Gaussian 09 GINC-KIMIK2026 CBGUSER 000096950 EM64L-G09RevD.01 28-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 240.16939999999988 0 1 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32263.inp" -scrdir="/scratch/" chk=000096950.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096950 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 16 16 16 12 12 12 12 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 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 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 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 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 9 19 8 10 5 8 9 11 20 21 7 8 12 10 13 10 14 22 15 23 16 24 17 18 16 25 26 27 28 29 30 31 32 33 34 35 1.3807 1.414 1.2269 1.2264 1.5055 1.4967 1.346 1.4957 1.0917 1.0976 1.3918 1.4726 1.4009 1.4705 1.4007 1.487 1.347 1.0899 1.3952 1.0869 1.3949 1.0867 1.5025 1.5057 1.393 1.0861 1.0861 1.0947 1.095 1.0947 1.0898 1.095 1.0964 1.0955 1.0952 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 4 4 4 11 11 20 7 7 8 6 6 10 2 2 4 1 1 4 3 3 7 5 5 14 6 6 15 7 7 16 11 11 17 12 12 16 13 13 15 14 14 14 27 27 28 14 14 14 30 30 31 1 1 1 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 8 9 9 11 20 21 20 21 21 8 12 12 10 13 13 4 6 6 4 10 10 7 9 9 14 22 22 15 23 23 16 24 24 17 18 18 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.7502 113.9646 125.6834 120.3519 111.5853 111.1952 109.0217 115.0008 106.2983 103.1249 120.5261 119.8445 119.6294 120.3579 120.0023 119.6398 121.2817 120.1038 118.6145 124.2564 114.0825 121.6612 120.6908 120.8211 118.4881 127.6971 115.2642 117.0346 120.0768 121.3204 118.6028 120.0163 121.3117 118.672 125.1836 120.4384 114.3763 120.0338 119.9737 119.9925 120.0262 119.9829 119.9909 110.4821 111.5768 110.3886 107.7771 108.7181 107.7906 115.3079 109.8681 109.6721 108.3263 105.5677 107.7851 111.2437 112.1288 108.058 109.6946 107.7537 107.7898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 20 20 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 1 1 4 4 5 5 22 22 6 6 23 23 7 7 24 24 11 11 11 18 18 18 11 11 11 17 17 17 12 12 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 9 9 19 19 19 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 4 10 33 34 35 11 20 21 11 20 21 2 6 2 6 1 10 1 10 14 22 14 22 14 22 10 13 10 13 2 4 2 4 15 23 15 23 3 9 3 9 16 24 16 24 3 7 3 7 17 18 17 18 16 25 16 25 15 26 15 26 27 28 29 27 28 29 30 31 32 30 31 32 13 26 13 26 90.0235 -89.9962 64.7793 -58.4787 -177.1309 -94.9326 34.9262 147.9619 85.1289 -145.0123 -31.9766 0.0596 179.9939 -179.9983 -0.064 -0.1837 179.8374 179.8814 -0.0974 122.5004 -58.2538 -5.3429 173.9029 -118.7579 60.4878 0.0179 -179.9914 -179.9683 0.0224 -179.9606 0.1042 0.0257 -179.9095 -0.0203 179.991 179.9933 0.0046 179.8867 -0.1747 -0.104 179.8345 -0.0084 179.9974 179.9824 -0.0119 0.1756 -179.7629 -179.8436 0.2179 179.9937 0.4923 0.7595 -178.7419 0.0041 -179.9973 179.9932 -0.0082 -0.0078 -179.9922 179.9866 0.0022 118.9148 -0.9659 -120.8008 -61.5572 178.5622 58.7273 -18.5661 104.1652 -137.5341 161.8813 -75.3874 42.9133 0.0099 179.9943 -179.9887 -0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9588 LenP2D= 31074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00394 0.00597 0.00729 0.00786 0.00840 0.00948 0.01216 0.01327 0.01448 0.01692 0.01748 0.01832 0.01910 0.02100 0.02115 0.02118 0.02158 0.02163 0.02173 0.02205 0.02815 0.04191 0.05038 0.05593 0.06205 0.07025 0.07054 0.07270 0.07367 0.09728 0.10206 0.10613 0.13093 0.14247 0.15601 0.15985 0.15998 0.16000 0.16000 0.16002 0.16005 0.16014 0.16024 0.16050 0.16124 0.16454 0.16869 0.21505 0.22000 0.22346 0.22591 0.24118 0.24292 0.24536 0.24894 0.25003 0.25035 0.25325 0.25486 0.25856 0.29197 0.31732 0.31857 0.32036 0.32188 0.32386 0.33817 0.33943 0.34098 0.34193 0.34226 0.34257 0.34278 0.34301 0.34448 0.34586 0.34767 0.34902 0.35030 0.35174 0.35189 0.35257 0.35272 0.35890 0.38348 0.39939 0.41434 0.41863 0.44050 0.45606 0.46025 0.46808 0.47604 0.55284 0.57834 0.60097 0.86672 0.93185 RFO step: Lambda=-5.46629669D-08. 1 2 3 0.00127968 0.00000332 0.00000000 0.00000117 0.00000024 0.00000024 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 R33 R34 R35 R36 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 2.61878 2.80173 2.41614 2.40904 2.86952 2.79437 2.63030 2.88683 2.08088 2.08904 2.68546 2.83286 2.67031 2.82119 2.67612 2.83451 2.57895 2.07736 2.66826 2.06806 2.66572 2.06827 2.87501 2.87077 2.67746 2.06966 2.06942 2.09474 2.08624 2.09462 2.08111 2.09566 2.09310 2.07930 2.08202 2.08065 2.16825 2.05967 2.11802 2.10519 1.93657 1.89381 1.90120 1.93577 1.89584 1.90007 2.10030 2.09081 2.09207 2.10987 2.09367 2.07964 2.11155 2.09944 2.07216 2.01683 2.13293 2.13305 2.11196 2.12548 2.04571 2.21581 1.99831 2.06906 2.09639 2.06306 2.12374 2.09486 2.06740 2.12093 2.10048 2.17629 2.00639 2.09629 2.09360 2.09330 2.09435 2.09400 2.09483 1.93485 1.95542 1.93529 1.88841 1.85899 1.88736 1.97063 1.93203 1.92199 1.89863 1.87715 1.85925 1.93737 1.94037 1.80240 1.90566 1.94106 1.93576 2.98356 -0.18693 1.17629 -0.94867 -3.02539 -1.72516 0.40571 2.47181 1.38988 -2.76243 -0.69633 -0.05132 3.09994 3.11662 -0.01531 0.00857 -3.10412 3.12292 0.01024 1.87405 -1.26497 -0.23218 2.91198 -2.31972 0.82445 -0.00269 3.14001 3.13970 -0.00079 -3.12047 0.01153 0.02033 -3.13086 -0.00019 3.14071 -3.14099 -0.00009 -3.13664 -0.00265 0.00386 3.13784 0.00136 -3.14147 -3.13914 0.00121 0.02202 -3.11190 3.13279 -0.00113 3.11872 -0.01469 -0.02554 3.12424 0.00061 -3.14085 -3.14028 0.00145 -0.00095 3.14022 -3.14127 -0.00010 2.07648 -0.03507 -2.14558 -1.07254 3.09910 0.98859 -0.25014 1.88321 -2.34861 2.89924 -1.25059 0.80078 -0.00003 -3.14121 3.14143 0.00025 0.00008 -0.00002 0.00008 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00010 0.00008 -0.00001 0.00008 -0.00007 -0.00002 0.00003 -0.00007 -0.00003 0.00002 -0.00004 0.00004 -0.00009 0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 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-0.00010 -0.00006 -0.00007 -0.00018 -0.00019 0.00003 0.00006 -0.00001 0.00002 -0.00012 -0.00018 -0.00016 0.00001 -0.00005 -0.00002 -0.00016 -0.00019 -0.00022 -0.00030 -0.00033 -0.00035 0.00006 0.00002 0.00006 0.00003 0.00008 0.00004 0.00005 -0.00001 -0.00008 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00003 -0.00010 0.00005 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00004 -0.00010 0.00010 0.00001 -0.00007 0.00007 0.00000 -0.00005 -0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00006 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00009 0.00000 0.00002 0.00001 0.00005 0.00000 -0.00004 0.00003 0.00004 -0.00007 0.00004 0.00000 0.00006 -0.00015 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0.00017 -0.00002 0.00014 -0.00012 -0.00020 0.00003 0.00007 0.00008 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00005 0.00007 -0.00018 0.00010 0.00009 -0.00003 0.00005 -0.00002 -0.00016 0.00004 0.00012 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00006 0.00002 0.00001 0.00009 0.00005 0.00000 -0.00017 0.00003 -0.00001 0.00005 0.00004 -0.00001 0.00008 -0.00018 0.00001 0.00350 0.00418 -0.00333 -0.00350 -0.00352 -0.00066 -0.00067 -0.00064 -0.00050 -0.00052 -0.00048 0.00012 0.00038 -0.00004 0.00022 0.00096 0.00029 0.00113 0.00045 -0.00033 -0.00033 -0.00028 -0.00028 -0.00033 -0.00033 0.00057 0.00035 0.00034 0.00012 -0.00048 -0.00073 -0.00025 -0.00050 -0.00002 0.00005 -0.00025 -0.00018 0.00009 0.00008 0.00030 0.00030 -0.00011 -0.00005 -0.00033 -0.00026 -0.00133 -0.00133 -0.00062 -0.00061 0.00001 0.00033 0.00001 0.00033 -0.00008 -0.00010 -0.00016 -0.00018 0.00001 0.00002 -0.00006 -0.00005 -0.00018 -0.00021 -0.00020 -0.00047 -0.00050 -0.00049 -0.00161 -0.00173 -0.00171 -0.00131 -0.00143 -0.00141 0.00009 0.00008 0.00011 0.00010 2.61898 2.80166 2.41627 2.40902 2.86951 2.79430 2.63028 2.88690 2.08081 2.08901 2.68547 2.83278 2.67036 2.82111 2.67615 2.83447 2.57896 2.07732 2.66821 2.06805 2.66566 2.06827 2.87505 2.87072 2.67748 2.06966 2.06941 2.09471 2.08621 2.09462 2.08112 2.09566 2.09309 2.07936 2.08193 2.08067 2.16842 2.05965 2.11816 2.10507 1.93637 1.89383 1.90128 1.93584 1.89589 1.90005 2.10031 2.09080 2.09207 2.10984 2.09366 2.07968 2.11152 2.09938 2.07223 2.01665 2.13303 2.13314 2.11193 2.12553 2.04569 2.21565 1.99836 2.06918 2.09638 2.06303 2.12377 2.09487 2.06738 2.12094 2.10048 2.17629 2.00639 2.09630 2.09360 2.09328 2.09435 2.09401 2.09482 1.93480 1.95540 1.93529 1.88847 1.85900 1.88736 1.97072 1.93208 1.92199 1.89847 1.87718 1.85924 1.93742 1.94041 1.80239 1.90574 1.94089 1.93577 2.98707 -0.18276 1.17296 -0.95217 -3.02892 -1.72582 0.40504 2.47117 1.38938 -2.76295 -0.69681 -0.05120 3.10031 3.11658 -0.01509 0.00953 -3.10382 3.12405 0.01069 1.87372 -1.26529 -0.23246 2.91171 -2.32005 0.82412 -0.00212 3.14036 3.14003 -0.00067 -3.12095 0.01080 0.02008 -3.13136 -0.00022 3.14077 -3.14125 -0.00027 -3.13655 -0.00257 0.00416 3.13814 0.00125 -3.14152 -3.13947 0.00095 0.02069 -3.11323 3.13217 -0.00175 3.11874 -0.01435 -0.02553 3.12457 0.00053 -3.14096 -3.14044 0.00127 -0.00094 3.14024 -3.14132 -0.00014 2.07630 -0.03528 -2.14578 -1.07301 3.09860 0.98810 -0.25175 1.88148 -2.35032 2.89794 -1.25202 0.79937 0.00006 -3.14113 3.14154 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.004854 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498986e-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 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 9 19 8 10 5 8 9 11 20 21 7 8 12 10 13 10 14 22 15 23 16 24 17 18 16 25 26 27 28 29 30 31 32 33 34 35 1.3858 1.4826 1.2786 1.2748 1.5185 1.4787 1.3919 1.5276 1.1012 1.1055 1.4211 1.4991 1.4131 1.4929 1.4161 1.5 1.3647 1.0993 1.412 1.0944 1.4106 1.0945 1.5214 1.5191 1.4169 1.0952 1.0951 1.1085 1.104 1.1084 1.1013 1.109 1.1076 1.1003 1.1018 1.101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 8 4 4 4 11 11 20 7 7 8 6 6 10 2 2 4 1 1 4 3 3 7 5 5 14 6 6 15 7 7 16 11 11 17 12 12 16 13 13 15 14 14 14 27 27 28 14 14 14 30 30 31 1 1 1 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 8 9 9 11 20 21 20 21 21 8 12 12 10 13 13 4 6 6 4 10 10 7 9 9 14 22 22 15 23 23 16 24 24 17 18 18 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 124.2317 118.0103 121.3535 120.6185 110.9572 108.5072 108.931 110.9112 108.6238 108.866 120.3386 119.7948 119.8666 120.8864 119.9587 119.1548 120.9829 120.2888 118.726 115.5559 122.2079 122.2146 121.0066 121.7811 117.2108 126.9564 114.495 118.5484 120.1142 118.2045 121.6814 120.0264 118.4534 121.5201 120.3485 124.6925 114.9575 120.1083 119.9546 119.9372 