Gaussian 09 GINC-KIMIK2032 CBGUSER 000203084 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13183.inp" -scrdir="/scratch/" chk=000203084.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 000203084 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 16 16 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 12 33 13 34 6 7 8 6 9 11 10 11 18 19 12 20 21 13 22 23 10 14 15 24 25 26 27 28 16 29 17 30 17 31 32 1.4463 0.9761 1.433 0.9777 1.4989 1.4961 1.4936 1.4745 1.4115 1.4242 1.4125 1.3398 1.1158 1.1277 1.5346 1.1148 1.1132 1.5414 1.1105 1.1125 1.4406 1.4052 1.4068 1.0817 1.1039 1.1054 1.1039 1.1049 1.3861 1.0845 1.3853 1.0887 1.4187 1.0897 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 7 6 6 9 10 3 3 3 4 4 18 3 3 3 12 12 20 3 3 3 13 13 22 4 4 10 5 5 9 4 4 5 1 1 1 7 7 25 2 2 2 8 8 27 9 9 16 10 10 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 34 7 8 8 9 11 11 11 4 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 10 14 14 9 15 15 5 24 24 7 25 26 25 26 26 8 27 28 27 28 28 16 29 29 17 30 30 17 31 31 16 32 32 110.3666 110.6338 111.4647 112.9662 112.1762 126.6228 125.7486 106.4285 106.1943 108.6827 113.9664 108.6614 109.0666 108.6687 107.6797 109.7061 113.2241 108.7471 109.0003 109.1715 106.8938 107.2526 113.9249 110.8849 109.8831 109.1336 105.7126 105.5414 132.9799 121.4465 109.6215 130.3122 120.066 112.125 121.6654 126.2008 104.7248 108.7012 108.9912 111.4954 112.5337 110.1701 108.9678 110.3591 103.1642 111.9208 112.5038 109.5777 117.0678 121.2731 121.6575 117.8446 119.8236 122.3317 121.9006 119.6643 118.435 121.6732 119.8203 118.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 11 11 11 6 6 11 11 6 6 9 9 11 11 10 10 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 14 14 4 4 10 10 5 5 9 9 9 9 29 29 10 10 30 30 14 14 31 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 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 17 17 7 25 26 8 27 28 4 18 19 4 18 19 12 20 21 12 20 21 13 22 23 13 22 23 3 18 19 3 18 19 10 14 10 14 5 24 5 24 9 15 4 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 5 15 5 15 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -178.0934 -58.8218 61.2763 -73.0681 50.2032 167.1942 -157.2959 80.8548 -39.2063 75.3216 -46.5277 -166.5888 73.7608 -48.2455 -166.9031 -158.4302 79.5635 -39.0941 -140.3687 97.8024 -21.3007 92.6241 -29.2047 -148.3079 -103.7671 21.022 138.1479 61.9881 -173.2229 -56.0969 170.7464 -11.3691 2.7635 -179.352 -171.2135 9.798 -3.0953 177.9162 -0.1617 -179.9594 2.0044 -179.0625 -88.8108 153.8149 29.4396 35.6836 -81.6907 153.934 152.1139 34.7396 -89.6357 -178.0881 59.5776 -64.3185 -53.7634 -176.0978 60.0061 61.7226 -60.6117 175.4922 -1.6865 178.1352 -179.8725 -0.0508 -177.8442 1.6971 -0.2333 179.308 -179.8961 0.1825 0.3241 -179.5973 0.2459 -179.8912 -179.2935 0.5694 -0.3182 179.8791 179.601 -0.2016 0.0304 179.8356 -179.8341 -0.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8506 LenP2D= 27926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.11D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00226 0.00235 0.00398 0.00473 0.00599 0.01004 0.01048 0.01168 0.01350 0.01714 0.01745 0.01761 0.01982 0.02036 0.02058 0.02079 0.02148 0.02162 0.02185 0.04247 0.04603 0.04744 0.04871 0.05322 0.05428 0.05464 0.05751 0.05966 0.06179 0.06558 0.09191 0.09433 0.09776 0.11236 0.11670 0.12632 0.12808 0.13296 0.13578 0.14064 0.15399 0.15922 0.15996 0.16000 0.16002 0.16032 0.16680 0.19416 0.20382 0.21624 0.21717 0.22001 0.22569 0.22787 0.22958 0.24490 0.24548 0.24853 0.25027 0.27819 0.29005 0.30326 0.30557 0.31940 0.32080 0.32285 0.32383 0.32451 0.32571 0.32944 0.33076 0.33227 0.33241 0.33291 0.34850 0.34913 0.34933 0.34983 0.35123 0.35564 0.35778 0.38852 0.39100 0.40113 0.41282 0.41675 0.41955 0.42582 0.43632 0.44624 0.46890 0.47506 0.51835 0.52487 0.54649 RFO step: Lambda=-3.95184209D-08. 1 2 0.00144804 0.00000084 0.00000047 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 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 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 2.79017 1.86898 2.77905 1.87151 2.78397 2.79744 2.80136 2.78480 2.66119 2.64815 2.67852 2.53583 2.10615 2.08232 2.89595 2.10827 2.08899 2.91851 2.10598 2.09212 2.71970 2.66879 2.67111 2.05537 2.10037 2.09593 2.09562 2.08491 2.66736 2.07007 2.66462 2.06805 2.69551 2.07076 2.07015 1.91913 1.90360 2.00384 2.00695 2.01003 2.23192 2.19149 1.85940 1.82323 1.94298 1.97445 1.87533 1.85840 1.91574 1.89647 1.98775 1.96350 1.88156 1.89226 1.87181 1.86050 1.94515 1.96395 1.89134 1.89844 1.89509 1.86713 1.83377 2.31770 2.13171 1.92455 2.26336 2.09526 1.98381 2.11433 2.18496 1.88307 1.92219 1.93509 1.90446 1.90625 1.91229 1.94998 1.95468 1.81973 1.91043 1.93464 1.89224 2.03952 2.13755 2.10609 2.06059 2.09745 2.12514 2.12253 2.08011 2.08054 2.11675 2.08792 2.07851 3.11336 -1.09278 1.02666 -1.19080 0.95964 3.00196 -2.65792 1.53335 -0.55982 1.23268 -0.85924 -2.95241 1.40252 -0.75965 -2.80597 -2.48942 1.63159 -0.41472 -2.43902 1.70618 -0.35480 1.45426 -0.68372 -2.74470 -2.02410 0.13529 2.18501 1.08382 -3.03998 -0.99026 3.11746 -0.02693 0.00445 -3.13994 -3.11751 0.01042 -0.00365 3.12429 0.00188 3.13907 0.00109 -3.12620 -1.22331 2.97158 0.88156 0.97688 -1.11142 3.08175 2.97964 0.89134 -1.19868 -3.05154 1.05632 -1.03012 -0.87634 -3.05167 1.14507 1.14965 -1.02568 -3.11212 -0.00402 3.14149 3.14000 0.00232 