Gaussian 09 GINC-KIMIK2124 CBGUSER 000090960 EM64L-G09RevD.01 20-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 140.0951 0 1 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13151.inp" -scrdir="/scratch/" chk=000090960.chk nprocshared=8 mem=31GB #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 000090960 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 29 11 4 6 7 8 5 12 13 9 10 14 15 16 17 18 19 20 21 22 23 11 24 25 26 27 28 1.3589 0.9809 1.2232 1.5565 1.5396 1.5428 1.535 1.5511 1.0984 1.0967 1.5433 1.5365 1.0949 1.0961 1.0963 1.0916 1.0991 1.0963 1.0861 1.0958 1.0957 1.0957 1.5146 1.0961 1.0973 1.0859 1.0963 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 10 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 11 11 24 5 5 5 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 29 6 7 8 7 8 8 5 12 13 12 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 111.8519 110.7212 108.0088 112.3283 108.1129 109.2351 108.3098 116.7133 109.647 106.9378 109.7917 108.0566 105.005 109.8329 110.609 110.9157 109.8535 106.4952 109.0458 110.6287 110.8902 113.179 107.3302 107.396 107.154 109.029 111.482 116.7976 105.3141 104.1324 109.2314 111.1978 111.5878 110.7406 107.7004 107.7092 107.733 113.4425 110.4839 109.1767 107.23 108.6282 107.7019 116.3838 110.4517 109.4736 107.4947 105.7443 106.7967 122.9613 111.5123 125.5043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 29 29 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 5 5 24 24 25 25 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 9 5 12 13 5 12 13 5 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 14 9 10 14 9 10 14 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 0.5731 178.9487 -94.0097 31.5924 144.9269 24.1866 149.7887 -96.8767 143.5685 -90.8293 22.5052 -62.5739 178.4557 58.0028 179.2932 60.3228 -60.1301 61.6341 -57.3363 -177.7892 171.3473 55.5006 -71.0361 -68.7992 175.354 48.8173 49.4525 -66.3942 167.0691 -60.2765 179.4477 59.4416 176.4647 56.189 -63.8172 58.9294 -61.3463 178.6476 -174.5448 64.0327 -57.095 59.9257 -61.4969 177.3754 -54.0739 -175.4964 63.3759 60.329 -179.2312 -60.9645 -177.7968 -57.357 60.9097 -59.843 60.5969 178.8636 -66.813 56.0843 173.4066 171.7766 -65.326 51.9963 55.4165 178.3139 -64.3638 -145.9592 32.3667 91.7766 -89.8976 -24.3585 153.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5024 LenP2D= 17336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.45D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00195 0.00239 0.00257 0.00309 0.00368 0.00443 0.00709 0.02225 0.03252 0.03431 0.03679 0.04387 0.04451 0.04582 0.05000 0.05125 0.05181 0.05201 0.05265 0.05384 0.05444 0.05461 0.05484 0.05489 0.05494 0.05572 0.05855 0.09461 0.09527 0.12665 0.13170 0.13851 0.14958 0.15229 0.15815 0.15983 0.16000 0.16000 0.16001 0.16002 0.16008 0.16018 0.16042 0.16089 0.16112 0.16220 0.17807 0.18783 0.23002 0.24533 0.24814 0.26012 0.27535 0.28244 0.28445 0.28717 0.29222 0.29498 0.30963 0.33615 0.33805 0.33925 0.33976 0.34011 0.34073 0.34091 0.34097 0.34113 0.34131 0.34146 0.34157 0.34175 0.34763 0.34797 0.35208 0.35480 0.41608 0.49158 0.51367 0.92552 RFO step: Lambda=-3.19390178D-08. 1 2 0.00045995 0.00000014 0.00000017 0.00000014 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 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 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 D70 D71 2.65720 1.88269 2.36420 2.96561 2.93705 2.93175 2.94084 2.94139 2.10121 2.09543 2.93068 2.92352 2.09242 2.09164 2.09190 2.08442 2.09105 2.09036 2.08992 2.09060 2.09104 2.09206 2.86668 2.09692 2.09052 2.08366 2.09213 2.09191 1.90107 1.95987 1.94070 1.86718 1.91727 1.87927 1.89686 2.08639 1.89018 1.85869 1.89596 1.86198 1.85823 1.90685 1.99785 1.88754 1.90322 1.86714 1.89685 1.93478 1.92345 1.96309 1.88022 1.88248 1.87683 1.92610 1.93896 1.95040 1.88580 1.87580 1.88427 1.93727 1.93634 1.93707 1.88555 1.88324 1.88218 1.98690 1.92256 1.94659 1.85708 1.89504 1.84849 1.94884 1.94186 1.93599 1.87997 1.87157 1.88246 2.11908 1.93879 2.22498 0.01544 -3.10050 -1.43990 0.74249 2.73501 0.71639 2.89878 -1.39188 2.78513 -1.31566 0.67686 -0.99353 -3.07349 1.11566 3.12032 1.04037 -1.05367 1.05743 -1.02252 -3.11656 3.00747 0.91616 -1.18951 -1.09530 3.09657 0.99090 0.95667 -1.13464 3.04287 -1.11484 3.07168 0.97940 3.05819 0.96152 -1.13076 0.98220 -1.11447 3.07644 -2.96267 1.18079 -0.93626 1.14088 -0.99884 -3.11589 -0.85604 -2.99577 1.17037 1.22015 -2.97893 -0.93156 -2.86769 -0.78359 1.26378 -0.81922 1.26489 -2.97093 -1.16664 0.93450 3.03008 2.97486 -1.20719 0.88839 0.94528 3.04642 -1.14118 -2.83872 0.33046 1.32358 -1.79043 -0.65918 2.51000 -0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00007 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00001 0.00006 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00008 0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00007 -0.00002 -0.00010 -0.00035 -0.00034 -0.00033 -0.00040 -0.00039 -0.00038 -0.00039 -0.00038 -0.00036 -0.00047 -0.00046 -0.00051 -0.00042 -0.00041 -0.00046 -0.00041 -0.00040 -0.00045 0.00002 0.00006 0.00006 -0.00005 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00041 0.00040 0.00042 0.00040 0.00038 0.00041 0.00040 0.00039 0.00042 -0.00026 -0.00028 -0.00023 -0.00022 -0.00023 -0.00019 -0.00027 -0.00028 -0.00023 0.00038 0.00039 0.00037 0.00034 0.00036 0.00033 0.00037 0.00038 0.00036 0.00131 0.00123 0.00136 0.00127 0.00123 0.00115 -0.00002 0.00001 0.00004 0.00000 0.00006 -0.00005 0.00011 -0.00005 -0.00001 0.00003 0.00018 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00013 0.00002 0.00004 0.00004 0.00005 -0.00001 0.00001 -0.00010 0.00003 0.00001 0.00003 0.00003 0.00001 0.00012 -0.00011 0.00000 0.00003 -0.00004 -0.00009 -0.00001 0.00011 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00007 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00007 0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00005 0.00003 -0.00013 -0.00001 0.00001 0.00006 -0.00007 0.00007 -0.00001 -0.00002 0.00019 -0.00013 -0.00021 -0.00020 -0.00016 -0.00024 -0.00024 -0.00014 -0.00022 -0.00021 -0.00015 -0.00011 -0.00017 -0.00011 -0.00006 -0.00012 -0.00015 -0.00010 -0.00016 0.00021 0.00027 0.00022 0.00008 0.00014 0.00009 0.00016 0.00022 0.00017 -0.00050 -0.00050 -0.00051 -0.00039 -0.00039 -0.00040 -0.00046 -0.00046 -0.00047 -0.00011 -0.00020 -0.00014 0.00001 -0.00007 -0.00001 -0.00005 -0.00013 -0.00007 0.00034 0.00036 0.00027 0.00049 0.00051 0.00042 0.00045 0.00047 0.00038 0.00004 0.00008 0.00008 -0.00005 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00084 -0.00061 -0.00088 -0.00065 -0.00078 -0.00055 -0.00006 0.00001 0.00005 0.00001 0.00006 -0.00008 0.00012 -0.00007 -0.00003 0.00002 0.00023 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00019 0.00001 0.00010 0.00004 0.00007 -0.00003 -0.00004 -0.00008 0.00006 0.00003 0.00002 0.00002 0.00003 0.00015 -0.00012 -0.00002 0.00003 -0.00008 -0.00014 0.00002 0.00012 0.00001 -0.00003 0.00001 -0.00005 -0.00004 0.00011 -0.00003 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00000 0.00009 -0.00001 -0.00016 0.00000 0.00002 0.00007 -0.00006 0.00013 -0.00008 -0.00005 0.00009 -0.00049 -0.00054 -0.00053 -0.00057 -0.00063 -0.00061 -0.00053 -0.00059 -0.00058 -0.00063 -0.00057 -0.00068 -0.00053 -0.00048 -0.00059 -0.00056 -0.00050 -0.00062 0.00023 0.00033 0.00028 0.00003 0.00012 0.00007 0.00012 0.00021 0.00017 -0.00049 -0.00051 -0.00050 -0.00036 -0.00038 -0.00038 -0.00043 -0.00045 -0.00045 0.00029 0.00020 0.00028 0.00041 0.00031 0.00040 0.00036 0.00026 0.00035 0.00007 0.00008 0.00004 0.00026 0.00027 0.00023 0.00018 0.00019 0.00015 0.00042 0.00047 0.00045 0.00029 0.00034 0.00032 0.00031 0.00036 0.00034 0.00047 0.00062 0.00048 0.00063 0.00045 0.00060 2.65715 1.88270 2.36425 2.96562 2.93711 2.93167 2.94096 2.94132 2.10118 2.09546 2.93090 2.92359 2.09241 2.09165 2.09189 2.08443 2.09105 2.09036 2.08992 2.09061 2.09103 2.09205 2.86667 2.09690 2.09051 2.08366 2.09212 2.09190 1.90110 1.95969 1.94071 1.86728 1.91731 1.87935 1.89683 2.08635 1.89010 1.85875 1.89599 1.86200 1.85825 1.90688 1.99799 1.88742 1.90320 1.86717 1.89678 1.93464 1.92347 1.96321 1.88024 1.88245 1.87684 1.92605 1.93892 1.95051 1.88577 1.87581 1.88427 1.93730 1.93637 1.93706 1.88554 1.88322 1.88216 1.98692 1.92254 1.94654 1.85709 1.89508 1.84849 1.94893 1.94185 1.93583 1.87997 1.87158 1.88253 2.11903 1.93892 2.22491 0.01539 -3.10041 -1.44039 0.74195 2.73448 0.71582 2.89816 -1.39249 2.78460 -1.31625 0.67628 -0.99416 -3.07405 1.11497 3.11979 1.03990 -1.05426 1.05687 -1.02302 -3.11718 3.00770 0.91649 -1.18924 -1.09528 3.09669 0.99097 0.95679 -1.13443 3.04304 -1.11533 3.07117 0.97890 3.05783 0.96114 -1.13113 0.98176 -1.11492 3.07599 -2.96237 1.18099 -0.93598 1.14129 -0.99853 -3.11549 -0.85569 -2.99551 1.17071 1.22023 -2.97884 -0.93152 -2.86743 -0.78331 1.26401 -0.81904 1.26508 -2.97078 -1.16622 0.93497 3.03053 2.97515 -1.20685 0.88872 0.94559 3.04678 -1.14085 -2.83825 0.33108 1.32406 -1.78980 -0.65873 2.51060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.002096 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.167132e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 