Gaussian 09 GINC-KIMIK2031 CBGUSER 000278206 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16198.inp" -scrdir="/scratch/" chk=000278206.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278206 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 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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 R30 R31 R32 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 14 14 14 15 15 15 11 14 11 13 5 6 7 11 8 16 17 9 12 10 18 19 9 20 21 22 23 13 24 25 13 26 15 27 28 29 30 31 1.3766 1.4642 1.206 1.2124 1.5478 1.5281 1.5381 1.5328 1.5423 1.1038 1.1049 1.4986 1.3361 1.5291 1.1086 1.1098 1.5436 1.1046 1.1026 1.1098 1.1059 1.5219 1.11 1.1116 1.4808 1.0905 1.5139 1.1046 1.1052 1.0967 1.0972 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 11 5 5 5 6 6 7 4 4 4 8 8 16 4 4 9 4 4 4 10 10 18 5 5 5 9 9 20 6 6 6 8 8 22 7 7 7 13 13 24 1 1 2 6 6 13 3 3 10 1 1 1 15 15 27 14 14 14 29 29 30 1 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 7 11 7 11 11 8 16 17 16 17 17 9 12 12 10 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 13 24 25 24 25 25 2 4 4 13 26 26 10 12 12 15 27 28 27 28 28 29 30 31 30 31 31 117.9743 103.7936 114.5626 108.9255 110.2243 109.458 109.6686 105.9196 111.8489 110.336 112.1571 110.6937 105.9634 109.5987 122.7308 127.5598 110.8652 109.5591 109.9679 109.8873 110.2458 106.2072 107.0747 110.6922 111.049 110.4819 111.261 106.3329 106.3117 110.2837 111.5284 111.2852 111.638 105.8751 113.7316 110.3526 110.7513 109.0228 107.8687 104.69 121.9474 108.8811 129.1628 122.0959 122.993 114.9087 120.4891 122.172 117.3389 109.8648 108.5057 100.7249 112.6471 113.3489 111.0085 111.4527 111.7097 111.1858 107.7109 107.2664 107.2881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 11 11 11 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 7 7 4 4 4 16 16 16 17 17 17 4 4 4 12 12 12 4 4 9 9 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 24 24 25 25 6 6 26 26 1 1 1 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 4 15 27 28 8 16 17 8 16 17 8 16 17 9 12 9 12 9 12 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 13 26 13 26 13 24 25 13 24 25 13 24 25 6 22 23 6 22 23 6 22 23 3 12 3 12 3 12 3 10 3 10 29 30 31 29 30 31 29 30 31 -2.4187 178.5668 -77.0485 46.5019 163.1282 -26.8573 -149.3307 92.9843 -147.0948 90.4319 -27.2532 89.6804 -32.7929 -150.4779 24.8145 -151.6239 147.9487 -28.4898 -91.349 92.2126 168.7919 47.3417 -69.0327 52.1924 -69.2578 174.3678 -68.3836 170.1661 53.7918 68.6282 -110.2933 -178.5135 2.565 -57.4738 123.6047 19.8252 -100.6593 141.471 142.1021 21.6176 -96.2521 -99.782 139.7335 21.8638 -12.7712 107.9858 -134.6727 163.449 -75.794 41.5475 0.2978 179.7103 -175.4685 3.944 -50.6188 -173.4961 71.0496 70.6383 -52.239 -167.6932 -172.632 64.4907 -50.9636 -4.6292 -124.7392 117.2026 115.9891 -4.1209 -122.1791 -126.1415 113.7485 -4.3097 -157.0852 22.9381 -33.4819 146.5414 79.6584 -100.3183 -176.9599 3.0163 3.5833 -176.4404 -171.5301 -50.9817 68.8443 67.3775 -172.074 -52.2481 -59.723 60.8254 -179.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 7092 LenP2D= 24126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.05D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00329 0.00377 0.00551 0.00584 0.00804 0.00967 0.01167 0.01991 0.02013 0.02477 0.02783 0.03043 0.03525 0.04050 0.04414 0.04655 0.04728 0.04909 0.05121 0.05145 0.05502 0.05646 0.05651 0.05696 0.05831 0.05842 0.05960 0.06551 0.06954 0.07003 0.07854 0.08126 0.08450 0.08564 0.09384 0.09631 0.10942 0.11710 0.11717 0.13663 0.13781 0.15636 0.15996 0.16015 0.16056 0.16958 0.19945 0.20945 0.21456 0.22828 0.24575 0.24651 0.25041 0.26152 0.26600 0.26943 0.27339 0.27815 0.28541 0.28772 0.29319 0.30124 0.30975 0.31939 0.32413 0.32566 0.32622 0.32643 0.32756 0.32983 0.33108 0.33135 0.33165 0.33220 0.33261 0.33370 0.33428 0.33611 0.34031 0.34090 0.34759 0.37765 0.51348 0.56264 0.82651 1.00756 RFO step: Lambda=-1.15986389D-07. 1 2 3 0.00183256 0.00000195 0.00000000 0.00000170 0.00000093 0.00000093 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 R30 R31 R32 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 A55 A56 A57 A58 A59 A60 A61 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.63712 2.83399 2.36909 2.39832 2.96762 2.90121 2.92273 2.91964 2.93618 2.08567 2.09250 2.87413 2.57988 2.92256 2.09287 2.08399 2.94797 2.08584 2.08539 2.08857 2.09197 2.90326 2.08648 2.09805 2.79787 2.07313 2.89240 2.08643 2.08187 2.08975 2.08581 2.08391 2.03279 1.77369 2.01621 1.87012 1.93062 1.90188 1.96002 1.81968 1.96815 1.88192 1.98126 1.92873 1.88204 1.92275 2.13405 2.22333 1.92768 1.88480 1.92928 1.91034 1.92657 1.88409 1.82893 1.92245 1.95635 1.91529 1.96086 1.88008 1.83829 1.93714 1.91913 1.95311 1.95135 1.86600 1.97374 1.95018 1.91509 1.88343 1.87949 1.85689 2.14553 1.94369 2.19221 2.13239 2.12347 2.02720 2.11517 2.11997 2.04804 1.93301 1.89197 1.80420 1.94321 1.95912 1.92667 1.91276 1.93793 1.93426 1.88719 1.88636 1.90401 -0.01823 -3.09924 -1.48687 0.64979 2.69466 -0.63478 -2.79174 1.41563 -2.72521 1.40101 -0.67480 1.35935 -0.79761 -2.87342 0.44494 -2.61857 2.59492 -0.46858 -1.52546 1.69422 2.91874 0.83033 -1.22716 0.91652 -1.17189 3.05380 -1.21250 2.98227 0.92478 1.54288 -1.53617 -2.83420 0.36993 -0.68891 