Gaussian 09 GINC-KIMIK2021 CBGUSER 000175694 EM64L-G09RevD.01 21-Sep-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 96.0856 0 1 AuxInfo=1/0/N:8,3,4,7,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:24CCCCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s7;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3441.inp" -scrdir="/scratch/" chk=000175694.chk nprocshared=4 mem=7500MB #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 000175694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 2 3 4 9 5 10 11 12 13 14 15 16 17 6 18 7 19 8 20 21 22 23 24 1.5403 1.5304 1.531 1.0979 1.5027 1.0969 1.0979 1.0958 1.0956 1.0946 1.0953 1.095 1.095 1.3413 1.0872 1.4997 1.0871 1.5209 1.0966 1.0959 1.0954 1.0953 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 10 1 1 1 12 12 13 1 1 1 15 15 16 2 2 6 5 5 7 6 6 6 8 8 20 7 7 7 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 9 4 9 9 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 6 18 18 7 19 19 8 20 21 20 21 21 22 23 24 23 24 24 109.9167 112.0942 108.8931 109.7432 108.1659 107.9242 112.9865 109.2257 109.5318 108.2248 110.3813 106.2538 110.51 111.4082 111.9484 107.6792 106.7354 108.35 111.24 110.9022 110.563 108.1221 108.0248 107.8618 123.791 116.7942 119.4131 123.7581 119.5447 116.6845 111.3179 110.3606 109.0681 109.3461 110.0442 106.5914 111.3328 111.1841 110.151 108.1379 107.9361 107.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 3 3 3 9 9 9 1 1 10 10 11 11 2 2 18 18 5 5 5 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 10 11 5 10 11 5 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 6 18 6 18 6 18 7 19 7 19 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 55.9553 176.4675 -67.5411 178.2892 -61.1987 54.7928 -62.3707 58.1414 174.1328 175.8219 56.1566 -65.3482 52.1054 -67.5599 170.9354 -65.4042 174.9305 53.4258 -61.5316 178.0933 58.4935 60.9009 -59.4741 -179.074 178.5612 58.1862 -61.4137 -116.5092 63.9769 122.4095 -57.1045 6.517 -172.997 179.8059 1.1492 -0.6921 -179.3489 -90.006 31.6037 148.3816 88.6862 -149.7042 -32.9263 61.3123 -59.3369 -178.9865 -60.8858 178.465 58.8155 -177.645 61.7058 -57.9437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3126 LenP2D= 11043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.55D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00210 0.00306 0.00358 0.00486 0.00729 0.01611 0.01634 0.02862 0.03622 0.03926 0.04197 0.04782 0.04857 0.05285 0.05444 0.05458 0.05532 0.05553 0.05582 0.05595 0.05651 0.09292 0.09587 0.12887 0.12941 0.15525 0.15837 0.15983 0.16000 0.16000 0.16000 0.16011 0.16034 0.16067 0.16143 0.16275 0.16691 0.17020 0.21566 0.21625 0.21978 0.22317 0.28344 0.29379 0.29996 0.30411 0.32574 0.32870 0.33780 0.33927 0.34029 0.34079 0.34127 0.34131 0.34188 0.34199 0.34211 0.34230 0.34241 0.34278 0.34287 0.34723 0.34971 0.35155 0.57899 RFO step: Lambda=-1.65127467D-08. 1 2 0.00084813 0.00000038 0.00000026 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.94744 2.92128 2.92248 2.10029 2.86184 2.10010 2.09602 2.09022 2.09337 2.08797 2.09270 2.09008 2.09100 2.56842 2.08490 2.86378 2.08417 2.93109 2.09233 2.09803 2.08809 2.09045 2.08961 1.94474 1.92861 1.87637 1.93653 1.88774 1.88743 1.98701 1.88219 1.90368 1.90583 1.91879 1.86190 1.93912 1.92747 1.94183 1.88152 1.89106 1.88067 1.93075 1.94068 1.94473 1.87929 1.88141 1.88444 2.19344 2.02098 2.06875 2.18800 2.07219 2.02296 1.96500 1.91388 1.91108 1.91587 1.89419 1.86081 1.93382 1.93660 1.93903 1.88038 1.88956 1.88231 1.14659 -3.01903 -1.00339 -2.97516 -0.85759 1.15804 -0.91900 1.19857 -3.06898 -3.08147 1.11475 -0.97289 1.04477 -1.04219 -3.12984 -1.02272 -3.10967 1.08586 -1.06961 3.12625 1.02304 1.09655 -0.99078 -3.09399 -3.11897 1.07689 -1.02632 -2.13717 1.00887 2.04165 -1.09550 0.00455 -3.13260 -3.13785 0.01306 -0.00081 -3.13308 -2.11047 0.02794 2.06394 1.02203 -3.12274 -1.08674 1.07592 -1.01213 -3.10604 -1.06137 3.13376 1.03985 -3.08884 1.10630 -0.98762 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00007 -0.00003 0.00003 0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00007 0.00012 0.00016 0.00005 0.00010 0.00015 0.00004 0.00009 0.00013 -0.00009 -0.00010 -0.00006 -0.00006 -0.00007 -0.00003 -0.00006 -0.00007 -0.00003 -0.00008 -0.00007 -0.00009 -0.00010 -0.00009 -0.00011 -0.00008 -0.00008 -0.00010 0.00035 0.00028 0.00030 0.00024 0.00027 0.00020 -0.00018 -0.00009 -0.00011 -0.00003 0.00150 0.00142 0.00148 0.00142 0.00134 0.00140 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00007 -0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00005 -0.00007 0.00006 -0.00008 0.00003 -0.00009 0.00001 -0.00003 0.00009 0.00004 -0.00001 0.00000 0.00003 -0.00005 0.00000 0.00007 -0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00008 0.00000 -0.00008 0.00001 -0.00006 0.00004 -0.00001 0.00002 0.00014 -0.00008 -0.00008 0.00000 -0.00004 -0.00001 0.00004 -0.00004 0.00003 0.00002 -0.00046 -0.00040 -0.00042 -0.00034 -0.00028 -0.00031 -0.00032 -0.00026 -0.00028 -0.00017 -0.00019 -0.00011 -0.00028 -0.00030 -0.00022 -0.00031 -0.00033 -0.00025 -0.00056 -0.00055 -0.00056 -0.00048 -0.00047 -0.00048 -0.00052 -0.00051 -0.00052 -0.00049 -0.00060 -0.00050 -0.00061 -0.00056 -0.00068 -0.00003 0.00009 0.00008 0.00020 0.00022 0.00013 0.00023 0.00011 0.00002 0.00012 -0.00027 -0.00019 -0.00024 -0.00024 -0.00016 -0.00020 -0.00015 -0.00007 -0.00012 0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00009 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00006 -0.00007 0.00002 -0.00013 0.00004 -0.00004 0.00013 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00010 -0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00008 -0.00001 -0.00007 -0.00005 -0.00007 0.00011 -0.00004 0.00005 0.00016 -0.00014 -0.00006 0.00003 -0.00007 -0.00002 0.00001 -0.00003 0.00006 0.00005 -0.00039 -0.00028 -0.00026 -0.00029 -0.00018 -0.00016 -0.00028 -0.00017 -0.00015 -0.00026 -0.00029 -0.00017 -0.00034 -0.00037 -0.00026 -0.00037 -0.00040 -0.00028 -0.00064 -0.00063 -0.00065 -0.00057 -0.00056 -0.00059 -0.00060 -0.00059 -0.00062 -0.00015 -0.00032 -0.00020 -0.00038 -0.00030 -0.00047 -0.00021 -0.00001 -0.00003 0.00018 0.00172 0.00156 0.00171 0.00153 0.00136 0.00152 -0.00031 -0.00022 -0.00027 -0.00025 -0.00015 -0.00021 -0.00017 -0.00008 -0.00013 2.94748 2.92130 2.92250 2.10028 2.86182 2.10006 2.09601 2.09019 2.09337 2.08796 2.09270 2.09006 2.09098 2.56843 2.08491 2.86388 2.08415 2.93112 2.09232 2.09799 2.08808 2.09043 2.08959 1.94474 1.92864 1.87632 1.93660 1.88767 1.88745 1.98688 1.88223 1.90364 1.90596 1.91879 1.86192 1.93913 1.92749 1.94177 1.88153 1.89115 1.88060 1.93074 1.94070 1.94471 1.87928 1.88141 1.88446 2.19352 2.02097 2.06869 2.18796 2.07212 2.02307 1.96496 1.91393 1.91125 1.91573 1.89413 1.86083 1.93376 1.93658 1.93905 1.88035 1.88962 1.88235 1.14620 -3.01931 -1.00365 -2.97545 -0.85777 1.15788 -0.91928 1.19840 -3.06913 -3.08173 1.11446 -0.97307 1.04442 -1.04257 -3.13009 -1.02308 -3.11007 1.08559 -1.07025 3.12562 1.02239 1.09597 -0.99134 -3.09458 -3.11957 1.07630 -1.02694 -2.13731 1.00855 2.04145 -1.09588 0.00426 -3.13307 -3.13805 0.01306 -0.00083 -3.13291 -2.10875 0.02950 2.06565 1.02356 -3.12137 -1.08522 1.07561 -1.01234 -3.10631 -1.06162 3.13361 1.03964 -3.08901 1.10622 -0.98775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003075 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.527848e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 