29 11 4 6 7 8 5 12 13 9 10 14 15 16 17 18 19 20 21 22 23 11 24 25 26 27 28 1.4061 0.9963 1.2511 1.5693 1.5542 1.5514 1.5562 1.5565 1.1119 1.1089 1.5508 1.5471 1.1073 1.1068 1.107 1.103 1.1065 1.1062 1.1059 1.1063 1.1065 1.1071 1.517 1.1096 1.1063 1.1026 1.1071 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 10 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 11 11 24 5 5 5 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 29 6 7 8 7 8 8 5 12 13 12 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 108.9235 112.2925 111.1937 106.9814 109.8517 107.6745 108.682 119.5413 108.2992 106.4954 108.6305 106.6835 106.4685 109.2542 114.4681 108.1479 109.0465 106.9794 108.6816 110.8547 110.2056 112.4766 107.7289 107.8584 107.5343 110.3575 111.0941 111.7496 108.0482 107.4756 107.9606 110.9974 110.9441 110.9857 108.0342 107.9019 107.8409 113.8408 110.1548 111.5315 106.4027 108.5775 105.9105 111.6605 111.2604 110.9239 107.7144 107.2329 107.857 121.4146 111.0844 127.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 29 29 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 5 5 24 24 25 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 9 5 12 13 5 12 13 5 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 14 9 10 14 9 10 14 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 0.8845 -177.6457 -82.5003 42.5417 156.7047 41.0461 166.088 -79.749 159.5764 -75.3817 38.7813 -56.9253 -176.0977 63.9224 178.7813 59.6089 -60.371 60.5865 -58.5859 -178.5658 172.3153 52.4922 -68.1542 -62.7563 177.4205 56.7742 54.8132 -65.01 174.3437 -63.8755 175.9944 56.1155 175.2214 55.0913 -64.7875 56.2758 -63.8543 176.2668 -169.7485 67.6545 -53.6436 65.3678 -57.2293 -178.5274 -49.0477 -171.6447 67.0572 69.9097 -170.6799 -53.3743 -164.3066 -44.8962 72.4094 -46.9377 72.4727 -170.2217 -66.8435 53.5427 173.6108 170.4468 -69.1669 50.9012 54.1606 174.5468 -65.385 -162.6466 18.9341 75.8355 -102.5838 -37.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269654 0.000000 5.434030 4.421876 0.000000 3.936282 3.277678 1.556514 0.000000 3.670107 2.945150 2.645627 1.551123 0.000000 6.412912 5.755143 1.539553 2.547294 3.479078 0.000000 6.018519 4.563332 1.542826 2.507571 2.796551 2.495482 0.000000 5.945341 4.821955 1.535046 2.567989 3.892342 2.506739 2.494936 0.000000 2.376931 2.437585 3.969486 2.532203 1.543284 4.783738 4.284305 5.003956 0.000000 4.846505 4.423425 3.169183 2.538626 1.536504 3.352629 3.172373 4.664059 2.520557 0.000000 1.358871 1.223174 4.451261 3.031921 2.556434 5.560379 4.810992 5.080924 1.514552 3.892168 0.000000 3.958984 3.914379 2.186058 1.098387 2.183166 2.590282 3.408750 3.069845 2.767308 2.790795 3.382314 0.000000 3.436287 2.606152 2.149465 1.096727 2.159483 3.392213 3.026353 2.532215 2.692406 3.472701 2.590491 1.741560 0.000000 4.062036 2.725612 2.900484 2.194885 1.094945 3.969351 2.508506 4.013743 2.130780 2.158183 2.757304 3.095225 2.526817 0.000000 6.395197 6.059427 2.181886 2.815800 3.967064 1.096074 3.463588 2.766227 5.036846 3.913929 5.745494 2.450745 3.544230 4.638234 0.000000 7.426063 6.590177 2.185341 3.507971 4.401569 1.096283 2.742393 2.735374 5.788851 4.213596 6.518819 3.655156 4.250136 4.722204 1.766091 0.000000 6.482907 5.952262 2.210175 2.815738 3.289959 1.091626 2.772821 3.484204 4.585048 2.695723 5.618129 2.788693 3.842589 3.852598 1.763087 1.760515 0.000000 7.045516 5.502691 2.166575 3.462308 3.893060 2.790084 1.099084 2.629710 5.380809 4.142876 5.846921 4.280988 3.903040 3.566580 3.778577 2.588010 3.203629 0.000000 5.640412 3.878156 2.195688 2.721105 2.807451 3.468167 1.096314 2.803923 4.111379 3.566265 4.362568 3.781422 2.897040 2.171438 4.333172 3.775618 3.770647 1.745384 0.000000 6.271061 4.942033 2.251847 2.918386 2.716386 2.741992 1.086094 3.484457 4.236932 2.605339 5.041497 3.713676 3.653023 2.433235 3.783759 3.013594 2.579860 1.723515 1.779297 0.000000 5.646197 4.251791 2.184884 2.832282 3.990012 3.473852 2.735235 1.095835 4.957617 5.031171 4.746438 3.531073 2.416591 3.898126 3.789045 3.737665 4.351417 2.924465 2.595768 3.799148 0.000000 7.029397 5.802648 2.189688 3.527548 4.744665 2.735467 2.760914 1.095743 5.979302 5.325831 6.121778 4.007675 3.605075 4.773937 3.084702 2.505876 3.750372 2.436277 3.197291 3.719485 1.769649 0.000000 5.881459 5.123414 2.179060 2.818722 4.327608 2.784748 3.463206 1.095728 5.229468 5.104295 5.239662 2.952761 2.679214 4.660281 2.594176 3.120192 3.802430 3.666629 3.798241 4.368162 1.769737 1.769931 0.000000 2.870571 2.929867 4.807655 3.492420 2.183331 5.563350 4.858476 5.935400 1.096054 2.745530 