Gaussian 09 GINC-KIMIK2024 CBGUSER 000139119 EM64L-G09RevD.01 11-Jul-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 160.1311 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1877.inp" -scrdir="/scratch/" chk=000139119.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 000139119 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 8 4 5 7 5 6 14 9 10 15 16 17 18 19 20 11 21 12 22 13 23 13 24 25 1.344 1.3641 1.4446 1.3377 1.3736 1.4744 1.4102 1.4358 1.081 1.3951 1.3948 1.0948 1.0947 1.095 1.0927 1.0933 1.0927 1.3949 1.087 1.3949 1.0873 1.3946 1.0862 1.3951 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 2 2 5 3 3 4 4 4 9 3 3 3 15 15 16 1 1 1 18 18 19 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 8 4 5 7 7 5 6 6 4 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 113.8311 119.2048 126.9641 103.2694 105.857 123.0455 131.0975 112.4364 120.7193 126.8444 104.6062 126.3307 129.0618 119.9957 120.0058 119.9985 110.9325 110.9355 110.9601 108.5474 107.6662 107.6663 108.4447 109.5739 108.4471 109.7609 110.8253 109.7567 119.9941 121.748 118.255 120.0023 121.7184 118.2773 120.0083 120.0154 119.9762 119.9937 120.0287 119.9776 120.0032 120.0064 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 2 2 8 8 2 2 2 3 3 3 1 1 1 1 7 7 1 1 1 5 5 5 2 2 6 6 2 2 5 5 4 4 10 10 4 4 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 3 3 3 3 8 8 8 8 8 8 4 4 5 5 5 5 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 4 5 7 5 7 18 19 20 18 19 20 5 6 4 14 4 14 15 16 17 15 16 17 3 14 3 14 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 0.0148 -179.9863 -0.0262 179.9512 179.9749 -0.0477 -119.788 0.0042 119.7926 60.2108 -179.997 -60.2085 0.0025 179.9887 0.025 179.6475 -179.9498 -0.3273 -60.3679 60.3611 179.9977 119.6033 -119.6678 -0.0312 -0.0179 -179.6262 179.9969 0.3887 -149.9827 30.0259 30.0014 -149.99 -179.9868 0.6508 0.0047 -179.3578 179.9899 0.5168 -0.0016 -179.4747 -0.0063 -179.872 179.3781 -0.4876 0.0002 -179.8865 179.4912 -0.3954 0.0049 -179.9902 179.8707 -0.1245 -0.0019 179.9933 179.8849 -0.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5253 NPrTT= 26874 LenC2= 4883 LenP2D= 16914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.32D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.01039 0.01103 0.01481 0.01803 0.01931 0.01986 0.02071 0.02136 0.02156 0.02156 0.02157 0.02157 0.02159 0.02161 0.02167 0.03841 0.04725 0.07230 0.07430 0.07512 0.07878 0.15446 0.15818 0.15999 0.16000 0.16000 0.16002 0.16032 0.16048 0.16082 0.16185 0.16221 0.16576 0.21561 0.22002 0.22092 0.23615 0.24280 0.24982 0.25113 0.25574 0.33540 0.34253 0.34268 0.34337 0.34515 0.34517 0.34718 0.35141 0.35205 0.35263 0.35264 0.35341 0.35469 0.36135 0.37753 0.40388 0.41537 0.42188 0.42370 0.43335 0.46049 0.46504 0.46649 0.49168 0.50257 0.53797 0.57041 RFO step: Lambda=-3.97291088D-08. 1 2 0.00064631 0.00000017 0.00000013 0.00000007 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 2.62934 2.62914 2.76238 2.60216 2.65273 2.83815 2.71189 2.78814 2.05527 2.68589 2.68919 2.09191 2.09194 2.08193 2.08818 2.07744 2.08836 2.66722 2.07096 2.66328 2.06850 2.67235 2.07125 2.67573 2.07138 2.07074 1.96631 2.08014 2.23673 1.82424 1.84743 2.14414 2.29161 1.92976 2.10080 2.25262 1.85703 2.19343 2.23272 2.11343 2.10114 2.06862 1.95634 1.95628 1.91603 1.87482 1.87848 1.87847 1.94096 1.87274 1.94146 1.90466 1.89897 1.90441 2.10761 2.09207 2.08351 2.10577 2.06843 2.10899 2.09947 2.08922 2.09450 2.10155 2.08892 2.09272 2.08337 2.09940 2.10042 -0.00036 -3.13937 0.00035 -3.14109 3.13907 -0.00236 -2.09382 -0.01205 2.06970 1.05080 3.13257 -1.06887 0.00023 -3.14116 -0.00018 3.14118 3.14123 -0.00060 -1.05169 1.05820 -3.13836 2.09011 -2.08319 0.00344 -0.00003 -3.14138 3.14134 -0.00001 -3.13976 0.00172 0.00208 -3.13963 3.14141 -0.00028 -0.00007 3.14142 -3.14143 0.00013 0.00005 -3.14158 0.00003 -3.14151 -3.14146 0.00018 0.00002 -3.14156 -3.14154 0.00007 0.00003 -3.14155 3.14157 -0.00001 -0.00006 3.14153 3.14152 -0.00008 -0.00003 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00002 0.00007 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 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 0.00001 -0.00002 0.00002 0.00001 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 0.00003 0.00002 0.00000 -0.00019 0.00005 -0.00015 0.00000 -0.00002 -0.00001 -0.00005 -0.00007 -0.00006 -0.00002 0.00018 -0.00001 0.00018 0.00115 0.00114 0.00115 0.00113 0.00005 0.00019 0.00006 0.00020 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00001 -0.00018 -0.00013 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00006 0.00005 0.00004 0.00000 0.00000 -0.00013 0.00007 -0.00004 0.00004 -0.00009 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00008 -0.00008 -0.00002 0.00010 -0.00015 -0.00007 0.00022 0.00013 -0.00010 -0.00003 0.00009 -0.00003 -0.00007 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00010 