3.14006 -0.00919 -0.00472 3.12922 -3.13577 0.00717 0.00105 -3.13919 0.00393 3.14104 -3.13016 0.00696 -0.00183 -3.14037 3.13839 -0.00015 -0.00073 3.13783 -3.13784 0.00071 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -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 0.00000 0.00011 -0.00002 0.00007 -0.00002 0.00002 -0.00003 0.00011 0.00000 0.00002 -0.00004 0.00003 0.00002 0.00002 0.00003 -0.00008 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 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0.00041 0.00039 0.00000 0.00002 0.00000 -0.00006 -0.00003 -0.00006 -0.00016 -0.00013 -0.00015 0.00009 0.00011 -0.00005 -0.00004 -0.00014 -0.00013 0.00005 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00002 -0.00012 -0.00013 -0.00003 0.00013 -0.00003 0.00000 -0.00004 0.00001 -0.00006 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00004 0.00005 0.00019 -0.00006 0.00004 0.00005 0.00004 -0.00007 -0.00005 0.00008 -0.00006 -0.00008 0.00018 -0.00004 0.00007 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00006 0.00002 -0.00006 0.00007 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00006 -0.00005 0.00006 0.00009 0.00000 -0.00007 -0.00003 -0.00001 0.00002 0.00001 0.00004 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00037 -0.00036 -0.00031 -0.00064 -0.00058 -0.00056 0.00076 0.00092 0.00068 0.00035 0.00051 0.00026 0.00006 0.00002 0.00000 0.00042 0.00038 0.00036 0.00077 0.00089 0.00089 0.00042 0.00053 0.00054 -0.00200 -0.00215 -0.00201 -0.00110 -0.00124 -0.00110 0.00030 0.00074 -0.00047 -0.00003 -0.00053 -0.00058 0.00022 0.00016 -0.00045 -0.00016 0.00015 0.00020 0.00014 0.00010 0.00018 0.00021 0.00017 0.00025 0.00020 0.00016 0.00024 0.00025 0.00020 0.00021 0.00014 0.00009 0.00010 0.00017 0.00012 0.00012 0.00058 0.00033 0.00020 -0.00005 -0.00048 -0.00040 0.00002 0.00009 -0.00027 -0.00021 0.00004 0.00010 0.00003 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00007 -0.00010 0.00007 -0.00003 0.00009 -0.00004 -0.00010 -0.00015 0.00007 0.00014 -0.00001 -0.00004 -0.00001 0.00003 -0.00004 0.00000 -0.00006 0.00002 0.00004 -0.00005 -0.00006 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00012 0.00001 0.00004 -0.00008 0.00007 0.00003 0.00000 -0.00006 0.00000 0.00005 -0.00008 -0.00004 0.00013 0.00008 0.00010 -0.00003 0.00010 -0.00023 -0.00005 0.00010 -0.00012 0.00011 -0.00012 0.00006 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00014 0.00001 -0.00004 -0.00016 0.00001 0.00003 -0.00006 0.00000 0.00002 0.00009 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00013 -0.00022 -0.00021 -0.00097 -0.00090 -0.00090 0.00059 0.00073 0.00053 0.00037 0.00051 0.00031 -0.00066 -0.00094 -0.00091 -0.00046 -0.00074 -0.00071 0.00085 0.00102 0.00106 0.00060 0.00076 0.00081 -0.00221 -0.00230 -0.00221 -0.00102 -0.00110 -0.00101 0.00045 0.00105 -0.00057 0.00003 -0.00068 -0.00077 0.00030 0.00021 -0.00049 -0.00022 0.00012 0.00021 0.00044 0.00043 0.00048 0.00071 0.00070 0.00075 0.00058 0.00057 0.00062 0.00025 0.00023 0.00021 0.00008 0.00006 0.00004 0.00001 -0.00001 -0.00003 0.00067 0.00043 0.00015 -0.00009 -0.00062 -0.00053 0.00007 0.00015 -0.00025 -0.00018 0.00004 0.00011 -0.00001 0.00005 -0.00009 -0.00003 0.00002 0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00010 -0.00011 2.79024 1.86895 2.77913 1.87147 2.78386 2.79729 2.80143 2.78494 2.66118 2.64811 2.67851 2.53587 2.10610 2.08233 2.89589 2.10829 2.08903 2.91847 2.10592 2.09215 2.71971 2.66880 2.67111 2.05535 2.10039 2.09591 2.09559 2.08491 2.66736 2.07006 2.66462 2.06805 2.69550 2.07076 2.07016 1.91910 1.90365 2.00397 2.00696 2.01007 2.23184 2.19156 1.85943 1.82323 1.94292 1.97445 1.87538 1.85832 1.91570 1.89660 1.98784 1.96360 1.88153 1.89236 1.87159 1.86045 1.94526 1.96382 1.89145 1.89832 1.89516 1.86710 1.83376 2.31773 2.13170 1.92456 2.26337 2.09525 1.98379 2.11438 2.18493 1.88322 1.92220 1.93505 1.90430 1.90626 1.91232 1.94993 1.95468 1.81975 1.91052 1.93460 1.89223 2.03954 2.13755 2.10607 2.06061 2.09744 2.12513 2.12252 2.08012 2.08054 2.11675 2.08791 2.07852 3.11324 -1.09300 1.02646 -1.19177 0.95874 3.00106 -2.65733 1.53408 -0.55929 1.23305 -0.85873 -2.95209 1.40186 -0.76060 -2.80688 -2.48987 1.63085 -0.41543 -2.43817 1.70720 -0.35374 1.45486 -0.68295 -2.74390 -2.02631 0.13299 2.18280 1.08280 -3.04109 -0.99128 3.11791 -0.02588 0.00388 -3.13991 -3.11819 0.00966 -0.00335 3.12450 0.00138 3.13885 0.00121 -3.12599 -1.22287 2.97201 0.88204 0.97759 -1.11072 3.08250 2.98022 0.89191 -1.19805 -3.05129 1.05654 -1.02991 -0.87626 -3.05161 1.14512 1.14966 -1.02569 -3.11214 -0.00335 -3.14127 3.14015 0.00223 3.13944 -0.00972 -0.00465 3.12937 -3.13602 0.00699 0.00110 -3.13908 0.00392 3.14110 -3.13025 0.00693 -0.00181 -3.14033 3.13834 -0.00019 -0.00077 3.13778 -3.13794 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.005570 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132549e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 12 33 13 34 6 7 8 6 9 11 10 11 18 19 12 20 21 13 22 23 10 14 15 24 25 26 27 28 16 29 17 30 17 31 32 1.4765 0.989 1.4706 0.9904 1.4732 1.4803 1.4824 1.4737 1.4082 1.4013 1.4174 1.3419 1.1145 1.1019 1.5325 1.1156 1.1054 1.5444 1.1144 1.1071 1.4392 1.4123 1.4135 1.0877 1.1115 1.1091 1.109 1.1033 1.4115 1.0954 1.4101 1.0944 1.4264 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 6 6 7 6 6 9 10 3 3 3 4 4 18 3 3 3 12 12 