Gaussian 09 GINC-KIMIK2029 CBGUSER 000079261 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23812.inp" -scrdir="/scratch/" chk=000079261.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 000079261 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 5 10 4 7 8 13 5 14 15 6 10 16 17 18 19 20 21 22 23 10 11 24 25 12 26 27 28 29 30 1.2296 1.2298 1.536 1.5309 1.53 1.0967 1.5235 1.0965 1.0967 1.5167 1.5165 1.0952 1.0951 1.095 1.095 1.0954 1.096 1.0939 1.0949 1.5224 1.5268 1.0959 1.0961 1.5225 1.0966 1.0967 1.0946 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 7 7 8 3 3 3 5 5 14 1 1 4 5 5 5 10 10 16 3 3 3 18 18 19 3 3 3 21 21 22 10 10 10 11 11 24 2 2 6 9 9 9 12 12 26 11 11 11 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 8 13 8 13 13 5 14 15 14 15 15 4 6 6 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 6 9 9 12 26 27 26 27 27 28 29 30 29 30 30 111.3998 110.0378 108.151 109.6801 108.8832 108.6253 113.9419 110.8598 109.2449 107.4671 108.7646 106.2576 122.2403 122.2931 115.4652 116.5138 107.6247 107.7778 107.6551 107.5367 109.6239 110.6829 112.1518 110.3858 108.1515 107.6992 107.6061 109.7749 112.7993 111.2853 106.7 107.3606 108.6769 113.9653 107.7736 107.5111 109.6987 109.4155 108.3119 122.2789 122.228 115.4889 112.5799 109.6248 109.6891 109.2105 108.9789 106.5749 110.8833 110.2874 110.9199 108.1631 108.3386 108.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 14 14 15 15 1 1 1 4 4 4 5 5 16 16 17 17 11 11 24 24 25 25 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 6 1 6 1 6 10 16 17 10 16 17 2 9 2 9 2 9 2 6 2 6 2 6 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 -58.1079 -179.4835 63.7497 63.7586 -57.617 -174.3838 -177.7304 60.8939 -55.8729 -56.6884 64.1906 -175.8302 -178.7619 -57.8829 62.0963 62.499 -176.622 -56.6428 168.4552 -72.7041 49.746 -68.6619 50.1787 172.6289 50.2362 169.0769 -68.473 -63.2189 117.2 60.0217 -119.5595 174.6587 -4.9224 1.9593 -118.9792 122.8618 -178.4598 60.6016 -57.5574 -0.0006 179.2712 120.9218 -59.8065 -121.031 58.2408 -3.7958 176.932 118.1996 -61.0726 -125.2421 55.4857 -177.131 61.0921 -55.6042 61.9408 -59.8361 -176.5324 -56.7466 -178.5235 64.7802 -60.0645 -179.8493 60.3574 61.947 -57.8378 -177.631 178.0056 58.2209 -61.5724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5369 LenP2D= 17894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.60D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00228 0.00260 0.00356 0.00379 0.00440 0.00462 0.00565 0.00821 0.02355 0.02727 0.03612 0.03674 0.03824 0.04468 0.04742 0.04868 0.04990 0.05073 0.05262 0.05323 0.05428 0.05544 0.05550 0.05565 0.05637 0.05862 0.06195 0.08322 0.08669 0.09457 0.09827 0.12167 0.13013 0.13232 0.13357 0.15111 0.15721 0.15928 0.15981 0.16000 0.16009 0.16026 0.16065 0.16194 0.17645 0.17937 0.21477 0.21898 0.22593 0.23644 0.24388 0.25326 0.26591 0.27358 0.28679 0.29424 0.29527 0.29942 0.30109 0.30320 0.30654 0.33336 0.33876 0.34001 0.34045 0.34052 0.34071 0.34092 0.34167 0.34174 0.34230 0.34245 0.34271 0.34284 0.34298 0.34302 0.34481 0.34548 0.34708 0.35940 0.37231 0.85385 0.89958 RFO step: Lambda=-3.17378788D-08. 1 2 0.00060292 0.00000030 0.00000016 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 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.38478 2.38205 2.97362 2.92502 2.92188 2.09788 2.87947 2.08910 2.09274 2.92701 2.91688 2.09332 2.07923 2.09209 2.08762 2.08979 2.08894 2.08909 2.08849 2.87276 2.90926 2.10192 2.10029 2.91615 2.09033 2.09066 2.09156 2.08846 2.09067 1.98210 1.94852 1.82047 1.94454 1.87646 1.88336 2.00261 1.88576 1.89234 1.86508 1.91595 1.89972 2.11826 2.10318 2.06171 1.95516 1.85802 1.93097 1.90327 1.90767 1.90765 1.94500 1.95893 1.91648 1.88937 1.87593 1.87491 1.92509 1.94135 1.94806 1.87896 1.89029 1.87767 1.99934 1.87780 1.86466 1.93079 1.95232 1.82921 2.09540 2.15265 2.03486 1.95602 1.90856 1.90302 1.92481 1.92107 1.84707 1.94176 1.93869 1.94239 1.87907 1.87885 1.88018 -1.26471 2.94013 0.88387 0.95160 -1.12675 3.10017 2.98088 0.90253 -1.15373 -0.91851 1.20395 -2.99508 -3.13690 -1.01444 1.06972 1.08607 -3.07465 -0.99050 2.99467 -1.20489 0.89243 -1.05199 1.03164 3.12895 1.00407 3.08769 -1.09818 -1.67870 1.47087 0.41118 -2.72244 2.46862 -0.66499 0.93922 -1.13975 3.07255 -2.21027 1.99394 -0.07695 1.77086 -1.34648 -2.46021 0.70564 -0.37570 2.79015 -0.07735 3.03912 2.07715 -1.08956 -2.24973 0.86674 3.10812 0.96821 -1.04377 0.98231 -1.15761 3.11360 -1.04989 3.09337 1.08140 -1.05757 3.13257 1.03769 1.07310 -1.01994 -3.11482 3.10465 1.01161 -1.08327 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 -0.00008 0.00001 0.00007 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00023 -0.00009 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00010 -0.00003 0.00000 -0.00002 0.00007 0.00008 -0.00010 0.00000 0.00004 -0.00006 0.00003 0.00010 -0.00010 0.00000 -0.00003 -0.00007 -0.00007 -0.00010 0.00021 0.00005 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 0.00011 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00009 -0.00002 0.00003 -0.00008 -0.00005 0.00013 -0.00007 -0.00007 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00010 0.00006 0.00008 0.00009 0.00005 0.00007 0.00010 0.00006 0.00008 0.00033 0.00027 0.00037 0.00039 0.00033 0.00043 0.00032 0.00026 0.00036 0.00024 0.00020 0.00022 0.00028 0.00024 0.00026 0.00029 0.00026 0.00027 -0.00083 -0.00063 -0.00087 -0.00067 -0.00084 -0.00064 0.00013 0.00031 0.00033 -0.00007 0.00011 0.00014 -0.00067 -0.00049 -0.00084 -0.00066 -0.00072 -0.00054 0.00044 0.00025 0.00056 0.00038 0.00054 0.00036 0.00049 0.00045 0.00046 0.00033 0.00029 0.00030 0.00042 0.00038 0.00039 0.00025 0.00024 0.00024 0.00029 0.00028 0.00028 0.00028 0.00027 0.00027 -0.00004 -0.00001 -0.00006 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00008 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00007 0.00002 0.00001 -0.00007 0.00019 0.00004 0.00002 -0.00009 -0.00011 -0.00005 0.00010 -0.00004 -0.00006 -0.00003 0.00000 -0.00004 -0.00003 0.00004 0.00007 -0.00002 0.00007 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00003 -0.00010 0.00006 0.00003 0.00006 -0.00003 0.00008 -0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00020 -0.00023 -0.00020 -0.00010 -0.00013 -0.00009 -0.00021 -0.00024 -0.00021 0.00027 0.00024 0.00029 0.00018 0.00015 0.00019 0.00024 0.00021 0.00025 -0.00005 -0.00001 -0.00006 0.00007 0.00011 0.00006 0.00006 0.00010 0.00005 -0.00033 -0.00038 -0.00023 -0.00028 -0.00040 -0.00045 0.00061 0.00067 0.00061 0.00066 0.00072 0.00066 0.00048 0.00023 0.00044 0.00019 0.00052 0.00028 -0.00053 -0.00027 -0.00058 -0.00032 -0.00063 -0.00037 -0.00005 -0.00001 -0.00003 0.00008 0.00011 0.00010 0.00006 0.00010 0.00008 0.00011 0.00012 0.00012 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00013 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00032 -0.00009 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00009 -0.00010 0.00003 -0.00001 0.00000 0.00027 -0.00006 0.00001 -0.00005 -0.00017 -0.00002 0.00020 -0.00014 -0.00006 -0.00006 -0.00007 -0.00011 -0.00013 0.00025 0.00011 -0.00002 0.00002 0.00001 -0.00007 -0.00004 0.00009 0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00007 -0.00002 -0.00008 0.00022 -0.00011 -0.00010 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00010 -0.00017 -0.00012 -0.00001 -0.00007 -0.00002 -0.00011 -0.00017 -0.00012 0.00060 0.00052 0.00065 0.00057 0.00049 0.00062 0.00056 0.00048 0.00061 0.00018 0.00019 0.00016 0.00035 0.00035 0.00032 0.00035 0.00036 0.00033 -0.00116 -0.00100 -0.00110 -0.00095 -0.00124 -0.00109 0.00074 0.00098 0.00095 0.00059 0.00083 0.00080 -0.00019 -0.00026 -0.00040 -0.00047 -0.00019 -0.00026 -0.00009 -0.00002 -0.00002 0.00006 -0.00009 -0.00002 0.00044 0.00044 0.00044 0.00041 0.00040 0.00040 0.00048 0.00048 0.00047 0.00036 0.00036 0.00036 0.00038 0.00038 0.00038 0.00036 0.00036 0.00036 2.38465 2.38205 2.97363 2.92502 2.92187 2.09789 2.87946 2.08912 2.09275 2.92732 2.91679 2.09329 2.07922 2.09212 2.08761 2.08978 2.08894 2.08909 2.08848 2.87281 2.90924 2.10192 2.10032 2.91616 2.09032 2.09067 2.09156 2.08845 2.09067 1.98226 1.94843 1.82037 1.94457 1.87645 1.88336 2.00289 1.88570 1.89235 1.86503 1.91579 1.89970 2.11846 2.10304 2.06165 1.95510 1.85794 1.93086 1.90314 1.90792 1.90776 1.94499 1.95895 1.91649 1.88930 1.87589 1.87500 1.92509 1.94130 1.94805 1.87899 1.89031 1.87768 1.99933 1.87779 1.86471 1.93085 1.95230 1.82913 2.09562 2.15254 2.03476 1.95601 1.90858 1.90303 1.92480 1.92106 1.84706 1.94178 1.93868 1.94235 1.87907 1.87887 1.88021 -1.26481 2.93997 0.88375 0.95159 -1.12682 3.10015 2.98077 0.90236 -1.15386 -0.91792 1.20447 -2.99443 -3.13633 -1.01395 1.07034 1.08663 -3.07418 -0.98988 2.99485 -1.20470 0.89258 -1.05164 1.03199 3.12927 1.00442 3.08805 -1.09785 -1.67986 1.46986 0.41007 -2.72339 2.46738 -0.66608 0.93997 -1.13877 3.07349 -2.20968 1.99477 -0.07615 1.77067 -1.34674 -2.46061 0.70517 -0.37589 2.78988 -0.07744 3.03911 2.07714 -1.08950 -2.24982 0.86673 3.10857 0.96864 -1.04333 0.98271 -1.15721 3.11400 -1.04941 3.09385 1.08187 -1.05721 3.13293 1.03806 1.07348 -1.01957 -3.11444 3.10501 1.01197 -1.08291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.002813 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.116084e-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 R27 R28 R29 1 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 5 10 4 7 8 13 5 14 15 6 10 16 17 18 19 20 21 22 23 10 11 24 25 12 26 27 28 29 30 1.262 1.2605 1.5736 1.5479 1.5462 1.1101 1.5238 1.1055 1.1074 1.5489 1.5435 1.1077 1.1003 1.1071 1.1047 1.1059 1.1054 1.1055 1.1052 1.5202 1.5395 1.1123 1.1114 1.5432 1.1062 1.1063 1.1068 1.1052 1.1063 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 7 7 8 3 3 3 5 5 14 1 1 4 5 5 5 10 10 16 3 3 3 18 18 19 3 3 3 21 21 22 10 10 10 11 11 24 2 2 6 9 9 9 12 12 26 11 11 11 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 8 13 8 13 13 5 14 15 14 15 15 4 6 6 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 6 9 9 12 26 27 26 27 27 28 29 30 29 30 30 113.5661 111.6422 104.3051 111.414 107.5132 107.9089 114.7412 108.0462 108.4229 106.8614 109.7761 108.8461 121.3675 120.5036 118.1273 112.0222 106.4565 110.6365 109.0493 109.3014 109.3001 111.4406 112.2382 109.8063 108.253 107.4826 107.4244 110.2994 111.2309 111.6155 107.6565 108.3055 107.5824 114.5538 107.5899 106.8373 110.6259 111.8598 104.8061 120.0575 123.3379 116.589 112.0717 109.3523 109.0352 110.2834 110.069 105.8293 111.2549 111.0785 111.291 107.6626 107.6503 107.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 14 14 15 15 1 1 1 4 4 4 5 5 16 16 17 17 11 11 24 24 25 25 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 6 1 6 1 6 10 16 17 10 16 17 2 9 2 9 2 9 2 6 2 6 2 6 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 -72.4623 168.4572 50.642 54.5226 -64.5579 177.6269 170.7917 51.7112 -66.104 -52.627 68.9813 -171.6054 -179.7312 -58.1229 61.2904 62.2271 -176.1646 -56.7513 171.582 -69.0349 51.1322 -60.2745 59.1085 179.2757 57.5287 176.9118 -62.921 -96.1826 84.2745 23.5587 -155.9842 141.4418 -38.1011 53.8136 -65.3028 176.0441 -126.6394 114.2443 -4.4089 101.463 -77.1476 -140.9595 40.43 -21.5258 159.8636 -4.4317 174.1288 119.0122 -62.4273 -128.8998 49.6607 178.0824 55.4741 -59.8036 56.2821 -66.3262 178.3961 -60.1544 177.2372 61.9595 -60.5945 179.4831 59.4555 61.484 -58.4385 -178.4661 177.8834 57.