2.51522 0.60308 -1.45581 2.73435 2.75152 0.69263 -1.40040 -1.41477 2.80954 0.71650 -0.08151 2.03551 -2.18662 2.97698 -1.18919 0.87186 -0.02450 3.09979 -3.07380 0.05049 -0.91870 -3.04797 1.17998 1.15423 -0.97504 -3.03028 -3.05757 1.09635 -0.95889 -0.32476 -2.43133 1.75907 1.73898 -0.36759 -2.46036 -2.45309 1.72353 -0.36925 -2.69961 0.43935 -0.53337 2.60560 1.46469 -1.67954 -3.10054 0.04369 0.05746 -3.08149 -3.06324 -0.97952 1.13954 1.11344 -3.08603 -0.96697 -1.05651 1.02721 -3.13692 -0.00003 -0.00001 -0.00010 0.00006 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00007 0.00004 0.00016 -0.00011 0.00008 0.00008 -0.00011 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 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0.00143 0.00131 0.00144 0.00149 0.00137 0.00099 0.00120 0.00112 0.00101 0.00123 0.00114 -0.00007 0.00021 -0.00010 0.00019 0.00066 0.00077 0.00082 0.00072 0.00084 0.00089 0.00076 0.00088 0.00092 -0.00143 -0.00151 -0.00149 -0.00158 -0.00165 -0.00163 -0.00134 -0.00142 -0.00140 -0.00135 -0.00087 -0.00145 -0.00097 -0.00159 -0.00111 0.00113 0.00065 0.00086 0.00038 0.00049 0.00040 0.00043 0.00044 0.00036 0.00039 0.00041 0.00032 0.00035 -0.00006 -0.00007 -0.00009 0.00003 -0.00010 -0.00005 0.00015 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00013 -0.00001 -0.00004 -0.00011 0.00005 -0.00001 0.00001 0.00000 0.00005 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00002 -0.00008 -0.00007 0.00001 0.00011 -0.00017 -0.00023 0.00029 0.00008 0.00011 -0.00019 0.00010 -0.00016 0.00003 0.00008 -0.00008 0.00000 -0.00001 0.00006 0.00001 -0.00004 0.00008 -0.00009 -0.00011 -0.00007 0.00022 -0.00018 0.00018 -0.00006 -0.00002 0.00004 0.00007 -0.00012 0.00006 -0.00003 0.00006 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0.00051 0.00046 0.00042 0.00057 0.00086 0.00004 0.00067 -0.00014 0.00059 -0.00023 0.00165 0.00200 0.00186 0.00188 0.00224 0.00209 0.00194 0.00230 0.00215 0.00144 0.00152 0.00147 0.00152 0.00160 0.00155 -0.00055 0.00012 -0.00064 0.00003 0.00103 0.00126 0.00140 0.00113 0.00136 0.00150 0.00108 0.00131 0.00144 -0.00183 -0.00187 -0.00177 -0.00220 -0.00224 -0.00214 -0.00204 -0.00208 -0.00198 -0.00237 -0.00218 -0.00250 -0.00231 -0.00290 -0.00272 0.00228 0.00209 0.00164 0.00146 0.00082 0.00063 0.00068 0.00078 0.00059 0.00064 0.00067 0.00048 0.00053 2.63704 2.83399 2.36904 2.39851 2.96741 2.90125 2.92295 2.91958 2.93621 2.08563 2.09252 2.87415 2.57990 2.92239 2.09287 2.08395 2.94776 2.08587 2.08536 2.08860 2.09198 2.90326 2.08651 2.09803 2.79763 2.07308 2.89236 2.08644 2.08188 2.08972 2.08581 2.08386 2.03288 1.77353 2.01621 1.87022 1.93046 1.90176 1.96030 1.81949 1.96837 1.88185 1.98141 1.92848 1.88215 1.92271 2.13400 2.22343 1.92769 1.88488 1.92916 1.91033 1.92671 1.88398 1.82852 1.92236 1.95662 1.91523 1.96112 1.88011 1.83824 1.93716 1.91922 1.95319 1.95130 1.86591 1.97397 1.95010 1.91540 1.88317 1.87948 1.85666 2.14533 1.94398 2.19215 2.13223 2.12346 2.02738 2.11479 2.12005 2.04834 1.93326 1.89186 1.80394 1.94323 1.95915 1.92672 1.91272 1.93792 1.93436 1.88706 1.88645 1.90400 -0.01841 -3.10022 -1.48466 0.65211 2.69685 -0.63556 -2.79271 1.41444 -2.72570 1.40034 -0.67569 1.35841 -0.79874 -2.87477 0.44451 -2.61908 2.59432 -0.46926 -1.52588 1.69372 2.91884 0.83038 -1.22697 0.91692 -1.17153 3.05431 -1.21204 2.98269 0.92534 1.54374 -1.53613 -2.83352 0.36979 -0.68832 2.51499 0.60473 -1.45380 2.73620 2.75340 0.69487 -1.39831 -1.41282 2.81183 0.71866 -0.08007 2.03703 -2.18515 2.97850 -1.18759 0.87341 -0.02504 3.09991 -3.07443 0.05052 -0.91767 -3.04671 1.18138 1.15536 -0.97367 -3.02878 -3.05649 1.09766 -0.95745 -0.32659 -2.43320 1.75730 1.73679 -0.36983 -2.46251 -2.45512 1.72144 -0.37123 -2.70198 0.43717 -0.53587 2.60328 1.46178 -1.68225 -3.09826 0.04578 0.05911 -3.08003 -3.06242 -0.97889 1.14022 1.11422 -3.08544 -0.96633 -1.05584 1.02769 -3.13639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.008293 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.930496e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 14 14 14 15 15 15 11 14 11 13 5 6 7 11 8 16 17 9 12 10 18 19 9 20 21 22 23 13 24 25 13 26 15 27 28 29 30 31 1.3955 1.4997 1.2537 1.2691 1.5704 1.5353 1.5466 1.545 1.5538 1.1037 1.1073 1.5209 1.3652 1.5466 1.1075 1.1028 1.56 1.1038 1.1035 1.1052 1.107 1.5363 1.1041 1.1102 1.4806 1.0971 1.5306 1.1041 1.1017 1.1058 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 11 5 5 5 6 6 7 4 4 4 8 8 16 4 4 9 4 4 4 10 10 18 5 5 5 9 9 20 6 6 6 8 8 22 7 7 7 13 13 24 1 1 2 6 6 13 3 3 10 1 1 1 15 15 27 14 14 14 29 29 30 1 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 7 11 7 11 11 8 16 17 16 17 17 9 12 12 10 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 13 24 25 24 25 25 2 4 4 13 26 26 10 12 12 15 27 28 27 28 28 29 30 31 30 31 31 116.4706 101.6249 115.5206 107.15 110.6161 108.9695 112.3007 104.2598 112.7665 107.8264 113.518 110.5084 107.8328 110.1657 122.2721 127.3875 110.4477 107.9911 110.5396 109.4545 110.3842 107.9505 104.7898 110.1484 112.0904 109.7382 112.3489 107.7208 105.3261 110.9897 109.9582 111.905 111.8039 106.9141 113.0868 111.7369 109.7268 107.9128 107.6869 106.392 122.9296 111.365 125.6043 122.1768 121.6661 116.1502 121.1904 121.4654 117.344 110.7531 108.4019 103.3728 111.3376 112.2495 110.3899 109.5931 111.0353 110.825 108.1277 108.0803 109.