0.00007 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00017 -0.00016 -0.00017 -0.00019 0.00020 0.00019 0.00009 0.00008 0.00005 -0.00030 -0.00032 -0.00034 -0.00011 -0.00012 0.00010 0.00006 0.00011 0.00008 -0.00053 -0.00051 -0.00050 -0.00054 -0.00053 -0.00052 0.00001 0.00004 0.00002 0.00006 -0.00030 -0.00026 -0.00031 -0.00027 0.00007 0.00018 0.00003 0.00014 -0.00010 -0.00003 -0.00006 0.00000 0.00002 -0.00003 -0.00009 -0.00013 0.00003 0.00001 -0.00003 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00008 0.00008 -0.00005 0.00007 -0.00012 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00008 -0.00006 -0.00007 0.00013 -0.00014 -0.00011 0.00026 0.00014 -0.00005 -0.00009 0.00010 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00015 0.00013 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00015 -0.00016 -0.00016 -0.00021 0.00019 0.00014 0.00012 0.00012 0.00009 -0.00024 -0.00025 -0.00027 -0.00008 -0.00010 0.00010 -0.00012 0.00016 -0.00007 -0.00052 -0.00053 -0.00051 -0.00059 -0.00059 -0.00057 -0.00002 0.00022 0.00001 0.00024 0.00086 0.00088 0.00083 0.00086 0.00012 0.00036 0.00009 0.00034 -0.00011 -0.00005 -0.00008 -0.00003 -0.00003 -0.00002 -0.00027 -0.00026 0.00000 0.00002 -0.00005 -0.00003 -0.00005 -0.00005 -0.00006 -0.00006 0.00007 0.00006 0.00005 0.00004 2.62925 2.62922 2.76234 2.60224 2.65261 2.83814 2.71188 2.78812 2.05524 2.68594 2.68924 2.09191 2.09192 2.08192 2.08818 2.07744 2.08836 2.66714 2.07095 2.66323 2.06849 2.67235 2.07125 2.67569 2.07138 2.07073 1.96630 2.08018 2.23670 1.82431 1.84737 2.14407 2.29174 1.92962 2.10069 2.25288 1.85717 2.19339 2.23263 2.11353 2.10110 2.06855 1.95633 1.95629 1.91604 1.87481 1.87847 1.87848 1.94096 1.87273 1.94148 1.90466 1.89898 1.90439 2.10762 2.09207 2.08349 2.10579 2.06828 2.10911 2.09950 2.08924 2.09445 2.10156 2.08891 2.09271 2.08334 2.09938 2.10046 -0.00021 -3.13954 0.00019 -3.14130 3.13926 -0.00222 -2.09370 -0.01193 2.06979 1.05056 3.13232 -1.06914 0.00015 -3.14126 -0.00008 3.14105 3.14139 -0.00066 -1.05221 1.05767 -3.13887 2.08952 -2.08379 0.00286 -0.00005 -3.14117 3.14135 0.00023 -3.13890 0.00260 0.00291 -3.13877 3.14153 0.00008 0.00002 -3.14142 -3.14154 0.00007 -0.00004 3.14158 0.00001 -3.14152 3.14145 -0.00008 0.00002 -3.14154 3.14159 0.00004 -0.00002 3.14158 3.14151 -0.00007 0.00001 3.14159 3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.002826 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.269365e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 8 4 5 7 5 6 14 9 10 15 16 17 18 19 20 11 21 12 22 13 23 13 24 25 1.3914 1.3913 1.4618 1.377 1.4038 1.5019 1.4351 1.4754 1.0876 1.4213 1.4231 1.107 1.107 1.1017 1.105 1.0993 1.1051 1.4114 1.0959 1.4093 1.0946 1.4141 1.0961 1.4159 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 5 2 2 5 3 3 4 4 4 9 3 3 3 15 15 16 1 1 1 18 18 19 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 8 4 5 7 7 5 6 6 4 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 112.6614 119.1834 128.155 104.5211 105.8501 122.8502 131.2997 110.5673 120.367 129.0657 106.4001 125.6745 127.9254 121.0904 120.3866 118.523 112.09 112.0867 109.7807 107.4192 107.6287 107.6285 111.2091 107.3003 111.2374 109.1288 108.8028 109.1145 120.7571 119.8668 119.3761 120.6516 118.5124 120.8361 120.2905 119.7036 120.0059 120.4097 119.6862 119.9041 119.3681 120.2867 120.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 2 2 8 8 2 2 2 3 3 3 1 1 1 1 7 7 1 1 1 5 5 5 2 2 6 6 2 2 5 5 4 4 10 10 4 4 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 3 3 3 3 8 8 8 8 8 8 4 4 5 5 5 5 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 4 5 7 5 7 18 19 20 18 19 20 5 6 4 14 4 14 15 16 17 15 16 17 3 14 3 14 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -0.0206 -179.8728 0.0198 -179.971 179.8557 -0.1351 -119.9669 -0.6904 118.5849 60.2065 179.483 -61.2417 0.0131 -179.9753 -0.0105 179.9761 179.9792 -0.0342 -60.2573 60.6302 -179.8148 119.7545 -119.3581 0.197 -0.0017 -179.988 179.9854 -0.0008 -179.8948 0.0986 0.1191 -179.8875 179.9895 -0.0162 -0.004 -180.0097 -179.9909 0.0072 0.0027 180.0008 0.0018 -179.9952 180.0075 0.0105 0.0009 -179.9981 180.0028 0.0038 0.0019 180.0023 179.9988 -0.0008 -0.0032 179.9964 179.