119.9975 119.9773 120.0252 110.8585 112.0376 110.8839 108.1978 106.512 108.1375 112.9087 110.6973 110.122 108.7837 107.5528 106.5269 111.0031 111.175 103.2697 109.186 111.2147 110.911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 20 20 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 1 1 4 4 5 5 22 22 6 6 23 23 7 7 24 24 11 11 11 18 18 18 11 11 11 17 17 17 12 12 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 9 9 19 19 19 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 4 10 33 34 35 11 20 21 11 20 21 2 6 2 6 1 10 1 10 14 22 14 22 14 22 10 13 10 13 2 4 2 4 15 23 15 23 3 9 3 9 16 24 16 24 3 7 3 7 17 18 17 18 16 25 16 25 15 26 15 26 27 28 29 27 28 29 30 31 32 30 31 32 13 26 13 170.9456 -10.7105 67.3965 -54.355 -173.3423 -98.8446 23.2457 141.6243 79.6341 -158.2756 -39.897 -2.9404 177.6132 178.5692 -0.8772 0.4911 -177.8527 178.9304 0.5866 107.3753 -72.4772 -13.3031 166.8444 -132.91 47.2375 -0.1542 179.9091 179.8914 -0.0453 -178.7898 0.6605 1.1646 -179.3851 -0.0111 179.9497 -179.9657 -0.005 -179.7162 -0.152 0.2209 179.7851 0.0781 -179.9929 -179.8596 0.0694 1.2617 -178.2989 179.4957 -0.0649 178.6896 -0.8414 -1.4632 179.0057 0.0348 -179.9576 -179.9245 0.0831 -0.0545 179.9213 -179.9813 -0.0055 118.9735 -2.0093 -122.9328 -61.4518 177.5654 56.6419 -14.3319 107.9 -134.5653 166.1145 -71.6536 45.8811 -0.002 -179.9778 179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.782930 0.000000 2.686728 5.336158 0.000000 2.410480 2.377420 3.577421 0.000000 3.002517 2.764654 4.899446 1.505508 0.000000 4.259775 2.342266 3.595366 2.553402 3.877679 0.000000 3.753651 3.594455 2.346782 2.898620 4.396895 1.391753 0.000000 3.769592 1.226852 4.109321 1.496686 2.517351 1.472640 2.487509 0.000000 1.380699 3.578029 2.363001 1.346040 2.538205 2.885106 2.541537 2.467364 0.000000 2.406846 4.109778 1.226387 2.474686 3.901407 2.483563 1.470515 2.882949 1.486968 0.000000 3.560519 3.464372 5.541895 2.482052 1.495725 4.644357 5.146097 3.350703 3.307921 4.624696 0.000000 5.660592 2.784950 4.761990 3.835977 5.001250 1.400861 2.416582 2.484127 4.285602 3.767066 5.700489 0.000000 4.889045 4.759567 2.793925 4.298876 5.797530 2.418365 1.400696 3.771536 3.824051 2.482266 6.505803 2.789287 0.000000 4.903403 3.822747 6.772172 3.599231 2.552523 5.413948 6.123264 4.088753 4.572039 5.801305 1.346954 6.250547 7.446741 0.000000 6.466231 4.179041 4.996232 4.975734 6.264184 2.422379 2.792672 3.766359 5.147665 4.263148 6.948472 1.395178 2.414711 7.547623 0.000000 6.143866 4.990419 4.187616 5.161243 6.598035 2.794436 2.421290 4.267026 4.962777 3.763615 7.293131 2.415013 1.394936 8.071454 1.392964 0.000000 5.844981 5.098845 7.675273 4.857819 3.949101 6.529607 7.159343 5.336321 5.655112 6.805829 2.530611 7.311077 8.408839 1.502496 8.534382 9.025110 0.000000 5.867079 3.577404 7.610019 4.136004 3.026558 5.644669 6.607590 4.253812 5.342759 6.520653 2.477148 6.250932 7.918621 1.505680 7.619485 8.358050 2.528237 0.000000 1.414036 5.406703 3.239433 3.154950 3.554175 4.941474 4.423087 4.456032 2.299836 3.127864 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0.75710 0.43263 0.91074 0.90775 0.76935 -0.08300 -0.10873 0.15454 1.17414 0.81411 0.72012 0.73049 0.85405 0.95928 0.91349 0.08568 0.21236 0.15988 1.17428 0.81365 0.75544 0.44573 0.91092 0.93377 0.80041 -0.10004 -0.17017 0.16345 1.17427 0.81367 0.75468 0.45508 0.92649 0.91701 0.80288 -0.07374 -0.23965 0.16278 1.17448 0.81356 0.78783 0.36248 0.91749 0.88671 0.72036 0.17276 0.18539 0.17184 1.17438 0.81364 0.76504 0.37777 0.90175 0.83369 0.82233 0.11598 -0.00350 0.17705 1.17446 0.81359 0.78870 0.33845 0.91494 0.89618 0.72414 0.20040 0.08832 0.17327 1.17438 0.81400 0.74856 0.49309 0.84606 0.89615 0.87055 0.15685 0.14602 0.16626 1.17435 0.81394 0.75588 0.54559 0.92425 0.94398 0.75944 0.08404 0.16885 0.20940 1.17435 0.81395 0.75622 0.54245 0.91871 0.94974 0.75935 0.09194 0.15467 0.20807 1.17446 0.81406 0.75839 0.35593 0.83988 0.86127 0.85499 0.06915 -0.02545 -0.08462 1.17439 0.81407 0.75790 0.52354 0.92113 0.93924 0.76209 0.02387 0.11344 0.20058 1.17439 0.81408 0.75769 0.52533 0.94179 0.91709 0.76383 0.16504 -0.03907 0.21302 1.17418 0.81430 0.72733 0.71252 0.91464 0.93418 0.89562 0.20064 0.25249 0.16964 1.17417 0.81428 0.72528 0.72277 0.93557 0.90145 0.91258 0.23783 0.19094 0.19503 1.17427 0.81430 0.74682 0.67093 0.98422 0.90580 0.78333 0.20586 0.16343 0.09788 0.51337 0.22763 0.51420 0.26939 0.51989 0.22619 0.51427 0.19494 0.51412 0.19508 0.51938 0.23506 0.51940 0.23488 0.51228 0.26068 0.51452 0.25403 0.51223 0.26663 0.51568 0.22077 0.51240 0.26824 0.51330 0.27042 0.51661 0.24422 0.51969 0.26911 0.51674 0.24125 -0.7170 1.1073 1.5578 2.0413 -96.8765 -111.3610 -110.7538 -9.4141 -0.0880 -9.8370 9.4539 -5.0306 -4.4234 -9.4141 -0.0880 -9.8370 -78.1979 4.8355 -1.2404 -14.7343 41.4143 -15.6388 -2.6794 -8.7640 23.6812 -1.4311 -4541.6783 -1983.3608 -503.4230 -85.6354 63.6159 -161.6311 -75.3737 11.4248 20.7307 -1138.1429 -915.9820 -439.1132 -11.8147 -20.0258 -6.8680 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751532 0.000000 2.911448 5.497899 0.000000 2.349897 2.401638 3.687967 0.000000 2.780218 2.861168 4.964601 1.518482 0.000000 4.294978 2.411509 3.692628 2.562162 3.940653 0.000000 3.844923 3.690560 2.411370 2.928469 4.445788 1.421083 