Gaussian 09 GINC-KIMIK2070 CBGUSER 000281228 EM64L-G09RevD.01 23-Mar-2018 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 277.1278609999998 0 1 AuxInfo=1/0/N:18,19,20,13,14,16,17,11,15,8,12,9,7,10,6,4,5,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.1,16.1,20.4/rA:40P4OOO1ON1CCC3C3C3C2CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s9;s9;s6s7;s2;s3;s10;s11;s15s16;s13;s14;s5;s7;s8;s8;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27092.inp" -scrdir="/scratch/" chk=000281228.chk nprocshared=4 mem=3GB #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 000281228 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 31 16 16 16 16 14 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 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 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 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 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 R37 R38 R39 R40 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 10 11 11 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 2 3 4 7 13 14 10 20 12 8 12 21 9 22 23 10 11 15 16 24 18 25 26 19 27 28 17 29 17 30 31 32 33 34 35 36 37 38 39 40 1.6425 1.6545 1.4724 1.9 1.4596 1.4619 1.3766 1.4477 1.1566 1.5369 1.4401 1.1243 1.5031 1.1198 1.1143 1.4195 1.396 1.3992 1.4018 1.0906 1.5171 1.1067 1.1078 1.5166 1.1101 1.1068 1.3994 1.0847 1.3948 1.0874 1.0899 1.1014 1.0983 1.0947 1.1006 1.0987 1.0947 1.1005 1.0927 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 10 1 1 1 8 8 12 7 7 7 9 9 22 8 8 10 5 5 9 9 9 16 2 2 2 18 18 25 3 3 3 19 19 27 10 10 17 11 11 17 15 15 16 13 13 13 32 32 33 14 14 14 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 7 4 7 7 13 14 20 8 12 21 12 21 21 9 22 23 22 23 23 10 11 11 9 15 15 16 24 24 18 25 26 25 26 26 19 27 28 27 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 101.5662 113.1361 105.1929 117.6559 99.8546 117.2936 118.0019 115.6719 118.4255 108.5847 106.3596 108.7843 112.6295 109.8846 110.4569 112.5312 111.4396 109.311 110.4324 108.7387 104.0038 120.8927 121.3317 117.7458 113.2293 124.9347 121.8334 121.0719 119.5514 119.375 103.2509 107.6961 110.6161 111.9027 112.1069 110.9275 103.7908 110.5635 107.0386 112.317 112.4277 110.3865 118.7559 121.3212 119.9224 120.074 119.7134 120.2112 120.5163 119.4256 120.0578 110.6102 111.3525 111.8149 106.1465 108.1979 108.5 111.2018 111.0093 111.6113 106.4375 108.2614 108.1141 101.2086 110.6931 110.2854 110.9751 111.1072 112.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 6 6 12 12 7 7 2 2 -1 -2 180.3675 estimate D2E/DX2|estimate D2E/DX2 179.3179 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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 20 20 10 10 10 1 1 1 12 12 12 21 21 21 7 7 22 22 23 23 8 8 11 11 8 8 10 10 5 5 9 9 9 9 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 10 10 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 13 13 13 14 14 14 8 12 21 8 12 21 8 12 21 18 25 26 19 27 28 9 15 38 39 40 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 5 15 5 15 16 24 16 24 17 29 17 29 17 30 17 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 