20 3 3 3 13 13 22 4 4 10 5 5 9 4 4 5 1 1 1 7 7 25 2 2 2 8 8 27 9 9 16 10 10 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 34 7 8 8 9 11 11 11 4 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 10 14 14 9 15 15 5 24 24 7 25 26 25 26 26 8 27 28 27 28 28 16 29 29 17 30 30 17 31 31 16 32 32 109.9578 109.0684 114.8118 114.99 115.1663 127.8795 125.563 106.5358 104.4635 111.3248 113.1277 107.4484 106.4786 109.7639 108.6598 113.8899 112.5005 107.8055 108.4186 107.247 106.5989 111.4491 112.5258 108.3658 108.7724 108.5809 106.9787 105.0676 132.7942 122.138 110.2688 129.6812 120.0496 113.6637 121.1421 125.189 107.892 110.1333 110.8725 109.1173 109.2198 109.566 111.7258 111.9948 104.2627 109.4598 110.8468 108.4172 116.8558 122.4728 120.6699 118.0634 120.1748 121.7618 121.6118 119.1817 119.206 121.2808 119.6288 119.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 34 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 11 11 11 6 6 11 11 6 6 9 9 11 11 10 10 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 14 14 4 4 10 10 5 5 9 9 9 9 29 29 10 10 30 30 14 14 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 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 17 7 25 26 8 27 28 4 18 19 4 18 19 12 20 21 12 20 21 13 22 23 13 22 23 3 18 19 3 18 19 10 14 10 14 5 24 5 24 9 15 4 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 5 15 5 15 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 178.3825 -62.6117 58.8234 -68.2276 54.9832 171.9998 -152.2877 87.8543 -32.0752 70.6271 -49.2309 -169.1604 80.3586 -43.5249 -160.7702 -142.6331 93.4834 -23.7619 -139.7458 97.757 -20.3288 83.323 -39.1742 -157.2599 -115.9722 7.7516 125.1919 62.0981 -174.1781 -56.7378 178.6173 -1.5429 0.2548 -179.9054 -178.6203 0.5973 -0.209 179.0085 0.1075 179.8556 0.0625 -179.1181 -70.0904 170.2589 50.5099 55.9709 -63.6798 176.5712 170.7206 51.0699 -68.6791 -174.8404 60.5224 -59.0218 -50.2107 -174.8479 65.6079 65.8704 -58.7669 -178.3111 -0.2301 -180.0061 179.9087 0.1327 179.9121 -0.5265 -0.2705 179.2909 -179.6667 0.4107 0.0603 -179.8623 0.225 179.9686 -179.3448 0.3988 -0.1047 -179.9298 179.8166 -0.0085 -0.0416 179.7844 -179.7851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.669135 0.000000 3.106575 3.706471 0.000000 4.137329 4.972532 2.415891 0.000000 5.850744 5.792322 4.217437 2.293666 0.000000 3.010251 4.820917 1.498874 1.474462 3.700495 0.000000 2.361156 4.456828 1.496083 3.717685 5.554237 2.475083 0.000000 4.507215 2.421806 1.493568 3.064529 4.662439 2.494870 2.481102 0.000000 5.464428 5.095537 3.447588 1.411466 2.331806 2.578619 4.843055 3.553816 0.000000 6.350644 5.623840 4.392085 2.270957 1.412536 3.706140 5.832408 4.513826 1.440619 0.000000 4.518816 5.383937 3.094521 1.424228 1.339816 2.579960 4.320213 3.858325 2.271063 2.201364 0.000000 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85954 0.94180 0.90561 1.29817 0.98245 1.17721 0.51122 0.22655 0.43090 1.13229 0.85957 0.94319 0.88947 1.06407 1.15234 1.24699 0.27414 0.40272 0.46569 1.15951 0.83075 0.83822 0.76984 0.88785 0.91754 1.17765 0.04051 0.08954 0.39943 1.15924 0.83094 0.82685 0.72893 0.98575 1.11568 0.97053 0.09986 0.38535 0.07804 1.15981 0.83028 0.88777 0.76773 0.91970 0.88926 1.09753 -0.00941 0.26574 0.27252 1.17437 0.81416 0.73454 0.71251 0.78732 0.88781 0.92488 0.06462 0.13310 0.20101 1.17434 0.81418 0.73525 0.62592 0.80127 0.93277 0.89716 0.06535 0.16148 0.13870 1.17436 0.81413 0.73648 0.63674 0.93755 0.81697 0.87631 0.19291 0.03400 0.15644 1.17432 0.81397 0.76108 0.31590 0.82350 0.82628 0.95126 -0.05250 0.16572 -0.08622 1.17434 0.81395 0.76225 0.39338 0.92299 0.83933 0.83893 -0.02068 0.19932 0.10356 1.17445 0.81418 0.78208 0.43482 0.92286 0.81651 0.81868 0.11751 0.21242 0.11484 1.17442 0.81419 0.75002 0.60859 0.94073 0.72096 0.92583 0.20183 0.03229 0.16281 1.17443 0.81421 0.75098 0.58534 0.95776 0.76155 0.86593 0.25101 0.05089 0.12064 1.17430 0.81411 0.74946 0.49137 0.91625 0.82090 0.91457 0.11526 0.24482 0.11388 1.17436 0.81407 0.75424 0.52807 0.90247 0.78445 0.94437 0.11274 0.22120 0.07154 1.17438 0.81414 0.75397 0.51966 0.89697 0.78768 0.93518 0.01408 0.21050 0.12014 1.17437 0.81417 0.75306 0.51280 0.91910 0.79700 0.91004 0.15562 0.23413 -0.04034 0.51226 0.27329 0.49707 0.20650 0.50810 0.26768 0.51173 0.27686 0.51261 0.26219 0.51319 0.26240 0.51483 0.22736 0.51895 0.27865 0.51423 0.27022 0.51550 0.26667 0.51787 0.27346 0.51967 0.23979 0.51512 0.23240 0.51872 0.25561 0.51888 0.25200 0.49529 0.15360 0.49508 0.16397 3.0989 -2.3182 1.2436 4.0649 -89.1649 -107.3659 -102.3127 -14.7456 -14.4477 2.3129 10.4496 -7.7514 -2.6982 -14.7456 -14.4477 2.3129 -3.3651 -29.4382 22.9110 -25.1941 -14.0875 -22.0660 3.9731 -12.6376 -31.4108 12.3763 -3555.6887 -1414.4223 -882.6545 -30.8528 -114.1763 -34.4380 -127.2717 -77.3162 -148.4056 -922.2861 -764.7400 -352.7897 5.2803 -112.5039 -5.1319 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599508 0.000000 3.032540 3.800797 0.000000 3.969109 5.100724 2.433308 0.000000 5.416298 6.061665 4.308746 2.296516 0.000000 3.044184 4.914170 1.473211 1.473651 3.703633 0.000000 2.432860 4.503580 1.480342 3.724853 5.579771 2.488396 0.000000 4.490026 2.495867 1.482413 3.067787 4.745095 2.492615 2.501071 0.000000 5.326102 5.488088 3.565821 1.408241 2.343870 2.589057 4.936255 3.751498 0.000000 6.046777 6.056165 4.518532 2.260128 1.417411 3.706385 