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.343956 0.000000 1.364110 2.269025 0.000000 2.102601 1.337691 2.202819 0.000000 2.184387 2.284297 1.373606 1.410201 0.000000 3.482290 2.411050 3.604606 1.435789 2.545273 0.000000 2.495630 3.664394 1.474408 3.662056 2.592922 5.033392 0.000000 1.444597 2.405763 2.513473 3.481198 3.595921 4.779215 3.037867 0.000000 4.514352 3.622342 4.315256 2.451612 3.040597 1.395053 5.605157 5.885024 0.000000 4.153899 2.882672 4.600926 2.451554 3.737321 1.394839 6.060649 5.230828 2.416100 0.000000 5.810288 4.787979 5.694223 3.729236 4.415978 2.416083 6.992581 7.137548 1.394882 2.789757 0.000000 5.534911 4.255999 5.913657 3.729221 4.921707 2.415996 7.362734 6.608561 2.789823 1.394881 2.415974 0.000000 6.235965 5.041930 6.371678 4.225546 5.195081 2.789757 7.764721 7.447459 2.415861 2.416103 1.394598 1.395084 0.000000 3.234603 3.328551 2.194293 2.253588 1.081043 2.968589 2.992915 4.610220 3.004153 4.256869 4.306506 5.257550 5.277589 0.000000 2.829443 4.056950 2.127380 4.226614 3.290464 5.607344 1.094767 3.041209 6.323074 6.479921 7.685429 7.814996 8.343344 3.732888 0.000000 2.829434 4.057421 2.127397 4.227242 3.290794 5.608110 1.094740 3.040594 6.151642 6.644421 7.545288 7.952157 8.344267 3.735821 1.777476 0.000000 3.391706 4.393456 2.127929 4.078050 2.769080 5.314352 1.095039 4.110191 5.647423 6.462663 7.004851 7.677263 7.911355 2.749527 1.767834 1.767813 0.000000 2.068714 3.105154 2.820435 4.060135 3.995555 5.379998 3.014724 1.092662 6.510106 5.788661 7.770462 7.176895 8.058770 4.930448 2.624558 3.175005 4.072675 0.000000 2.083350 2.470772 3.378964 3.759609 4.236760 4.857093 4.100464 1.093277 6.071453 5.040303 7.207248 6.362949 7.331954 5.304686 4.097429 4.097063 5.153958 1.787997 0.000000 2.068765 3.105228 2.820471 4.060063 3.995342 5.379852 3.015345 1.092687 6.340668 5.973434 7.629066 7.326711 8.058581 4.932175 3.176766 2.624582 4.073035 1.799115 1.787971 0.000000 4.570230 3.951288 4.091410 2.703751 2.795568 2.173395 5.204871 5.974385 1.087019 3.412607 2.136093 3.876442 3.388796 2.478630 6.031972 5.701738 5.087536 6.593231 6.326466 6.287848 0.000000 3.911033 2.647013 4.614113 2.703358 4.031955 2.173161 6.048677 4.762897 3.412757 1.087336 3.876716 2.136595 3.389587 4.733467 6.319052 6.619465 6.597791 5.249773 4.419466 5.611090 4.331172 0.000000 6.663055 5.729231 6.404755 4.603633 5.086267 3.400501 7.605874 8.020945 2.154339 3.875906 1.086151 3.400124 2.153666 4.788409 8.362658 8.131530 7.492022 8.663444 8.153761 8.436682 2.452874 4.962834 0.000000 6.232514 4.926761 6.749058 4.603684 5.853636 3.400428 8.203419 7.170212 3.875937 2.154450 3.400023 1.086116 2.154089 6.252809 8.573069 8.794308 8.583730 7.699229 6.791153 7.946690 4.962523 2.453593 4.296742 0.000000 7.315336 6.104353 7.453482 5.311589 6.259655 3.875800 8.837925 8.507262 3.400083 3.400224 2.153898 2.154165 1.086043 6.282956 9.417016 9.417975 8.953830 9.119584 8.349207 9.119385 4.280862 4.281591 2.480409 2.480637 0.000000 2.3208912 0.4324818 0.3737485 -9.90523 -9.89672 -9.89008 -9.88867 -9.88829 -9.88827 -9.88431 -9.88228 -0.98296 -0.79216 -0.76671 -0.74069 -0.68664 -0.66814 -0.64964 -0.62667 -0.56318 -0.54255 -0.52245 -0.49140 -0.45978 -0.44222 -0.44083 -0.40629 -0.39604 -0.38780 -0.38389 -0.37930 -0.36603 -0.36322 -0.35811 -0.34911 -0.33705 -0.31724 -0.29157 -0.29070 -0.24333 -0.23044 -0.21628 -0.21112 -0.18594 -0.03555 -0.02247 0.00300 0.05498 0.06740 0.09377 0.10419 0.11198 0.12247 0.12831 0.13504 0.14522 0.14613 0.14900 0.15432 0.16164 0.17422 0.18192 0.18788 0.19782 0.21689 0.22060 0.22722 0.23794 0.24533 0.25295 0.25800 0.26432 0.28182 0.28640 0.29739 0.31367 0.32007 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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 H 1S 2S 15 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.15918 0.83098 0.83830 0.66906 0.95315 1.00254 1.13664 0.04858 0.11361 0.38169 1.15990 0.83004 0.89908 0.80183 0.81756 1.11939 0.94221 -0.03482 0.26497 0.28945 1.17428 0.81412 0.76165 0.24640 0.95615 0.81532 0.84114 -0.08680 -0.10388 0.18807 1.17424 0.81385 0.76802 0.34553 0.93971 0.86970 0.83645 -0.08904 0.05391 0.23325 1.17421 0.81408 0.74003 0.54698 0.89937 0.94053 0.84592 0.07726 0.25342 0.27249 1.17428 0.81378 0.76113 0.38999 0.92812 0.92577 0.79315 -0.11011 -0.21265 0.15115 1.17412 0.81433 0.72465 0.69440 0.89883 0.93468 0.93452 0.16948 0.23147 0.20737 1.17419 0.81438 0.73994 0.68229 0.87131 0.89308 0.95855 0.12856 0.16576 0.18467 1.17433 0.81398 0.75122 0.53941 0.93262 0.92112 0.78590 0.07357 0.17816 0.23400 1.17434 0.81398 0.75310 0.53698 0.93343 0.92479 0.77750 0.08378 0.17201 0.22748 1.17438 0.81410 0.75442 0.50937 0.93067 0.92104 0.77484 0.02629 0.11327 0.23387 1.17438 0.81410 0.75498 0.51062 0.93201 0.92088 0.77248 0.00934 0.11764 0.23346 1.17438 0.81414 0.75547 0.50667 0.94324 0.90611 0.77743 0.15596 -0.00290 0.21705 0.51598 0.21648 0.51241 0.25293 0.51231 0.25303 0.51096 0.23766 0.51582 0.25653 0.50866 0.22581 0.51589 0.25630 0.52144 0.24030 0.51753 0.22270 0.52153 0.25123 0.52144 0.25029 0.52117 0.24934 3.3439 0.8635 0.2488 3.4626 -57.2324 -70.3742 -80.2015 -1.1156 -0.2500 -1.9053 12.0370 -1.1049 -10.9321 -1.1156 -0.2500 -1.9053 13.9349 2.7324 -1.4452 -4.4420 -9.5012 -2.3614 4.3066 -2.0478 1.9897 8.5514 -2881.0142 -597.9326 -142.6991 -27.6570 -5.2042 -4.1688 -3.9476 -3.0588 1.6192 -582.9065 -576.3758 -133.9390 -15.3715 0.8456 -3.9542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391384 0.000000 1.391279 2.315874 0.000000 2.189267 