2 3 4 9 5 10 11 12 13 14 15 16 17 6 18 7 19 8 20 21 22 23 24 1.5597 1.5459 1.5465 1.1114 1.5144 1.1113 1.1092 1.1061 1.1078 1.1049 1.1074 1.106 1.1065 1.3591 1.1033 1.5154 1.1029 1.5511 1.1072 1.1102 1.105 1.1062 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 10 1 1 1 12 12 13 1 1 1 15 15 16 2 2 6 5 5 7 6 6 6 8 8 20 7 7 7 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 9 4 9 9 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 6 18 18 7 19 19 8 20 21 20 21 21 22 23 24 23 24 24 111.4254 110.5014 107.5082 110.9552 108.1595 108.142 113.8472 107.8417 109.073 109.196 109.9388 106.6792 111.1036 110.4357 111.2585 107.8033 108.3495 107.7546 110.6236 111.193 111.4247 107.6751 107.7967 107.9706 125.675 115.7937 118.5308 125.3633 118.7279 115.9068 112.5862 109.657 109.497 109.7713 108.529 106.6163 110.7999 110.9589 111.0983 107.7377 108.264 107.8483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 3 3 3 9 9 9 1 1 10 10 11 11 2 2 18 18 5 5 5 19 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 10 11 5 10 11 5 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 6 18 6 18 6 18 7 19 7 19 8 20 21 8 20 21 22 23 24 22 23 24 22 23 65.6947 -172.9776 -57.4901 -170.4642 -49.1365 66.351 -52.655 68.6727 -175.8398 -176.5554 63.8707 -55.7427 59.8608 -59.7131 -179.3265 -58.5973 -178.1712 62.2154 -61.2842 179.121 58.6157 62.8275 -56.7673 -177.2726 -178.7039 61.7013 -58.804 -122.4506 57.8039 116.9781 -62.7673 0.2609 -179.4845 -179.7855 0.7485 -0.0464 -179.5123 -120.9213 1.601 118.255 58.5581 -178.9196 -62.2656 61.6459 -57.9905 -177.9632 -60.8121 179.5515 59.5789 -176.9774 63.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 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AuxInfo=1/0/N:8,3,4,7,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:24CCCCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s7;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559718 0.000000 1.545873 2.565924 0.000000 1.546509 2.552256 2.547827 0.000000 2.576072 1.514418 3.136565 3.916392 0.000000 3.684306 2.557637 3.838099 5.004431 1.359147 0.000000 4.975396 3.976458 4.998545 6.390939 2.555001 1.515450 0.000000 5.681854 4.941648 5.274144 7.136676 3.648005 2.551071 1.551065 0.000000 1.111427 2.170488 2.167013 2.167338 2.746397 4.000402 5.078832 5.847736 0.000000 2.174839 1.111325 3.505360 2.678599 2.152964 3.242519 4.568984 5.737349 2.533834 0.000000 2.189427 1.109164 2.780771 2.837124 2.160867 2.686005 4.201055 5.020207 3.087171 1.781251 0.000000 2.201019 3.533223 1.106098 2.808941 4.115804 4.872543 5.932738 6.103647 2.508178 4.352438 3.814284 0.000000 2.193787 2.849591 1.107765 2.798231 3.574648 4.023059 5.278360 5.451017 3.094877 3.807339 2.611749 1.788817 0.000000 2.202077 2.795833 1.104908 3.516830 2.788155 3.265227 4.197668 4.313498 2.533588 3.834103 3.086469 1.792697 1.787301 0.000000 2.196476 2.813887 2.826475 1.107410 4.269655 5.150401 6.620505 7.293777 3.096597 3.010234 2.648497 3.199930 2.623356 3.834011 0.000000 2.202656 3.524709 2.786001 1.106024 4.757223 5.855595 7.174314 7.801066 2.530106 3.713984 3.844420 2.591940 3.121954 3.812639 1.787010 0.000000 2.205948 2.804059 3.519021 1.106510 4.170002 5.353918 6.719309 7.655633 2.514879 2.467128 3.216953 3.816461 3.828212 4.377963 1.788788 1.789645 0.000000 2.898759 2.228174 3.564890 4.272363 1.103282 2.120601 2.776015 3.920182 2.618956 2.589059 3.126537 4.364346 4.253455 3.138748 4.856428 4.988849 4.408726 0.000000 3.959774 2.784933 3.963188 5.100639 2.122416 1.102895 2.230123 2.876932 4.534112 3.514375 2.448386 5.046836 3.836389 3.524125 5.006078 5.992379 5.524678 3.096424 0.000000 5.043572 4.189643 5.195200 6.504016 2.675498 