31 16 31 15 31 15 31 -37.5247 -164.5856 66.1613 -125.192 -1.1336 126.926 166.051 44.5998 -74.3854 -88.9949 149.554 30.5687 39.3042 -82.1469 158.8679 163.1591 -78.3248 43.0485 -157.933 -37.2897 82.9824 -174.8313 5.7387 -179.659 -61.9526 62.6543 86.2653 -38.4123 -152.8106 -156.2112 79.1113 -35.287 -32.6081 -157.2856 88.316 -116.686 65.3475 8.5429 -169.4237 122.0626 -55.904 2.8124 -177.7377 -179.1502 0.2998 178.2155 -1.3146 0.1872 -179.3429 178.9257 -1.3449 -0.4578 179.2716 -0.5084 179.9321 179.0225 -0.5369 51.8891 -65.8879 172.548 -63.6581 178.5649 57.0008 170.9732 53.1962 -68.3679 65.146 -53.1549 -173.8439 -54.3068 -172.6078 66.7033 -179.5317 62.1673 -58.5216 0.1297 179.9582 -179.6036 0.225 0.3451 -179.4824 179.9023 0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 12255 LenP2D= 38509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.88D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00255 0.00310 0.00410 0.00494 0.00514 0.00547 0.00835 0.01006 0.01275 0.01617 0.01916 0.02018 0.02087 0.02099 0.02112 0.02121 0.02139 0.02236 0.02674 0.04464 0.04888 0.05061 0.05418 0.05588 0.05635 0.05714 0.05721 0.05776 0.05793 0.05918 0.06044 0.06964 0.07240 0.07550 0.08736 0.09038 0.09400 0.09961 0.10639 0.10972 0.11625 0.13085 0.13130 0.13543 0.13590 0.15068 0.15508 0.15857 0.15925 0.15944 0.15986 0.16000 0.16005 0.16014 0.16021 0.16034 0.16171 0.16330 0.16749 0.17580 0.19102 0.19912 0.21136 0.21701 0.22103 0.22340 0.22498 0.23390 0.24300 0.24421 0.25359 0.26627 0.28269 0.30294 0.30755 0.30850 0.31215 0.31710 0.32007 0.32170 0.32779 0.32948 0.33017 0.33371 0.33525 0.33658 0.33757 0.33811 0.33853 0.34203 0.34277 0.34420 0.34490 0.34733 0.34848 0.35126 0.35554 0.35834 0.36581 0.37673 0.38381 0.38785 0.39612 0.41813 0.42266 0.42465 0.44965 0.46024 0.46292 0.47107 0.49859 0.61781 1.27352 RFO step: Lambda=-5.38665479D-08. 1 2 3 0.00189374 0.00000171 0.00000000 0.00000124 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.27736 3.29493 3.00048 3.65754 2.82627 2.82384 2.64050 2.77338 2.25623 2.95824 2.76647 2.09137 2.87415 2.08063 2.09154 2.69521 2.67114 2.67867 2.67034 2.07457 2.88282 2.09298 2.09002 2.88303 2.08902 2.09181 2.66863 2.06799 2.67082 2.06918 2.07100 2.08360 2.08448 2.09005 2.08423 2.08547 2.08982 2.07806 2.08744 2.09257 1.83957 1.93146 1.87545 2.02787 1.69413 2.06968 2.11776 2.07029 2.06025 1.93929 1.94943 1.78681 1.95158 1.92600 1.90379 1.96930 1.90542 1.86001 1.91078 1.93141 1.88453 2.09192 2.12451 2.06663 2.02212 2.15710 2.10356 2.12094 2.07795 2.08424 1.84481 1.91139 1.90186 1.93748 1.95999 1.90688 1.85285 1.89652 1.90296 1.95386 1.95499 1.90088 2.09049 2.10095 2.09162 2.08200 2.09942 2.10176 2.10151 2.08445 2.09716 1.92734 1.93077 1.91822 1.89449 1.89525 1.89703 1.92379 1.93618 1.91670 1.89892 1.89460 1.89284 1.83222 1.92171 1.94621 1.91312 1.91168 1.93604 3.16576 3.14604 -0.67412 -2.87984 1.11887 -1.75770 0.38754 2.59962 2.58291 0.39047 -1.64426 -1.80430 2.28644 0.25171 0.37783 -1.81461 2.43385 3.08753 -1.10734 0.97760 -3.00236 -0.89799 1.17164 2.69196 -0.48010 -2.98195 -0.92416 1.23272 1.02048 -1.10829 -3.13953 -3.07146 1.08296 -0.94828 -0.94908 -3.07785 1.17409 -2.04112 1.08380 0.08462 -3.07365 2.15977 -0.99850 -0.10031 3.07075 3.05741 -0.05472 -3.09510 0.03425 0.03005 -3.12379 -3.06854 0.05601 0.04123 -3.11741 0.00824 -3.13551 -3.12107 0.01837 1.05750 -1.04019 -3.13512 -1.01355 -3.11123 1.07701 3.12919 1.03151 -1.06343 1.06337 -1.04105 -3.13324 -1.00348 -3.10791 1.08309 3.13865 1.03422 -1.05797 -0.00191 3.12806 -3.12654 0.00342 -0.02265 3.13066 3.12110 -0.00878 0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00002 0.00000 0.00002 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-0.00021 -0.00026 -0.00026 -0.00013 -0.00018 -0.00018 -0.00025 -0.00030 -0.00031 -0.00025 -0.00035 -0.00032 -0.00039 -0.00049 -0.00046 -0.00041 -0.00051 -0.00048 0.00000 0.00006 -0.00005 0.00001 0.00009 0.00002 0.00002 -0.00004 3.27748 3.29491 3.00049 3.65752 2.82636 2.82396 2.64055 2.77348 2.25624 2.95826 2.76652 2.09137 2.87414 2.08063 2.09152 2.69515 2.67118 2.67868 2.67031 2.07457 2.88283 2.09294 2.09003 2.88301 2.08899 2.09181 2.66860 2.06801 2.67085 2.06918 2.07101 2.08359 2.08448 2.09006 2.08423 2.08547 2.08983 2.07807 2.08742 2.09256 1.83944 1.93145 1.87574 2.02787 1.69424 2.06944 2.11781 2.07018 2.06020 1.93931 1.94949 1.78687 1.95145 1.92604 1.90375 1.96936 1.90542 1.85993 1.91073 1.93145 1.88457 2.09188 2.12454 2.06664 2.02224 2.15698 2.10356 2.12093 2.07792 2.08427 1.84482 1.91130 1.90182 1.93751 1.95998 1.90696 1.85292 1.89659 1.90278 1.95388 1.95502 1.90088 2.09050 2.10094 2.09161 2.08199 2.09944 2.10175 2.10151 2.08446 2.09716 1.92731 1.93083 1.91819 1.89452 1.89524 1.89701 1.92376 1.93622 1.91664 1.89900 1.89459 1.89283 1.83223 1.92171 1.94618 1.91305 1.91171 1.93610 3.16583 3.14613 -0.67539 -2.88102 1.11778 -1.75565 0.38948 2.60135 2.58278 0.39045 -1.64428 -1.80446 2.28640 0.25166 0.37764 -1.81469 2.43376 3.08679 -1.10808 0.97689 -3.00139 -0.89693 1.17263 2.69105 -0.48108 -2.98158 -0.92386 1.23306 1.01957 -1.10916 -3.14041 -3.07237 1.08208 -0.94917 -0.95011 -3.07885 1.17309 -2.04173 1.08312 0.08401 -3.07432 2.15919 -0.99914 -0.10033 3.07080 3.05745 -0.05461 -3.09507 0.03416 0.03002 -3.12393 -3.06856 0.05604 0.04113 -3.11746 0.00817 -3.13552 -3.12102 0.01848 1.05729 -1.04045 -3.13539 -1.01367 -3.11141 1.07683 3.12894 1.03120 -1.06374 1.06312 -1.04140 -3.13356 -1.00387 -3.10839 1.08263 3.13824 1.03371 -1.05845 -0.00191 3.12812 -3.12660 0.00343 -0.02256 3.13068 3.12113 -0.00882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.007289 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.793506e-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 R37 R38 R39 R40 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 10 11 11 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 2 3 4 7 13 14 10 20 12 8 12 21 9 22 23 10 11 15 16 24 18 25 26 19 27 28 17 29 17 30 31 32 33 34 35 36 37 38 39 40 1.7343 1.7436 1.5878 1.9355 1.4956 1.4943 1.3973 1.4676 1.1939 1.5654 1.464 1.1067 1.5209 1.101 1.1068 1.4262 1.4135 1.4175 1.4131 1.0978 1.5255 1.1076 1.106 1.5256 1.1055 1.1069 1.4122 1.0943 1.4133 1.095 1.0959 1.1026 1.1031 1.106 1.1029 1.1036 1.1059 1.0997 1.1046 1.1073 -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|-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 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 10 1 1 1 8 8 12 7 7 7 9 9 22 8 8 10 5 5 9 9 9 16 2 2 2 18 18 25 3 3 3 19 19 27 10 10 17 11 11 17 15 15 16 13 13 13 32 32 33 14 14 14 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 7 4 7 7 13 14 20 8 12 21 12 21 21 9 22 23 22 23 23 10 11 11 9 15 15 16 24 24 18 25 26 25 26 26 19 27 28 27 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 105.3995 110.6644 107.4552 116.1881 97.0664 118.5841 121.3389 118.6187 118.0437 111.1129 111.6942 102.3764 111.8175 110.3516 109.0794 112.8324 109.1727 106.5706 109.4797 110.6617 107.9754 119.8583 121.7257 118.4093 115.859 123.5925 120.5253 121.5207 119.0577 119.418 105.6996 109.5143 108.9685 111.0094 112.2994 109.256 106.1603 108.6624 109.0317 111.9482 112.0128 108.9127 119.7765 120.3756 119.8408 119.2898 120.2881 120.422 120.4078 119.4304 120.1584 110.4286 110.6251 109.9057 108.5463 108.5899 108.6917 110.2251 110.935 109.819 108.8 108.5524 108.4519 104.9783 110.1061 111.5093 109.6137 109.5313 110.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 6 12 7 2 -1 181.3846 -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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 20 20 10 10 10 1 1 1 12 12 12 21 21 21 7 7 22 22 23 23 8 8 11 11 8 8 10 10 5 5 9 9 9 9 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 10 10 29 29 11 11 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 10 10 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 13 13 13 14 14 14 8 12 21 8 12 21 8 12 21 18 25 26 19 27 28 9 15 38 39 40 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 5 15 5 15 16 24 16 24 17 29 17 29 17 30 17 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 31 16 31 15 31 15 -38.6242 -165.0025 64.1064 -100.7086 22.2045 148.9474 147.9898 22.372 -94.209 -103.379 131.0032 14.4222 21.6481 -103.9697 139.4493 176.9027 -63.4458 56.0125 -172.0224 -51.4509 67.1302 154.238 -27.5077 -170.8532 -52.9504 70.6295 58.469 -63.5001 -179.8818 -175.9819 62.0489 -54.3327 -54.3785 -176.3477 67.2706 -116.9476 62.097 4.8485 -176.1069 123.7455 -57.2099 -5.7474 175.9407 175.1765 -3.1353 -177.3363 1.9622 1.7216 -178.9799 -175.8142 3.2091 2.3621 -178.6146 0.4719 -179.6515 -178.8241 1.0525 60.5903 -59.5983 -179.6294 -58.072 -178.2606 61.7084 179.2896 59.1009 -60.9301 60.9267 -59.648 -179.5216 -57.4952 -178.0699 62.0565 179.8314 59.2567 -60.617 -0.1092 179.2246 -179.1377 0.196 -1.2976 179.3736 178.826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 277.1278609999998 AuxInfo=1/0/N:18,19,20,13,14,16,17,11,15,8,12,9,7,10,6,4,5,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.1,16.1,20.4/rA:40P4OOO1ON1CCC3C3C3C2CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s9;s9;s6s7;s2;s3;s10;s11;s15s16;s13;s14;s5;s7;s8;s8;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.518391 0.000000 4.334415 2.653139 5.174172 5.234696 7.824456 4.077054 4.943551 6.332534 7.315322 7.976602 7.891445 4.272546 2.171894 6.122802 9.024125 8.965780 9.472417 1.102591 7.141603 8.347377 5.268686 6.336867 6.858007 