0.000000 3.726536 1.278565 4.219466 1.478717 2.569322 1.499087 2.533541 0.000000 1.385798 3.655159 2.426762 1.391894 2.538229 2.910536 2.554713 2.494105 0.000000 2.527073 4.223104 1.274808 2.532429 3.933309 2.535034 1.492910 2.944680 1.499956 0.000000 3.242093 3.664912 5.517485 2.509755 1.527646 4.726996 5.171479 3.453418 3.258356 4.597614 0.000000 5.707306 2.850307 4.862408 3.853471 5.089419 1.413068 2.451908 2.520671 4.323404 3.825856 5.828438 0.000000 5.029685 4.866924 2.843173 4.344463 5.861806 2.456600 1.416144 3.831447 3.851986 2.508820 6.538978 2.830418 0.000000 4.575595 3.910513 6.644865 3.533127 2.589010 5.347990 6.006477 4.063972 4.452246 5.665545 1.364722 6.223683 7.324758 0.000000 6.559354 4.261562 5.086620 5.010109 6.359156 2.447971 2.827648 3.818758 5.191782 4.320449 7.065170 1.411982 2.448648 7.499328 0.000000 6.276020 5.094712 4.253210 5.207797 6.684191 2.831698 2.448392 4.330780 5.003040 3.807197 7.370278 2.451178 1.410637 7.982045 1.416852 0.000000 5.433452 5.288785 7.457348 4.804869 3.966393 6.508923 7.038996 5.372454 5.491701 6.621140 2.505034 7.358045 8.274894 1.521389 8.543343 8.953729 0.000000 5.626943 3.483079 7.486390 4.042510 3.147987 5.439071 6.399033 4.107333 5.241869 6.363662 2.555443 6.035518 7.686775 1.519145 7.382850 8.115082 2.563755 0.000000 1.482609 6.133159 2.749575 3.751456 4.240570 5.307697 4.514417 5.021993 2.535775 3.028565 4.607120 6.700586 5.422152 5.925085 7.338326 6.789575 6.606173 7.065854 0.000000 3.811994 2.415218 5.783580 2.140057 1.101154 4.103474 4.894143 2.618364 3.395439 4.656890 2.178772 5.033500 6.286941 2.752807 6.391748 6.925511 4.258034 2.744273 5.259400 0.000000 2.496664 3.793040 5.039837 2.148733 1.105471 4.653567 4.946673 3.398709 2.714073 4.182896 2.152765 5.879178 6.339558 3.337459 7.086542 7.282886 4.575947 4.011575 3.800851 1.794950 0.000000 2.812047 4.541690 5.214851 2.922456 2.221416 5.171163 5.333423 4.083990 3.198215 4.507114 1.099293 6.381448 6.644057 2.122459 7.506409 7.619978 2.681507 3.534555 3.976960 3.116131 2.476724 0.000000 6.275076 2.500296 5.813730 4.166454 5.159514 2.157810 3.432262 2.697757 4.924189 4.690911 5.876451 1.094370 3.924489 6.076860 2.194182 3.453834 7.247587 5.626924 7.407082 4.883618 6.027571 6.582925 0.000000 5.146681 5.818185 2.493619 4.950268 6.452123 3.437926 2.163396 4.695418 4.174126 2.686699 7.079702 3.924624 1.094483 7.961445 3.450860 2.191370 8.828601 8.476083 5.234381 7.001500 6.805946 7.029112 5.018472 0.000000 7.633115 4.922111 6.159219 5.983802 7.263223 3.439708 3.922866 4.695658 6.258374 5.415648 7.949790 2.176580 3.440073 8.267913 1.095218 2.180776 9.293880 8.004406 8.432825 7.191095 8.031261 8.453272 2.533658 4.358653 0.000000 7.197786 6.167560 4.912587 6.275223 7.762645 3.926785 3.440809 5.425863 5.979027 4.682922 8.425786 3.442782 2.175507 9.032832 2.181616 1.095090 9.954369 9.174629 7.573654 8.018821 8.336099 8.630743 4.362259 2.530047 2.511382 0.000000 6.015725 5.410643 7.688758 5.205808 4.616598 6.519710 7.090378 5.537043 5.894187 6.842782 3.229716 7.220061 8.223680 2.178146 8.331422 8.785044 1.108487 2.853934 7.179858 4.860454 5.372609 3.434827 7.079036 8.808735 9.007342 9.740710 0.000000 5.056037 5.852630 7.134367 4.918596 4.155589 6.758465 7.072303 5.707895 5.337643 6.455954 2.629976 7.739859 8.281383 2.189484 8.853491 9.095774 1.103989 3.521277 6.054428 4.690351 4.591381 2.332095 7.775168 8.708611 9.678707 10.068288 1.792175 0.000000 6.281222 5.990724 8.473280 5.658400 4.624152 7.444001 8.045493 6.220430 6.418287 7.623261 3.252248 8.252476 9.310794 2.178418 9.485681 9.964365 1.108423 2.818098 7.445834 4.760646 5.129912 3.485171 8.049698 9.887320 10.201400 10.979775 1.776447 1.791441 0.000000 5.400968 2.537575 7.085730 3.503185 2.762625 4.712308 5.789674 3.343053 4.831270 5.889750 2.739680 5.244243 7.075285 2.196152 6.632524 7.435556 3.514989 1.101277 6.880083 2.085899 3.688466 3.824699 4.776247 7.925628 7.235892 8.507217 3.789245 4.363193 3.876109 0.000000 6.329306 4.329923 8.407861 4.884155 3.763939 6.425987 7.397735 5.035250 6.085041 7.299922 3.205532 7.009110 8.712543 2.174506 8.381083 9.146259 2.931883 1.108976 7.746105 3.238943 4.432073 4.129529 6.536020 9.497980 8.975971 10.214074 3.371732 3.903458 2.756163 1.796981 0.000000 6.340135 3.816663 7.920408 4.675281 4.037391 5.657221 6.669636 4.502341 5.838217 6.796172 3.338357 6.066788 7.854177 2.166184 7.345406 8.149592 2.729347 1.107622 7.758752 3.682085 4.986273 4.212343 5.587499 8.679845 7.869865 9.165764 2.574301 3.776411 2.996128 1.781960 1.776370 0.000000 2.139683 6.531719 2.487466 4.215738 4.857259 5.452806 4.505297 5.362033 2.918981 3.046445 4.997775 6.799738 5.240760 6.223516 7.303372 6.629345 6.733408 7.433393 1.100321 5.911048 4.602498 4.267360 7.582600 4.921738 8.392329 7.333167 7.179155 6.102444 7.645740 7.321161 8.193750 8.004184 0.000000 2.142914 6.363377 2.572342 4.088000 4.735994 5.339732 4.440713 5.219361 2.841246 3.019013 5.375086 6.681676 5.210595 6.716781 7.212140 6.577446 7.532916 7.728709 1.101757 5.649627 4.241465 4.886588 7.443643 4.940030 8.295813 7.300544 8.099354 7.056630 8.369213 7.407355 8.410888 8.445488 1.794819 0.000000 2.039555 6.763169 3.847831 4.368041 4.501793 6.229159 5.547789 5.756291 3.350358 4.078262 4.733074 7.637779 6.509633 6.039925 8.357923 