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 11 11 11 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 7 7 4 4 4 16 16 16 17 17 17 4 4 4 12 12 12 4 4 9 9 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 24 24 25 25 6 6 26 26 1 1 1 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 4 15 27 28 8 16 17 8 16 17 8 16 17 9 12 9 12 9 12 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 13 26 13 26 13 24 25 13 24 25 13 24 25 6 22 23 6 22 23 6 22 23 3 12 3 12 3 12 3 10 3 10 29 30 31 29 30 31 29 30 -1.0446 -177.5736 -85.1912 37.2304 154.3924 -36.3703 -159.9551 81.1097 -156.143 80.2722 -38.663 77.8849 -45.6999 -164.6351 25.493 -150.0329 148.6781 -26.8478 -87.4025 97.0716 167.2317 47.5746 -70.3112 52.5126 -67.1445 174.9697 -69.4711 170.8717 52.9859 88.4004 -88.0163 -162.3876 21.1957 -39.4719 144.1114 34.5538 -83.4115 156.6665 157.6503 39.6851 -80.2369 -81.0601 160.9746 41.0527 -4.6699 116.6262 -125.2843 170.5683 -68.1355 49.9539 -1.4036 177.605 -176.1156 2.8929 -52.6377 -174.6357 67.6078 66.1325 -55.8655 -173.6221 -175.1857 62.8163 -54.9402 -18.6076 -139.3052 100.7875 99.6364 -21.0612 -140.9685 -140.5515 98.7508 -21.1565 -154.6765 25.1729 -30.5597 149.2896 83.9203 -96.2303 -177.6477 2.5034 3.2924 -176.5565 -175.5106 -56.1223 65.2908 63.7954 -176.8162 -55.4032 -60.5338 58.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259753 0.000000 5.613624 4.862234 0.000000 2.368592 2.477701 4.160703 0.000000 2.932955 3.433374 5.538053 1.547798 0.000000 3.702940 2.849245 3.563515 1.528139 2.420487 0.000000 2.827628 3.518439 3.649777 1.538069 2.596251 2.515134 0.000000 4.002229 3.705365 5.968532 2.466557 1.542296 2.434730 3.801773 0.000000 4.425061 3.439405 4.901312 2.473311 2.481828 1.498584 3.754516 1.543616 0.000000 3.567091 3.688447 2.378772 2.525679 3.924380 2.898763 1.529082 4.870203 4.378972 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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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13232 0.85933 0.94459 0.89084 0.99860 1.23847 1.20980 0.15194 0.45344 0.38587 1.13244 0.85920 0.97308 0.83198 1.29789 1.03427 1.08411 0.41901 0.35757 0.19250 1.13244 0.85922 0.97360 0.83889 1.12176 1.16627 1.11739 0.31178 0.29496 0.37713 1.17428 0.81373 0.72027 0.62604 0.85328 0.88997 0.87483 -0.03444 -0.01964 -0.03160 1.17428 0.81411 0.72168 0.66416 0.93523 0.82971 0.90167 0.26852 0.08279 0.17007 1.17449 0.81374 0.76466 0.36742 0.86345 0.91715 0.76979 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0.23255 -3.5149 3.3618 -1.8280 5.1959 -87.1783 -91.0006 -90.5143 13.7029 -0.1932 2.0073 2.3861 -1.4362 -0.9499 13.7029 -0.1932 2.0073 -21.8545 26.9204 14.6249 -15.3429 23.3808 15.8015 24.4849 -1.8222 6.8176 3.4900 -1972.0477 -1531.7290 -505.6506 72.3295 30.3779 39.2488 -19.3767 41.4435 -14.8795 -657.9382 -427.8770 -316.0605 -5.2136 2.6243 -21.1961 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328348 0.000000 5.546673 5.279287 0.000000 2.430110 2.492794 4.242779 0.000000 3.188172 3.268199 5.614173 1.570396 0.000000 3.729452 2.842892 3.639232 1.535254 2.407236 0.000000 2.799411 3.693200 3.719595 1.546640 2.636493 2.534015 0.000000 4.098296 3.225626 6.074706 2.466243 1.553759 2.449702 3.862878 0.000000 4.547831 3.235518 4.986968 2.506019 2.466834 1.520923 3.800849 1.560001 0.000000 3.415167 4.002350 2.447575 2.540707 3.968754 2.921296 1.546554 4.914455 4.426153 0.000000 1.395506 1.253668 4.876178 1.545008 2.506808 2.507220 2.567620 3.052187 3.247593 3.136317 0.000000 4.497591 3.673619 2.400930 2.541466 3.665314 1.365215 2.887122 3.780199 2.588164 2.577222 3.396418 0.000000 4.430912 4.209834 1.269138 2.973908 4.361451 2.491730 2.572076 4.887855 3.939746 1.536340 3.697440 1.480570 0.000000 1.499681 2.760855 6.592680 3.825227 4.482412 4.954397 4.257141 5.147121 5.635325 4.627674 2.462148 5.673770 5.586053 0.000000 2.493685 3.327224 6.295645 4.566324 5.575572 5.466351 4.765392 6.195840 6.358133 4.630951 3.225916 5.858329 5.515468 1.530591 0.000000 2.918004 3.487690 6.435542 2.241808 1.103687 3.390272 3.098361 2.236265 3.441842 4.513561 2.670983 4.634439 5.170737 4.064891 5.353535 0.000000 4.015854 4.291046 5.665521 2.181040 1.107303 2.793807 2.719553 2.201320 2.887854 4.122650 3.447459 3.852372 4.479540 5.401452 6.447358 1.786831 0.000000 3.806155 4.578585 3.903384 2.162583 2.772095 2.810685 1.107497 4.002953 3.916821 2.181584 3.500245 3.080154 2.869347 5.291569 5.866941 3.355552 2.399632 0.000000 2.436474 4.008753 4.586843 2.192060 2.983548 3.494137 1.102801 4.395295 4.639070 2.190006 2.771649 3.953644 3.520561 3.827741 4.430210 3.049959 3.115391 1.787609 0.000000 3.905392 2.756056 6.608836 2.900756 2.194078 3.031885 4.404860 1.103779 2.194306 5.373865 2.900002 4.354055 5.420252 4.672276 5.768920 2.474172 3.093961 4.764353 4.802783 0.000000 5.070912 4.294215 6.906723 3.430586 2.218472 3.343288 4.683643 1.103543 2.227243 5.825800 4.121645 4.593501 5.755759 6.106686 7.235862 2.742794 2.464914 4.620146 5.184830 1.782595 0.000000 4.922038 3.123711 5.318223 3.233868 3.355042 2.176918 4.599874 2.222967 1.105226 5.009845 3.546383 2.991158 4.381811 5.784887 6.393097 4.199086 3.934607 4.866567 5.418927 2.375290 2.851857 0.000000 5.521039 