2.116277 3.771012 3.713093 2.470924 5.912323 6.529238 5.210858 5.948794 4.628593 4.615861 5.858521 6.858325 6.251448 0.000000 2.422769 3.250560 4.259612 2.764060 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5.710912 1.949631 4.633966 3.851649 4.683721 7.010430 8.017794 7.225345 7.511442 6.051473 6.898243 5.822574 7.338050 6.161092 3.719916 3.384864 6.629270 5.846139 5.925550 0.000000 1.6697301 0.6018269 0.5273459 -9.90150 -9.87789 -9.87740 -9.87020 -9.86877 -9.86540 -1.03606 -0.94903 -0.75516 -0.72248 -0.65997 -0.61487 -0.61005 -0.60721 -0.57406 -0.51034 -0.47163 -0.45061 -0.43024 -0.41526 -0.40697 -0.39600 -0.39008 -0.37473 -0.35786 -0.34655 -0.34205 -0.33533 -0.33009 -0.32059 -0.30942 -0.30349 -0.29221 -0.28811 -0.28076 -0.26285 -0.26192 -0.25974 -0.23140 -0.03992 0.04072 0.08052 0.09176 0.10201 0.11259 0.11675 0.12339 0.13397 0.13605 0.14105 0.15537 0.15973 0.16593 0.16872 0.17162 0.17735 0.18631 0.19476 0.19615 0.20698 0.21584 0.22351 0.23511 0.23712 0.24305 0.25212 0.25595 0.28651 0.28960 0.30092 0.31768 0.32210 0.32731 0.33236 0.34136 0.34659 0.36373 0.38796 0.39198 0.40377 0.40990 0.43124 0.44400 0.44616 0.45851 0.46681 0.49268 0.49636 0.51091 0.52646 0.54109 0.56555 0.58782 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0.05731 0.33964 0.07316 0.14729 -0.34729 -0.13359 -0.05940 0.03210 0.04734 0.03430 0.01680 -0.10954 0.07894 0.11447 0.09763 0.19366 -0.17853 0.11976 0.15687 0.15426 -0.38949 -0.35852 -0.20571 -0.30504 -0.34976 0.01360 0.03174 -0.04265 0.00360 0.00262 -0.05587 0.01664 0.01438 -0.00896 -0.00484 0.00186 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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85942 0.95377 0.86467 1.13537 1.14256 1.19718 0.34826 0.34438 0.41661 1.13248 0.85921 0.97389 0.83940 1.16833 1.14674 1.08610 0.41082 0.30943 0.29874 1.17437 0.81406 0.72935 0.44680 0.85516 0.85886 0.85457 0.00260 -0.06439 -0.03808 1.17429 0.81410 0.72159 0.66817 0.87274 0.90324 0.89137 0.07737 0.17769 0.19782 1.17431 0.81414 0.72497 0.55401 0.83493 0.86626 0.92142 -0.03145 -0.00663 0.12721 1.17425 0.81421 0.72647 0.69999 0.90146 0.91258 0.90365 0.20261 0.21822 0.20767 1.17423 0.81419 0.72550 0.70686 0.91933 0.92503 0.87567 0.25816 0.23275 0.15084 1.17425 0.81423 0.72709 0.70168 0.92031 0.87436 0.92309 0.23941 0.14215 0.23921 1.17422 0.81409 0.72610 0.66186 0.88521 0.87069 0.94381 0.10603 0.13967 0.21344 1.17421 0.81427 0.72543 0.69782 0.92652 0.87879 0.92115 0.22516 0.15922 0.23332 1.17461 0.81390 0.81046 0.21830 0.77944 0.89222 0.78172 0.12312 0.14349 0.10602 0.51847 0.28142 0.52073 0.24538 0.52104 0.23380 0.51617 0.27281 0.51564 0.27253 0.52006 0.23982 0.51588 0.27019 0.51574 0.25711 0.52227 0.25757 0.51491 0.26158 0.51514 0.27309 0.51571 0.26980 0.51171 0.24232 0.51147 0.25151 0.52061 0.24993 0.51470 0.27375 0.51606 0.27305 0.47900 0.14480 -0.2655 0.7702 -1.0343 1.3166 -65.6028 -68.4962 -72.6907 1.4626 2.3232 4.0361 3.3271 0.4337 -3.7608 1.4626 2.3232 4.0361 -60.6816 -7.3867 -1.3547 -21.1557 -21.1436 -1.2790 -5.0417 -0.0443 -3.6287 -11.4645 -1853.2457 -697.6272 -341.8390 102.8648 20.2926 28.0012 7.5818 -8.9325 -1.1972 -409.0595 -418.1428 -169.9343 38.9133 17.8958 -1.0376 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 0 140.0951 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318681 0.000000 5.696827 4.421443 0.000000 4.230845 3.354698 1.569334 0.000000 3.782465 2.961995 2.700795 1.556516 0.000000 6.799633 5.778234 1.554220 2.594007 3.457880 0.000000 6.126746 4.363636 1.551415 2.574895 3.060701 2.541680 0.000000 6.171988 4.940332 1.556226 2.512214 3.951956 2.511200 2.524963 0.000000 2.411049 2.485194 4.002121 2.533751 1.550846 4.826754 4.456855 4.969722 0.000000 4.933816 4.413251 3.348461 2.609768 1.547062 3.417023 3.714789 4.800417 2.522786 0.000000 1.406132 1.251081 4.517719 3.138734 2.570640 5.679217 4.786958 5.159717 1.516981 3.885041 0.000000 4.417683 4.093687 2.189732 1.111913 2.182863 2.689902 3.509742 2.857900 2.799900 2.828800 3.597899 0.000000 3.681126 2.688365 2.163462 1.108856 2.154830 3.482317 2.941707 2.519520 2.632009 3.521223 2.661936 1.779036 0.000000 4.057998 2.642239 2.902490 2.173107 1.107263 3.851744 2.672953 4.150193 2.152694 2.171822 2.688326 3.086435 2.508227 0.000000 6.863288 6.177600 2.205800 2.829967 3.845427 1.106849 3.513296 2.760802 4.994719 3.757205 5.907451 2.473367 3.684158 4.478911 0.000000 7.779550 6.582069 2.197612 3.550765 4.442331 1.106985 2.782640 2.734148 5.860361 4.395897 6.619864 3.721003 4.308640 4.672411 1.787946 0.000000 6.888529 5.918456 2.223304 2.908139 