1.377005 2.273219 0.000000 2.230030 2.311709 1.403762 1.435068 0.000000 3.601893 2.475309 3.719607 1.475419 2.627738 0.000000 2.541306 3.741570 1.501885 3.757133 2.647478 5.173597 0.000000 1.461790 2.460952 2.566196 3.578812 3.663286 4.903091 3.111077 0.000000 4.702500 3.771876 4.455880 2.522451 3.115468 1.421312 5.758623 6.100255 0.000000 4.250624 2.891641 4.749632 2.515162 3.884813 1.423056 6.249069 5.299708 2.444760 0.000000 6.004369 4.937750 5.855132 3.817272 4.526168 2.462539 7.170051 7.352167 1.411434 2.822892 0.000000 5.655278 4.300951 6.079207 3.809983 5.083840 2.460957 7.567098 6.700953 2.820492 1.409348 2.443080 0.000000 6.410672 5.157934 6.553255 4.326967 5.352091 2.851565 7.974549 7.617588 2.450597 2.451804 1.414144 1.415935 0.000000 3.283837 3.362194 2.221293 2.271765 1.087601 3.046978 3.039146 4.682536 3.024278 4.440729 4.387782 5.458706 5.446304 0.000000 2.893604 4.160035 2.175213 4.348164 3.366023 5.772307 1.106991 3.129773 6.423723 6.766593 7.822687 8.104172 8.575884 3.798835 0.000000 2.895905 4.160997 2.175183 4.347279 3.364060 5.770964 1.107005 3.132919 6.420634 6.766641 7.819630 8.103716 8.574030 3.795629 1.784541 0.000000 3.431919 4.453092 2.142276 4.144561 2.801265 5.428932 1.101708 4.184458 5.746902 6.653872 7.138206 7.884169 8.102582 2.773907 1.782662 1.782671 0.000000 2.127590 3.199796 2.922738 4.207373 4.119050 5.553621 3.128238 1.105018 6.691449 6.000960 7.965170 7.392671 8.277770 5.061716 2.753854 3.285024 4.194306 0.000000 2.073919 2.472719 3.407071 3.803769 4.263016 4.918820 4.166876 1.099334 6.244062 5.011605 7.373781 6.362433 7.432314 5.337904 4.187648 4.195311 5.215705 1.796037 0.000000 2.128013 3.191935 2.929294 4.202106 4.120288 5.545538 3.143351 1.105113 6.684550 5.989904 7.956587 7.380706 8.266936 5.064478 3.300207 2.772275 4.209552 1.797090 1.795956 0.000000 4.762315 4.116480 4.195020 2.746855 2.791273 2.184601 5.310931 6.217595 1.095904 3.442007 2.170410 3.916352 3.438473 2.336930 6.016756 6.012443 5.108847 6.736709 6.545414 6.732315 0.000000 3.907538 2.522719 4.707748 2.709771 4.144213 2.170336 6.193900 4.709767 3.431278 1.094603 3.917424 2.183099 3.448288 4.905717 6.626248 6.627704 6.765806 5.433320 4.238324 5.421294 4.340345 0.000000 6.876576 5.904953 6.563306 4.694695 5.180028 3.451628 7.773920 8.269494 2.174080 3.918942 1.096060 3.438598 2.179774 4.829026 8.449750 8.445796 7.600541 8.850778 8.366022 8.842966 2.492132 5.013450 0.000000 6.330071 4.941551 6.918099 4.685696 6.032144 3.450683 8.418808 7.220205 3.916614 2.172074 3.437690 1.096128 2.180347 6.488348 8.911188 8.911490 8.816883 7.919926 6.730551 7.906701 5.012480 2.513311 4.346732 0.000000 7.498606 6.228843 7.645704 5.422752 6.428415 3.947351 9.059294 8.684091 3.444189 3.445069 2.182559 2.184798 1.095786 6.466738 9.660713 9.658733 9.158604 9.344832 8.455419 9.333383 4.342595 4.356049 2.514908 2.516014 0.000000 2.2487525 0.4147310 0.3517287 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= 151 151 151 151 151 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 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= 5253 NPrTT= 26874 LenC2= 4868 LenP2D= 16754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.04D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.891240902519 -534.949666057628 -0.058425155109 -535.076872967987 -0.127206910359 -534.772039960008 0.304833007979 -535.093647804057 -0.321607844049 -535.125425576325 -0.031777772268 -535.125664202420 -0.000238626095 -535.125678630483 -0.000014428063 -535.125683326882 -0.000004696399 -535.125625016244 0.000058310638 -535.125625034626 -0.000000018382 -535.125625220994 -0.000000186368 -535.125625284627 -0.000000063633 -535.125625295742 -0.000000011114 -535.125625296311 -0.000000000569 -535.125625296391 -0.000000000080 -535.125625296379 0.000000000012 -535.125625296 17 5.334348260828e+02 -2.706018039728e+03 9.065658480478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31560844e+00 3.39744803e-01 9.78668871e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030933276 -0.017544973 -0.003277580 -0.013177956 -0.026256929 -0.003826792 0.014818209 0.010638286 0.002000948 -0.023383074 0.015513518 0.003071048 -0.008809072 0.016168455 0.000876326 0.002804372 -0.000530181 0.000136134 0.006625437 0.004123568 0.001149716 0.003094882 0.001707225 0.000192903 -0.007282719 0.013118067 -0.002756026 -0.008152808 -0.015847711 0.004169022 -0.004255721 0.009080178 -0.002203284 -0.003302686 -0.008093342 0.002012220 -0.015264517 -0.000289050 -0.000192657 -0.002709611 0.002778556 0.001522930 0.007108180 -0.001839249 0.004734428 0.006964373 0.000187884 -0.005113463 -0.001238813 0.003646544 0.000798691 0.009180437 -0.004037193 0.003466723 -0.002966378 -0.001738983 -0.000422933 0.009206222 -0.002360709 -0.004809961 0.006213764 0.002977958 -0.001533183 0.007282950 -0.001288490 0.000056026 -0.003441615 