4.331271 5.182811 3.284420 3.081857 2.165205 4.335499 2.223059 1.107023 4.938478 4.267517 2.871856 4.269142 6.686729 7.396916 4.116372 3.129994 4.180503 5.248139 3.047772 2.420205 1.777344 0.000000 4.205327 5.069684 2.595225 3.512906 4.810120 3.917053 2.208096 5.874589 5.408313 1.104117 4.152278 3.426709 2.150087 5.365373 5.259621 5.293901 4.790120 2.518504 2.573988 6.396644 6.720430 6.046054 5.808231 0.000000 2.943733 3.587757 2.908582 2.845704 4.361950 3.355764 2.187144 5.236291 4.814932 1.110243 2.849013 3.109966 2.151609 3.895555 3.648057 4.753558 4.751112 3.097858 2.496923 5.478593 6.245008 5.220395 5.503329 1.773019 0.000000 5.525398 4.411416 2.629028 3.549830 4.492313 2.154030 3.955957 4.314573 2.878284 3.555648 4.346058 1.097054 2.197119 6.630157 6.749293 5.520221 4.615944 4.017644 5.036118 4.895075 4.998672 3.057125 2.870888 4.287595 4.065789 0.000000 2.124490 2.442784 7.073306 4.058261 4.513895 5.017387 4.834733 4.864130 5.423870 5.282944 2.583831 5.864877 6.031033 1.104090 2.188952 4.093294 5.543227 5.826872 4.557746 4.183689 5.784272 5.417509 6.514299 6.140512 4.603343 6.731604 0.000000 2.055963 3.751656 7.375213 4.450238 4.894593 5.745741 4.701604 5.722156 6.403017 5.226908 3.282056 6.516735 6.356603 1.101678 2.198486 4.266250 5.726343 5.661804 4.039734 5.274038 6.587751 6.654202 7.418947 5.831989 4.562297 7.521189 1.811154 0.000000 3.447281 4.133594 7.307583 5.609137 6.521373 6.490720 5.856406 7.063446 7.288097 5.721695 4.201314 6.900335 6.579222 2.168132 1.105849 6.209720 7.432404 6.953627 5.467830 6.521296 8.077731 7.236545 8.353304 6.311719 4.714683 7.751724 2.549770 2.540808 0.000000 2.731293 4.011720 6.004248 4.716674 5.833621 5.686510 4.548999 6.661597 6.767670 4.260961 3.628195 5.926082 5.320525 2.184903 1.103762 5.636474 6.570210 5.622663 4.105193 6.391563 7.700183 6.930069 7.740058 4.684005 3.254921 6.862368 3.107508 2.551147 1.789060 0.000000 2.800518 2.858803 5.691732 4.383661 5.538903 4.993395 4.724479 5.961926 5.884325 4.382218 3.043463 5.254899 4.986232 2.181493 1.102758 5.516995 6.433967 5.825076 4.644182 5.540991 7.042639 5.787810 6.913504 5.112786 3.371050 6.041544 2.513760 3.111036 1.787711 1.797387 0.000000 0.7303434 0.5374344 0.3836071 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 7074 LenP2D= 23983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.20D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.298301101466 -691.412984558234 -0.114683456768 -691.500136123190 -0.087151564956 -690.951149866940 0.548986256250 -691.596051364010 -0.644901497070 -691.643821116817 -0.047769752807 -691.645231184366 -0.001410067549 -691.645284182905 -0.000052998539 -691.645307169122 -0.000022986217 -691.645309906007 -0.000002736885 -691.645273141262 0.000036764744 -691.645273525312 -0.000000384049 -691.645273419367 0.000000105945 -691.645273591014 -0.000000171647 -691.645273594845 -0.000000003831 -691.645273595642 -0.000000000797 -691.645273595720 -0.000000000078 -691.645273595708 0.000000000012 -691.645273596 18 6.890657267183e+02 -3.723251163949e+03 1.288046861626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38286100e+00 1.32264370e+00 -7.19172220e-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 31 8 8 8 6 6 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 0.000396613 0.004234131 -0.019889531 0.005975107 -0.007675745 0.070687316 0.054155246 -0.061145564 0.014994287 0.006337187 -0.000779144 -0.000076055 -0.005935559 0.004992061 -0.007500516 -0.015916962 0.015472124 -0.006700638 -0.007619873 -0.000836696 -0.011459450 -0.004569606 0.012095133 0.003036278 0.006670501 0.006629175 0.010509254 -0.007401458 -0.007945965 -0.008379032 0.001904308 0.008543433 -0.053410209 0.015033768 -0.019719099 0.001897590 -0.043636271 0.050884328 -0.010443984 -0.008280645 0.005432105 -0.003921815 0.001303082 -0.009242577 0.006188317 0.000549167 -0.000664983 -0.000453448 0.002687757 -0.002442877 -0.000204698 0.001233424 0.001321478 0.003015297 0.002449411 0.000952772 0.001948303 -0.000237278 -0.000369709 0.000392462 -0.000040117 0.001050407 -0.000291194 0.000130010 -0.000314125 -0.001261262 0.000583763 -0.001707392 0.000394216 0.001960294 0.001305102 0.003408064 0.000310534 0.001830056 0.001293944 0.003800919 0.002220814 0.002093464 -0.002505575 -0.001532332 0.000892131 -0.004078194 -0.002658365 0.005705937 -0.005680339 -0.000630670 0.001398443 -0.000304375 -0.000499157 -0.005688476 0.000725160 0.001201282 0.001825000 0.070687316 0.015542850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.659913589798 -691.659964228431 -0.000050638632 -691.659961747951 0.000002480480 -691.659964889566 -0.000003141615 -691.659964947204 -0.000000057638 -691.659964991107 -0.000000043903 -691.659964994635 -0.000000003528 -691.659964994754 -0.000000000119 -691.659964994776 -0.000000000021 -691.659964994789 -0.000000000014 -691.659964995 10 6.882723265522e+02 -3.698101632553e+03 1.275983515034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814058 -18.768605 -18.740489 -10.036314 -9.977943 -9.964824 -9.942793 -9.935582 -9.914188 -9.909019 -9.908577 -9.905145 -9.904688 -9.902985 -9.900786 -1.015266 -0.937753 -0.932777 -0.801901 -0.727943 -0.715035 -0.695862 -0.659275 -0.624429 -0.602248 -0.569402 -0.544516 -0.518906 -0.500391 -0.479599 -0.447953 -0.434014 -0.426533 -0.420969 -0.410266 -0.398550 -0.390969 -0.385849 -0.375590 -0.364833 -0.356673 -0.354382 -0.345020 -0.339528 -0.332924 -0.323169 -0.312834 -0.310261 -0.301314 -0.296454 -0.293947 -0.290342 -0.265013 -0.235021 -0.229832 -0.187872 -0.088159 -0.057395 0.009735 0.045477 0.074810 0.078822 0.085157 0.098075 0.099799 0.111807 0.118649 0.120754 0.128349 0.130540 0.139248 0.142465 0.154043 0.157234 0.159243 0.170518 0.179791 0.184581 0.185990 0.189907 0.191703 0.193280 0.205056 0.209716 0.214159 0.231311 0.241502 0.242653 0.255044 0.267643 0.270312 0.276046 0.284382 0.289650 0.297840 0.306013 0.311072 0.319813 0.326918 0.335803 0.348338 0.357789 0.366257 0.375889 0.386912 0.389926 0.408973 0.411863 0.417756 0.431830 0.442662 0.456660 0.461822 0.480677 0.482370 0.507244 0.517648 0.537197 0.544625 0.557371 0.566462 0.588627 0.609150 0.619837 0.650287 0.652180 0.702702 0.704693 0.758184 0.777271 0.794991 0.811717 0.828023 0.842537 0.871374 0.879533 0.880431 0.906573 0.923761 0.929409 0.935036 0.976523 0.987344 0.998387 1.023233 1.028299 1.033366 1.055862 1.071835 1.090637 1.105530 1.131173 1.141792 1.154288 1.175981 1.186031 1.215697 1.258470 1.268028 1.296318 1.325503 1.351524 1.455027 1.482045 1.696679 1.719410 1.789706 22.350560 22.471004 22.483815 22.545824 22.564174 22.599951 22.607493 22.636362 22.661279 22.672770 22.712221 22.740551 41.514872 41.565933 41.575011 29.115464 29.116484 29.117245 15.955972 15.956977 15.959623 15.956132 15.954760 15.956969 15.957096 15.956722 15.952860 15.958031 15.955628 15.956785 2.479976 2.810197 2.621361 1.402737 1.389496 1.555936 1.548305 1.537372 1.550532 1.621499 1.409672 1.411590 1.464360 1.645474 1.351982 1.084139 1.205569 1.138011 1.874966 1.311613 1.438341 1.379126 1.515385 1.217762 1.235610 1.488183 1.418232 1.434926 1.338448 1.407350 1.693444 1.334456 1.304930 1.701750 1.374894 1.512996 1.579499 2.323217 2.093909 1.771927 2.330242 1.807516 2.291840 1.725431 2.066868 1.278885 1.103201 1.182055 1.093583 1.209226 1.121952 1.234871 1.095733 1.341719 1.545311 1.146607 1.522563 1.116585 1.398724 1.324869 1.419659 1.080814 1.396871 1.401577 1.400214 1.173456 1.583490 1.419042 1.845437 1.172839 1.470103 1.404371 1.230447 1.493222 1.731452 1.648254 1.512509 1.628841 1.314967 1.566451 1.912106 1.541878 1.667212 1.420082 1.629694 2.231542 1.739738 2.095472 2.123296 2.017570 2.137512 1.891620 1.823978 2.489552 2.361178 2.406151 2.286995 2.164488 2.046743 2.036291 2.586103 2.458492 2.643666 2.263566 2.207461 2.076722 1.868093 2.120864 2.030243 2.235144 2.120932 2.127746 2.272628 2.498273 2.525990 2.563965 2.670387 2.531955 2.547852 2.717670 2.837123 2.946832 2.825431 2.927572 2.968757 2.833601 2.894491 2.949564 2.983614 3.047267 3.056301 2.737043 2.628150 2.560530 2.664789 2.730251 2.666888 2.753666 2.789948 2.754523 2.804190 2.815628 2.890783 2.831170 2.740024 3.142458 3.114540 3.010851 2.891821 5.139588 5.136237 5.418973 57.412347 57.402686 57.405693 57.401090 57.413892 57.404251 57.387165 57.396019 57.384999 57.381437 57.396070 57.399662 105.847846 105.842197 105.838582 6.882723265522D+02 PT2518.200S 2018-03-25T17:07:37.000+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 31 O O O C C 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 -0.265204 -0.182045 -0.193442 0.133280 -0.562226 0.503149 -0.530968 -0.446856 -0.594681 -0.532767 0.188130 -0.552068 0.163125 -0.262039 -0.683715 0.250816 0.237532 0.222461 0.239656 0.229771 0.228242 0.258101 0.239030 0.247531 0.241596 0.265634 0.226957 0.219667 0.225470 0.226976 0.258885 0.00000 -9.96482 -9.94279 -9.93558 -9.91419 -9.90902 -9.90858 -9.90514 -9.90469 -9.90299 -9.90079 -1.01527 -0.93775 -0.93278 -0.80190 -0.72794 -0.71503 -0.69586 -0.65928 -0.62443 -0.60225 -0.56940 -0.54452 -0.51891 -0.50039 -0.47960 -0.44795 -0.43401 -0.42653 -0.42097 -0.41027 -0.39855 -0.39097 -0.38585 -0.37559 -0.36483 -0.35667 -0.35438 -0.34502 -0.33953 -0.33292 -0.32317 -0.31283 -0.31026 -0.30131 -0.29645 -0.29395 -0.29034 -0.26501 -0.23502 -0.22983 -0.18787 -0.08816 -0.05740 0.00974 0.04548 0.07481 0.07882 0.08516 0.09807 0.09980 0.11181 0.11865 0.12075 0.12835 0.13054 0.13925 0.14247 0.15404 0.15723 0.15924 0.17052 0.17979 0.18458 0.18599 0.18991 0.19170 0.19328 0.20506 0.20972 0.21416 0.23131 0.24150 0.24265 0.25504 0.26764 0.27031 0.27605 0.28438 0.28965 0.29784 0.30601 0.31107 0.31981 0.32692 0.33580 0.34834 0.35779 0.36626 0.37589 0.38691 0.38993 0.40897 0.41186 0.41776 0.43183 0.44266 0.45666 0.46182 0.48068 0.48237 0.50724 0.51765 0.53720 0.54463 0.55737 0.56646 0.58863 0.60915 0.61984 0.65029 0.65218 0.70270 0.70469 0.75818 0.77727 0.79499 0.81172 0.82802 0.84254 0.87137 0.87953 0.88043 0.90657 0.92376 0.92941 0.93504 0.97652 0.98734 0.99839 1.02323 1.02830 1.03337 1.05586 1.07184 1.09064 1.10553 1.13117 1.14179 1.15429 1.17598 1.18603 1.21570 1.25847 1.26803 1.29632 1.32550 1.35152 1.45503 1.48204 1.69668 1.71941 1.78971 22.35056 22.47100 22.48382 22.54582 22.56417 22.59995 22.60749 22.63636 22.66128 22.67277 22.71222 22.74055 41.51487 41.56593 41.57501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 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-0.13988 -0.03273 0.01427 -0.08527 -0.01920 -0.00313 0.04369 -0.13784 -0.02561 