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.603289 0.000000 3.097164 5.227422 0.000000 2.414885 4.382878 1.536022 0.000000 1.229551 2.867906 2.565133 1.523547 0.000000 2.409295 2.409142 3.665742 2.570716 1.516682 0.000000 3.622473 5.164157 1.530883 2.533564 3.038593 3.682756 0.000000 2.975653 5.399196 1.529998 2.512119 3.067506 4.455362 2.502416 0.000000 4.382570 2.413913 6.132309 5.140029 3.946512 2.569873 5.798690 6.828393 0.000000 2.868459 1.229808 4.923805 3.947192 2.579423 1.516451 4.778808 5.442299 1.522385 0.000000 5.289781 2.821908 7.418919 6.470872 5.135817 3.930255 7.054394 7.931534 1.526769 2.556733 0.000000 6.733059 4.332946 8.645158 7.674714 6.449457 5.104375 8.190129 9.291588 2.536535 3.907582 1.522474 0.000000 4.096068 6.248762 1.096728 2.147500 3.486373 4.494000 2.152480 2.148379 6.985973 5.857358 8.340465 9.502886 0.000000 2.716887 4.877053 2.181974 1.096461 2.127499 3.264345 3.489618 2.746676 5.782327 4.551990 7.057701 8.281386 2.498278 0.000000 3.274510 4.768586 2.161585 1.096655 2.144476 2.552061 2.798287 3.459043 4.992160 4.062368 6.439556 7.483873 2.441539 1.754463 0.000000 3.081736 3.092329 4.148132 2.799799 2.122682 1.095236 4.384375 5.051505 2.793544 2.122877 4.191215 5.196427 4.799243 3.249183 2.506023 0.000000 3.103818 3.091402 3.549397 2.778691 2.124570 1.095096 3.169006 4.557373 2.779574 2.121232 4.213192 5.230744 4.314354 3.700230 2.530848 1.790082 0.000000 4.192925 5.399269 2.174132 2.761609 3.340632 3.587603 1.095027 3.463367 5.561296 4.775342 6.914466 7.899759 2.511811 3.776303 2.579430 4.146974 2.844389 0.000000 3.141852 4.356306 2.192414 2.842868 2.759085 3.290247 1.094971 2.756290 5.152240 4.102117 6.277415 7.466733 3.080658 3.839005 3.240531 4.193113 2.812703 1.773446 0.000000 4.495285 6.086775 2.170670 3.484822 4.063602 4.760566 1.095406 2.763871 6.783370 5.783083 7.985483 9.108293 2.469917 4.326594 3.771416 5.479252 4.206611 1.768712 1.767616 0.000000 4.013768 6.352091 2.162613 3.457393 4.110531 5.430594 2.810425 1.096039 7.758383 6.408302 8.852617 10.197494 2.416619 3.697034 4.283517 6.056616 5.400553 3.804105 3.190994 2.626873 0.000000 2.454636 4.708346 2.198758 2.895738 2.879862 4.221527 2.707594 1.093877 6.367438 4.940140 7.324414 8.736060 3.076395 3.260158 3.894661 4.982141 4.381947 3.732658 2.507281 3.027519 1.756964 0.000000 3.098167 5.685416 2.180834 2.691022 3.309078 4.798596 3.464684 1.094933 7.223758 5.787820 8.306119 9.693316 2.555576 2.468327 3.691042 5.230276 5.101184 4.317428 3.738357 3.796773 1.765321 1.778353 0.000000 4.792283 3.084039 6.062742 5.253969 4.219556 2.806851 5.482244 6.887032 1.095874 2.130056 2.158683 2.798268 6.874708 6.047388 4.996537 3.158132 2.569423 5.115952 4.850498 6.398822 7.726856 6.461206 7.422232 0.000000 4.779470 3.117727 6.391490 5.221891 4.193719 2.760223 6.219392 7.203486 1.096103 2.126801 2.155240 2.753234 7.140274 5.745658 4.920883 2.534478 3.066508 5.879422 5.729260 7.256710 8.177456 6.874439 7.495628 1.776847 0.000000 5.298333 2.776699 7.449528 6.687434 5.296090 4.248196 6.952679 7.836515 2.158302 2.816093 1.096626 2.149241 8.431631 7.347247 6.769760 4.750111 4.432126 6.910501 6.062139 7.794561 8.687024 7.119678 8.294847 2.487623 3.061961 0.000000 5.229663 2.747806 7.679933 6.627833 5.233132 4.190251 7.511392 8.064327 2.159211 2.775254 1.096746 2.146361 8.614738 7.065292 6.691921 4.346928 4.718418 7.467889 6.744488 8.474882 9.037910 7.438855 8.307812 3.064469 2.517101 1.758305 0.000000 7.073393 4.795423 8.666683 7.815943 6.684520 5.285135 8.040949 9.409282 2.799783 4.236218 2.168896 1.094579 9.490600 8.530784 7.545848 5.448386 5.181439 7.659680 7.335042 8.899198 10.250212 8.880091 9.914697 2.616095 3.106855 2.508165 3.064537 0.000000 7.436886 4.910838 9.536173 8.587602 7.287721 6.023856 9.077551 10.078579 3.482300 4.710918 2.161285 1.094423 10.435204 9.167897 8.469266 6.160043 6.203234 8.851838 8.289574 9.969804 10.979065 9.448255 10.466382 3.790537 3.758176 2.472765 2.471723 1.772769 0.000000 7.020628 4.777171 8.867850 7.765260 6.634378 5.239314 8.533877 9.601134 2.802627 4.209116 2.169367 1.094596 9.656032 8.287372 7.477074 5.099174 5.432404 8.172276 7.913806 9.506845 10.551504 9.139395 9.924984 3.177472 2.569903 3.066808 2.502859 1.774875 1.772647 0.000000 2.3662273 0.3358497 0.3203016 -9.90810 -9.90224 -9.89861 -9.88772 -9.88325 -9.87925 -9.86688 -0.97222 -0.95800 -0.74656 -0.73156 -0.70849 -0.65308 -0.63143 -0.61383 -0.54835 -0.52272 -0.48595 -0.45481 -0.44902 -0.43399 -0.42466 -0.41595 -0.40117 -0.38491 -0.37886 -0.37389 -0.35915 -0.35196 -0.34097 -0.33316 -0.33185 -0.31561 -0.31077 -0.30853 -0.29607 -0.29408 -0.28798 -0.28665 -0.28434 -0.21107 -0.17225 -0.06177 -0.05238 0.05734 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-0.09044 0.23962 0.58449 -0.67291 0.32459 0.88110 -0.58238 -0.33280 -0.46318 -0.22585 0.31964 0.39380 -1.48134 -0.67784 -0.25694 1.28576 -0.92899 -0.11226 0.29746 0.15771 -0.04697 -0.09479 0.24861 -0.06694 0.29189 0.02185 -0.13402 -0.05445 -0.14526 0.10585 -0.02364 0.00941 -0.01955 0.00237 0.01199 -0.09673 -0.02615 -0.12081 -0.00857 -0.02698 -0.02469 -0.00144 -0.00034 0.00017 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85913 0.97970 0.85190 1.35546 1.05182 0.97536 0.41434 0.21560 0.30414 1.13252 0.85914 0.98040 0.85536 1.35465 1.05142 0.97300 0.41605 0.21871 0.30156 1.17432 0.81420 0.72863 0.53292 0.87560 0.88094 0.86345 0.09105 0.04270 0.03828 1.17424 0.81409 0.72624 0.65426 0.88525 0.91643 0.89597 0.09272 0.20957 0.16711 1.17462 0.81381 0.79117 0.34857 0.92476 0.82825 0.70904 0.03904 0.03869 0.12695 1.17416 0.81401 0.72671 0.66466 0.89113 0.92041 0.92158 0.10689 0.20610 0.21636 1.17422 0.81431 0.72602 0.68693 0.91851 0.90549 0.89920 0.22785 0.19100 0.17320 1.17422 0.81431 0.72640 0.68250 0.92163 0.88406 0.91826 0.21564 0.13475 0.23140 1.17423 0.81411 0.72808 0.62384 0.87821 0.90460 0.91720 0.06585 0.17699 0.19789 1.17462 0.81382 0.78993 0.34685 0.92571 0.82648 0.71299 0.04297 0.04562 0.12656 1.17424 0.81429 0.72513 0.58967 0.84877 0.90449 0.92707 0.04316 0.13386 0.20294 1.17421 0.81434 0.72584 0.67300 0.89275 0.90956 0.92133 0.16439 0.19673 0.21766 0.52190 0.26041 0.51235 0.24706 0.51999 0.26554 0.50805 0.23034 0.50829 0.23035 0.51671 0.27738 0.51527 0.25774 0.51441 0.26102 0.51625 0.28127 0.51175 0.23678 0.51563 0.26793 0.51305 0.25999 0.51345 0.26620 0.51645 0.26026 0.51625 0.26082 0.51582 0.27737 0.51534 0.25782 0.51577 0.27746 -0.0324 4.6616 2.2108 5.1594 -68.8563 -81.4659 -71.8228 -0.4565 0.1509 -2.6292 5.1920 -7.4175 2.2255 -0.4565 0.1509 -2.6292 -6.1995 -6.8618 6.4701 -0.8916 -1.2950 3.2195 -1.5038 -6.5842 4.0479 -1.1497 -4069.7251 -475.1195 -284.6130 -65.6893 -28.5260 -14.7891 -4.1001 -13.5109 2.3422 -780.9916 -717.9200 -125.8747 -12.4663 -8.6309 0.0811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.967395 0.000000 3.405334 4.225977 0.000000 2.432335 4.274771 1.573574 0.000000 1.261970 3.386534 2.608631 1.523751 0.000000 2.444592 2.433212 3.464338 2.635569 1.548906 0.000000 4.294921 3.572256 1.547855 2.611433 3.279394 3.447165 0.000000 3.348481 4.384213 1.546193 2.580990 3.067410 4.097932 2.556201 0.000000 3.174170 2.450751 5.310714 4.753667 3.302737 2.606542 5.301381 5.229312 0.000000 3.009284 1.260527 4.166392 3.774689 2.564095 1.543545 3.909662 4.366795 1.520199 0.000000 4.401531 2.875279 6.262676 5.990481 4.622105 3.979769 6.111275 5.919229 1.539512 2.574135 0.000000 5.183388 4.402963 7.539940 7.125139 5.671687 5.162429 7.549936 7.089969 2.556729 3.934227 1.543159 0.000000 4.240816 5.291940 1.110149 2.138185 3.491347 4.414002 2.159278 2.163055 6.390892 5.244323 7.369495 8.628772 0.000000 2.539077 5.235025 2.185422 1.105504 2.126303 3.500574 3.530672 2.837969 5.387192 4.627230 6.633343 7.623427 2.378739 0.000000 3.245454 4.591352 2.191797 1.107430 2.165663 2.760673 2.773075 3.522209 5.223153 4.122132 6.543105 7.715015 2.485157 1.799857 0.000000 2.758983 3.239570 4.388653 3.281567 2.144365 1.107735 4.468649 5.054669 2.731713 2.173874 4.229770 5.181503 5.251254 3.965009 3.237370 0.000000 3.334450 2.570066 3.286195 2.675080 2.193400 1.100282 2.902777 4.238653 3.503299 2.171607 4.736468 6.034042 4.130912 3.696625 2.456981 1.800938 0.000000 4.783627 3.992721 2.207775 2.828927 3.613318 3.551012 1.107087 3.526484 5.732277 4.267614 6.669236 8.114092 2.528751 3.781750 2.535159 4.428887 2.730823 0.000000 4.051872 2.503809 2.215975 2.966876 3.092030 2.914656 1.104719 2.822458 4.429585 3.013879 5.123631 6.604399 3.101095 3.978131 3.224776 3.995103 2.468940 1.792255 0.000000 5.205176 4.228355 2.186050 3.555731 4.293030 4.499597 1.105869 2.810927 6.135964 4.771279 6.764591 8.224993 2.467375 4.339819 3.758023 5.545590 3.955336 1.784429 1.781855 0.000000 4.435102 4.933917 2.190567 3.537607 4.127410 5.020474 2.809613 1.105418 6.059814 5.149015 6.571754 7.779790 2.484461 3.793230 4.358078 6.033125 5.034856 3.827943 3.165155 2.611445 0.000000 2.967213 3.584980 2.202459 2.916802 2.832213 3.658919 2.814608 1.105500 4.322912 3.585505 4.874990 6.045189 3.096155 3.336843 3.885702 4.635746 3.971191 3.834219 2.630143 3.174563 1.784767 0.000000 3.229553 5.192140 2.207059 2.779991 3.273559 4.581081 3.526417 1.105179 5.609361 4.963312 6.356329 7.358702 2.539490 2.595786 3.810746 5.397638 4.877428 4.386332 3.842525 3.827629 1.791868 1.783730 0.000000 3.700280 3.132756 6.011067 5.241709 3.773720 2.857071 5.974476 6.119138 1.112291 2.137799 2.194018 2.789648 7.051615 5.859226 5.538000 2.552794 3.711412 6.236004 5.139287 6.885992 7.003401 5.292675 6.464442 0.000000 2.392701 3.173839 5.084320 4.403521 2.909831 2.748092 5.397824 4.861033 1.111426 2.127222 2.208968 2.838661 6.118977 4.835477 5.018502 2.833748 3.798688 5.905037 4.675012 6.253281 5.774823 4.002648 5.033554 1.761900 0.000000 5.196605 2.748833 6.667874 6.484632 5.193476 4.280010 6.260809 6.461330 2.173084 2.793860 1.106153 2.188242 7.774993 7.250522 6.912850 4.540704 4.837260 6.728479 5.200075 6.864177 7.034904 5.438120 7.037856 2.565285 3.112185 0.000000 4.371696 2.854322 5.893753 5.862995 4.629589 4.238761 5.772575 5.328404 2.169117 2.821761 1.106332 2.185634 6.987547 6.478517 6.541509 4.721504 4.946251 6.481416 4.804107 6.293045 5.861585 4.235928 5.783248 3.099679 2.549290 1.764984 0.000000 5.585421 4.831832 8.093506 7.515307 6.016113 5.342563 8.070381 7.811056 2.831842 4.246017 2.201068 1.106806 9.175869 8.025539 7.986848 5.145879 6.199313 8.512500 7.127659 8.826362 8.570000 6.809972 8.077900 2.609420 3.210552 2.556870 3.112453 0.000000 6.135085 5.006750 8.289730 8.020331 6.613968 6.101998 8.220770 7.729532 3.519539 