0.005487881 -0.001941834 -0.003226668 -0.005615892 0.001922183 -0.007020464 0.000014581 -0.000031586 0.030933276 0.008456424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.140063528522 -535.140108805564 -0.000045277042 -535.140108917415 -0.000000111851 -535.140108979605 -0.000000062190 -535.140109076340 -0.000000096735 -535.140109078618 -0.000000002278 -535.140109078728 -0.000000000110 -535.140109078744 -0.000000000016 -535.140109078739 0.000000000006 -535.140109079 9 5.324123163969e+02 -2.675266553119e+03 8.918160934896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -14.068700 -14.008878 -9.942991 -9.939185 -9.920458 -9.911572 -9.908923 -9.897277 -9.896072 -9.895837 -9.895412 -9.892017 -9.890194 -0.954382 -0.780874 -0.757216 -0.729021 -0.679688 -0.663984 -0.643688 -0.625348 -0.557029 -0.539519 -0.516411 -0.489810 -0.456208 -0.439161 -0.428109 -0.408735 -0.393020 -0.386773 -0.379591 -0.376195 -0.366138 -0.361058 -0.350795 -0.347570 -0.338739 -0.313688 -0.296671 -0.289502 -0.246725 -0.229947 -0.216451 -0.207833 -0.184870 -0.047858 -0.027770 -0.005685 0.048274 0.066207 0.082474 0.095903 0.107425 0.115420 0.129253 0.130199 0.138330 0.141721 0.146004 0.146570 0.154653 0.165436 0.177755 0.185817 0.197699 0.209752 0.220775 0.223011 0.224521 0.235687 0.245219 0.256593 0.258625 0.274116 0.283382 0.287267 0.295184 0.319742 0.325849 0.327615 0.339806 0.343396 0.359585 0.368839 0.373618 0.375270 0.380594 0.388674 0.401619 0.412180 0.420511 0.431521 0.434247 0.445874 0.450072 0.469394 0.483610 0.489772 0.509922 0.510961 0.543901 0.568202 0.584337 0.609303 0.629740 0.632022 0.633346 0.655519 0.660539 0.679547 0.689867 0.725655 0.777520 0.811145 0.838307 0.876684 0.912477 0.928635 0.941315 0.961626 0.992408 0.996664 1.003415 1.007506 1.044431 1.062409 1.079655 1.102362 1.131076 1.142466 1.165986 1.185075 1.204640 1.266639 1.297319 1.303847 1.378796 1.401475 1.506302 1.551839 22.300391 22.464065 22.522545 22.538578 22.569005 22.613479 22.630063 22.692536 22.712809 22.752674 22.794827 31.456636 31.579465 22.045732 22.047387 15.956260 15.957119 15.953482 15.956188 15.954206 15.955627 15.954550 15.956204 15.956036 15.953661 15.954505 1.903833 1.695672 1.615373 1.648166 1.597584 1.594123 1.583870 1.683621 1.553415 1.456652 1.535925 1.437370 1.250274 1.301883 1.060065 1.330907 1.354212 1.377229 0.986471 1.226330 1.238546 1.219532 1.440920 1.096844 1.390964 1.028969 1.475107 1.381060 1.249165 1.930216 1.144166 1.364850 1.451886 1.621514 1.363656 1.715728 1.619196 1.057683 1.660414 1.283744 1.103085 1.228115 1.680038 1.187007 1.204122 1.126733 1.262706 1.181625 1.316519 1.235035 1.260297 0.847671 1.276131 1.412852 1.096391 1.155753 1.738569 1.330325 1.397493 1.535016 1.610876 1.481873 1.278196 1.503412 1.915257 1.316578 1.422029 2.181315 1.340152 2.014899 1.916214 1.364664 1.541297 1.852546 1.516523 1.779243 1.801089 1.507467 1.943831 1.985120 2.163104 2.482352 1.549315 2.485174 2.312685 1.524117 1.522805 1.936786 2.608177 2.478780 2.603304 2.385433 2.087826 1.996444 2.451704 2.634612 2.165790 2.294991 2.538418 2.745032 2.250208 2.784335 2.628805 2.882016 2.917513 2.819653 2.895088 2.946603 2.817862 2.850941 2.525586 2.860765 2.728760 3.055824 2.619270 2.538371 2.725076 2.656112 2.593578 2.926901 2.629223 2.763734 2.749539 2.891569 3.246146 3.311181 2.970906 4.103150 57.412285 57.408474 57.407311 57.401330 57.406037 57.395733 57.393991 57.396905 57.398083 57.388902 57.379820 80.087704 80.051026 5.324123163969D+02 PT1234.200S 2017-07-11T15:56:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C H H H H H H H H H H H H -0.133730 -0.089622 0.393560 0.054375 -0.564282 0.385386 -0.783851 -0.612721 -0.404309 -0.397389 -0.252238 -0.239902 -0.247548 0.267539 0.234656 0.234664 0.251377 0.227651 0.265531 0.227810 0.238253 0.259774 0.227245 0.228273 0.229496 0.00000 -9.91157 -9.90892 -9.89728 -9.89607 -9.89584 -9.89541 -9.89202 -9.89019 -0.95438 -0.78087 -0.75722 -0.72902 -0.67969 -0.66398 -0.64369 -0.62535 -0.55703 -0.53952 -0.51641 -0.48981 -0.45621 -0.43916 -0.42811 -0.40874 -0.39302 -0.38677 -0.37959 -0.37619 -0.36614 -0.36106 -0.35080 -0.34757 -0.33874 -0.31369 -0.29667 -0.28950 -0.24672 -0.22995 -0.21645 -0.20783 -0.18487 -0.04786 -0.02777 -0.00569 0.04827 0.06621 0.08247 0.09590 0.10742 0.11542 0.12925 0.13020 0.13833 0.14172 0.14600 0.14657 0.15465 0.16544 0.17775 0.18582 0.19770 0.20975 0.22077 0.22301 0.22452 0.23569 0.24522 0.25659 0.25862 0.27412 0.28338 0.28727 0.29518 0.31974 0.32585 0.32762 0.33981 0.34340 0.35958 0.36884 0.37362 0.37527 0.38059 0.38867 0.40162 0.41218 0.42051 0.43152 0.43425 0.44587 0.45007 0.46939 0.48361 0.48977 0.50992 0.51096 0.54390 0.56820 0.58434 0.60930 0.62974 0.63202 0.63335 0.65552 0.66054 0.67955 0.68987 0.72566 0.77752 0.81114 0.83831 0.87668 0.91248 0.92864 0.94132 0.96163 0.99241 0.99666 1.00341 1.00751 1.04443 1.06241 