7.865813 6.613232 7.261559 1.101030 5.522320 3.869492 3.992555 8.271345 6.334983 9.449294 8.667471 7.306637 5.971260 7.341683 7.176050 7.817610 8.027843 1.816524 1.814406 0.000000 0.5106323 0.2707588 0.1950511 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9560 LenP2D= 30961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.454976066285 -843.571569001678 -0.116592935393 -843.689902527802 -0.118333526124 -843.012575765006 0.677326762795 -843.764714665744 -0.752138900737 -843.815398864780 -0.050684199036 -843.821573108916 -0.006174244136 -843.822135130471 -0.000562021555 -843.822185373348 -0.000050242877 -843.822195040287 -0.000009666939 -843.822138622146 0.000056418141 -843.822138751434 -0.000000129287 -843.822139006688 -0.000000255254 -843.822139294930 -0.000000288243 -843.822139369765 -0.000000074835 -843.822139372971 -0.000000003206 -843.822139373556 -0.000000000585 -843.822139373661 -0.000000000105 -843.822139373657 0.000000000005 -843.822139374 19 8.409841054194e+02 -4.728552543303e+03 1.663396793798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82089065e-01 4.35630034e-01 6.12885514e-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 32 33 34 35 8 8 8 6 6 6 6 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 0.016604778 0.010281775 -0.021907306 0.034929996 0.048701010 0.022431981 -0.028396700 -0.054164381 -0.018418096 0.015706978 0.026597445 0.013939956 0.001529510 -0.021359343 0.009744912 0.001695935 0.010017639 0.002784017 -0.005885047 -0.005353052 -0.002938498 -0.021868849 -0.040122872 -0.018882694 -0.016229516 -0.003268180 -0.010743327 0.017851897 0.032633042 0.009837602 0.001946273 -0.004303447 -0.016179099 -0.000004271 0.011263671 0.002585479 -0.009685508 -0.004900288 -0.003940469 -0.001092295 0.013573830 0.013900936 -0.001043913 0.011899843 0.002456974 -0.010887842 -0.004017093 -0.003839106 -0.004774800 -0.010500723 -0.001698564 0.002911985 0.008448982 -0.002139520 -0.000238960 -0.029023106 0.021673169 -0.000844665 0.010725916 -0.001862505 -0.000525796 -0.010055543 0.001138123 -0.003771862 -0.006418427 -0.003856548 0.007096037 0.000914743 0.002113576 0.002182555 -0.007155230 -0.001120935 -0.002661738 0.005615042 0.000544004 -0.006051427 0.000048507 -0.001664010 0.000719000 0.007416452 -0.002983037 -0.000477640 -0.004737273 -0.004671781 0.008231617 0.002376163 0.000690944 -0.006446853 -0.003066846 0.003496984 0.008100697 0.000916018 0.004536156 0.003787564 0.006976631 -0.002464270 -0.007784330 -0.000757981 0.002629815 0.002848261 0.004866999 0.007475760 0.002528930 -0.004069922 -0.002670622 0.054164381 0.013475529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.851781252988 -843.851879816411 -0.000098563422 -843.851878424823 0.000001391588 -843.851880040117 -0.000001615294 -843.851862331914 0.000017708203 -843.851855916406 0.000006415508 -843.851862851343 -0.000006934937 -843.851862890637 -0.000000039294 -843.851863039421 -0.000000148784 -843.851863046954 -0.000000007533 -843.851863047279 -0.000000000325 -843.851863047371 -0.000000000092 -843.851863047380 -0.000000000009 -843.851863047357 0.000000000023 -843.851863047 14 8.396601079228e+02 -4.694809726405e+03 1.647527221761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814623 -18.775483 -18.758964 -10.012407 -9.994399 -9.992907 -9.955073 -9.938995 -9.936651 -9.933144 -9.930643 -9.929830 -9.927955 -9.925093 -9.900949 -9.896602 -9.885515 -9.880607 -9.872937 -0.992418 -0.962435 -0.949262 -0.807353 -0.765827 -0.727386 -0.708331 -0.703557 -0.673564 -0.645502 -0.622072 -0.611175 -0.586770 -0.569348 -0.548602 -0.528460 -0.497502 -0.481460 -0.457576 -0.442862 -0.436486 -0.425465 -0.417737 -0.402930 -0.400613 -0.396155 -0.394400 -0.381337 -0.381223 -0.372194 -0.367039 -0.360352 -0.355550 -0.337351 -0.334341 -0.328638 -0.327073 -0.318294 -0.315574 -0.311454 -0.302433 -0.297318 -0.281056 -0.252065 -0.246649 -0.225037 -0.216473 -0.211750 -0.192769 -0.146313 -0.078660 -0.053473 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2.628520 2.658219 2.719648 2.869617 2.608448 2.645968 2.756790 2.882252 2.881562 2.690991 2.817134 2.853686 2.860387 2.897363 2.928525 2.791779 2.989717 2.802091 2.650107 2.920156 3.088071 2.957567 5.164731 5.256043 5.404702 57.415891 57.406769 57.410347 57.391749 57.406380 57.402429 57.416306 57.385826 57.394714 57.398694 57.398826 57.396059 57.397572 57.387814 57.396071 57.385384 105.843869 105.843689 105.838907 8.396601079228D+02 PT5582.100S 2017-06-28T20:43:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C 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 -0.218700 -0.155227 -0.148118 0.271537 -0.623592 0.272560 0.306533 -0.192897 0.021863 -0.112458 -0.311931 -0.379741 -0.369451 0.381938 -0.230258 -0.233192 -0.795535 -0.809896 -0.546833 0.258999 0.216417 0.253921 0.290785 0.290801 0.245553 0.245719 0.227036 0.231455 0.221143 0.263552 0.219356 0.216278 0.239171 0.211199 0.242014 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81462 -18.77548 -18.75896 -10.01241 -9.99440 -9.99291 -9.95507 -9.93900 -9.93665 -9.93314 -9.93064 -9.92983 -9.92795 -9.92509 -9.90095 -9.89660 -9.88552 -9.88061 -9.87294 -0.99242 -0.96243 -0.94926 -0.80735 -0.76583 -0.72739 -0.70833 -0.70356 -0.67356 -0.64550 -0.62207 -0.61118 -0.58677 -0.56935 -0.54860 -0.52846 -0.49750 -0.48146 -0.45758 -0.44286 -0.43649 -0.42547 -0.41774 -0.40293 -0.40061 -0.39615 -0.39440 -0.38134 -0.38122 -0.37219 -0.36704 -0.36035 -0.35555 -0.33735 -0.33434 -0.32864 -0.32707 -0.31829 -0.31557 -0.31145 -0.30243 -0.29732 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85941 0.94201 0.89837 1.19116 0.96480 1.27936 0.38570 0.14079 0.46186 1.13254 0.85913 0.97517 0.87618 1.25067 1.12773 0.97953 0.38306 0.27414 0.34862 1.13254 0.85913 0.97540 0.87837 1.24944 1.13356 0.97710 0.38119 0.27124 0.35217 1.17441 0.81377 0.75395 0.44131 0.90087 0.89316 0.77983 -0.08512 -0.11898 0.19943 1.17420 0.81416 0.71923 0.73135 0.83819 0.96659 0.89532 0.07444 0.23361 0.15432 1.17435 0.81371 0.75375 0.48131 0.89663 0.92566 0.78570 -0.10680 -0.19758 0.17204 1.17433 0.81373 0.75058 0.49447 0.91326 0.90055 0.80247 -0.07768 -0.28418 0.18350 1.17455 0.81364 0.78329 0.38829 0.89495 0.87787 0.71964 0.16602 0.15508 0.18345 1.17446 0.81370 0.76902 0.40887 0.87867 0.82529 0.81800 0.10867 -0.03609 0.18346 1.17456 0.81364 0.78605 0.38743 0.88790 0.88690 0.71297 0.24912 0.05341 0.19064 1.17444 0.81404 0.74855 0.51742 0.82016 0.91544 0.84556 0.18653 0.14060 0.14240 1.17439 0.81397 0.75539 0.56409 0.91118 0.94554 0.75327 0.08508 0.17099 0.20774 1.17439 0.81397 0.75594 0.55969 0.90315 0.95367 0.75119 0.09099 0.15912 0.20861 1.17450 0.81409 0.75829 0.37670 0.81483 0.88708 0.83225 0.09063 -0.13314 -0.00671 1.17443 0.81411 0.75794 0.53872 0.90776 0.93564 0.75373 0.03703 0.09846 0.20803 1.17442 0.81412 0.75645 0.53930 0.92913 0.90957 0.76273 0.16437 -0.04213 0.22558 1.17423 0.81431 0.72572 0.72559 0.90502 0.92518 0.88843 0.20338 0.25398 0.17507 1.17420 0.81430 0.72206 0.74325 0.93240 0.87545 0.92225 0.23688 0.16846 0.22231 1.17439 0.81425 0.75407 0.68267 0.95695 0.68042 0.98259 0.17229 0.06976 0.20517 0.50944 0.24435 0.50818 0.26049 0.51576 0.24475 0.50959 0.19814 0.51030 0.20121 0.51487 0.24494 0.51493 0.24501 0.50790 0.27275 0.51174 0.26193 0.50758 0.27659 0.50850 0.21880 0.50700 0.27592 0.50824 0.27855 0.51017 0.23923 0.51093 0.24960 0.51367 0.25851 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 32 33 34 35 O O O C C C C 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 -0.255763 -0.206784 -0.210136 0.247370 -0.601395 0.301239 0.328959 -0.156785 0.055945 -0.142635 -0.305153 -0.381642 -0.370730 0.391479 -0.225843 -0.233535 -0.790915 -0.811558 -0.492552 0.246208 0.231338 0.239483 0.292266 0.288493 0.240192 0.240063 0.219359 0.226331 0.215827 0.272704 0.217078 0.213204 0.250599 0.239471 0.227819 0.00000 -5.69319337e-01 -4.02966221e-01 -2.83731659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4471 -1.0242 -0.7212 1.9139 -100.8132 -103.5600 -113.0829 -8.9537 -0.9493 -4.6459 5.0055 2.2587 -7.2642 -8.9537 -0.9493 -4.6459 -96.0698 -55.7709 -48.5484 -20.2837 35.5592 -35.6609 -10.8759 -16.1275 -16.2773 1.2132 -4523.9148 -2051.4704 -509.6026 -43.3571 94.4442 -138.1970 -38.3470 44.6922 3.2131 -1141.1204 -910.1024 -476.1821 -11.3188 -5.7446 15.7771 0 -843.851863 3.953E-9 2.768E-5 3.7214544,1.6793011,-5.4007555,-6.6568263,-0.7058099,-3.4540924 C01 [X(C16H16O3)] -0.5693193 -0.4029662 -0.2837317 @ 0.000027632 -0.000091781 0.000030153 0.000035754 0.000062972 0.000033048 0.000009333 0.000029366 -0.000002479 0.000047757 -0.000031794 -0.000005705 -0.000015425 0.000048409 0.000042780 0.000029703 -0.000010923 0.000032758 0.000015190 -0.000016481 -0.000009476 -0.000058697 -0.000083790 -0.000063372 -0.000080108 0.000110362 -0.000040968 -0.000007863 -0.000020742 0.000020762 0.000017586 -0.000037700 -0.000035049 -0.000025847 0.000022251 0.000001391 -0.000019817 0.000026520 -0.000003831 -0.000023339 0.000020732 -0.000003336 0.000028330 0.000011472 0.000008806 0.000002240 -0.000026940 0.000003250 0.000003356 0.000003015 -0.000033417 0.000005581 -0.000026435 -0.000015261 -0.000020571 0.000046770 0.000034786 0.000000098 -0.000023383 -0.000005298 0.000001578 0.000003131 -0.000005470 0.000000119 0.000005145 0.000012455 0.000000926 -0.000001856 0.000001681 -0.000000874 0.000005658 0.000002484 0.000001268 -0.000000230 0.000007760 0.000005065 0.000007557 0.000002803 -0.000004015 -0.000006824 0.000009198 -0.000000313 0.000003111 0.000004180 -0.000003233 -0.000003550 -0.000001097 0.000004737 0.000008144 0.000001500 -0.000008589 -0.000002794 0.000014887 0.000012989 -0.000004956 0.000003161 0.000000802 -0.000006207 -0.000015333 0.000020093 -0.000004551 -0.000013220 -0.000001449 -0.000013677 -0.000014530 240.16939999999988 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000096950 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11567.inp" -scrdir="/scratch/" chk=000096950-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096950 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 16 16 16 12 12 12 12 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 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 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 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| 0.000089 0.000028 0.041266 0.008136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.224220e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.7705533251 222 520 222 68 68 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 35 35 35 