3.261646 1.103029 2.821589 3.500533 4.686161 2.772578 5.735079 3.036731 3.944423 3.640596 1.786224 1.782646 0.000000 7.178425 5.349800 2.196748 3.534728 4.146061 2.810123 1.106534 2.723125 5.557635 4.659271 5.852060 4.358120 3.863113 3.756046 3.817418 2.595190 3.199758 0.000000 5.628162 3.628888 2.205849 2.775215 3.161503 3.514772 1.106171 2.818811 4.311335 4.163281 4.293405 3.837099 2.739988 2.548303 4.377200 3.813024 3.831436 1.790662 0.000000 6.246322 4.538192 2.213945 2.910532 2.851493 2.782405 1.105940 3.506082 4.328628 3.157350 4.864289 3.820507 3.487380 2.337733 3.814140 3.108099 2.609639 1.783959 1.789189 0.000000 5.782524 4.390906 2.208970 2.786959 4.123949 3.490884 2.746204 1.106295 4.949461 5.245396 4.808506 3.319998 2.349297 4.155141 3.802453 3.738241 4.380749 3.008195 2.585680 3.799322 0.000000 7.255493 5.897432 2.208468 3.496263 4.846173 2.717234 2.808117 1.106528 5.987630 5.534943 6.202939 3.828928 3.594770 4.945526 3.051508 2.471530 3.748022 2.548617 3.239568 3.798601 1.790600 0.000000 6.167554 5.330039 2.209406 2.721108 4.271245 2.799265 3.501557 1.107071 5.089300 5.053508 5.342947 2.629066 2.720730 4.711740 2.590608 3.143393 3.823762 3.769743 3.813783 4.380531 1.789536 1.789031 0.000000 2.762001 3.048897 4.866786 3.500085 2.195978 5.553907 5.145013 5.971403 1.109642 2.647541 2.117363 3.755888 3.700861 2.575674 5.769900 6.582897 5.219931 6.244900 5.016522 4.804900 5.975998 6.947601 6.136834 0.000000 2.507535 3.268995 4.289310 2.741450 2.210936 4.941766 5.066974 5.109886 1.106254 2.889282 2.143436 2.553825 2.872080 3.086688 4.860574 6.025112 4.870080 6.130544 5.033812 5.035741 5.186562 6.161485 4.987862 1.768653 0.000000 5.884079 5.037876 3.134634 2.944293 2.206457 2.922480 3.276673 4.675556 3.494894 1.102626 4.721943 3.282658 3.943480 2.494355 3.481750 3.737457 2.062828 4.058973 3.940268 2.549976 5.233871 5.218613 5.066188 3.655154 3.921835 0.000000 5.163875 5.041078 3.647883 2.838861 2.204814 3.432541 4.381855 4.962279 2.857055 1.107106 4.322581 2.606761 3.800444 3.102265 3.443241 4.470799 2.839877 5.267965 4.917965 3.976883 5.531287 5.711394 4.981352 3.053520 2.787229 1.784470 0.000000 5.002907 4.633131 4.375136 3.561019 2.200467 4.482585 4.526385 5.834291 2.702107 1.106992 4.049365 3.811037 4.335312 2.557810 4.844127 5.415119 3.746607 5.478532 4.853941 3.818550 6.191351 6.576582 6.118084 2.351202 3.177831 1.778886 1.789617 0.000000 0.996277 2.384670 6.222673 4.857265 4.517248 7.450586 6.539608 6.545070 3.276069 5.777223 1.969369 5.138952 4.138178 4.626804 7.559527 8.373019 7.612926 7.545078 5.898183 6.737963 6.000330 7.603795 6.585714 3.620923 3.466981 6.669243 6.080729 5.851674 0.000000 1.6354766 0.5760200 0.5025787 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5014 LenP2D= 17223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.55D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.155342356712 -503.291240714098 -0.135898357386 -503.416877946374 -0.125637232276 -502.344993304650 1.071884641724 -503.413389045305 -1.068395740655 -503.540007799423 -0.126618754118 -503.541202481885 -0.001194682462 -503.541511278020 -0.000308796135 -503.541530558674 -0.000019280654 -503.541444124851 0.000086433822 -503.541443705968 0.000000418883 -503.541444367588 -0.000000661620 -503.541444409292 -0.000000041704 -503.541444426790 -0.000000017498 -503.541444427395 -0.000000000605 -503.541444427440 -0.000000000044 -503.541444427434 0.000000000005 -503.541444427 17 5.015685896608e+02 -2.515904672979e+03 8.398231064600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04445557e-01 3.03003103e-01 -4.06912812e-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 8 8 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 -0.017275892 0.006969815 -0.025030962 0.004449034 -0.030533233 0.033849502 0.000500009 0.019572244 0.011448986 -0.003346652 -0.009433713 0.003798781 0.005998965 0.000014653 -0.007547071 0.003366647 -0.002924770 -0.004324002 0.015761479 -0.017877751 0.010728320 -0.004808650 -0.001127657 -0.003466231 0.003477789 -0.000781188 -0.006638229 -0.016142791 0.009872242 -0.001687403 0.017404280 0.028772015 -0.009576752 -0.000375235 0.004872854 -0.006909611 -0.004483929 -0.006461976 0.002181696 0.002453957 -0.004422771 0.005107535 -0.000326091 -0.001834594 -0.007456300 0.006701545 -0.001741009 0.002276542 -0.002921082 0.006707467 0.001233731 0.007021244 -0.003562109 0.001392716 -0.005262183 -0.001639625 0.003180490 -0.004626585 0.009169603 -0.002082840 -0.004217234 -0.003645815 0.003934848 0.006517013 0.000428101 0.001587606 -0.001057470 -0.002850855 -0.007032953 -0.003079090 0.006561359 0.003555713 -0.003588533 0.002429928 -0.004600678 0.007717234 -0.004105734 0.003282828 0.000478417 0.001604754 -0.007245296 -0.004549802 0.006787195 0.002910487 -0.005786394 -0.010819432 0.003128549 0.033849502 0.009220603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.555301641770 -503.555358124777 -0.000056483008 -503.555358192962 -0.000000068184 -503.555358299417 -0.000000106455 -503.555358518884 -0.000000219467 -503.555358525206 -0.000000006323 -503.555358525357 -0.000000000150 -503.555358525372 -0.000000000016 -503.555358525374 -0.000000000002 -503.555358525 9 5.009418500420e+02 -2.493221530662e+03 8.288831921531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -18.810752 -18.768476 -10.038957 -9.915033 -9.907251 -9.905293 -9.884469 -9.884049 -9.874318 -9.873805 -9.872720 -1.016642 -0.936361 -0.750036 -0.720426 -0.657255 -0.613921 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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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85935 0.95555 0.89037 1.07497 1.15346 1.21152 0.30752 0.37829 0.45164 1.13254 0.85916 0.97706 0.85312 1.21398 1.11832 1.04272 0.42885 0.33793 0.27376 1.17442 0.81407 0.72700 0.47551 0.84644 0.84907 0.85078 0.00963 -0.03356 -0.03816 1.17434 0.81412 0.72193 0.66601 0.86776 0.88951 0.88688 0.07515 0.15006 0.19880 1.17433 0.81414 0.72237 0.57043 0.83063 0.86092 0.91954 0.01076 -0.01721 0.13284 1.17428 0.81425 0.72493 0.70452 0.89165 0.90227 0.90381 0.18940 0.19926 0.21627 1.17427 0.81427 0.72394 0.71461 0.91789 0.91641 0.86643 0.23867 0.23868 0.13956 1.17429 0.81424 0.72551 0.70645 0.91302 0.86934 0.91126 0.24049 0.14872 0.22839 1.17426 0.81411 0.72634 0.66339 0.88557 0.87300 0.92513 0.10216 0.15340 0.20354 1.17425 0.81430 0.72369 0.70807 0.91869 0.87153 0.91443 0.22160 0.15252 0.22855 1.17473 0.81392 0.81208 0.24960 0.77816 0.83994 0.78821 0.10498 0.15096 0.11885 0.51312 0.29857 0.51513 0.26757 0.51534 0.24345 0.51146 0.28275 0.51103 0.28175 0.51537 0.26472 0.51106 0.28318 0.51024 0.26128 0.51308 0.27728 0.51137 0.27165 0.51145 0.28002 0.51155 0.27790 0.50532 0.24422 0.50665 0.24485 0.51371 0.26736 0.51014 0.28172 0.51137 0.28115 0.47357 0.15160 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 O O 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 -0.415067 -0.237434 0.324804 -0.444557 -0.018754 -0.720627 -0.744731 -0.731715 -0.520906 -0.727623 0.168588 0.188304 0.217300 0.241211 0.205790 0.207220 0.219915 0.205761 0.228475 0.209638 0.216978 0.208533 0.210548 0.250465 0.248499 0.218934 0.208133 0.207489 0.374827 0.00000 -1.01634964e-01 3.06065518e-01 -3.88872466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2583 0.7779 -0.9884 1.2841 -65.8387 -68.4817 -73.6369 1.3189 0.4894 2.1772 3.4804 0.8374 -4.3178 1.3189 0.4894 2.1772 -61.5286 -10.2533 -12.8314 -23.9077 -23.9348 8.2475 -2.4211 1.5041 -1.9671 -4.5697 -1940.5353 -713.9667 -350.6022 123.9235 -11.4587 39.7637 30.5618 19.9222 27.5131 -426.8460 -443.0183 -180.6149 17.5247 15.7657 -1.9112 0 -503.5553585 2.354E-9 1.591E-5 2.5876044,0.6225652,-3.2101696,0.9805399,0.3638662,1.6187219 C01 [X(C9H18O2)] -0.101635 0.3060655 -0.3888725 @ 0.000013846 -0.000010081 0.000011214 0.000004544 -0.000025194 0.000030966 -0.000007846 0.000002204 0.000022425 -0.000006501 0.000025602 0.000019616 0.000058363 -0.000008921 -0.000009740 -0.000000770 0.000027192 0.000011377 -0.000016058 0.000011209 -0.000025505 0.000013489 -0.000030864 -0.000004293 -0.000052564 -0.000010661 -0.000004747 0.000005165 0.000022571 -0.000000436 -0.000025011 0.000018834 -0.000072217 0.000014825 0.000003378 0.000006164 -0.000004385 -0.000010730 -0.000000176 0.000012979 -0.000008787 -0.000001135 -0.000004555 0.000000294 0.000000097 0.000000720 0.000005853 0.000007957 0.000004383 0.000014394 -0.000002621 0.000002388 0.000000262 0.000002224 -0.000000979 -0.000001513 -0.000002954 -0.000007722 0.000004394 0.000009226 0.000004869 -0.000006456 0.000000471 0.000003173 0.000002576 0.000000656 0.000003564 0.000002356 0.000004166 -0.000001587 -0.000006146 -0.000008315 0.000000752 -0.000000620 -0.000002359 -0.000001059 0.000005181 0.000001621 0.000001844 -0.000002097 0.000004777 -0.000012660 -0.000012028 0.000008047 -0.000003207 -0.000012203 -0.000006505 140.0951 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000090960 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17122.inp" -scrdir="/scratch/" chk=000090960-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 000090960 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 