9.270916 7.839649 5.287048 7.635903 4.789923 3.426989 3.897253 5.726962 5.585685 2.173404 3.454144 7.097931 6.976239 1.094878 2.180254 7.972079 10.355071 6.031106 5.385594 2.511485 4.357687 7.910643 0.000000 10.173754 9.228445 4.696479 8.005197 5.342421 3.917397 3.407515 5.687864 6.552225 3.448325 2.169013 7.087247 7.761295 2.180736 1.095558 9.038825 11.454318 5.059061 6.751267 4.352306 2.509163 7.610507 2.496174 0.000000 2.133963 2.694537 8.174547 4.702303 6.402000 7.724138 8.684018 6.788924 5.102078 8.357986 10.052910 6.033814 4.111571 9.759943 10.516990 2.715177 1.103369 8.834104 5.036004 7.904385 10.834728 6.655750 10.378379 11.602952 0.000000 2.133983 2.693572 8.173112 4.701515 6.400692 7.722694 8.682495 6.787634 5.100982 8.356541 10.051298 6.032754 4.110784 9.758401 10.515366 2.715155 1.103370 8.832677 5.035003 7.903050 10.833087 6.654744 10.376855 11.601282 1.795719 0.000000 2.053619 3.777946 8.335942 4.601825 6.889209 8.313480 9.076674 6.955966 5.732761 9.152585 10.483970 5.924291 4.467626 10.539181 11.131789 3.297801 1.098582 8.845795 5.935292 8.850837 11.150936 6.306110 11.268454 12.227079 1.817766 1.817761 0.000000 C13H10N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,14,15,10,11,9,12,6,5,7,13,8,16,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:27OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s3s6;s3s5;s5;s6;s7;s4s8;s4s9;s10;s11s14;s1s2s13;s1;s3;s9;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3982141 0.2295109 0.1973999 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= 7503 NPrTT= 39168 LenC2= 6590 LenP2D= 22154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -760.145887151671 -760.075196998594 0.070690153077 -760.274676806001 -0.199479807407 -760.262591405727 0.012085400274 -760.363834001280 -0.101242595553 -760.381053984547 -0.017219983267 -760.382248444022 -0.001194459475 -760.382668541040 -0.000420097019 -760.382684743835 -0.000016202794 -760.382733186947 -0.000048443112 -760.382731822760 0.000001364187 -760.382733636327 -0.000001813567 -760.382733617730 0.000000018597 -760.382733662576 -0.000000044846 -760.382733668593 -0.000000006017 -760.382733668989 -0.000000000396 -760.382733669014 -0.000000000025 -760.382733669019 -0.000000000005 -760.382733669 18 7.567868718829e+02 -3.924898638177e+03 1.331684321132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 7.52D+02 1.37D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.89D+02 2.73D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.49D+00 1.51D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 8.13D-04 2.68D-03. 68 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 2.26D-07 4.10D-05. 16 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 2.31D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 3.11D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.320 9.315 165.322 -0.035 0.010 67.037 526.405 15.768 394.417 -0.087 0.017 101.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397S Tue Aug 1 05:42:17 2017 -18.79709 -18.74888 -14.06394 -14.00470 -10.01954 -9.96570 -9.96403 -9.94860 -9.94643 -9.94123 -9.93379 -9.92716 -9.92416 -9.92413 -9.92184 -9.92118 -9.91486 -0.99943 -0.92238 -0.91853 -0.86792 -0.78488 -0.75024 -0.71396 -0.68987 -0.68485 -0.65393 -0.61336 -0.58940 -0.56721 -0.54741 -0.51638 -0.50827 -0.47739 -0.47080 -0.44849 -0.43103 -0.41663 -0.41393 -0.40549 -0.40426 -0.40329 -0.39213 -0.38447 -0.36524 -0.36226 -0.34815 -0.33271 -0.32685 -0.31778 -0.30962 -0.29235 -0.28126 -0.24753 -0.24484 -0.22696 -0.22143 -0.20342 -0.20227 -0.08317 -0.07902 -0.03914 -0.01905 0.01658 0.03970 0.05246 0.08351 0.08852 0.10106 0.10235 0.11344 0.11921 0.12126 0.12986 0.13420 0.14971 0.16619 0.17339 0.18151 0.18775 0.18831 0.20185 0.21216 0.21281 0.22726 0.23266 0.23481 0.25004 0.25013 0.25820 0.26734 0.27509 0.27919 0.28470 0.29476 0.29890 0.31396 0.31687 0.32474 0.33231 0.33405 0.34327 0.34381 0.35273 0.36499 0.37071 0.37091 0.37460 0.37961 0.39265 0.40021 0.40775 0.41563 0.42007 0.42280 0.44596 0.44899 0.45599 0.47355 0.48227 0.48407 0.52916 0.53404 0.56188 0.56495 0.57588 0.57628 0.58966 0.60632 0.61855 0.63056 0.64298 0.65006 0.66040 0.68228 0.71623 0.71999 0.72277 0.77461 0.78673 0.80366 0.82304 0.83650 0.84561 0.86204 0.87513 0.89457 0.90120 0.93347 0.96123 0.96389 0.98781 1.02314 1.02916 1.03724 1.05118 1.08050 1.08867 1.10469 1.11818 1.13603 1.16388 1.18381 1.20360 1.22655 1.27210 1.35852 1.37884 1.44437 1.45901 1.47956 1.66479 1.75606 22.26278 22.44036 22.47805 22.51713 22.54123 22.56178 22.58064 22.62325 22.65038 22.67283 22.69856 22.75077 22.79820 31.49737 31.53356 41.52146 41.56150 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.236560 -0.262598 -0.480052 0.045864 0.257943 0.175091 0.238704 0.225155 -0.397087 -0.386319 -0.367865 -0.491852 -0.050709 -0.253030 -0.206071 0.192211 -0.505721 0.314106 0.281981 0.244830 0.238336 0.250988 0.229706 0.228593 0.239406 0.239427 0.235522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.236560 -0.262598 -0.165946 0.045864 0.257943 0.175091 0.238704 0.225155 -0.115106 -0.141489 -0.129529 -0.240863 -0.050709 -0.023323 0.022522 0.192211 0.208633 0.00000 -1.53390710e+00 7.79794725e-01 5.64755015e-04 2.90319558e+02 9.31543925e+00 1.65322251e+02 -3.47113173e-02 9.56107967e-03 6.70365942e+01 -5.3819 -0.0012 -0.0009 -0.0006 3.3527 7.2380 38.1733 67.6780 101.9480 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 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 38.1594 67.6745 101.9469 108.6774 118.1939 147.6464 196.8948 212.7904 287.7801 292.6135 305.9657 353.7507 424.7889 438.9634 445.8502 467.8060 530.2231 534.6893 568.7502 588.5726 611.0672 623.0406 687.5066 716.7090 748.6629 757.5590 768.1795 780.2309 792.2452 836.0237 862.2421 867.8857 897.3823 930.0281 944.5259 949.6750 981.6398 994.3296 1018.3014 1075.1838 1111.7360 1115.6649 1149.8450 1169.0077 1206.2874 1218.0101 1236.3225 1253.0550 1280.4125 1289.2482 1338.3728 1356.9906 1399.8322 1418.0241 1424.9408 1451.7385 1455.3816 1461.7689 1463.9867 1489.7095 1554.6167 1584.3940 1594.0343 1606.1226 1638.6844 3001.1156 3100.4795 3118.7018 3132.3806 3141.2814 3149.9985 3153.2455 3168.7459 3169.7843 3607.3550 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