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751532 0.000000 2.911448 5.497899 0.000000 2.349897 2.401638 3.687967 0.000000 2.780218 2.861168 4.964601 1.518482 0.000000 4.294977 2.411509 3.692628 2.562162 3.940653 0.000000 3.844923 3.690560 2.411371 2.928469 4.445788 1.421083 0.000000 3.726535 1.278565 4.219466 1.478717 2.569322 1.499086 2.533541 0.000000 1.385798 3.655158 2.426762 1.391894 2.538229 2.910535 2.554713 2.494104 0.000000 2.527073 4.223104 1.274808 2.532429 3.933309 2.535034 1.492910 2.944681 1.499956 0.000000 3.242093 3.664912 5.517485 2.509756 1.527646 4.726996 5.171479 3.453419 3.258356 4.597615 0.000000 5.707305 2.850307 4.862408 3.853471 5.089419 1.413067 2.451908 2.520671 4.323404 3.825856 5.828438 0.000000 5.029685 4.866924 2.843173 4.344463 5.861806 2.456600 1.416144 3.831447 3.851986 2.508820 6.538978 2.830418 0.000000 4.575595 3.910513 6.644865 3.533128 2.589010 5.347990 6.006477 4.063973 4.452246 5.665545 1.364721 6.223683 7.324758 0.000000 6.559354 4.261562 5.086620 5.010109 6.359157 2.447971 2.827648 3.818758 5.191781 4.320449 7.065170 1.411982 2.448649 7.499328 0.000000 6.276020 5.094712 4.253210 5.207797 6.684191 2.831698 2.448392 4.330780 5.003040 3.807197 7.370278 2.451178 1.410637 7.982045 1.416851 0.000000 5.433453 5.288785 7.457348 4.804869 3.966393 6.508923 7.038996 5.372454 5.491701 6.621140 2.505034 7.358045 8.274894 1.521389 8.543343 8.953729 0.000000 5.626943 3.483079 7.486390 4.042510 3.147987 5.439071 6.399033 4.107334 5.241869 6.363662 2.555443 6.035518 7.686775 1.519145 7.382850 8.115082 2.563755 0.000000 1.482608 6.133159 2.749575 3.751456 4.240570 5.307697 4.514417 5.021993 2.535775 3.028565 4.607120 6.700586 5.422152 5.925084 7.338326 6.789575 6.606173 7.065853 0.000000 3.811995 2.415218 5.783581 2.140057 1.101155 4.103474 4.894143 2.618364 3.395439 4.656890 2.178773 5.033500 6.286941 2.752807 6.391748 6.925511 4.258034 2.744273 5.259400 0.000000 2.496665 3.793040 5.039837 2.148733 1.105472 4.653567 4.946673 3.398709 2.714074 4.182896 2.152765 5.879178 6.339558 3.337459 7.086542 7.282886 4.575948 4.011575 3.800850 1.794951 0.000000 2.812048 4.541690 5.214851 2.922457 2.221417 5.171164 5.333423 4.083991 3.198216 4.507115 1.099293 6.381448 6.644057 2.122459 7.506409 7.619979 2.681507 3.534555 3.976960 3.116132 2.476724 0.000000 6.275077 2.500296 5.813730 4.166454 5.159514 2.157810 3.432262 2.697758 4.924188 4.690912 5.876452 1.094371 3.924489 6.076861 2.194182 3.453833 7.247587 5.626924 7.407083 4.883618 6.027571 6.582926 0.000000 5.146681 5.818185 2.493619 4.950268 6.452124 3.437926 2.163396 4.695419 4.174126 2.686699 7.079703 3.924624 1.094483 7.961446 3.450859 2.191371 8.828601 8.476084 5.234382 7.001500 6.805947 7.029112 5.018473 0.000000 7.633116 4.922111 6.159220 5.983802 7.263223 3.439708 3.922866 4.695658 6.258374 5.415648 7.949791 2.176580 3.440074 8.267914 1.095219 2.180776 9.293880 8.004406 8.432826 7.191095 8.031261 8.453273 2.533658 4.358653 0.000000 7.197786 6.167560 4.912587 6.275223 7.762645 3.926785 3.440808 5.425863 5.979026 4.682921 8.425786 3.442782 2.175507 9.032832 2.181616 1.095090 9.954369 9.174629 7.573654 8.018821 8.336099 8.630744 4.362259 2.530047 2.511382 0.000000 6.015726 5.410644 7.688758 5.205808 4.616598 6.519710 7.090378 5.537043 5.894188 6.842783 3.229716 7.220061 8.223680 2.178146 8.331422 8.785044 1.108487 2.853934 7.179857 4.860454 5.372610 3.434827 7.079036 8.808735 9.007342 9.740710 0.000000 5.056038 5.852630 7.134367 4.918597 4.155589 6.758465 7.072303 5.707896 5.337644 6.455955 2.629976 7.739859 8.281383 2.189484 8.853491 9.095774 1.103990 3.521278 6.054427 4.690352 4.591381 2.332095 7.775169 8.708611 9.678708 10.068288 1.792176 0.000000 6.281222 5.990724 8.473280 5.658400 4.624151 7.444001 8.045493 6.220430 6.418287 7.623262 3.252247 8.252476 9.310793 2.178418 9.485681 9.964365 1.108423 2.818098 7.445833 4.760646 5.129912 3.485171 8.049698 9.887320 10.201400 10.979775 1.776447 1.791441 0.000000 5.400968 2.537575 7.085731 3.503185 2.762625 4.712308 5.789674 3.343053 4.831270 5.889750 2.739681 5.244243 7.075285 2.196152 6.632525 7.435556 3.514989 1.101277 6.880083 2.085899 3.688466 3.824699 4.776247 7.925629 7.235892 8.507217 3.789245 4.363193 3.876109 0.000000 6.329307 4.329924 8.407862 4.884156 3.763939 6.425987 7.397735 5.035251 6.085041 7.299922 3.205532 7.009110 8.712543 2.174506 8.381083 9.146258 2.931883 1.108976 7.746104 3.238944 4.432073 4.129529 6.536020 9.497981 8.975971 10.214073 3.371732 3.903458 2.756163 1.796981 0.000000 6.340135 3.816664 7.920409 4.675281 4.037390 5.657221 6.669637 4.502342 5.838217 6.796173 3.338356 6.066788 7.854177 2.166184 7.345407 8.149592 2.729347 1.107622 7.758751 3.682086 4.986273 4.212342 5.587499 8.679846 7.869866 9.165764 2.574300 3.776411 2.996127 1.781960 1.776369 0.000000 2.139682 6.531719 2.487465 4.215738 4.857259 5.452806 4.505297 5.362032 2.918981 3.046444 4.997775 6.799737 5.240759 6.223516 7.303371 6.629345 6.733408 7.433393 1.100321 5.911048 4.602498 4.267361 7.582600 4.921738 8.392329 7.333167 7.179155 6.102445 7.645740 7.321161 8.193750 8.004184 0.000000 2.142914 6.363376 2.572342 4.088000 4.735994 5.339731 4.440712 5.219360 2.841246 3.019012 5.375086 6.681675 5.210594 6.716781 7.212139 6.577445 7.532915 7.728709 1.101758 