4.761557 2.197598 1.105163 9.383532 8.537669 8.642336 6.202235 6.911255 8.838935 7.235326 8.796145 8.311445 6.646440 8.033361 3.812683 3.850430 2.534024 2.527831 1.785685 0.000000 4.809502 4.890458 7.455029 6.972063 5.523021 5.302203 7.688441 6.886942 2.823233 4.259629 2.201169 1.106336 8.504702 7.319072 7.656188 5.300109 6.279355 8.310925 6.836553 8.380617 7.620685 5.878579 6.992802 3.135831 2.653672 3.114260 2.557779 1.786492 1.786034 0.000000 1.4914030 0.4496441 0.4233915 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5513 LenP2D= 18524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.64D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.160128078769 -541.291490482609 -0.131362403840 -541.411338356914 -0.119847874304 -540.691143745155 0.720194611759 -541.508415725505 -0.817271980351 -541.562391743832 -0.053976018327 -541.567776279137 -0.005384535305 -541.567853503685 -0.000077224548 -541.567858667074 -0.000005163389 -541.567797846809 0.000060820265 -541.567796434492 0.000001412317 -541.567798277632 -0.000001843141 -541.567798268055 0.000000009577 -541.567798286292 -0.000000018236 -541.567798290369 -0.000000004078 -541.567798290392 -0.000000000022 -541.567798290404 -0.000000000012 -541.567798290 17 5.395373689024e+02 -2.685439600755e+03 8.928790365169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27280993e-02 1.83402083e+00 8.69798888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010705505 -0.034209210 -0.013549058 0.009570436 -0.031096159 -0.018726061 0.003970490 -0.010766041 -0.008234679 0.006871328 0.007038103 0.008692451 -0.001769191 0.019755322 0.010638859 0.001883493 -0.002544764 -0.002053853 -0.001938664 0.006714532 0.001675433 -0.011875100 -0.000752696 -0.004072160 0.001050773 -0.006417394 -0.000892360 0.003263454 0.016166397 0.006293951 -0.000323400 -0.003119154 -0.001903789 0.001173807 0.001034027 -0.000103091 -0.004405138 0.003534785 0.004860481 -0.005467069 -0.005729180 0.003075563 0.002014104 0.006934913 0.003736961 0.000093373 0.008602268 0.007998680 -0.001187819 0.011392834 0.003205795 0.003274924 0.007906153 0.001675472 0.004453072 -0.004494751 -0.003281803 -0.004057334 0.001709081 -0.004599945 -0.006943761 0.001611681 -0.004087837 0.005640617 -0.002867683 0.000190021 -0.000533203 -0.005653243 0.003434570 -0.000877813 0.010148291 -0.000485618 0.000882959 0.006466084 0.008085928 -0.002405061 -0.002927868 -0.005166903 -0.001875108 -0.006168461 0.001161328 0.001261659 0.007491496 -0.002669837 0.006391552 -0.001952100 -0.002046692 0.002568124 0.002192739 0.007148192 0.034209210 0.007898785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.591437687592 -541.591450192577 -0.000012504985 -541.591450097777 0.000000094800 -541.591450273445 -0.000000175668 -541.591450315997 -0.000000042552 -541.591450318765 -0.000000002768 -541.591450318786 -0.000000000020 -541.591450318796 -0.000000000010 -541.591450319 8 5.387920834400e+02 -2.710454067512e+03 9.057273015177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767759 -18.763274 -10.004677 -9.998135 -9.920388 -9.918235 -9.911158 -9.902475 -9.890802 -9.881629 -9.881197 -9.880265 -0.964987 -0.957152 -0.741855 -0.724387 -0.699395 -0.651485 -0.628065 -0.613353 -0.545276 -0.523536 -0.485911 -0.469307 -0.439203 -0.430968 -0.414245 -0.406986 -0.404682 -0.387070 -0.374837 -0.373552 -0.354178 -0.350663 -0.347144 -0.339296 -0.324367 -0.322883 -0.313624 -0.306955 -0.294685 -0.292665 -0.289879 -0.286840 -0.282849 -0.214664 -0.204281 -0.084240 -0.065734 0.075602 0.079789 0.092469 0.102062 0.109995 0.111661 0.122253 0.128738 0.135552 0.137384 0.141410 0.147544 0.155013 0.158200 0.164990 0.169886 0.178293 0.181563 0.185856 0.190010 0.198576 0.204867 0.208860 0.221341 0.225171 0.232673 0.241454 0.253033 0.259514 0.277927 0.281475 0.289203 0.296428 0.307864 0.313828 0.325834 0.331976 0.334227 0.343173 0.346348 0.374067 0.384513 0.390899 0.399845 0.411744 0.421792 0.434513 0.450589 0.459364 0.469983 0.479369 0.491098 0.498247 0.514938 0.539655 0.551171 0.574642 0.582434 0.645870 0.673459 0.724323 0.732283 0.802058 0.803378 0.833289 0.855248 0.878987 0.888425 0.904715 0.930060 0.963541 0.972104 0.980253 1.021616 1.029752 1.046296 1.056278 1.071910 1.081833 1.097516 1.115404 1.121593 1.132948 1.146171 1.160380 1.188873 1.233836 1.247015 1.269013 1.298044 1.308074 1.393782 1.433910 1.649248 1.726468 22.386926 22.471977 22.539625 22.555331 22.615241 22.636106 22.640494 22.654113 22.659624 22.676453 41.515980 41.555697 29.116725 29.116910 15.957245 15.956803 15.953760 15.960786 15.955902 15.955379 15.958729 15.956892 15.957711 15.956667 2.606865 2.666986 1.417878 1.465882 1.443562 1.457358 1.418190 1.349105 1.430133 1.403869 1.568156 1.463670 1.091891 1.146446 1.302811 1.082530 1.256566 1.105788 1.497670 1.248424 1.657321 1.299032 1.384366 1.267148 1.417212 1.213608 1.655480 1.391751 1.253658 1.246181 1.348703 1.311893 1.103392 2.328527 2.290480 2.049915 2.049356 1.205245 1.052154 1.060447 1.134281 1.039361 1.165874 1.083841 1.173783 1.207213 1.173368 1.131531 1.342899 0.975868 1.173392 1.171490 1.273305 0.992485 1.134912 1.264433 1.305741 1.107789 1.225865 1.252195 1.457552 1.369287 1.349919 1.474018 1.354001 1.352580 1.262721 1.310010 1.474326 1.530060 1.566458 1.429015 1.631322 1.532833 1.599457 1.546317 1.960400 1.652818 1.771279 2.390592 1.712304 2.286565 2.653524 2.324609 2.371795 2.364892 2.054663 1.841104 2.236122 2.786193 2.516834 2.034241 2.275834 1.776014 1.920888 