5.909220 4.701421 1.439201 0.000000 4.109728 5.486032 3.113832 1.401340 1.341906 2.556854 4.290584 3.826142 2.251716 2.181714 0.000000 1.476496 5.561691 2.525339 4.253930 5.731950 3.243112 1.532470 3.769879 5.625745 6.370388 4.406771 0.000000 5.182387 1.470607 2.501429 3.996898 5.078362 3.729000 3.252403 1.544411 4.683379 5.280549 4.298700 4.184924 0.000000 6.214966 5.843595 4.270470 2.584548 3.683556 3.275102 5.569059 4.181365 1.412263 2.495645 3.649198 6.495586 5.295447 0.000000 7.439246 6.882464 5.816409 3.604054 2.562328 4.993907 7.239409 5.803906 2.471152 1.413488 3.570481 7.771754 6.331364 2.898406 0.000000 7.557745 6.676543 5.603761 3.780996 4.215715 4.658295 6.947330 5.369957 2.405801 2.815805 4.579730 7.856151 6.321444 1.411506 2.472153 0.000000 8.085433 7.148895 6.252991 4.173672 3.787398 5.358598 7.669492 6.068934 2.797525 2.421053 4.551379 8.408900 6.775941 2.477425 1.410054 1.426401 0.000000 3.820879 5.160662 2.168492 2.084605 4.367925 1.114524 3.027355 2.737671 2.658887 4.016628 3.413332 4.038687 4.200455 2.826500 5.122739 4.233347 5.188632 0.000000 2.192392 5.822422 2.087605 2.117561 4.084614 1.101918 2.529145 3.404293 3.314905 4.289667 2.856665 2.834133 4.534699 4.057034 5.610485 5.412853 6.058995 1.800626 0.000000 2.626604 5.213708 2.167981 4.121632 6.196338 2.688865 1.115647 3.077405 5.225333 6.361100 4.913707 2.161831 4.108491 5.643558 7.647282 7.048043 7.925040 2.873643 2.578365 0.000000 3.372047 3.970919 2.101005 4.524007 6.270056 3.389786 1.105444 2.513862 5.650323 6.593203 5.042366 2.138929 2.893054 6.220206 7.879848 7.554679 8.283594 3.830892 3.601147 1.780815 0.000000 4.936960 2.669182 2.169175 3.936082 5.783322 3.102158 2.676231 1.114436 4.516969 5.610818 4.850822 4.143680 2.175991 4.664691 6.639873 5.846453 6.722463 3.024949 3.934011 2.944226 2.452365 0.000000 5.087624 2.785070 2.111266 2.657539 4.237072 2.505193 3.398693 1.107103 2.950034 3.921800 3.552208 4.610496 2.168071 3.234490 4.887507 4.330104 5.037484 2.547771 3.579946 3.846294 3.583103 1.785559 0.000000 3.490096 5.627441 3.076927 2.173300 2.160065 2.833617 3.973677 4.017154 3.285373 3.241686 1.087653 3.749007 4.299844 4.650590 4.601136 5.650594 5.632770 3.872071 2.859847 4.711741 4.710973 5.042033 4.033984 0.000000 2.131934 6.147883 3.459288 5.339626 6.837172 4.238710 2.167831 4.550474 6.695764 7.477595 5.515037 1.111468 4.872759 7.497347 8.876298 8.876847 9.483800 4.912122 3.785915 2.509068 2.402352 4.726670 5.486414 4.822586 0.000000 2.139419 5.276353 2.713183 4.263865 5.352545 3.576645 2.167409 3.819106 5.640993 6.169081 4.104238 1.109119 3.861660 6.667428 7.566079 7.956352 8.344440 4.529882 3.323650 3.081116 2.521811 4.397542 4.637465 3.295507 1.814162 0.000000 5.201732 2.148031 2.758401 3.688330 4.299034 3.787167 3.708606 2.180855 4.368450 4.683331 3.656850 4.345633 1.108954 5.203828 5.734909 6.140780 6.371310 4.442477 4.552105 4.669324 3.565588 3.093296 2.488817 3.627976 5.156158 3.801350 0.000000 4.979310 2.044358 2.765567 4.678831 5.804605 4.186449 3.000194 2.194358 5.556820 6.167454 4.891448 3.756172 1.103288 6.224818 7.299439 7.327837 7.802434 4.736116 4.799389 3.922899 2.359916 2.558902 3.093637 4.663287 4.246866 3.393622 1.794467 0.000000 6.071716 5.807790 4.108061 2.959141 4.547031 3.136205 5.243618 3.986423 2.203557 3.498898 4.244696 6.317288 5.297923 1.095432 3.993708 2.183972 3.469797 2.353759 3.907722 5.131224 5.868887 4.225034 3.143501 5.130686 7.232117 6.651138 5.427831 6.154006 0.000000 8.119182 7.530860 6.635778 4.438429 2.872258 5.884287 8.048847 6.643724 3.465441 2.179593 4.104885 8.458539 6.997665 3.992747 1.094366 3.472121 2.193274 6.121013 6.438212 8.534299 8.673351 7.540571 5.771308 5.029577 9.569396 8.145300 6.277947 7.942798 5.088056 0.000000 8.349516 7.222318 6.341491 4.720645 5.310876 5.412516 7.620821 5.998547 3.404339 3.911331 5.626662 8.635308 7.012592 2.168279 3.453394 1.095799 2.181921 4.808663 6.169198 7.609853 8.186242 6.309178 4.953177 6.683791 9.611912 8.815709 6.950781 8.022370 2.504618 4.365528 0.000000 9.173592 7.973399 7.326313 5.267606 4.713277 6.446878 8.748460 7.068273 3.892697 3.418278 5.586616 9.502301 7.718969 3.456394 2.171554 2.180392 1.095479 6.233831 7.143056 8.992866 9.338166 7.684649 6.009747 6.657831 10.577341 9.422511 7.304503 8.769992 4.356682 2.527792 2.493703 0.000000 0.989022 7.343963 3.909537 4.652924 5.787647 3.915596 3.304859 5.358093 6.012544 6.574656 4.548437 2.038401 5.899409 6.993011 7.962941 8.292479 8.714020 4.740444 3.022301 3.550007 4.135832 5.857181 5.956297 3.776722 2.426095 2.412776 5.811739 5.625177 6.927872 8.552006 9.126943 9.790052 0.000000 7.042681 0.990362 4.114286 4.953207 5.749859 4.993491 5.057702 2.745086 5.091580 5.579975 5.364451 6.152943 2.023642 5.345217 6.247672 6.017659 6.432920 5.155133 5.993095 5.720713 4.686167 3.019156 2.624232 5.679247 6.845148 5.868859 2.389704 2.875758 5.400575 6.881202 6.530732 7.189182 7.807623 0.000000 0.6429439 0.2817065 0.2350866 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8448 LenP2D= 27663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.72D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -780.838265996950 -780.846211699247 -0.007945702296 -781.056811369393 -0.210599670146 -781.080565533674 -0.023754164282 -781.114199515832 -0.033633982158 -781.116992811888 -0.002793296056 -781.117114664813 -0.000121852925 -781.117148903588 -0.000034238775 -781.117151397293 -0.000002493705 -781.117197150417 -0.000045753125 -781.117197357463 -0.000000207045 -781.117197367276 -0.000000009813 -781.117197434777 -0.000000067501 -781.117197442071 -0.000000007294 -781.117197442426 -0.000000000354 -781.117197442439 -0.000000000013 -781.117197442435 0.000000000003 -781.117197442 17 7.777182647216e+02 -4.258298569139e+03 1.481258537267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21921445e+00 -9.12038875e-01 4.89260892e-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 8 8 7 7 7 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 1 -0.008073546 -0.019149556 0.008325984 0.005250747 0.025342486 0.013278667 -0.000893190 -0.013626971 0.018467634 -0.002288771 0.006311068 -0.001527028 0.000828731 0.002384650 -0.008685948 0.004913975 -0.006045441 -0.016251349 0.001315853 0.011754138 -0.011745770 -0.001400162 -0.000207365 -0.013285569 0.001626176 -0.002970534 -0.011794020 0.012845603 -0.005561331 0.000592589 -0.011281044 -0.003016403 0.020806922 0.006143212 0.001826111 0.005220856 0.001879040 -0.002950955 0.003345855 0.015530701 -0.005791264 -0.001784081 0.004533369 0.000756044 -0.016531170 -0.013941162 0.005063153 0.006496430 -0.009802036 0.002044431 0.012604615 -0.001057748 0.002020318 -0.002219089 -0.002980009 0.012925424 0.007890536 0.000856850 -0.000788160 -0.001524247 -0.005561497 -0.002295569 -0.001358666 0.002834437 -0.000689858 -0.000496439 0.002919834 -0.001022329 -0.004207281 0.002895251 -0.000303342 -0.002621272 0.004201924 0.005028154 -0.000288727 0.000813470 0.009492292 0.001169584 0.000339850 -0.006925144 -0.003522522 -0.000990171 -0.005964523 -0.002500710 0.002893797 -0.002341225 0.007066138 -0.002434919 0.001293891 -0.002725034 -0.001072058 -0.000152356 0.004114284 -0.004231484 0.001420512 0.000537712 0.003043150 -0.009024008 -0.008149756 -0.009658173 0.001163662 0.001300874 0.025342486 0.007564937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.128726859849 -781.128755577358 -0.000028717508 -781.128755340054 0.000000237304 -781.128755817865 -0.000000477812 -781.128755829621 -0.000000011756 -781.128755835737 -0.000000006115 -781.128755836168 -0.000000000431 -781.128755836193 -0.000000000025 -781.128755836216 -0.000000000023 -781.128755836 9 7.773948379494e+02 -4.234093635586e+03 1.469322163081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.777610 -18.761016 -14.051347 -14.007124 -13.983629 -9.968352 -9.960260 -9.952664 -9.943904 -9.940734 -9.940639 -9.929395 -9.922052 -9.910953 -9.904621 -9.900880 -9.899525 -0.942114 -0.934362 -0.926695 -0.859330 -0.804163 -0.763958 -0.700939 -0.688068 -0.666845 -0.662923 -0.621849 -0.576324 -0.568478 -0.547211 -0.538998 -0.512246 -0.486605 -0.465727 -0.458338 -0.455300 -0.451124 -0.432403 -0.426938 -0.404295 -0.397101 -0.390540 -0.386967 -0.378236 -0.369739 -0.365807 -0.354674 -0.351488 -0.345351 -0.327037 -0.320733 -0.310472 -0.297866 -0.294245 -0.275879 -0.262834 -0.237243 -0.223613 -0.212217 -0.205395 -0.197343 -0.180000 -0.048841 -0.015631 0.005713 0.020920 0.033251 0.069418 0.072196 0.082344 0.089471 0.100434 0.104114 0.107012 0.116117 0.119312 0.124483 0.131683 0.134083 0.136790 0.143319 0.152548 0.153654 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22.612533 22.625018 22.658408 22.682151 22.777721 31.514063 31.521452 31.567771 41.456134 41.475013 29.119356 29.119229 22.044303 22.049153 22.047072 15.958327 15.959995 15.954899 15.959703 15.957906 15.953687 15.957649 15.953203 15.955482 15.956593 15.955135 15.956630 2.517014 1.817230 2.536425 1.785782 2.025751 1.542207 1.575221 1.621935 1.686709 1.706895 1.734579 1.550003 1.549273 1.507258 1.611916 1.380874 1.358110 1.491759 1.115586 1.483440 1.511437 1.299375 1.273181 1.235228 1.329938 1.343152 1.296174 1.493628 1.282741 1.488881 1.287543 1.380667 1.355319 1.495791 1.456084 1.428607 1.351248 1.755055 1.915674 1.427639 2.177327 2.217653 1.913576 1.300798 1.466582 1.757829 1.495805 1.601687 1.695860 1.499940 1.517978 1.225884 1.319112 1.452911 1.346027 1.426677 1.292869 1.397226 1.563788 1.781057 1.551329 1.384695 1.486363 1.590628 1.394791 1.456186 1.301001 1.406573 1.539898 1.444700 1.491614 1.357471 1.537787 1.333375 1.440558 1.643043 1.345079 1.664709 1.147490 1.655542 1.216077 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PT2901.600S Mon Nov 6 23:40:14 2017 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 O O N N N 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 H -0.465747 -0.430466 -0.110850 -0.181163 -0.080928 -0.434316 -0.346398 -0.375883 0.306701 -0.027373 -0.208332 -0.331682 -0.332737 -0.354931 -0.307511 -0.226691 -0.229937 0.214444 0.296432 0.224220 0.211408 0.225197 0.224412 0.257805 0.202405 0.215555 0.217823 0.208665 0.240542 0.252480 0.225675 0.229122 0.351106 0.340954 0.00000 -9.96835 -9.96026 -9.95266 -9.94390 -9.94073 -9.94064 -9.92939 -9.92205 -9.91095 -9.90462 -9.90088 -9.89953 -0.94211 -0.93436 -0.92670 -0.85933 -0.80416 -0.76396 -0.70094 -0.68807 -0.66685 -0.66292 -0.62185 -0.57632 -0.56848 -0.54721 -0.53900 -0.51225 -0.48660 -0.46573 -0.45834 -0.45530 -0.45112 -0.43240 -0.42694 -0.40429 -0.39710 -0.39054 -0.38697 -0.37824 -0.36974 -0.36581 -0.35467 -0.35149 -0.34535 -0.32704 -0.32073 -0.31047 -0.29787 -0.29424 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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 -18.77761 -18.76102 -14.05135 -14.00712 -13.98363 -9.96835 -9.96026 -9.95266 -9.94390 -9.94073 -9.94064 -9.92939 -9.92205 -9.91095 -9.90462 -9.90088 -9.89953 -0.94211 -0.93436 -0.92670 -0.85933 -0.80416 -0.76396 -0.70094 -0.68807 -0.66685 -0.66292 -0.62185 -0.57632 -0.56848 -0.54721 -0.53900 -0.51225 -0.48660 -0.46573 -0.45834 -0.45530 -0.45112 -0.43240 -0.42694 -0.40429 -0.39710 -0.39054 -0.38697 -0.37824 -0.36974 -0.36581 -0.35467 -0.35149 -0.34535 -0.32704 -0.32073 -0.31047 -0.29787 -0.29424 -0.27588 -0.26283 -0.23724 -0.22361 -0.21222 -0.20539 -0.19734 -0.18000 -0.04884 -0.01563 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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 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 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85954 0.94194 0.91838 1.22843 1.06361 1.14603 0.48311 0.32277 0.38364 1.13237 0.85949 0.94799 0.90536 1.06983 1.09692 1.26554 0.29592 0.37726 0.48702 1.15930 0.83104 0.82155 0.72616 0.89694 0.91693 1.22329 0.02780 0.07207 0.43345 1.15921 0.83095 0.82746 0.71447 0.98445 1.12085 0.98026 0.08992 0.39834 0.07504 1.15985 0.83023 0.89038 0.77793 0.91509 0.88448 1.09691 -0.02794 0.28088 0.27547 1.17432 0.81419 0.73634 0.69711 0.79247 0.90805 0.91866 0.05110 0.15561 0.17316 1.17431 0.81423 0.73427 0.62197 0.80677 0.93296 0.90066 0.07524 0.15915 0.13480 1.17435 0.81419 0.73559 0.62641 0.94130 0.80470 0.88722 0.19724 0.02987 0.16423 1.17432 0.81398 0.76121 0.31412 0.81572 0.83183 0.95255 -0.07353 0.18958 -0.09550 1.17435 0.81395 0.76206 0.40071 0.92534 0.83116 0.84091 -0.04160 0.21233 0.10158 1.17442 0.81417 0.78120 0.43624 0.93457 0.81189 0.82144 0.11446 0.21152 0.11980 1.17445 0.81422 0.74786 0.60416 0.88342 0.76485 0.92338 0.14470 0.07384 0.15945 1.17445 0.81422 0.74796 0.59564 0.96036 0.73800 0.87437 0.23625 0.04770 0.12901 1.17433 0.81415 0.74757 0.51486 0.91153 0.80878 0.90993 0.10860 0.25374 0.11317 1.17439 0.81409 0.75363 0.54256 0.90464 0.77147 0.93669 0.09794 0.22961 0.08040 1.17442 0.81417 0.75394 0.52926 0.89508 0.77557 0.92958 0.01110 0.22993 0.10978 1.17440 0.81419 0.75284 0.52516 0.92207 0.78389 0.90052 0.14972 0.24605 -0.03537 0.51514 0.27544 0.50719 0.18659 0.51037 0.27116 0.51377 0.27260 0.51163 0.26714 0.51532 0.26281 0.51220 0.22502 0.51430 0.29278 0.51214 0.28290 0.51282 0.27340 0.51845 0.27559 0.51465 0.25377 0.51281 0.23960 0.51593 0.26280 0.51587 0.25930 0.48765 0.15567 0.49009 0.17088 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 O O N N N 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 H -0.479792 -0.437714 -0.108526 -0.180962 -0.083273 -0.421006 -0.354356 -0.375092 0.315719 -0.020801 -0.219718 -0.290348 -0.317969 -0.356662 -0.305421 -0.222825 -0.233466 0.209421 0.306220 0.218475 0.213622 0.221234 0.221867 0.262776 0.192919 0.204961 0.213785 0.205962 0.231583 0.247586 0.221265 0.224833 0.356675 0.339030 0.00000 1.35087100e+00 -7.64805345e-01 6.48256653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4336 -1.9439 1.6477 4.2759 -88.7726 -109.0897 -101.0883 -15.1517 -13.3355 1.3780 10.8776 -9.4395 -1.4381 -15.1517 -13.3355 1.3780 0.5184 -16.4631 19.2332 -31.3736 -26.2013 -22.3323 9.5835 -12.3436 -23.9143 9.3726 -3758.4520 -1430.1859 -870.4181 -170.7444 -88.5353 -144.0969 -121.2428 -74.4470 -136.2180 -1038.8055 -786.8825 -334.3560 -19.1035 -88.6076 -49.9007 0 -781.1287558 4.914E-9 1.917E-5 8.0872498,-7.0180482,-1.0692017,-11.2649332,-9.9146378,1.0245195 C01 [X(C12H17N3O2)] 1.350871 -0.7648053 0.6482567 @ -0.000008191 0.000008683 -0.000013354 -0.000020339 0.000009252 0.000031133 0.000052165 -0.000001882 -0.000017420 -0.000016092 0.000066430 -0.000017887 -0.000015619 -0.000033069 0.000022548 0.000005172 -0.000075246 0.000050315 -0.000025491 -0.000012866 0.000009007 -0.000014448 0.000033748 0.000009033 0.000011189 -0.000075175 -0.000003151 0.000020027 0.000033783 -0.000025975 0.000005940 0.000007608 -0.000018605 -0.000015921 -0.000034819 -0.000009314 0.000000589 -0.000020595 -0.000010717 -0.000020464 0.000016065 0.000004984 -0.000004727 0.000009598 0.000013188 0.000012544 -0.000002097 0.000012984 -0.000003559 0.000004500 -0.000012354 0.000005403 0.000024192 -0.000019289 -0.000008145 0.000008562 -0.000016688 0.000001838 0.000005357 0.000004886 0.000011952 -0.000000051 -0.000005443 0.000002294 -0.000002192 -0.000015259 -0.000003273 0.000002389 0.000007656 0.000001924 0.000004131 0.000004405 0.000006617 0.000006052 0.000005255 -0.000001462 0.000005398 0.000005267 0.000003691 -0.000001899 0.000006099 0.000000305 -0.000004900 -0.000003640 0.000004882 -0.000002859 0.000001359 0.000000597 0.000002581 -0.000002462 -0.000002829 0.000005679 -0.000000401 -0.000001728 0.000000914 0.000001473 -0.000003617 0.000007127 0.000015864 0.000018776 0.000005602 -0.000013494 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000203084 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26953.inp" -scrdir="/scratch/" chk=000203084-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 000203084 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 16 16 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000045 0.088851 0.029681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.561553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.2478791231 204 476 204 63 63 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 