5.649627 4.241465 4.886588 7.443643 4.940030 8.295813 7.300543 8.099354 7.056630 8.369212 7.407355 8.410888 8.445488 1.794819 0.000000 2.039554 6.763168 3.847831 4.368041 4.501792 6.229159 5.547789 5.756291 3.350358 4.078262 4.733074 7.637779 6.509632 6.039925 8.357922 7.865813 6.613232 7.261559 1.101030 5.522320 3.869492 3.992555 8.271345 6.334983 9.449294 8.667470 7.306637 5.971260 7.341683 7.176050 7.817610 8.027843 1.816524 1.814405 0.000000 C16H16O3 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,18,19,15,16,12,13,11,5,14,6,7,4,8,10,9,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:35OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s4;s3s7s9;s5;s6;s7;s11;s12;s13s15;s14;s14;s1;s5;s5;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5106323 0.2707588 0.1950511 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= 10731 NPrTT= 55062 LenC2= 9560 LenP2D= 30961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.486674960365 -843.491791435836 -0.005116475471 -841.611440114596 1.880351321241 -843.637975249849 -2.026535135254 -843.615955360419 0.022019889430 -843.766575998251 -0.150620637832 -843.845304782611 -0.078728784360 -843.850216056285 -0.004911273674 -843.851695937497 -0.001479881212 -843.851847654879 -0.000151717381 -843.851858103386 -0.000010448507 -843.851864100920 -0.000005997535 -843.851859403961 0.000004696959 -843.851824745163 0.000034658798 -843.851858957310 -0.000034212147 -843.851861311676 -0.000002354367 -843.851861378926 -0.000000067250 -843.851861412039 -0.000000033113 -843.851861413605 -0.000000001566 -843.851861413699 -0.000000000094 -843.851861413709 -0.000000000010 -843.851861413724 -0.000000000015 -843.851861414 22 8.396600986758e+02 -4.694809694639e+03 1.647527181224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.08D+03 1.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 3.80D+02 2.98D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.21D+00 1.16D-01. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.91D-04 1.69D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.80D-08 2.34D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.09D-11 2.31D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.24D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.741 -6.710 236.052 -14.918 7.909 111.239 461.974 -107.561 654.965 -72.700 75.771 203.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2854.700S 2017-06-28T20:55:59.000+02:00 -18.81462 -18.77548 -18.75896 -10.01241 -9.99440 -9.99291 -9.95507 -9.93900 -9.93665 -9.93315 -9.93064 -9.92983 -9.92796 -9.92509 -9.90095 -9.89660 -9.88551 -9.88061 -9.87294 -0.99242 -0.96244 -0.94926 -0.80735 -0.76583 -0.72739 -0.70833 -0.70356 -0.67356 -0.64550 -0.62207 -0.61117 -0.58677 -0.56935 -0.54860 -0.52846 -0.49750 -0.48146 -0.45758 -0.44286 -0.43649 -0.42547 -0.41774 -0.40293 -0.40061 -0.39616 -0.39440 -0.38134 -0.38122 -0.37219 -0.36704 -0.36035 -0.35555 -0.33735 -0.33434 -0.32864 -0.32707 -0.31829 -0.31557 -0.31145 -0.30243 -0.29732 -0.28106 -0.25207 -0.24665 -0.22504 -0.21647 -0.21175 -0.19277 -0.14631 -0.07866 -0.05347 -0.00993 0.00047 0.02436 0.03419 0.08438 0.09528 0.10336 0.11140 0.11864 0.12090 0.12249 0.12987 0.13770 0.13799 0.14544 0.15175 0.15780 0.16625 0.17170 0.17644 0.17761 0.17881 0.18306 0.18918 0.19516 0.20290 0.20822 0.21441 0.21767 0.22408 0.23778 0.24365 0.24686 0.25345 0.25681 0.26307 0.27184 0.28056 0.28166 0.28448 0.28995 0.29390 0.30754 0.31036 0.32075 0.32511 0.33250 0.33350 0.34499 0.34883 0.35096 0.35849 0.36123 0.36326 0.37010 0.37497 0.37994 0.38684 0.39601 0.40742 0.41085 0.42041 0.43175 0.43363 0.44227 0.45738 0.47677 0.47997 0.48810 0.48975 0.50903 0.51494 0.52648 0.54156 0.55233 0.56601 0.57044 0.57324 0.58482 0.60295 0.61226 0.61971 0.65253 0.67274 0.70333 0.71824 0.72456 0.74361 0.76304 0.76985 0.80109 0.82171 0.83287 0.84288 0.84973 0.87124 0.87408 0.90077 0.93628 0.93897 0.94970 0.96922 0.97978 0.98343 1.00109 1.02259 1.03357 1.06082 1.07143 1.07883 1.08858 1.09636 1.11592 1.12263 1.13218 1.13445 1.15119 1.16804 1.17542 1.20132 1.22661 1.23135 1.26266 1.27168 1.32139 1.33435 1.36209 1.45590 1.46902 1.66777 1.70959 1.79671 22.24856 22.43184 22.45659 22.50874 22.55366 22.56207 22.58801 22.61947 22.63081 22.66208 22.66694 22.68427 22.70217 22.73778 22.76647 22.77810 41.52618 41.53379 41.57896 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 32 33 34 35 O O O C C C C 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 -0.255749 -0.206812 -0.210121 0.247360 -0.601393 0.301200 0.328961 -0.156664 0.055899 -0.142673 -0.305128 -0.381628 -0.370703 0.391449 -0.225843 -0.233529 -0.790895 -0.811568 -0.492561 0.246201 0.231341 0.239468 0.292259 0.288485 0.240192 0.240062 0.219357 0.226326 0.215823 0.272698 0.217081 0.213209 0.250602 0.239475 0.227819 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 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.255749 -0.206812 -0.210121 0.247360 -0.123851 0.301200 0.328961 -0.156664 0.055899 -0.142673 -0.065660 -0.089369 -0.082218 0.391449 0.014348 0.006533 -0.129389 -0.108579 0.225334 0.00000 -5.65127847e-01 3.97751395e-01 2.99037665e-01 2.53740738e+02 -6.70997803e+00 2.36051639e+02 -1.49178297e+01 7.90888247e+00 1.11239027e+02 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