1.856634 2.193375 2.303862 2.565650 2.627910 2.623507 2.808054 2.821377 2.704926 2.919730 2.833483 3.058391 2.894266 3.110881 3.062783 2.877054 2.875652 2.862998 2.713618 2.602185 2.663264 2.618910 2.669645 2.613662 2.630690 2.676671 2.725913 2.679534 2.627127 2.650388 2.761952 2.783753 2.691759 2.743517 2.866711 5.053509 5.225560 57.417891 57.416755 57.410307 57.406528 57.378076 57.393885 57.394090 57.397073 57.372987 57.379259 105.846334 105.841585 5.387920834400D+02 PT4011.500S 2017-06-12T10:24:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.139953 -0.142816 -0.042089 -0.535866 0.205093 -0.642018 -0.716735 -0.703182 -0.481001 0.194441 -0.363612 -0.689818 0.217693 0.240590 0.214473 0.261616 0.261361 0.205911 0.226985 0.224573 0.202482 0.251475 0.216437 0.226964 0.220348 0.223294 0.222930 0.206806 0.226847 0.206771 0.00000 -9.91823 -9.91116 -9.90248 -9.89080 -9.88163 -9.88120 -9.88026 -0.96499 -0.95715 -0.74186 -0.72439 -0.69940 -0.65149 -0.62807 -0.61335 -0.54528 -0.52354 -0.48591 -0.46931 -0.43920 -0.43097 -0.41424 -0.40699 -0.40468 -0.38707 -0.37484 -0.37355 -0.35418 -0.35066 -0.34714 -0.33930 -0.32437 -0.32288 -0.31362 -0.30696 -0.29468 -0.29267 -0.28988 -0.28684 -0.28285 -0.21466 -0.20428 -0.08424 -0.06573 0.07560 0.07979 0.09247 0.10206 0.10999 0.11166 0.12225 0.12874 0.13555 0.13738 0.14141 0.14754 0.15501 0.15820 0.16499 0.16989 0.17829 0.18156 0.18586 0.19001 0.19858 0.20487 0.20886 0.22134 0.22517 0.23267 0.24145 0.25303 0.25951 0.27793 0.28148 0.28920 0.29643 0.30786 0.31383 0.32583 0.33198 0.33423 0.34317 0.34635 0.37407 0.38451 0.39090 0.39984 0.41174 0.42179 0.43451 0.45059 0.45936 0.46998 0.47937 0.49110 0.49825 0.51494 0.53965 0.55117 0.57464 0.58243 0.64587 0.67346 0.72432 0.73228 0.80206 0.80338 0.83329 0.85525 0.87899 0.88843 0.90472 0.93006 0.96354 0.97210 0.98025 1.02162 1.02975 1.04630 1.05628 1.07191 1.08183 1.09752 1.11540 1.12159 1.13295 1.14617 1.16038 1.18887 1.23384 1.24701 1.26901 1.29804 1.30807 1.39378 1.43391 1.64925 1.72647 22.38693 22.47198 22.53963 22.55533 22.61524 22.63611 22.64049 22.65411 22.65962 22.67645 41.51598 41.55570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76776 -18.76327 -10.00468 -9.99813 -9.92039 -9.91823 -9.91116 -9.90248 -9.89080 -9.88163 -9.88120 -9.88026 -0.96499 -0.95715 -0.74186 -0.72439 -0.69940 -0.65149 -0.62807 -0.61335 -0.54528 -0.52354 -0.48591 -0.46931 -0.43920 -0.43097 -0.41424 -0.40699 -0.40468 -0.38707 -0.37484 -0.37355 -0.35418 -0.35066 -0.34714 -0.33930 -0.32437 -0.32288 -0.31362 -0.30696 -0.29468 -0.29267 -0.28988 -0.28684 -0.28285 -0.21466 -0.20428 -0.08424 -0.06573 0.07560 0.07979 0.09247 0.10206 0.10999 0.11166 0.12225 0.12874 0.13555 0.13738 0.14141 0.14754 0.15501 0.15820 0.16499 0.16989 0.17829 0.18156 0.18586 0.19001 0.19858 0.20487 0.20886 0.22134 0.22517 0.23267 0.24145 0.25303 0.25951 0.27793 0.28148 0.28920 0.29643 0.30786 0.31383 0.32583 0.33198 0.33423 0.34317 0.34635 0.37407 0.38451 0.39090 0.39984 0.41174 0.42179 0.43451 0.45059 0.45936 0.46998 0.47937 0.49110 0.49825 0.51494 0.53965 0.55117 0.57464 0.58243 0.64587 0.67346 0.72432 0.73228 0.80206 0.80338 0.83329 0.85525 0.87899 0.88843 0.90472 0.93006 0.96354 0.97210 0.98025 1.02162 1.02975 1.04630 1.05628 1.07191 1.08183 1.09752 1.11540 1.12159 1.13295 1.14617 1.16038 1.18887 1.23384 1.24701 1.26901 1.29804 1.30807 1.39378 1.43391 1.64925 1.72647 22.38693 22.47198 22.53963 22.55533 22.61524 22.63611 22.64049 22.65411 22.65962 22.67645 41.51598 41.55570 0.58055 0.00018 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10949 0.04766 0.02825 0.01011 0.02291 0.01939 -0.00152 0.00289 0.01696 -0.02078 -0.01917 -0.02956 0.01246 0.01749 -0.03228 -0.00627 -0.00798 0.00521 0.02190 0.01545 -0.02354 0.01074 0.01258 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0.28819 0.50804 0.22663 0.51048 0.27472 0.51079 0.27635 0.51074 0.26376 0.51039 0.26755 0.50534 0.27431 0.49963 0.21501 0.51223 0.27154 0.51249 0.27249 0.51089 0.28418 0.51121 0.26713 0.51061 0.27624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.206992 -0.210026 -0.039102 -0.527712 0.219382 -0.609016 -0.714744 -0.692413 -0.477776 0.211120 -0.352411 -0.689547 0.207139 0.241380 0.219103 0.248708 0.255279 0.200343 0.265334 0.214798 0.212863 0.225505 0.222062 0.220355 0.285359 0.216232 0.215021 0.204937 0.221667 0.213150 0.00000 -4.18959863e-01 4.82371093e-01 6.20924218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0649 1.2261 1.5782 2.2645 -65.9363 -76.0461 -79.4555 -0.7434 0.7970 8.7523 7.8763 -2.2335 -5.6428 -0.7434 0.7970 8.7523 -12.1742 -85.5254 -12.7546 -3.1723 -25.6401 -2.0665 -6.4477 -28.3458 4.2186 3.4117 -2845.6689 -572.2131 -582.4489 40.3788 35.1667 17.5889 32.1737 56.1605 39.8043 -569.0508 -556.3766 -199.7436 15.8151 19.3404 6.8460 0 -541.5914503 9.61E-9 2.025E-5 5.855858,-1.6605431,-4.1953148,-0.5526867,0.592534,6.5070924 C01 [X(C10H18O2)] -0.4189599 0.4823711 0.6209242 @ -0.000018096 0.000068988 -0.000014760 0.000023899 -0.000006331 -0.000001632 0.000004419 0.000012110 -0.000002657 0.000005482 0.000004655 -0.000032595 -0.000022494 -0.000125751 0.000051781 0.000053343 0.000045813 -0.000029944 -0.000004778 -0.000020680 -0.000014843 0.000001467 -0.000000446 -0.000008422 0.000012980 -0.000001999 -0.000013913 -0.000044117 0.000018345 0.000008671 -0.000008000 0.000000782 0.000002803 0.000004108 -0.000003582 0.000002494 -0.000004185 -0.000000276 0.000002536 -0.000004989 -0.000008380 0.000000391 0.000004804 0.000001175 0.000004527 