0.00719 0.01728 -0.03757 0.01536 0.02802 -0.00850 0.02881 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13241 0.85925 0.94952 0.90789 1.00132 1.21924 1.19222 0.18598 0.43783 0.38732 1.13252 0.85914 0.97499 0.85858 1.27896 1.04926 1.05039 0.43098 0.38062 0.21367 1.13255 0.85913 0.97703 0.86658 1.09741 1.13982 1.12285 0.33054 0.31392 0.39527 1.17433 0.81375 0.71907 0.63721 0.84360 0.88244 0.87154 -0.01636 -0.00338 -0.00497 1.17433 0.81410 0.72338 0.66451 0.93337 0.82030 0.89276 0.28740 0.08216 0.13164 1.17455 0.81379 0.76458 0.39596 0.84498 0.90673 0.76843 -0.11637 -0.07736 0.03281 1.17428 0.81418 0.72054 0.67432 0.93768 0.85139 0.87537 0.23328 0.07957 0.14262 1.17430 0.81425 0.72305 0.63477 0.88904 0.90055 0.86645 0.15248 0.18423 0.11740 1.17426 0.81420 0.72370 0.66265 0.90367 0.85099 0.92507 0.17703 0.11466 0.21458 1.17425 0.81413 0.72372 0.65960 0.89445 0.89024 0.89824 0.14164 0.13876 0.18516 1.17467 0.81377 0.80329 0.27942 0.84361 0.72599 0.85325 0.05326 0.16776 0.06457 1.17436 0.81397 0.74450 0.61630 0.90227 0.89211 0.83548 0.20625 0.12766 0.21696 1.17466 0.81390 0.79439 0.35163 0.81243 0.86412 0.77695 0.07044 0.05149 0.11166 1.17445 0.81419 0.75118 0.60862 0.72546 0.92442 0.92155 0.09277 0.09632 0.15634 1.17423 0.81440 0.72775 0.67628 0.93159 0.86227 0.92572 0.22410 0.11620 0.21046 0.51360 0.24283 0.51261 0.25736 0.51225 0.27636 0.51092 0.25113 0.51408 0.24427 0.51458 0.26075 0.50765 0.23585 0.50927 0.25783 0.50861 0.24353 0.50680 0.25323 0.50995 0.22938 0.51040 0.25511 0.51584 0.25970 0.50664 0.27290 0.50844 0.26496 0.50804 0.23848 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 31 O O O C C 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 -0.272988 -0.229115 -0.235108 0.082768 -0.523931 0.491909 -0.503223 -0.456529 -0.560825 -0.520200 0.220411 -0.529856 0.178330 -0.265299 -0.663007 0.243569 0.230031 0.211394 0.237949 0.241646 0.224671 0.256502 0.232902 0.247860 0.239975 0.260667 0.234490 0.224461 0.220460 0.226605 0.253480 0.00000 -1.44554204e+00 1.31848892e+00 -6.94688024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6742 3.3513 -1.7657 5.2772 -86.8818 -92.3809 -90.2896 15.3386 0.4869 0.0142 2.9690 -2.5302 -0.4388 15.3386 0.4869 0.0142 -29.0915 30.5435 24.0283 -17.5218 23.0678 17.8744 25.5369 -4.9128 8.6868 5.8466 -1975.3838 -1572.0396 -542.5173 93.1721 51.5687 54.9678 -32.8534 60.2781 -32.1433 -677.3130 -437.7443 -331.2064 -17.3590 13.3235 -15.2214 0 -691.659965 5.649E-9 2.963E-5 2.2073554,-1.8811139,-0.3262414,11.4038845,0.3620015,0.0105408 C01 [X(C12H16O3)] -1.445542 1.3184889 -0.694688 @ -0.000013852 0.000026997 0.000048293 0.000005046 -0.000038299 -0.000094785 0.000020822 -0.000061419 0.000011245 -0.000038525 0.000030712 0.000025697 -0.000027690 -0.000059981 0.000015095 -0.000032585 0.000008033 0.000018866 0.000047544 -0.000057373 -0.000023271 0.000045447 0.000014765 -0.000010295 0.000004739 -0.000003786 -0.000053283 -0.000008785 0.000066208 -0.000001103 -0.000019624 0.000067501 0.000050212 0.000045459 -0.000026889 -0.000022340 -0.000048870 0.000101046 0.000051474 -0.000001384 -0.000048386 -0.000004034 -0.000011944 0.000033563 0.000005460 0.000017840 -0.000000070 -0.000010593 0.000029159 -0.000001924 0.000009214 -0.000001407 -0.000012695 -0.000013239 0.000015812 0.000019566 0.000000571 -0.000022015 -0.000006715 0.000014268 -0.000031157 0.000001004 0.000019515 -0.000015694 0.000005242 0.000012617 -0.000009914 0.000003939 0.000021392 0.000013017 -0.000009642 0.000003437 0.000012161 -0.000031927 -0.000009160 -0.000005652 0.000014728 -0.000004483 0.000007717 0.000003357 -0.000011534 0.000011593 -0.000006100 -0.000021621 0.000009516 -0.000011213 -0.000019040 0.000005044 -0.000007905 -0.000003507 -0.000001822 -0.000012336 -0.000005068 192.12659999999994 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278206 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16905.inp" -scrdir="/scratch/" chk=000278206-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 000278206 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 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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| 0.000230 0.000066 0.069922 0.021021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.778794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.1858729859 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328348 0.000000 5.546672 5.279286 0.000000 2.430110 2.492794 4.242779 0.000000 3.188172 3.268199 5.614173 1.570396 0.000000 3.729452 2.842891 3.639232 1.535254 2.407235 0.000000 2.799411 3.693200 3.719595 1.546640 2.636493 2.534015 0.000000 4.098296 3.225626 6.074706 2.466243 1.553760 2.449702 3.862878 0.000000 4.547831 3.235517 4.986968 2.506019 2.466834 1.520922 3.800848 1.560001 0.000000 3.415167 4.002349 2.447575 2.540708 3.968754 2.921297 1.546553 4.914455 4.426153 0.000000 1.395506 1.253667 4.876177 1.545008 2.506808 2.507220 2.567620 3.052187 3.247594 3.136317 0.000000 4.497590 3.673618 2.400930 2.541465 3.665314 1.365215 2.887121 3.780199 2.588164 2.577223 3.396417 0.000000 4.430912 4.209833 1.269138 2.973908 4.361450 2.491730 2.572075 4.887854 3.939745 1.536340 3.697440 1.480570 0.000000 1.499681 2.760856 6.592680 3.825227 4.482412 4.954397 4.257141 5.147121 5.635325 