2.156707 1.107215 2.189425 4.901840 4.672181 4.673799 6.028132 5.684007 4.370385 6.907645 7.222087 6.751273 2.430967 3.123404 0.000000 5.775703 4.579424 5.927603 7.097198 3.250378 2.156915 1.110227 2.175518 5.925806 5.005240 4.695328 6.913186 6.116478 5.205754 7.255251 7.964614 7.325442 3.516199 2.592277 1.778081 0.000000 5.282973 4.842533 4.670003 6.771368 3.640487 2.833738 2.200903 1.104969 5.388823 5.745469 5.005003 5.368929 4.936876 3.621725 6.993545 7.305395 7.389418 3.824067 3.236726 2.544783 3.101553 0.000000 5.952236 5.148919 5.439024 7.305325 4.056194 2.808464 2.203864 1.106220 6.307391 5.986780 4.984340 6.315091 5.389316 4.566279 7.295137 8.003805 7.881189 4.575054 2.690140 3.113495 2.547353 1.785910 0.000000 6.688286 5.945369 6.299483 8.169305 4.570493 3.509133 2.205294 1.105773 6.757927 6.676473 6.078036 7.077471 6.525738 5.298914 8.370379 8.818259 8.651647 4.680797 3.887789 2.541788 2.505036 1.791517 1.787817 0.000000 4.5699278 0.7519942 0.6819402 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3102 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.62D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.698850438518 -313.789686217551 -0.090835779033 -313.970720300404 -0.181034082853 -313.970926058166 -0.000205757762 -313.971749828586 -0.000823770420 -313.971778826528 -0.000028997941 -313.971790584953 -0.000011758425 -313.971991347457 -0.000200762505 -313.971991539848 -0.000000192390 -313.971991561063 -0.000000021216 -313.971991577325 -0.000000016262 -313.971991577553 -0.000000000228 -313.971991577683 -0.000000000130 -313.971991577688 -0.000000000005 -313.971991577693 -0.000000000004 -313.971991578 15 3.125947178171e+02 -1.477969125032e+03 4.761141952443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21063531. IVT= 57574 IEndB= 57574 NGot= 983040000 MDV= 962957471 LenX= 962957471 LenY= 962944486 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13298946e-02 -1.94205170e-02 5.23726784e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000156845 -0.005231854 -0.005532982 0.000074876 0.001889097 0.005168661 0.001034035 -0.007187254 0.004305727 0.000139092 0.004431607 0.002877325 0.011472583 0.004952057 -0.003466328 -0.008976060 0.002525175 -0.000900648 0.000813647 0.006129672 -0.000705404 -0.006905234 -0.007583445 0.000289141 -0.000887648 0.000503788 0.008224469 0.005323520 0.007492996 0.003267194 -0.000534529 -0.000951272 -0.006852452 0.005421225 -0.005480181 0.000624889 -0.001422104 0.000962931 -0.006941198 -0.006732686 -0.000126863 0.000712773 0.000095553 0.000087473 -0.007321486 0.004437915 -0.004966508 0.001562692 0.004259655 0.006870665 0.001566735 -0.001471515 0.000194995 0.009921018 0.002598408 -0.000218811 -0.008865331 -0.000466062 0.003165405 0.005994022 -0.006406304 0.002190573 -0.004146618 0.004278543 -0.002187592 0.003548756 0.001273448 -0.004127397 -0.005224004 -0.007577202 -0.003335258 0.001893050 0.011472583 0.004674721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -313.978264961990 -313.978313521576 -0.000048559585 -313.978425562446 -0.000112040870 -313.978425652600 -0.000000090154 -313.978425697658 -0.000000045058 -313.978425706825 -0.000000009167 -313.978425707661 -0.000000000836 -313.978425707757 -0.000000000097 -313.978425707759 -0.000000000001 -313.978425708 9 3.121146087909e+02 -1.459604374498e+03 4.672098594913e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21059557. IVT= 57574 IEndB= 57574 NGot= 983040000 MDV= 962957471 LenX= 962957471 LenY= 962944486 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.896946 -9.891974 -9.889919 -9.889412 -9.887245 -9.880200 -9.876321 -9.871829 -0.731957 -0.706891 -0.660135 -0.604780 -0.600284 -0.540713 -0.492525 -0.484538 -0.409271 -0.397404 -0.385981 -0.376945 -0.369714 -0.343734 -0.332344 -0.326415 -0.314375 -0.306540 -0.296335 -0.286690 -0.283564 -0.271935 -0.269138 -0.202366 -0.008186 0.088984 0.105701 0.109695 0.116411 0.119781 0.124394 0.136109 0.149637 0.157224 0.159335 0.165333 0.172882 0.180003 0.182903 0.191124 0.192325 0.198705 0.208839 0.211790 0.225787 0.235093 0.256506 0.264557 0.274312 0.287737 0.294497 0.304752 0.312869 0.330950 0.337799 0.341571 0.350089 0.369478 0.376310 0.398405 0.403919 0.417599 0.445186 0.452293 0.479659 0.486123 0.496062 0.522046 0.556639 0.609898 0.612723 0.655453 0.734798 0.843558 0.848963 0.924706 0.937415 0.967494 0.982191 0.995191 1.042591 1.053793 1.058458 1.077930 1.091287 1.103752 1.127045 1.136611 1.140336 1.157744 1.212648 1.252673 1.304628 1.345183 1.373383 1.407929 22.414827 22.519727 22.567430 22.642576 22.645477 22.659906 22.677285 22.741751 15.960438 15.958521 15.955712 15.957529 15.957465 15.958052 15.957153 15.957216 1.371668 1.387322 1.431339 1.341459 1.437616 1.419515 1.295895 1.128938 0.961105 1.013641 0.972289 0.969068 1.032881 1.062334 1.111213 1.070791 1.113994 1.116874 1.155265 1.103677 1.235282 1.111834 1.359413 1.191805 1.370525 0.952641 1.006452 1.004040 1.037118 1.033869 1.007843 1.103645 1.055227 0.976180 0.952855 1.217656 1.064489 0.977976 1.014820 1.030576 1.212791 1.062541 1.184841 0.952048 1.463469 1.357020 1.230422 1.275121 1.349725 1.349403 1.452731 1.260333 1.512621 1.325876 1.284390 1.339896 1.712883 1.590322 1.675946 1.400448 1.680057 1.865733 2.369913 2.171157 2.002122 2.410080 2.228157 1.792216 1.701395 2.145102 2.145512 2.409091 2.193424 3.071704 2.959828 3.049241 2.987346 3.167703 2.871621 3.066055 2.676021 2.780297 2.672477 2.507457 2.583434 2.687084 2.602528 2.588449 2.588245 2.606395 2.635692 2.566254 2.650707 2.760023 2.780398 2.742722 57.404703 57.415186 57.405278 57.394726 57.396998 57.382129 57.372738 57.395002 3.121146087909D+02 PT585.300S 2017-09-21T07:38:57.000+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 C C C C C C C C H H H H H H H H H H H H H H H H -0.023263 -0.479186 -0.710932 -0.717482 -0.185082 -0.190844 -0.453735 -0.675280 0.202346 0.203389 0.202135 0.206774 0.205887 0.235999 0.210025 0.215718 0.214088 0.236574 0.231538 0.213512 0.204761 0.221623 0.217432 0.214001 0.00000 -9.88020 -9.87632 -9.87183 -0.73196 -0.70689 -0.66014 -0.60478 -0.60028 -0.54071 -0.49252 -0.48454 -0.40927 -0.39740 -0.38598 -0.37695 -0.36971 -0.34373 -0.33234 -0.32642 -0.31438 -0.30654 -0.29634 -0.28669 -0.28356 -0.27194 -0.26914 -0.20237 -0.00819 0.08898 0.10570 0.10969 0.11641 0.11978 0.12439 0.13611 0.14964 0.15722 0.15934 0.16533 0.17288 0.18000 0.18290 0.19112 0.19233 0.19870 0.20884 0.21179 0.22579 0.23509 0.25651 0.26456 0.27431 0.28774 0.29450 0.30475 0.31287 0.33095 0.33780 0.34157 0.35009 0.36948 0.37631 0.39840 0.40392 0.41760 0.44519 0.45229 0.47966 0.48612 0.49606 0.52205 0.55664 0.60990 0.61272 0.65545 0.73480 0.84356 0.84896 0.92471 0.93741 0.96749 0.98219 0.99519 1.04259 1.05379 1.05846 1.07793 1.09129 1.10375 1.12705 1.13661 1.14034 1.15774 1.21265 1.25267 1.30463 1.34518 1.37338 1.40793 22.41483 22.51973 22.56743 22.64258 22.64548 22.65991 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0.15104 -0.25058 -0.33855 -0.26684 0.25425 0.21983 -0.02574 0.16340 0.56410 0.07748 0.42809 0.11786 -0.26537 -0.12403 0.18180 0.34529 -0.12456 0.43586 -0.42850 -0.31878 -0.11391 0.58851 0.04066 0.49289 1.17030 -0.18110 -0.38593 -0.00097 0.25694 -0.47616 0.64262 0.36294 -0.94159 -0.37948 0.10957 -0.17217 -0.53699 0.40518 -0.01752 0.16207 0.02550 1.91418 0.59845 0.66202 -1.01092 -1.01205 0.50769 0.33397 -0.16156 -0.35468 0.30673 0.17438 0.01989 -0.07603 0.02369 -0.09186 0.07466 0.03503 0.06206 -0.00939 -0.00302 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17438 0.81421 0.72741 0.53467 0.84756 0.84924 0.89774 0.00386 0.02129 0.15076 1.17431 0.81418 0.72656 0.65207 0.86915 0.89207 0.90125 0.08726 0.16171 0.17517 1.17427 0.81433 0.72536 0.68993 0.92135 0.87073 0.90807 0.22865 0.14589 0.21878 1.17427 0.81431 0.72530 0.69422 0.87568 0.91279 0.90956 0.15269 0.22711 0.22297 1.17448 0.81408 0.75634 0.47497 0.90361 0.75967 0.91052 0.02354 0.25148 0.12107 1.17449 0.81412 0.75709 0.47774 0.90218 0.75904 0.91072 0.01314 0.24337 0.12420 1.17429 0.81428 0.72661 0.63627 0.87799 0.87395 0.91210 0.11938 0.11966 0.18298 1.17428 0.81440 0.72701 0.67554 0.90841 0.87047 0.91544 0.21169 0.14966 0.22299 0.51697 0.28919 0.51070 0.29293 0.51246 0.28962 0.51157 0.28111 0.50985 0.29071 0.51045 0.25758 0.51026 0.28325 0.51111 0.27583 0.51152 0.27711 0.51567 0.26128 0.51564 0.26472 0.51394 0.28002 0.51087 0.28663 0.51043 0.26903 0.51105 0.27843 0.51125 0.27446 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.021131 -0.453725 -0.697362 -0.708898 -0.189756 -0.176091 -0.437492 -0.669896 0.193844 0.196366 0.197917 0.207317 0.199433 0.231967 0.206489 0.213064 0.211379 0.223052 0.219637 0.206042 0.202501 0.220534 0.210515 0.214293 0.00000 -1.52312864e-02 -4.14373310e-03 3.78075737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0387 -0.0105 0.0961 0.1041 -51.1171 -54.5717 -50.8575 0.3351 0.3837 0.2303 1.0650 -2.3896 1.3247 0.3351 0.3837 0.2303 -13.6307 9.9607 -0.9244 2.2073 3.7738 2.1410 -2.4614 3.8710 2.0491 0.0266 -1957.0503 -347.9666 -123.8286 -28.7456 11.0785 -10.1456 -4.5572 3.9178 0.8094 -383.0893 -345.6233 -80.3407 -4.2183 4.9692 -5.8675 0 -313.9784257 6.886E-9 1.187E-5 0.7917884,-1.7766333,0.9848449,0.249174,0.2852826,0.1712043 C01 [X(C8H16)] -0.0152313 -0.0041437 0.0378076 @ 0.000011471 -0.000003029 0.000005487 -0.000011347 0.000050750 0.000006879 0.000004482 -0.000027418 0.000008207 0.000011571 0.000002778 0.000006481 0.000025090 -0.000012181 -0.000011099 -0.000000287 -0.000003341 -0.000014452 -0.000001323 0.000039856 0.000011845 -0.000023103 -0.000017998 0.000004204 -0.000003748 -0.000007344 -0.000005897 -0.000000908 -0.000010563 -0.000005941 0.000002206 -0.000002339 0.000008157 -0.000003038 0.000007821 -0.000015045 -0.000006130 0.000000009 -0.000000564 0.000000296 0.000008601 -0.000010777 0.000000090 -0.000000098 0.000003324 -0.000005282 0.000005561 -0.000005408 -0.000004272 -0.000004498 -0.000001862 -0.000001611 -0.000016151 0.000004369 0.000010213 0.000006143 0.000009424 -0.000010256 -0.000010451 -0.000003669 -0.000009252 -0.000017640 0.000009168 0.000004237 0.000005108 -0.000008109 0.000004341 0.000005954 0.000007107 0.000006560 0.000000471 -0.000001827 96.0856 AuxInfo=1/0/N:8,3,4,7,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:24CCCCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s7;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000175694 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,3,4,7,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:24CCCCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s7;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3961.inp" -scrdir="/scratch/" chk=000175694-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 000175694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000142 0.000027 0.017012 0.005957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.536765e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.3014782620 112 256 112 32 32 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 24 24 24 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 