0.000006007 -0.000007627 -0.000001315 -0.000010583 -0.000003546 0.000013092 0.000004265 0.000010026 0.000001267 0.000001761 0.000009419 0.000003189 -0.000002711 0.000006869 0.000003109 -0.000002130 0.000004620 -0.000003516 -0.000002067 0.000000575 0.000004908 -0.000000223 0.000000807 -0.000001539 -0.000004863 -0.000000557 0.000010676 0.000005518 -0.000004257 0.000010881 0.000003637 -0.000000758 0.000000834 -0.000000806 0.000001771 -0.000001641 0.000000751 -0.000000970 0.000004606 0.000001373 0.000001986 0.000001047 -0.000003772 -0.000002779 -0.000000035 152.1058 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000079261 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20813.inp" -scrdir="/scratch/" chk=000079261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079261 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000065 0.116690 0.031524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.913226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.3432372466 156 360 156 47 47 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.967395 0.000000 3.405335 4.225976 0.000000 2.432335 4.274770 1.573574 0.000000 1.261970 3.386534 2.608631 1.523751 0.000000 2.444592 2.433212 3.464337 2.635568 1.548905 0.000000 4.294922 3.572255 1.547855 2.611433 3.279394 3.447165 0.000000 3.348481 4.384213 1.546193 2.580990 3.067410 4.097933 2.556202 0.000000 3.174170 2.450752 5.310714 4.753667 3.302737 2.606542 5.301381 5.229313 0.000000 3.009284 1.260527 4.166391 3.774688 2.564094 1.543545 3.909661 4.366795 1.520200 0.000000 4.401531 2.875279 6.262676 5.990480 4.622105 3.979770 6.111274 5.919230 1.539512 2.574135 0.000000 5.183388 4.402964 7.539940 7.125138 5.671687 5.162429 7.549935 7.089970 2.556729 3.934227 1.543159 0.000000 4.240817 5.291940 1.110150 2.138185 3.491347 4.414003 2.159279 2.163055 6.390893 5.244324 7.369496 8.628773 0.000000 2.539078 5.235024 2.185421 1.105504 2.126303 3.500573 3.530672 2.837969 5.387193 4.627230 6.633344 7.623427 2.378739 0.000000 3.245455 4.591351 2.191797 1.107430 2.165664 2.760673 2.773075 3.522209 5.223153 4.122132 6.543105 7.715014 2.485157 1.799857 0.000000 2.758982 3.239569 4.388652 3.281566 2.144365 1.107735 4.468648 5.054669 2.731713 2.173873 4.229769 5.181502 5.251254 3.965009 3.237369 0.000000 3.334450 2.570065 3.286195 2.675080 2.193400 1.100282 2.902777 4.238654 3.503299 2.171606 4.736468 6.034042 4.130913 3.696625 2.456981 1.800937 0.000000 4.783627 3.992721 2.207774 2.828927 3.613318 3.551012 1.107087 3.526483 5.732277 4.267613 6.669236 8.114091 2.528752 3.781750 2.535159 4.428887 2.730823 0.000000 4.051873 2.503809 2.215975 2.966875 3.092030 2.914656 1.104719 2.822459 4.429585 3.013879 5.123631 6.604399 3.101096 3.978131 3.224776 3.995102 2.468940 1.792254 0.000000 5.205176 4.228354 2.186049 3.555731 4.293030 4.499597 1.105869 2.810927 6.135964 4.771278 6.764591 8.224992 2.467375 4.339818 3.758023 5.545590 3.955335 1.784428 1.781855 0.000000 4.435103 4.933917 2.190567 3.537607 4.127410 5.020474 2.809613 1.105418 6.059815 5.149015 6.571755 7.779790 2.484461 3.793230 4.358078 6.033124 5.034856 3.827942 3.165155 2.611445 0.000000 2.967214 3.584980 2.202459 2.916802 2.832213 3.658919 2.814608 1.105501 4.322913 3.585505 4.874990 6.045190 3.096156 3.336844 3.885703 4.635746 3.971191 3.834219 2.630144 3.174563 1.784767 0.000000 3.229554 5.192140 2.207059 2.779992 3.273559 4.581081 3.526418 1.105179 5.609362 4.963312 6.356329 7.358702 2.539490 2.595787 3.810746 5.397638 4.877429 4.386332 3.842525 3.827629 1.791868 1.783731 0.000000 3.700279 3.132755 6.011066 5.241708 3.773719 2.857070 5.974475 6.119138 1.112290 2.137798 2.194018 2.789648 7.051615 5.859225 5.537999 2.552794 3.711412 6.236003 5.139286 6.885991 7.003400 5.292675 6.464442 0.000000 2.392700 3.173839 5.084320 4.403520 2.909831 2.748092 5.397823 4.861034 1.111427 2.127222 2.208969 2.838661 6.118977 4.835477 5.018502 2.833747 3.798688 5.905036 4.675011 6.253281 5.774823 4.002648 5.033555 1.761900 0.000000 5.196605 2.748834 6.667873 6.484632 5.193476 4.280010 6.260809 6.461330 2.173084 2.793861 1.106152 2.188241 7.774993 7.250522 6.912850 4.540703 4.837260 6.728479 5.200075 6.864177 7.034904 5.438120 7.037857 2.565285 3.112185 0.000000 4.371695 2.854322 5.893752 5.862994 4.629589 4.238761 5.772574 5.328404 2.169117 2.821761 1.106333 2.185635 6.987547 6.478517 6.541509 4.721503 4.946250 6.481415 4.804107 6.293044 5.861585 4.235927 5.783248 3.099679 2.549290 1.764984 0.000000 5.585421 4.831833 8.093506 7.515307 6.016113 5.342563 8.070381 7.811057 2.831842 4.246018 2.201069 1.106806 9.175870 8.025539 7.986848 5.145879 6.199313 8.512500 7.127660 8.826362 8.570001 6.809973 8.077901 2.609420 3.210552 2.556870 3.112454 0.000000 6.135085 5.006750 8.289729 8.020330 6.613968 6.101998 8.220769 7.729532 3.519539 4.761557 2.197598 1.105164 9.383532 8.537669 8.642336 6.202235 6.911255 8.838935 7.235326 8.796145 8.311446 6.646440 8.033362 3.812684 3.850430 2.534024 2.527831 1.785685 0.000000 4.809501 4.890459 7.455028 6.972062 5.523021 5.302203 7.688441 6.886943 2.823233 4.259629 2.201169 1.106336 8.504703 7.319072 7.656188 5.300108 6.279355 8.310924 6.836553 8.380617 7.620686 5.878579 6.992802 3.135830 2.653672 3.114260 2.557780 1.786492 1.786034 0.000000 C10H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,7,8,11,9,4,6,3,10,5,2,1/E:(2,3)/CRV:9.3,10.3,11.1,12.1/rA:30O1O1CCC3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s3;;s2s6s9;s9;s11;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4914029 