16 16 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 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 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 (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| 0.000369 0.000077 0.082163 0.031925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.420134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.8411285267 146 336 146 44 44 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 29 29 29 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 0 140.0951 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318681 0.000000 5.696827 4.421444 0.000000 4.230844 3.354698 1.569335 0.000000 3.782464 2.961995 2.700796 1.556515 0.000000 6.799633 5.778234 1.554220 2.594008 3.457881 0.000000 6.126746 4.363637 1.551414 2.574895 3.060701 2.541680 0.000000 6.171988 4.940333 1.556226 2.512214 3.951956 2.511200 2.524963 0.000000 2.411049 2.485194 4.002121 2.533750 1.550846 4.826754 4.456856 4.969722 0.000000 4.933816 4.413251 3.348461 2.609768 1.547062 3.417023 3.714789 4.800417 2.522786 0.000000 1.406132 1.251081 4.517720 3.138734 2.570640 5.679218 4.786958 5.159717 1.516982 3.885041 0.000000 4.417683 4.093687 2.189732 1.111914 2.182863 2.689903 3.509742 2.857900 2.799900 2.828800 3.597899 0.000000 3.681125 2.688365 2.163462 1.108856 2.154829 3.482317 2.941707 2.519521 2.632009 3.521222 2.661936 1.779035 0.000000 4.057997 2.642239 2.902490 2.173106 1.107262 3.851744 2.672953 4.150193 2.152694 2.171822 2.688326 3.086435 2.508227 0.000000 6.863287 6.177600 2.205800 2.829967 3.845427 1.106849 3.513296 2.760801 4.994719 3.757205 5.907451 2.473367 3.684157 4.478911 0.000000 7.779550 6.582069 2.197612 3.550766 4.442332 1.106985 2.782639 2.734147 5.860361 4.395897 6.619864 3.721003 4.308640 4.672411 1.787947 0.000000 6.888528 5.918455 2.223303 2.908138 3.261646 1.103029 2.821588 3.500533 4.686161 2.772578 5.735079 3.036731 3.944422 3.640595 1.786224 1.782646 0.000000 7.178424 5.349800 2.196747 3.534728 4.146061 2.810123 1.106533 2.723124 5.557635 4.659271 5.852060 4.358120 3.863112 3.756045 3.817417 2.595189 3.199757 0.000000 5.628162 3.628888 2.205849 2.775215 3.161503 3.514772 1.106171 2.818812 4.311335 4.163281 4.293405 3.837099 2.739988 2.548304 4.377200 3.813023 3.831435 1.790662 0.000000 6.246321 4.538192 2.213945 2.910531 2.851493 2.782405 1.105941 3.506082 4.328628 3.157350 4.864289 3.820507 3.487380 2.337732 3.814140 3.108099 2.609638 1.783959 1.789189 0.000000 5.782524 4.390906 2.208969 2.786959 4.123949 3.490884 2.746204 1.106296 4.949462 5.245396 4.808506 3.319998 2.349297 4.155141 3.802452 3.738241 4.380749 3.008195 2.585680 3.799322 0.000000 7.255493 5.897433 2.208468 3.496263 4.846173 2.717234 2.808117 1.106528 5.987630 5.534944 6.202939 3.828928 3.594770 4.945526 3.051509 2.471530 3.748022 2.548617 3.239568 3.798602 1.790600 0.000000 6.167554 5.330040 2.209406 2.721109 4.271245 2.799265 3.501557 1.107070 5.089300 5.053508 5.342947 2.629066 2.720731 4.711740 2.590608 3.143392 3.823762 3.769743 3.813783 4.380531 1.789536 1.789031 0.000000 2.762001 3.048897 4.866786 3.500085 2.195978 5.553908 5.145013 5.971403 1.109642 2.647541 2.117363 3.755888 3.700861 2.575674 5.769900 6.582897 5.219931 6.244900 5.016522 4.804900 5.975998 6.947601 6.136834 0.000000 2.507534 3.268995 4.289311 2.741450 2.210936 4.941767 5.066975 5.109887 1.106254 2.889281 2.143436 2.553825 2.872080 3.086688 4.860574 6.025112 4.870080 6.130544 5.033812 5.035741 5.186562 6.161486 4.987862 1.768652 0.000000 5.884078 5.037876 3.134634 2.944293 2.206457 2.922480 3.276673 4.675556 3.494894 1.102626 4.721943 3.282659 3.943479 2.494354 3.481751 3.737457 2.062828 4.058973 3.940268 2.549976 5.233871 5.218613 5.066188 3.655154 3.921835 0.000000 5.163874 5.041078 3.647884 2.838861 2.204814 3.432542 4.381855 4.962279 2.857055 1.107105 4.322582 2.606762 3.800443 3.102265 3.443241 4.470799 2.839877 5.267964 4.917965 3.976882 5.531287 5.711394 4.981352 3.053520 2.787229 1.784470 0.000000 5.002906 4.633132 4.375137 3.561018 2.200467 4.482586 4.526385 5.834291 2.702108 1.106992 4.049365 3.811037 4.335312 2.557810 4.844127 5.415118 3.746607 5.478531 4.853941 3.818549 6.191351 6.576583 6.118084 2.351203 3.177831 1.778886 1.789617 0.000000 0.996278 2.384670 6.222674 4.857265 4.517248 7.450586 6.539608 6.545070 3.276069 5.777222 1.969369 5.138951 4.138178 4.626804 7.559527 8.373019 7.612926 7.545077 5.898183 6.737963 6.000330 7.603795 6.585714 3.620923 3.466982 6.669242 6.080729 5.851674 