96.0856 AuxInfo=1/0/N:8,3,4,7,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:24CCCCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s7;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559719 0.000000 1.545872 2.565924 0.000000 1.546509 2.552256 2.547827 0.000000 2.576071 1.514417 3.136565 3.916391 0.000000 3.684306 2.557637 3.838098 5.004431 1.359147 0.000000 4.975397 3.976458 4.998545 6.390939 2.555002 1.515450 0.000000 5.681853 4.941647 5.274144 7.136675 3.648005 2.551072 1.551065 0.000000 1.111426 2.170488 2.167012 2.167338 2.746396 4.000401 5.078832 5.847735 0.000000 2.174840 1.111326 3.505360 2.678599 2.152965 3.242519 4.568985 5.737349 2.533834 0.000000 2.189428 1.109165 2.780771 2.837123 2.160867 2.686005 4.201055 5.020207 3.087171 1.781252 0.000000 2.201019 3.533223 1.106098 2.808942 4.115804 4.872543 5.932739 6.103647 2.508178 4.352439 3.814285 0.000000 2.193787 2.849592 1.107765 2.798232 3.574648 4.023059 5.278360 5.451016 3.094877 3.807340 2.611750 1.788817 0.000000 2.202076 2.795833 1.104909 3.516830 2.788154 3.265226 4.197668 4.313497 2.533587 3.834103 3.086469 1.792698 1.787301 0.000000 2.196477 2.813888 2.826475 1.107410 4.269655 5.150400 6.620505 7.293777 3.096597 3.010234 2.648497 3.199930 2.623356 3.834011 0.000000 2.202656 3.524710 2.786001 1.106025 4.757223 5.855596 7.174315 7.801066 2.530107 3.713984 3.844420 2.591940 3.121954 3.812639 1.787011 0.000000 2.205949 2.804060 3.519021 1.106511 4.170002 5.353919 6.719309 7.655633 2.514879 2.467128 3.216953 3.816462 3.828212 4.377963 1.788789 1.789645 0.000000 2.898760 2.228174 3.564891 4.272363 1.103282 2.120601 2.776016 3.920181 2.618956 2.589060 3.126538 4.364347 4.253456 3.138748 4.856429 4.988850 4.408727 0.000000 3.959774 2.784932 3.963188 5.100638 2.122416 1.102895 2.230123 2.876933 4.534111 3.514375 2.448386 5.046836 3.836389 3.524124 5.006078 5.992379 5.524679 3.096424 0.000000 5.043572 4.189643 5.195200 6.504016 2.675499 2.156708 1.107216 2.189425 4.901840 4.672182 4.673800 6.028132 5.684007 4.370385 6.907645 7.222088 6.751274 2.430967 3.123404 0.000000 5.775703 4.579423 5.927603 7.097197 3.250378 2.156915 1.110227 2.175518 5.925805 5.005240 4.695328 6.913186 6.116478 5.205753 7.255251 7.964615 7.325442 3.516198 2.592276 1.778081 0.000000 5.282973 4.842533 4.670004 6.771368 3.640487 2.833738 2.200903 1.104968 5.388822 5.745470 5.005004 5.368930 4.936876 3.621724 6.993545 7.305396 7.389419 3.824067 3.236727 2.544783 3.101553 0.000000 5.952236 5.148919 5.439025 7.305325 4.056195 2.808464 2.203864 1.106221 6.307391 5.986781 4.984341 6.315092 5.389316 4.566279 7.295137 8.003806 7.881190 4.575055 2.690140 3.113495 2.547352 1.785911 0.000000 6.688285 5.945368 6.299483 8.169304 4.570492 3.509133 2.205293 1.105772 6.757926 6.676473 6.078036 7.077471 6.525737 5.298913 8.370378 8.818259 8.651647 4.680796 3.887789 2.541788 2.505035 1.791516 1.787816 0.000000 C8H16 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 96.0856 AuxInfo=1/0/N:8,3,4,7,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:24CCCCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s7;s1;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.5699276 0.7519943 0.6819402 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= 3240 NPrTT= 15792 LenC2= 3102 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.62D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.725064295510 -313.809598567903 -0.084534272393 -313.977335591057 -0.167737023155 -313.977424899533 -0.000089308476 -313.978294705686 -0.000869806153 -313.978316083986 -0.000021378300 -313.978326755572 -0.000010671586 -313.978415100365 -0.000088344793 -313.978415188844 -0.000000088479 -313.978415206635 -0.000000017791 -313.978415216357 -0.000000009722 -313.978415217731 -0.000000001373 -313.978415217786 -0.000000000055 -313.978415217787 -0.000000000001 -313.978415218 14 3.121146558435e+02 -1.459604454246e+03 4.672099049225e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21059749. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21060571. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 1.26D+02 8.04D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 2.48D+01 1.85D+00. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 5.06D-02 2.20D-02. 72 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 3.92D-06 1.92D-04. 22 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 7.81D-11 8.47D-07. 3 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 1.82D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 313 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.717 -4.036 75.478 -4.342 1.310 74.695 166.445 -8.020 113.144 -17.232 4.708 131.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.900S 2017-09-21T07:41:30.000+02:00 -9.89695 -9.89197 -9.88992 -9.88941 -9.88725 -9.88020 -9.87632 -9.87182 -0.73196 -0.70689 -0.66013 -0.60478 -0.60028 -0.54071 -0.49253 -0.48454 -0.40927 -0.39740 -0.38598 -0.37694 -0.36971 -0.34373 -0.33234 -0.32641 -0.31437 -0.30654 -0.29633 -0.28669 -0.28356 -0.27194 -0.26914 -0.20237 -0.00819 0.08898 0.10570 0.10969 0.11641 0.11978 0.12439 0.13611 0.14964 0.15723 0.15934 0.16533 0.17288 0.18000 0.18291 0.19112 0.19233 0.19870 0.20884 0.21179 0.22579 0.23509 0.25651 0.26456 0.27431 0.28774 0.29450 0.30475 0.31287 0.33095 0.33780 0.34157 0.35010 0.36948 0.37632 0.39841 0.40392 0.41760 0.44519 0.45229 0.47966 0.48613 0.49606 0.52205 0.55664 0.60990 0.61273 0.65546 0.73480 0.84356 0.84897 0.92471 0.93742 0.96749 0.98219 0.99520 1.04259 1.05379 1.05846 1.07793 1.09129 1.10375 1.12705 1.13661 1.14034 1.15774 1.21265 1.25267 1.30463 1.34518 1.37339 1.40794 22.41483 22.51973 22.56743 22.64258 22.64548 22.65991 22.67728 22.74175 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.021070 -0.453740 -0.697330 -0.708932 -0.189727 -0.176138 -0.437518 -0.669845 0.193835 0.196360 0.197924 0.207302 0.199414 0.231955 0.206491 0.213066 0.211385 0.223046 0.219653 0.206046 0.202509 0.220526 0.210505 0.214283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.172764 -0.059456 -0.058659 -0.077990 0.033319 0.043515 -0.028963 -0.024530 0.00000 -1.54102600e-02 2.76354025e-03 -3.78139442e-02 1.16716598e+02 -4.03632544e+00 7.54781241e+01 -4.34177740e+00 1.30985766e+00 7.46953366e+01 -8.1664 -0.0002 0.0002 0.0006 11.4106 18.0627 41.3439 63.4717 107.9778 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 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 41.2271 63.4262 107.9759 120.9700 187.8389 209.8510 226.0201 241.7448 304.5321 313.8929 394.2616 406.8457 426.1705 518.4235 764.6168 784.2913 836.8089 867.0565 910.3910 916.1186 933.5659 959.0330 975.7986 1008.8767 1055.2738 1067.7705 1105.2948 1125.5961 1168.3764 1174.7859 1216.1372 1242.8483 1263.9928 1287.8229 1295.7230 1323.5085 1329.2800 1339.2510 1374.4419 1384.5902 1391.6265 1451.9320 1463.0805 1465.6943 1471.3610 1475.0652 1479.4455 1484.0695 1486.0977 1685.0187 2947.1806 2955.9943 2961.3663 2965.5615 2968.9453 2976.0695 3011.4881 3021.8128 3056.4701 3057.0742 3063.7042 3066.7996 3068.1493 3073.5136 3075.3415 3080.8356 2.4498 2.7758 2.2437 2.0878 1.5752 1.1523 1.2773 1.1264 2.4138 2.3804 2.3834 2.5740 1.9222 2.3930 1.5285 1.4848 1.8739 1.7852 1.4055 1.3111 1.7840 1.5170 1.1229 2.0883 1.4920 1.7524 2.3910 2.2427 2.1704 1.8242 1.4330 1.1833 1.2073 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