0.4496442 0.4233915 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= 5886 NPrTT= 29226 LenC2= 5513 LenP2D= 18524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.64D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.219482851652 -541.342588827603 -0.123105975950 -541.449782820302 -0.107193992699 -540.783129183827 0.666653636476 -541.533911571970 -0.750782388144 -541.586158794606 -0.052247222636 -541.591234671298 -0.005075876692 -541.591314219413 -0.000079548116 -541.591324384475 -0.000010165061 -541.591326678729 -0.000002294255 -541.591456293005 -0.000129614276 -541.591456415322 -0.000000122317 -541.591456358985 0.000000056338 -541.591456458842 -0.000000099857 -541.591456461976 -0.000000003134 -541.591456462039 -0.000000000063 -541.591456462036 0.000000000003 -541.591456462035 0.000000000001 -541.591456462 18 5.387920801697e+02 -2.710453950592e+03 9.057271767132e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931985. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.67D+02 4.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 6.91D+01 2.14D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 5.13D-02 2.31D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.23D-05 3.71D-04. 37 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 9.19D-10 2.69D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 5.24D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.273 1.791 109.349 -1.493 -0.405 98.382 184.606 5.727 216.388 -3.924 -4.939 162.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.900S 2017-06-12T10:29:06.000+02:00 -18.76777 -18.76327 -10.00468 -9.99813 -9.92039 -9.91824 -9.91116 -9.90248 -9.89080 -9.88163 -9.88120 -9.88026 -0.96499 -0.95715 -0.74186 -0.72439 -0.69940 -0.65148 -0.62806 -0.61336 -0.54528 -0.52354 -0.48591 -0.46931 -0.43920 -0.43097 -0.41424 -0.40699 -0.40469 -0.38707 -0.37484 -0.37355 -0.35418 -0.35066 -0.34714 -0.33930 -0.32437 -0.32288 -0.31362 -0.30696 -0.29469 -0.29267 -0.28988 -0.28684 -0.28285 -0.21467 -0.20428 -0.08424 -0.06574 0.07560 0.07979 0.09246 0.10206 0.10999 0.11166 0.12226 0.12874 0.13557 0.13739 0.14142 0.14754 0.15502 0.15819 0.16499 0.16989 0.17829 0.18156 0.18586 0.19001 0.19857 0.20488 0.20886 0.22134 0.22517 0.23267 0.24145 0.25303 0.25951 0.27793 0.28147 0.28920 0.29642 0.30786 0.31383 0.32584 0.33197 0.33423 0.34317 0.34637 0.37406 0.38452 0.39090 0.39983 0.41174 0.42179 0.43450 0.45057 0.45937 0.46997 0.47936 0.49109 0.49824 0.51493 0.53965 0.55115 0.57471 0.58238 0.64589 0.67347 0.72430 0.73227 0.80205 0.80336 0.83329 0.85524 0.87896 0.88843 0.90472 0.93006 0.96353 0.97212 0.98024 1.02162 1.02974 1.04628 1.05628 1.07191 1.08183 1.09752 1.11541 1.12159 1.13295 1.14616 1.16038 1.18887 1.23384 1.24702 1.26901 1.29804 1.30806 1.39378 1.43391 1.64924 1.72644 22.38692 22.47198 22.53962 22.55533 22.61524 22.63611 22.64050 22.65411 22.65962 22.67645 41.51598 41.55569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.206918 -0.210074 -0.039038 -0.527677 0.219182 -0.609066 -0.714672 -0.692396 -0.477821 0.211280 -0.352470 -0.689462 0.207122 0.241403 0.219094 0.248723 0.255251 0.200322 0.265288 0.214770 0.212835 0.225487 0.222069 0.220362 0.285414 0.216248 0.215038 0.204916 0.221650 0.213138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.206918 -0.210074 0.168084 -0.067180 0.219182 -0.105093 -0.034291 -0.032004 0.027955 0.211280 0.078817 -0.049757 0.00000 4.56063227e-01 -2.78921637e-01 -7.12706222e-01 1.33273171e+02 1.79108262e+00 1.09348722e+02 -1.49307574e+00 -4.05248386e-01 9.83821973e+01 -20.7435 -9.3332 -0.0008 0.0003 0.0004 8.9443 12.2109 32.6515 62.8317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6146 32.3242 62.8147 70.8888 89.3009 98.9820 135.5277 178.3128 186.1550 210.2564 234.0678 251.8784 275.4244 327.6031 355.1238 358.2440 402.3021 447.8427 470.7971 537.9974 598.4345 633.6418 727.6478 780.2382 804.7302 824.7587 875.5623 896.7600 904.8835 926.6624 933.1086 957.6296 964.0944 1019.1717 1054.8058 1069.7079 1092.3058 1102.5878 1127.6404 1147.4840 1173.4469 1186.4648 1216.0296 1234.2359 1252.4765 1275.5356 1286.3389 1299.2044 1326.4633 1344.0919 1360.6535 1390.0168 1393.2873 1408.0834 1432.3290 1440.6107 1451.7252 1464.4330 1471.4838 1476.1124 1478.9343 1483.6548 1484.9974 1496.7460 1602.9557 1627.4955 2947.4755 2966.2468 2970.2518 2972.6566 2978.6463 2989.7766 2990.4404 2999.8906 3004.0009 3044.3366 3060.5045 3064.7634 3071.3829 3072.9610 3074.9696 3078.4284 3079.9301 3108.9459 3.3851 4.4204 3.0299 1.7841 2.9961 3.7670 4.0246 2.8571 3.9593 1.1895 1.1011 1.0612 3.2584 3.3847 2.2194 2.6879 1.9601 2.7564 3.0079 3.5541 2.6301 3.5038 1.3113 2.9943 2.3806 2.7776 1.5657 1.9695 1.9027 1.3499 1.6411 2.0660 1.5460 1.6831 2.4088 1.4347 2.2704 1.6159 1.9872 2.1400 1.8011 1.9912 1.3311 1.3736 1.3512 1.2728 1.1990 1.5234 1.5094 1.3719 1.7673 1.2105 1.2161 1.2080 1.0957 1.0983 1.1036 1.0454 1.0596 1.0578 1.0423 1.0443 1.0716 1.0515 7.9787 7.9522 1.0612 1.0742 1.0425 1.0359 1.0363 1.0865 1.0715 1.0610 1.0636 1.1004 1.1001 1.1009 1.1006 1.1003 1.1003 1.0999 1.0996 1.0980 0.0001 0.0027 0.0070 0.0053 0.0141 0.0217 0.0436 0.0535 0.0808 0.0310 0.0355 0.0397 0.1456 0.2140 0.1649 0.2032 0.1869 0.3257 0.3928 0.6061 0.5549 0.8288 0.4091 1.0740 0.9083 1.1132 0.7072 0.9332 0.9179 0.6830 0.8419 1.1163 0.8466 1.0301 1.5790 0.9673 1.5960 1.1574 1.4888 1.6602 1.4612 1.6515 1.1597 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