4.627673 2.462148 5.673770 5.586053 0.000000 2.493685 3.327224 6.295645 4.566324 5.575573 5.466351 4.765392 6.195840 6.358133 4.630951 3.225917 5.858329 5.515468 1.530591 0.000000 2.918004 3.487690 6.435541 2.241808 1.103687 3.390272 3.098361 2.236265 3.441843 4.513561 2.670983 4.634438 5.170736 4.064891 5.353535 0.000000 4.015854 4.291045 5.665521 2.181040 1.107303 2.793807 2.719553 2.201320 2.887854 4.122650 3.447460 3.852372 4.479540 5.401452 6.447359 1.786831 0.000000 3.806155 4.578584 3.903384 2.162583 2.772094 2.810685 1.107497 4.002952 3.916820 2.181584 3.500245 3.080154 2.869347 5.291568 5.866941 3.355551 2.399632 0.000000 2.436474 4.008753 4.586844 2.192060 2.983547 3.494137 1.102801 4.395295 4.639070 2.190006 2.771649 3.953644 3.520561 3.827740 4.430210 3.049959 3.115391 1.787609 0.000000 3.905392 2.756056 6.608836 2.900756 2.194079 3.031884 4.404861 1.103779 2.194306 5.373866 2.900003 4.354054 5.420252 4.672277 5.768920 2.474173 3.093961 4.764353 4.802784 0.000000 5.070912 4.294214 6.906723 3.430586 2.218472 3.343287 4.683643 1.103543 2.227244 5.825800 4.121645 4.593501 5.755758 6.106686 7.235862 2.742795 2.464915 4.620146 5.184830 1.782594 0.000000 4.922037 3.123711 5.318222 3.233867 3.355042 2.176918 4.599873 2.222966 1.105225 5.009844 3.546382 2.991157 4.381810 5.784887 6.393097 4.199086 3.934607 4.866566 5.418927 2.375289 2.851856 0.000000 5.521039 4.331270 5.182810 3.284420 3.081857 2.165205 4.335499 2.223060 1.107023 4.938478 4.267517 2.871855 4.269142 6.686729 7.396916 4.116372 3.129994 4.180502 5.248139 3.047772 2.420206 1.777344 0.000000 4.205327 5.069683 2.595225 3.512907 4.810119 3.917053 2.208095 5.874589 5.408313 1.104117 4.152278 3.426708 2.150088 5.365372 5.259620 5.293901 4.790120 2.518504 2.573988 6.396644 6.720430 6.046053 5.808231 0.000000 2.943733 3.587756 2.908581 2.845704 4.361949 3.355764 2.187144 5.236290 4.814932 1.110242 2.849013 3.109965 2.151608 3.895555 3.648057 4.753558 4.751112 3.097858 2.496923 5.478593 6.245008 5.220395 5.503328 1.773018 0.000000 5.525398 4.411416 2.629028 3.549829 4.492313 2.154030 3.955956 4.314573 2.878284 3.555648 4.346058 1.097055 2.197118 6.630157 6.749294 5.520221 4.615945 4.017644 5.036118 4.895075 4.998672 3.057125 2.870887 4.287595 4.065788 0.000000 2.124491 2.442784 7.073306 4.058261 4.513895 5.017387 4.834734 4.864130 5.423870 5.282944 2.583831 5.864877 6.031032 1.104091 2.188953 4.093295 5.543228 5.826872 4.557747 4.183689 5.784272 5.417509 6.514299 6.140512 4.603344 6.731605 0.000000 2.055963 3.751655 7.375212 4.450237 4.894592 5.745740 4.701604 5.722155 6.403016 5.226907 3.282056 6.516734 6.356602 1.101677 2.198486 4.266249 5.726342 5.661803 4.039733 5.274038 6.587751 6.654201 7.418947 5.831989 4.562297 7.521188 1.811154 0.000000 3.447281 4.133594 7.307583 5.609137 6.521373 6.490720 5.856406 7.063446 7.288097 5.721694 4.201314 6.900335 6.579221 2.168132 1.105848 6.209720 7.432404 6.953627 5.467830 6.521297 8.077732 7.236545 8.353304 6.311718 4.714683 7.751724 2.549771 2.540808 0.000000 2.731293 4.011720 6.004248 4.716674 5.833620 5.686510 4.548999 6.661596 6.767670 4.260961 3.628195 5.926082 5.320525 2.184902 1.103762 5.636474 6.570209 5.622662 4.105193 6.391563 7.700183 6.930069 7.740058 4.684004 3.254921 6.862369 3.107508 2.551146 1.789060 0.000000 2.800518 2.858804 5.691732 4.383661 5.538904 4.993395 4.724479 5.961926 5.884325 4.382218 3.043463 5.254899 4.986231 2.181493 1.102758 5.516995 6.433967 5.825076 4.644182 5.540991 7.042640 5.787810 6.913504 5.112786 3.371050 6.041544 2.513760 3.111035 1.787711 1.797387 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:31OO1O1CCC3CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s14;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7303435 0.5374345 0.3836071 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 7074 LenP2D= 23983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.20D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.314019395048 -691.416477413801 -0.102458018753 -691.466783326501 -0.050305912700 -691.048257078100 0.418526248401 -691.633628405471 -0.585371327371 -691.657419847824 -0.023791442352 -691.659760083407 -0.002340235583 -691.659976969022 -0.000216885616 -691.660012050883 -0.000035081861 -691.660016306698 -0.000004255814 -691.660021962808 -0.000005656110 -691.660022444249 -0.000000481441 -691.660022214677 0.000000229571 -691.660022525328 -0.000000310650 -691.660022544981 -0.000000019654 -691.660022546504 -0.000000001523 -691.660022546658 -0.000000000154 -691.660022546657 0.000000000002 -691.660022546672 -0.000000000015 -691.660022547 19 6.882721394952e+02 -3.698101543628e+03 1.275983508600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.51D+02 8.86D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 6.16D+01 2.78D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.25D-01 2.83D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 4.98D-05 5.11D-04. 52 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 3.78D-09 4.78D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 3.49D-13 6.05D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 3.45D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.132 5.515 150.931 8.529 -1.324 108.852 219.392 34.649 280.855 21.156 -2.211 205.