1.07966 1.10236 1.13108 1.14247 1.16599 1.18507 1.20464 1.26664 1.29732 1.30385 1.37880 1.40148 1.50630 1.55184 22.30039 22.46406 22.52255 22.53858 22.56900 22.61348 22.63006 22.69254 22.71281 22.75267 22.79483 31.45664 31.57947 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 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 -14.06870 -14.00888 -9.94299 -9.93919 -9.92046 -9.91157 -9.90892 -9.89728 -9.89607 -9.89584 -9.89541 -9.89202 -9.89019 -0.95438 -0.78087 -0.75722 -0.72902 -0.67969 -0.66398 -0.64369 -0.62535 -0.55703 -0.53952 -0.51641 -0.48981 -0.45621 -0.43916 -0.42811 -0.40874 -0.39302 -0.38677 -0.37959 -0.37619 -0.36614 -0.36106 -0.35080 -0.34757 -0.33874 -0.31369 -0.29667 -0.28950 -0.24672 -0.22995 -0.21645 -0.20783 -0.18487 -0.04786 -0.02777 -0.00569 0.04827 0.06621 0.08247 0.09590 0.10742 0.11542 0.12925 0.13020 0.13833 0.14172 0.14600 0.14657 0.15465 0.16544 0.17775 0.18582 0.19770 0.20975 0.22077 0.22301 0.22452 0.23569 0.24522 0.25659 0.25862 0.27412 0.28338 0.28727 0.29518 0.31974 0.32585 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-0.59557 -0.00130 0.31499 0.12390 0.41543 0.26249 0.00072 -0.33528 0.53528 -0.00619 0.01368 0.94134 0.03237 -0.70163 0.27795 2.56467 0.78687 0.13532 -1.44670 -1.69869 0.04560 0.44842 -1.01696 -0.27860 -0.90307 -0.03349 -0.22421 -0.24443 -0.71275 0.18535 -0.63178 0.36199 0.53910 -0.45821 0.01161 -0.34827 0.02727 -0.02321 -0.04460 0.00405 -0.93082 -2.39705 1.87882 0.76836 0.50793 1.01008 -0.47712 2.42501 -0.12071 -1.42085 -1.92820 -0.14553 -0.06614 0.04544 -0.08264 0.05857 -0.01135 0.04957 -0.02494 0.02064 0.06570 -0.06512 -0.01101 -0.00487 -0.00261 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.15928 0.83097 0.83613 0.70757 0.93300 0.98048 1.13404 0.07662 0.10518 0.40108 1.16003 0.82996 0.90216 0.83228 0.78991 1.10970 0.92751 -0.02184 0.27795 0.30935 1.17438 0.81415 0.76142 0.29044 0.93968 0.79725 0.83028 -0.09547 -0.11272 0.20690 1.17435 0.81393 0.76528 0.39458 0.91826 0.85453 0.81917 -0.10067 0.04057 0.24020 1.17427 0.81411 0.74024 0.56163 0.88284 0.93760 0.83362 0.06170 0.23446 0.28559 1.17436 0.81384 0.75627 0.45222 0.90159 0.92768 0.77299 -0.10748 -0.25183 0.21078 1.17417 0.81436 0.72279 0.71123 0.88582 0.92736 0.92869 0.16740 0.23123 0.21337 1.17422 0.81442 0.73770 0.69271 0.87414 0.87255 0.95550 0.13779 0.15854 0.19406 1.17437 0.81402 0.74997 0.55769 0.92259 0.92706 0.76523 0.05224 0.15811 0.25280 1.17438 0.81403 0.75236 0.55508 0.92730 0.93493 0.75057 0.06984 0.15973 0.23450 1.17441 0.81412 0.75363 0.52626 0.91972 0.92993 0.75525 0.03483 0.08817 0.25074 1.17442 0.81413 0.75379 0.52830 0.92160 0.93048 0.75227 0.00498 0.10070 0.25237 1.17442 0.81417 0.75515 0.52454 0.93546 0.90914 0.75753 0.14932 -0.02675 0.25103 0.51382 0.23726 0.50722 0.25909 0.50721 0.25893 0.50835 0.24296 0.51037 0.26044 0.50632 0.22913 0.51034 0.25994 0.51846 0.26258 0.51337 0.22008 0.51672 0.26180 0.51659 0.26094 0.51629 0.25848 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.164360 -0.117008 0.393698 0.079803 -0.526075 0.349581 -0.776428 -0.611643 -0.374074 -0.372704 -0.247054 -0.233032 -0.244019 0.248922 0.233684 0.233863 0.248692 0.229195 0.264548 0.229720 0.218959 0.266548 0.221478 0.222469 0.225233 0.00000 1.33880676e+00 3.33475441e-01 4.31477340e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4029 0.8476 0.0110 3.5069 -55.5426 -69.3012 -82.0902 -1.2946 0.0770 0.0803 13.4354 -0.3232 -13.1122 -1.2946 0.0770 0.0803 21.7795 2.2135 -2.5820 -4.4366 -10.7191 -0.6386 6.8058 -2.9792 -0.6412 -0.0464 -2982.8664 -643.9561 -102.1553 -34.9637 -2.2319 -5.5858 -1.3723 -3.7001 -2.2360 -605.7159 -612.8450 -147.4121 -0.1516 -0.9558 -4.9169 0 -535.1401091 6.885E-9 2.658E-5 9.9888965,-0.2403041,-9.7485924,-0.9624868,0.0572152,0.0596795 C01 [X(C11H12N2)] 1.3388068 0.3334754 0.0043148 @ -0.000004325 -0.000057626 -0.000029277 0.000060512 0.000001311 0.000013712 -0.000041041 0.000073864 0.000008882 -0.000085648 0.000081360 0.000009006 0.000066867 -0.000073195 -0.000004582 0.000050176 -0.000000927 -0.000008112 0.000003775 -0.000013082 -0.000003010 -0.000010252 0.000015551 0.000002849 -0.000040368 -0.000001714 0.000013129 -0.000062273 -0.000038174 -0.000005127 0.000037415 0.000002857 -0.000002589 0.000023712 0.000021555 0.000002057 -0.000006274 -0.000012940 -0.000001569 0.000005837 -0.000010115 0.000007300 -0.000002529 0.000004236 0.000003768 0.000000290 -0.000002923 0.000006365 0.000002628 -0.000003719 -0.000004047 0.000000076 -0.000000765 -0.000000295 0.000000988 0.000002972 -0.000001456 -0.000000566 -0.000005322 -0.000000416 -0.000008105 -0.000000209 -0.000009348 0.000011275 0.000013953 0.000000315 -0.000003634 -0.000002942 0.000002656 -0.000000943 0.000002025 -0.000002239 0.000002406 0.000003970 0.000002026 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000139119 