34 34 34 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599508 0.000000 3.032540 3.800798 0.000000 3.969109 5.100724 2.433309 0.000000 5.416298 6.061665 4.308746 2.296515 0.000000 3.044184 4.914170 1.473211 1.473652 3.703632 0.000000 2.432860 4.503580 1.480342 3.724853 5.579771 2.488396 0.000000 4.490026 2.495866 1.482414 3.067787 4.745094 2.492615 2.501072 0.000000 5.326101 5.488087 3.565821 1.408240 2.343869 2.589057 4.936255 3.751497 0.000000 6.046777 6.056165 4.518532 2.260128 1.417411 3.706385 5.909220 4.701421 1.439201 0.000000 4.109728 5.486032 3.113833 1.401341 1.341905 2.556855 4.290584 3.826142 2.251716 2.181715 0.000000 1.476496 5.561691 2.525338 4.253930 5.731950 3.243112 1.532469 3.769880 5.625744 6.370388 4.406770 0.000000 5.182387 1.470608 2.501429 3.996898 5.078362 3.728999 3.252403 1.544411 4.683378 5.280549 4.298699 4.184924 0.000000 6.214965 5.843595 4.270470 2.584548 3.683556 3.275102 5.569058 4.181364 1.412264 2.495645 3.649199 6.495585 5.295446 0.000000 7.439246 6.882464 5.816409 3.604053 2.562327 4.993907 7.239409 5.803905 2.471152 1.413488 3.570481 7.771754 6.331363 2.898407 0.000000 7.557745 6.676542 5.603761 3.780996 4.215714 4.658295 6.947330 5.369956 2.405801 2.815805 4.579731 7.856151 6.321444 1.411507 2.472154 0.000000 8.085433 7.148895 6.252992 4.173672 3.787398 5.358598 7.669492 6.068934 2.797525 2.421053 4.551379 8.408900 6.775941 2.477425 1.410055 1.426401 0.000000 3.820879 5.160662 2.168492 2.084605 4.367924 1.114524 3.027355 2.737671 2.658887 4.016628 3.413333 4.038687 4.200455 2.826500 5.122739 4.233346 5.188632 0.000000 2.192392 5.822422 2.087605 2.117561 4.084613 1.101918 2.529145 3.404293 3.314905 4.289667 2.856666 2.834132 4.534699 4.057034 5.610485 5.412853 6.058995 1.800627 0.000000 2.626604 5.213708 2.167980 4.121633 6.196338 2.688865 1.115647 3.077406 5.225333 6.361100 4.913707 2.161831 4.108491 5.643558 7.647282 7.048043 7.925040 2.873644 2.578365 0.000000 3.372047 3.970920 2.101004 4.524007 6.270055 3.389786 1.105444 2.513862 5.650323 6.593203 5.042365 2.138929 2.893054 6.220205 7.879847 7.554678 8.283594 3.830892 3.601147 1.780815 0.000000 4.936960 2.669182 2.169175 3.936082 5.783322 3.102158 2.676231 1.114436 4.516968 5.610818 4.850822 4.143681 2.175992 4.664690 6.639873 5.846452 6.722463 3.024949 3.934011 2.944226 2.452365 0.000000 5.087625 2.785069 2.111267 2.657540 4.237072 2.505193 3.398693 1.107103 2.950034 3.921800 3.552208 4.610496 2.168071 3.234490 4.887507 4.330105 5.037485 2.547771 3.579946 3.846294 3.583103 1.785558 0.000000 3.490096 5.627441 3.076927 2.173300 2.160064 2.833618 3.973677 4.017154 3.285373 3.241686 1.087652 3.749008 4.299844 4.650590 4.601135 5.650593 5.632769 3.872072 2.859848 4.711742 4.710973 5.042033 4.033984 0.000000 2.131934 6.147884 3.459287 5.339626 6.837171 4.238710 2.167830 4.550474 6.695764 7.477595 5.515037 1.111469 4.872759 7.497347 8.876297 8.876847 9.483800 4.912122 3.785915 2.509068 2.402352 4.726670 5.486414 4.822587 0.000000 2.139419 5.276354 2.713183 4.263865 5.352544 3.576645 2.167409 3.819107 5.640993 6.169081 4.104238 1.109119 3.861659 6.667428 7.566079 7.956352 8.344440 4.529882 3.323650 3.081115 2.521810 4.397543 4.637465 3.295507 1.814162 0.000000 5.201732 2.148031 2.758401 3.688330 4.299033 3.787167 3.708607 2.180854 4.368449 4.683330 3.656849 4.345633 1.108953 5.203827 5.734908 6.140780 6.371309 4.442476 4.552105 4.669324 3.565588 3.093296 2.488817 3.627976 5.156158 3.801350 0.000000 4.979309 2.044359 2.765567 4.678831 5.804604 4.186449 3.000194 2.194358 5.556819 6.167454 4.891447 3.756171 1.103288 6.224817 7.299439 7.327836 7.802434 4.736116 4.799388 3.922899 2.359916 2.558902 3.093637 4.663286 4.246866 3.393621 1.794467 0.000000 6.071716 5.807789 4.108061 2.959141 4.547030 3.136205 5.243618 3.986422 2.203557 3.498898 4.244696 6.317288 5.297922 1.095431 3.993708 2.183972 3.469798 2.353759 3.907722 5.131224 5.868886 4.225034 3.143501 5.130686 7.232116 6.651138 5.427830 6.154006 0.000000 8.119182 7.530859 6.635779 4.438429 2.872258 5.884287 8.048847 6.643724 3.465441 2.179593 4.104885 8.458539 6.997665 3.992748 1.094366 3.472121 2.193274 6.121012 6.438212 8.534299 8.673350 7.540571 5.771308 5.029576 9.569396 8.145300 6.277946 7.942798 5.088056 0.000000 8.349516 7.222317 6.341492 4.720645 5.310876 5.412517 7.620821 5.998547 3.404340 3.911331 5.626663 8.635308 7.012592 2.168279 3.453395 1.095799 2.181921 4.808663 6.169198 7.609854 8.186242 6.309178 4.953177 6.683791 9.611912 8.815709 6.950781 8.022370 2.504618 4.365528 0.000000 9.173591 7.973399 7.326313 5.267606 4.713277 6.446878 8.748460 7.068273 3.892697 3.418278 5.586616 9.502301 7.718969 3.456394 2.171554 2.180392 1.095478 6.233830 7.143056 8.992866 9.338165 7.684649 6.009748 6.657830 10.577341 9.422510 7.304502 8.769992 4.356682 2.527792 2.493702 0.000000 0.989022 7.343963 3.909537 4.652923 5.787646 3.915596 3.304858 5.358093 6.012544 6.574656 4.548437 2.038401 5.899408 6.993011 7.962940 8.292479 8.714019 4.740445 3.022301 3.550007 4.135832 5.857181 5.956297 3.776722 2.426096 2.412775 5.811739 5.625176 6.927872 8.552006 9.126943 9.790052 0.000000 7.042681 0.990362 4.114287 4.953207 5.749858 4.993492 5.057702 2.745086 5.091580 5.579975 5.364451 6.152943 2.023642 5.345217 6.247672 6.017659 6.432920 5.155134 5.993095 5.720714 4.686168 3.019157 