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1882.800S 2018-03-25T17:15:34.000+02:00 -18.81409 -18.76862 -18.74049 -10.03633 -9.97793 -9.96483 -9.94279 -9.93557 -9.91419 -9.90902 -9.90858 -9.90513 -9.90469 -9.90298 -9.90079 -1.01527 -0.93776 -0.93278 -0.80190 -0.72794 -0.71504 -0.69586 -0.65927 -0.62443 -0.60225 -0.56940 -0.54452 -0.51891 -0.50039 -0.47960 -0.44796 -0.43402 -0.42654 -0.42097 -0.41027 -0.39855 -0.39097 -0.38585 -0.37559 -0.36483 -0.35667 -0.35438 -0.34502 -0.33952 -0.33292 -0.32317 -0.31283 -0.31026 -0.30132 -0.29645 -0.29395 -0.29034 -0.26503 -0.23503 -0.22983 -0.18787 -0.08815 -0.05740 0.00974 0.04546 0.07478 0.07882 0.08515 0.09806 0.09979 0.11180 0.11862 0.12075 0.12837 0.13054 0.13924 0.14247 0.15404 0.15723 0.15925 0.17053 0.17979 0.18459 0.18600 0.18990 0.19173 0.19328 0.20505 0.20972 0.21417 0.23131 0.24143 0.24264 0.25507 0.26765 0.27031 0.27606 0.28444 0.28965 0.29788 0.30602 0.31107 0.31984 0.32692 0.33581 0.34836 0.35782 0.36624 0.37588 0.38692 0.38991 0.40898 0.41185 0.41777 0.43181 0.44266 0.45667 0.46184 0.48066 0.48234 0.50725 0.51760 0.53718 0.54461 0.55735 0.56642 0.58864 0.60914 0.61987 0.65031 0.65219 0.70269 0.70472 0.75818 0.77729 0.79500 0.81169 0.82801 0.84256 0.87137 0.87953 0.88042 0.90657 0.92376 0.92940 0.93503 0.97655 0.98735 0.99837 1.02322 1.02833 1.03336 1.05586 1.07183 1.09063 1.10554 1.13118 1.14180 1.15430 1.17598 1.18604 1.21569 1.25847 1.26802 1.29633 1.32552 1.35154 1.45503 1.48206 1.69666 1.71937 1.78968 22.35056 22.47100 22.48382 22.54583 22.56417 22.59995 22.60749 22.63637 22.66128 22.67277 22.71222 22.74056 41.51485 41.56593 41.57500 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 31 O O O C C 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 -0.272845 -0.229027 -0.235112 0.082926 -0.523947 0.491669 -0.502979 -0.456585 -0.560782 -0.520286 0.220116 -0.529817 0.178376 -0.265359 -0.663199 0.243555 0.230009 0.211356 0.237918 0.241663 0.224678 0.256498 0.232904 0.247843 0.239981 0.260677 0.234557 0.224489 0.220486 0.226675 0.253562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.272845 -0.229027 -0.235112 0.082926 -0.050383 0.491669 -0.053705 0.009756 -0.071380 -0.032462 0.220116 -0.269141 0.178376 0.193687 0.037524 0.00000 1.21708924e+00 1.40806723e+00 9.19878941e-01 1.39132184e+02 5.51506711e+00 1.50930765e+02 8.52881894e+00 -1.32422037e+00 1.08851772e+02 -3.2053 -0.0009 -0.0008 -0.0006 4.8971 6.6377 29.8693 45.5813 69.4679 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 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|A|A|A 28.9126 45.5781 69.3426 89.8660 117.0175 150.1614 162.0928 169.4091 216.0900 242.0902 266.6641 298.9940 325.2208 385.9920 409.8484 429.3579 445.4002 477.6137 520.0162 546.8185 586.0777 632.3988 682.8397 712.5598 730.0349 756.9590 786.0757 814.6819 818.3380 854.8936 875.5655 903.3289 912.2696 918.9511 982.4941 1009.6984 1020.2902 1027.9141 1058.8697 1061.3979 1094.4221 1098.2050 1116.6324 1134.1348 1154.3104 1156.4246 1181.4738 1209.5355 1218.1654 1244.0125 1265.1907 1271.5242 1280.0121 1286.4729 1309.8846 1315.5187 1335.7354 1344.2379 1356.2087 1393.8298 1437.5770 1440.7449 1455.6840 1463.1588 1466.9346 1472.3498 1477.8578 1485.5896 1582.8092 1609.6324 1654.6274 2974.0805 2993.5851 2993.7992 2995.2478 3002.6511 3022.2353 3030.0639 3047.8330 3064.7115 3069.8039 3079.0093 3087.8865 3088.0893 3094.1884 3119.8330 3131.9543 5.4011 4.3125 3.4344 3.3955 2.5237 2.5373 4.0675 3.0692 1.7781 2.0079 1.9325 3.0545 2.8243 3.5819 5.4873 3.8747 4.2693 3.5941 2.7288 3.2471 2.5729 3.2918 3.1972 5.1177 3.4959 2.3325 2.0431 2.2470 1.4690 2.3712 1.9839 1.6492 1.8435 2.1369 2.1720 2.6354 2.2322 1.9246 2.4655 3.8720 2.2199 2.5184 2.8054 1.2082 1.6802 1.6151 1.8520 1.4055 1.7367 1.7058 1.8401 1.9579 1.1237 1.3745 1.3789 1.4571 1.9124 1.5215 1.2776 1.2294 1.0790 1.0791 1.1010 1.0840 1.0426 1.0845 1.0946 1.0515 10.0280 9.5888 8.8170 1.0667 1.0366 1.0610 1.0631 1.0638 1.0633 1.0594 1.0985 1.0939 1.1004 1.0990 1.1044 1.0981 1.1032 1.1062 1.0925 0.0027 0.0053 0.0097 0.0162 0.0204 0.0337 0.0630 0.0519 0.0489 0.0693 0.0810 0.1609 0.1760 0.3144 0.5431 0.4208 0.4990 0.4831 0.4348 0.5720 0.5207 0.7756 0.8783 1.5310 1.0977 0.7874 0.7438 0.8787 0.5796 1.0210 0.8961 0.7929 0.9040 1.0632 1.2353 1.5830 1.3691 1.1981 1.6287 2.5700 1.5666 1.7896 2.0609 0.9156 1.3190 1.2725 1.5232 1.2115 1.5184 1.5553 1.7354 1.8650 1.0848 1.3403 1.3939 1.4857 2.0104 1.6198 1.3845 1.4072 1.3138 1.3197 1.3745 1.3674 1.3219 1.3851 1.4086 1.3672 14.8020 14.6375 14.2224 5.5588 5.4732 5.6029 5.6196 5.6510 5.7220 5.7308 6.0123 6.0534 6.1095 6.1388 6.2047 6.1699 6.2231 6.3437 6.3140 1.3333 2.1473 2.4899 0.9703 0.1439 1.1117 0.9459 3.8179 4.0361 0.2564 1.0143 6.7049 9.4279 7.9581 0.4234 8.9311 2.2842 2.5794 3.6417 3.9851 0.8211 5.6055 1.9916 3.5695 5.4378 7.4954 4.8574 5.6506 1.0388 0.7949 5.4425 4.9558 16.3325 16.6354 8.3187 28.4874 20.5696 0.7722 142.8031 4.5158 49.3390 0.6091 204.2532 0.2859 7.4936 9.6333 20.0825 6.1613 15.0513 41.2565 43.2121 10.0478 3.7490 8.9548 1.2329 3.6611 26.3360 1.5450 0.3977 24.2243 14.6871 11.6243 13.2252 1.9510 16.9398 25.4154 11.4715 15.7144 197.8489 127.1862 94.8606 9.5969 17.0011 19.7619 8.7459 44.7402 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