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,3,1,2/E:(2,3,4)/CRV:8.3,11.1/rA:29OO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s9;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6354767 0.5760199 0.5025786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5014 LenP2D= 17223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.55D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.182114331742 -503.310887810074 -0.128773478332 -503.406144196038 -0.095256385964 -502.524951920295 0.881192275743 -503.464860852995 -0.939908932700 -503.551210176208 -0.086349323214 -503.554718217647 -0.003508041438 -503.555392854664 -0.000674637017 -503.555426126171 -0.000033271507 -503.555302878283 0.000123247887 -503.555301987508 0.000000890775 -503.555303213258 -0.000001225750 -503.555303236531 -0.000000023273 -503.555303261887 -0.000000025356 -503.555303263512 -0.000000001625 -503.555303263569 -0.000000000057 -503.555303263559 0.000000000010 -503.555303264 17 5.009419607581e+02 -2.493221584279e+03 8.288831917305e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179138. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 9.48D+01 3.07D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.79D+01 1.66D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 5.42D-02 4.33D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 2.07D-05 4.99D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 8.62D-10 2.72D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 2.54D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.088 0.814 102.705 3.749 -2.439 90.848 165.051 -1.528 163.698 14.588 -14.898 164.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.900S 2017-06-20T08:44:42.000+02:00 -18.81076 -18.76847 -10.03896 -9.91503 -9.90726 -9.90529 -9.88446 -9.88405 -9.87432 -9.87381 -9.87273 -1.01664 -0.93636 -0.75003 -0.72043 -0.65725 -0.61392 -0.60708 -0.60265 -0.56041 -0.50590 -0.46847 -0.44890 -0.42434 -0.41559 -0.39994 -0.39398 -0.38627 -0.36845 -0.35811 -0.34790 -0.33951 -0.33657 -0.33134 -0.32122 -0.31085 -0.30520 -0.29119 -0.28751 -0.27791 -0.26715 -0.26424 -0.25863 -0.23424 -0.05229 0.03779 0.07014 0.08915 0.10096 0.10866 0.11737 0.12271 0.12756 0.13207 0.13693 0.14492 0.15498 0.15717 0.16297 0.16469 0.17253 0.17996 0.18747 0.19271 0.19666 0.20259 0.21543 0.22448 0.23578 0.23812 0.24523 0.25464 0.26973 0.27999 0.29695 0.30465 0.31126 0.31944 0.32849 0.33651 0.34231 0.35745 0.38367 0.38909 0.39727 0.40278 0.41413 0.41838 0.43858 0.45153 0.46568 0.48131 0.49254 0.50220 0.51016 0.53245 0.54387 0.55864 0.60045 0.61751 0.67318 0.71494 0.72813 0.75318 0.79586 0.82089 0.83026 0.86833 0.89055 0.92309 0.95751 0.96448 0.97717 0.99418 1.03044 1.03962 1.06145 1.07921 1.08331 1.09861 1.13024 1.14726 1.16428 1.16939 1.18670 1.21725 1.24658 1.26629 1.31027 1.32192 1.35972 1.37933 1.46240 1.57813 1.70467 22.38359 22.50376 22.56417 22.63200 22.65151 22.65392 22.66223 22.69909 22.70863 41.45238 41.53491 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 O O 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 -0.415063 -0.237455 0.324765 -0.444225 -0.018837 -0.720485 -0.744739 -0.731905 -0.520979 -0.727483 0.168628 0.188229 0.217217 0.241185 0.205761 0.207182 0.219874 0.205788 0.228478 0.209662 0.216993 0.208568 0.210561 0.250473 0.248500 0.218904 0.208102 0.207470 0.374832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.040230 -0.237455 0.324765 -0.038780 0.222348 -0.087668 -0.100811 -0.095782 -0.022007 -0.093007 0.168628 0.00000 -9.76899410e-02 3.60001927e-01 -3.40497415e-01 1.15088389e+02 8.13567026e-01 1.02705030e+02 3.74881034e+00 -2.43920028e+00 9.08479563e+01 -23.8697 -16.0856 -10.1000 -4.8152 -0.0004 -0.0001 0.0003 27.1824 63.7938 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 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 -12.8920 26.9844 63.7383 90.9903 151.7294 166.9921 179.6448 222.3308 245.0354 266.3968 271.3842 291.9724 331.4980 342.8699 385.0785 404.0296 424.2984 429.4713 499.6920 531.4740 596.6688 648.5045 732.3854 819.9635 846.3506 854.1601 896.5660 917.7888 925.1566 934.3206 941.5416 963.7156 1003.6176 1018.5032 1038.6973 1086.6088 1099.4079 1148.7526 1167.8688 1208.3895 1222.4857 1244.7949 1252.0666 1289.2167 1294.0293 1344.1541 1346.0055 1365.9048 1371.5048 1374.9859 1388.6250 1400.9005 1431.4472 1450.1271 1458.5094 1462.1349 1465.6712 1470.9967 1478.5969 1485.1957 1491.9954 1495.9045 1663.9540 2946.3979 2962.6538 2967.6648 2970.4703 2974.8287 2981.5605 2999.8523 3016.1746 3044.8143 3055.6010 3057.2071 3060.3344 3062.9201 3065.1792 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