2.624232 5.679246 6.845148 5.868860 2.389704 2.875758 5.400575 6.881202 6.530732 7.189182 7.807623 0.000000 C12H17N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,7,8,12,13,11,6,10,9,5,3,4,1,2/E:(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,11.3,12.3,13.2/rA:34OONNN2CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s3;s4;s5s9;s4s5;s1s7;s2s8;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6429439 0.2817065 0.2350866 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= 9316 NPrTT= 47379 LenC2= 8448 LenP2D= 27663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.72D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -780.863557975166 -780.872559720185 -0.009001745020 -781.075550077352 -0.202990357167 -781.090179176948 -0.014629099596 -781.125757525415 -0.035578348468 -781.128655727397 -0.002898201982 -781.128777259801 -0.000121532403 -781.128810740537 -0.000033480737 -781.128813647560 -0.000002907022 -781.128716364849 0.000097282711 -781.128716566983 -0.000000202134 -781.128716555787 0.000000011196 -781.128716630787 -0.000000075001 -781.128716640690 -0.000000009903 -781.128716640890 -0.000000000200 -781.128716640905 -0.000000000015 -781.128716640942 -0.000000000037 -781.128716641 17 7.773950648321e+02 -4.234094031104e+03 1.469322370508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941996. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 3.41D+02 9.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 8.99D+01 1.86D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 4.02D-01 5.98D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.02D-04 1.17D-03. 62 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 2.56D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 2.74D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 1.11D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.432 19.149 120.552 -5.038 -16.304 139.089 349.672 44.737 191.071 -7.455 -46.997 285.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2290.600S Mon Nov 6 23:50:05 2017 -18.77760 -18.76102 -14.05133 -14.00714 -13.98363 -9.96835 -9.96026 -9.95265 -9.94391 -9.94074 -9.94062 -9.92940 -9.92204 -9.91094 -9.90461 -9.90087 -9.89952 -0.94211 -0.93436 -0.92670 -0.85933 -0.80416 -0.76395 -0.70094 -0.68807 -0.66684 -0.66292 -0.62185 -0.57633 -0.56847 -0.54721 -0.53899 -0.51224 -0.48660 -0.46572 -0.45834 -0.45530 -0.45112 -0.43240 -0.42693 -0.40429 -0.39710 -0.39054 -0.38696 -0.37824 -0.36974 -0.36580 -0.35467 -0.35149 -0.34535 -0.32704 -0.32073 -0.31047 -0.29786 -0.29424 -0.27588 -0.26283 -0.23723 -0.22362 -0.21222 -0.20540 -0.19734 -0.18001 -0.04884 -0.01562 0.00573 0.02092 0.03324 0.06941 0.07220 0.08237 0.08947 0.10047 0.10411 0.10703 0.11612 0.11931 0.12449 0.13168 0.13409 0.13679 0.14331 0.15256 0.15366 0.15958 0.16396 0.16837 0.17391 0.18653 0.19518 0.19900 0.20916 0.21231 0.22575 0.22749 0.23835 0.25209 0.25557 0.27164 0.27675 0.28872 0.29702 0.30098 0.30703 0.31262 0.32370 0.33184 0.33447 0.33879 0.34888 0.35319 0.35875 0.36671 0.37012 0.37522 0.38141 0.38928 0.39704 0.40566 0.41591 0.41973 0.42783 0.43382 0.43910 0.44329 0.45821 0.46835 0.47432 0.48071 0.51161 0.53466 0.54149 0.56595 0.59270 0.60140 0.61756 0.62349 0.62976 0.64229 0.65079 0.66588 0.68251 0.69719 0.70106 0.71700 0.74073 0.75370 0.80966 0.83392 0.84157 0.85707 0.86377 0.86894 0.89037 0.90242 0.90841 0.92324 0.92672 0.95361 0.95775 0.98097 0.98396 1.00349 1.03829 1.04633 1.05145 1.08406 1.09168 1.09348 1.11451 1.14054 1.14833 1.16304 1.18374 1.19810 1.22833 1.24178 1.28481 1.31095 1.32344 1.35651 1.45705 1.49345 1.49847 1.53573 1.63444 1.64419 22.30205 22.45964 22.48971 22.50106 22.53235 22.56778 22.58192 22.61254 22.62501 22.65842 22.68216 22.77773 31.51406 31.52146 31.56777 41.45614 41.47501 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 O O N N N 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 H -0.479757 -0.437700 -0.108573 -0.181115 -0.083299 -0.420790 -0.354347 -0.375051 0.315811 -0.020923 -0.219716 -0.290570 -0.318010 -0.356545 -0.305322 -0.222850 -0.233468 0.209374 0.306138 0.218460 0.213645 0.221256 0.221851 0.262818 0.192948 0.205021 0.213791 0.205981 0.231578 0.247537 0.221277 0.224836 0.356684 0.339032 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 O O N N N C C C C C C C C C C C C -0.123073 -0.098669 -0.108573 -0.181115 -0.083299 0.094722 0.077758 0.068056 0.315811 -0.020923 0.043102 0.107399 0.101762 -0.124967 -0.057785 -0.001574 -0.008632 0.00000 -1.36907281e+00 -3.48653619e-01 -9.13037478e-01 2.04431522e+02 1.91491112e+01 1.20551674e+02 -5.03830924e+00 -1.63037069e+01 1.39089187e+02 -12.5257 -5.8018 -4.5883 -1.9696 -0.0008 -0.0005 -0.0003 18.0366 30.5459 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 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|A|A|A|A|A|A|A|A|A -11.6784 17.8301 30.5220 45.1627 82.1772 89.6535 113.6747 143.0192 185.2390 218.4339 229.8254 260.4373 286.1585 301.7975 318.1701 329.2686 347.6779 399.2125 421.4255 443.2224 483.4330 505.3254 552.2855 577.6049 602.8407 630.2907 745.5760 750.4375 762.8278 767.9080 782.6326 811.0288 826.9023 854.0517 855.1229 860.1668 933.2228 935.1846 959.9173 975.1512 988.8823 1007.2183 1023.6022 1041.8703 1055.1992 1060.2228 1071.2660 1100.4707 1117.1684 1148.1895 1157.9066 1179.6091 1191.1655 1204.1020 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