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30505.inp" -scrdir="/scratch/" chk=000139119-Freq.chk nprocshared=4 mem=7GB #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 000139119 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000027 0.018151 0.005521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.689352e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.8980186400 154 360 154 46 46 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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391385 0.000000 1.391279 2.315875 0.000000 2.189267 1.377005 2.273219 0.000000 2.230030 2.311709 1.403763 1.435069 0.000000 3.601894 2.475310 3.719607 1.475418 2.627738 0.000000 2.541306 3.741570 1.501885 3.757133 2.647478 5.173597 0.000000 1.461790 2.460952 2.566196 3.578812 3.663286 4.903092 3.111076 0.000000 4.702500 3.771875 4.455880 2.522450 3.115468 1.421311 5.758622 6.100254 0.000000 4.250625 2.891641 4.749632 2.515161 3.884813 1.423056 6.249069 5.299708 2.444760 0.000000 6.004370 4.937751 5.855133 3.817272 4.526168 2.462538 7.170051 7.352168 1.411434 2.822892 0.000000 5.655278 4.300950 6.079206 3.809982 5.083839 2.460956 7.567097 6.700953 2.820491 1.409348 2.443081 0.000000 6.410673 5.157935 6.553255 4.326967 5.352091 2.851565 7.974548 7.617589 2.450597 2.451804 1.414145 1.415935 0.000000 3.283838 3.362194 2.221293 2.271766 1.087600 3.046978 3.039145 4.682536 3.024278 4.440729 4.387782 5.458706 5.446304 0.000000 2.893604 4.160036 2.175213 4.348165 3.366024 5.772308 1.106991 3.129774 6.423723 6.766594 7.822687 8.104172 8.575884 3.798835 0.000000 2.895905 4.160998 2.175183 4.347280 3.364060 5.770964 1.107005 3.132919 6.420634 6.766641 7.819631 8.103716 8.574030 3.795629 1.784541 0.000000 3.431920 4.453093 2.142276 4.144561 2.801265 5.428932 1.101708 4.184458 5.746902 6.653872 7.138206 7.884168 8.102582 2.773906 1.782662 1.782671 0.000000 2.127589 3.199796 2.922737 4.207373 4.119050 5.553621 3.128237 1.105018 6.691448 6.000959 7.965170 7.392670 8.277770 5.061715 2.753854 3.285024 4.194306 0.000000 2.073918 2.472718 3.407071 3.803769 4.263016 4.918820 4.166875 1.099334 6.244061 5.011604 7.373781 6.362432 7.432314 5.337903 4.187649 4.195311 5.215705 1.796037 0.000000 2.128013 3.191935 2.929294 4.202106 4.120288 5.545539 3.143351 1.105113 6.684549 5.989904 7.956587 7.380706 8.266937 5.064478 3.300208 2.772276 4.209553 1.797091 1.795956 0.000000 4.762315 4.116480 4.195020 2.746855 2.791273 2.184601 5.310931 6.217595 1.095905 3.442007 2.170410 3.916352 3.438473 2.336930 6.016756 6.012443 5.108847 6.736709 6.545414 6.732316 0.000000 3.907539 2.522719 4.707748 2.709771 4.144213 2.170337 6.193900 4.709767 3.431278 1.094604 3.917425 2.183099 3.448288 4.905717 6.626248 6.627705 6.765806 5.433320 4.238323 5.421294 4.340345 0.000000 6.876577 5.904954 6.563307 4.694695 5.180028 3.451628 7.773920 8.269495 2.174081 3.918942 1.096060 3.438598 2.179774 4.829027 8.449750 8.445796 7.600541 8.850778 8.366022 8.842966 2.492132 5.013451 0.000000 6.330072 4.941551 6.918100 4.685696 6.032145 3.450683 8.418808 7.220205 3.916614 2.172075 3.437691 1.096129 2.180348 6.488349 8.911189 8.911491 8.816883 7.919926 6.730551 7.906701 5.012481 2.513311 4.346733 0.000000 7.498607 6.228843 7.645704 5.422751 6.428416 3.947350 9.059294 8.684091 3.444190 3.445069 2.182559 2.184798 1.095786 6.466738 9.660713 9.658734 9.158604 9.344831 8.455419 9.333384 4.342595 4.356049 2.514909 2.516014 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:7,8,13,11,12,9,10,5,3,6,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s3;s1;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2487525 0.4147310 0.3517287 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= 5253 NPrTT= 26874 LenC2= 4868 LenP2D= 16754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.04D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.923562967984 -534.963634125438 -0.040071157453 -535.086151111916 -0.122516986479 -534.726873495257 0.359277616659 -535.102218516815 -0.375345021558 -535.139695795857 -0.037477279041 -535.140024377536 -0.000328581679 -535.140059338795 -0.000034961259 -535.140067747099 -0.000008408304 -535.140069332293 -0.000001585194 -535.140108411968 -0.000039079675 -535.140108476471 -0.000000064503 -535.140108525669 -0.000000049198 -535.140108624313 -0.000000098644 -535.140108630506 -0.000000006192 -535.140108630674 -0.000000000168 -535.140108630695 -0.000000000021 -535.140108630696 -0.000000000001 -535.140108631 18 5.324123210031e+02 -2.675266530071e+03 8.918160817973e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 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= 6.37D-15 1.28D-09 XBig12= 4.42D+02 1.54D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 9.31D+01 1.77D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 4.34D-01 8.83D-02. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 9.91D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 3.87D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 2.82D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 9.59D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.282 0.176 130.467 0.016 -0.015 62.275 365.313 8.250 276.053 0.000 -0.075 95.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.200S 2017-07-12T07:59:55.000+02:00 -14.06870 -14.00888 -9.94299 -9.93918 -9.92046 -9.91157 -9.90892 -9.89728 -9.89607 -9.89584 -9.89541 -9.89202 -9.89019 -0.95438 -0.78087 -0.75722 -0.72902 -0.67969 -0.66398 -0.64369 -0.62535 -0.55703 -0.53952 -0.51641 -0.48981 -0.45621 -0.43916 -0.42811 -0.40874 -0.39302 -0.38677 -0.37959 -0.37619 -0.36614 -0.36106 -0.35080 -0.34757 -0.33874 -0.31369 -0.29667 -0.28950 -0.24672 -0.22995 -0.21645 -0.20783 -0.18487 -0.04786 -0.02777 -0.00569 0.04827 0.06621 0.08247 0.09590 0.10742 0.11542 0.12925 0.13020 0.13833 0.14172 0.14600 0.14657 0.15465 0.16544 0.17776 0.18582 0.19770 0.20975 0.22078 0.22301 0.22452 0.23569 0.24522 0.25659 0.25862 0.27412 0.28338 0.28727 0.29518 0.31974 0.32585 0.32762 0.33981 0.34340 0.35959 0.36884 0.37362 0.37527 0.38059 0.38867 0.40162 0.41218 0.42051 0.43152 0.43425 0.44587 0.45007 0.46939 0.48361 0.48977 0.50992 0.51096 0.54390 0.56820 0.58434 0.60930 0.62974 0.63202 0.63335 0.65552 0.66054 0.67955 0.68987 0.72565 0.77752 0.81115 0.83831 0.87668 0.91248 0.92864 0.94132 0.96163 0.99241 0.99666 1.00341 1.00751 1.04443 1.06241 1.07965 1.10236 1.13108 1.14247 1.16599 1.18507 1.20464 1.26664 1.29732 1.30385 1.37880 1.40148 1.50630 1.55184 22.30039 22.46406 22.52255 22.53858 22.56900 22.61348 22.63006 22.69254 22.71281 22.75267 22.79483 31.45664 31.57946 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.164357 -0.117007 0.393698 0.079806 -0.526078 0.349592 -0.776429 -0.611639 -0.374073 -0.372711 -0.247057 -0.233030 -0.244020 0.248921 0.233684 0.233863 0.248692 0.229193 0.264547 0.229719 0.218958 0.266548 0.221478 0.222468 0.225234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.164357 -0.117007 0.393698 0.079806 -0.277156 0.349592 -0.060190 0.111820 -0.155115 -0.106163 -0.025578 -0.010562 -0.018786 0.00000 1.33774811e+00 -3.37710915e-01 6.34894503e-04 2.12281519e+02 1.75601954e-01 1.30467280e+02 1.55442892e-02 -1.48146595e-02 6.22747456e+01 -19.8882 -0.0005 0.0003 0.0006 0.9047 4.7443 23.4073 35.9491 82.4621 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 15.3710 35.5076 82.4548 110.2010 117.9907 200.0594 213.2982 246.4139 320.4472 326.8285 334.6403 401.8581 503.8087 515.1692 614.4611 618.2409 631.8841 659.5393 688.3777 699.2739 760.2038 779.1998 819.0557 851.7369 926.2183 939.7887 978.7734 982.1565 988.3975 998.0637 1002.2073 1026.1352 1044.9269 1069.7590 1091.1356 1118.1831 1170.7504 1175.1706 1188.6828 1211.2334 1264.6422 1303.2612 1346.3502 1379.9100 1403.1386 1408.3336 1428.2335 1444.3534 1448.5393 1465.6736 1472.5988 1476.5455 1487.6677 1515.3476 1559.6874 1587.6873 1619.1126 2973.4533 2986.7747 3044.1998 3066.1170 3100.9576 3120.3649 3128.5980 3133.6821 3142.1815 3155.1927 3166.2512 3227.1308 1.4451 1.8923 3.4922 1.0815 3.9784 3.4436 3.1279 2.6250 5.4103 4.7999 3.7311 2.8144 3.4967 3.4281 6.2437 4.6293 4.8823 5.7987 2.5757 2.0695 4.1136 1.7476 1.5683 1.2538 1.4728 6.5303 1.3719 1.7381 5.8856 1.3283 2.0625 2.1921 1.4661 1.7425 1.8801 1.3128 1.0675 2.8333 1.1348 1.9583 3.8704 2.0312 2.4834 7.1090 1.3761 1.9889 2.1604 1.7498 2.2352 1.0440 1.1851 1.0431 1.2369 3.7037 5.7667 6.2128 6.0924 1.0391 1.0360 1.0981 1.1017 1.0963 1.0843 1.0879 1.0980 1.0933 1.0962 1.1000 1.0987 0.0002 0.0014 0.0140 0.0077 0.0326 0.0812 0.0838 0.0939 0.3273 0.3021 0.2462 0.2678 0.5229 0.5361 1.3889 1.0425 1.1486 1.4862 0.7191 0.5962 1.4007 0.6251 0.6199 0.5359 0.7444 3.3982 0.7743 0.9878 3.3877 0.7796 1.2206 1.3600 0.9432 1.1749 1.3188 0.9671 0.8621 2.3054 0.9447 1.6927 3.6470 2.0327 2.6522 7.9756 1.5962 2.3242 2.5965 2.1508 2.7633 1.3213 1.5142 1.3399 1.6128 5.0109 8.2652 9.2272 9.4101 5.4127 5.4452 5.9956 6.1025 6.2109 6.2201 6.2737 6.3526 6.3601 6.4295 6.4974 6.7414 0.0002 0.2463 4.9280 0.0643 1.9801 5.3242 0.3267 0.9149 0.1771 0.0334 1.3227 0.0048 6.5953 4.8587 1.0047 3.0928 5.9679 4.5927 19.6542 34.1219 7.4458 74.7519 20.2246 0.4634 5.4348 7.7400 0.0922 2.6005 2.9625 0.7755 27.0264 2.8289 4.8157 6.7212 10.1725 0.3566 0.0824 1.1455 0.4808 11.9996 5.3386 13.1550 25.1695 2.3264 5.7089 9.1715 11.8248 39.9074 31.9285 0.9255 7.5207 36.1135 7.3103 10.9092 24.1470 1.6852 17.4924 40.6373 73.1481 21.1632 27.0990 13.4470 3.8411 5.3513 4.0823 37.1948 28.7972 16.7971 2.1119 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.07 0.08 0.10 0.17 -0.08 -0.10 0.16 0.00 0.00 -0.05 -0.34 0.27 -0.39 -0.01 0.00 0.36 0.34 -0.27 -0.38 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.15 0.06 0.16 0.01 -0.06 -0.16 0.01 0.00 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