7.684783 2.516147 3.107766 6.733115 5.729701 9.656503 9.556878 10.388985 0.000000 4.297766 2.647853 4.747034 5.071238 8.020066 5.401348 5.469038 6.865585 7.531244 8.045523 7.991434 5.252407 2.174732 5.310816 8.874307 8.847324 9.244386 1.103058 6.279643 8.351198 5.665709 6.933666 7.574869 7.891625 3.100002 2.544455 6.008687 4.658631 9.429008 9.383007 10.038199 1.790568 0.000000 4.949153 3.386780 5.194438 6.098990 8.797628 5.061037 5.572903 7.103986 7.902369 8.688183 8.184034 5.114379 2.167808 6.041894 9.583882 9.147100 9.791084 1.106006 6.738444 9.379343 5.546586 7.350990 7.596996 7.842916 2.533264 2.546569 6.881989 5.602388 10.289560 9.557064 10.630026 1.793453 1.794976 0.000000 4.276832 5.403924 2.661390 4.900674 5.954825 7.257982 4.820883 5.237683 4.343176 4.799241 3.572044 6.136707 5.556891 2.169660 4.559653 3.270536 3.824297 6.929037 1.102928 6.542800 4.202824 6.005688 5.888097 3.723752 5.758496 4.812870 2.522863 3.104713 5.309804 3.217179 4.158368 7.682181 7.026226 7.347900 0.000000 4.368561 4.928323 2.661488 5.235152 7.056766 7.267181 5.215241 6.076407 5.544073 6.095237 4.963415 6.281830 4.726247 2.179133 6.072587 4.961611 5.532334 5.906990 1.103584 7.577744 4.570004 6.797110 6.759100 4.906923 5.090598 3.759304 3.109624 2.546690 6.777077 4.924584 5.902616 6.820592 5.919517 6.163828 1.794117 0.000000 4.923758 5.769687 3.390403 5.273802 6.796314 8.337937 6.006047 6.530782 5.669310 5.816853 5.152880 7.255993 5.955697 2.166704 5.431207 4.744259 4.883665 7.094784 1.105886 7.040670 5.551968 7.121410 7.333970 5.441498 6.449856 5.090041 2.547054 2.539546 5.910594 4.756255 4.992750 7.951997 6.920179 7.518895 1.793207 1.792607 0.000000 4.942445 6.087515 6.084221 3.586366 2.048747 6.812454 5.383705 4.515040 4.385561 3.322385 5.679082 6.070279 7.522414 6.237943 3.995190 6.109691 5.391268 8.378281 7.490370 1.099663 6.265338 3.673068 5.303996 6.550777 7.757297 7.891021 5.395171 6.566525 3.736838 7.198262 6.092334 8.225453 8.354949 9.429739 7.424825 8.322950 7.889739 0.000000 4.201986 5.513118 4.945748 2.781985 2.118646 7.005477 5.057700 4.427230 3.875353 2.706790 4.926573 6.062848 6.887909 4.769514 2.982835 5.103690 4.270335 7.855969 5.962724 1.104626 5.733937 3.935725 5.401362 5.877626 7.261132 7.020368 3.814719 5.107004 2.692102 6.136456 4.871664 7.939772 7.728567 8.869355 5.963817 6.873013 6.233704 1.801378 0.000000 5.615738 7.047909 6.317121 4.364216 2.138182 7.869341 5.983262 4.919807 4.232598 2.853615 5.257969 6.962628 8.392265 6.228554 2.896994 5.293101 4.278966 9.433162 7.226290 1.107343 6.646005 4.375308 5.653775 6.281779 8.610065 8.561976 5.227205 6.734371 2.285533 6.325272 4.768157 9.441569 9.406401 10.433532 6.997920 8.192473 7.484722 1.802685 1.822144 0.000000 0.4346408 0.2269177 0.1975634 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= 238 239 239 239 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 12154 LenP2D= 37734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1240.50435300821 -1240.37102410050 0.133328907706 -1240.80971568639 -0.438691585888 -1241.00083362623 -0.191117939847 -1241.05071060719 -0.049876980952 -1241.05963753031 -0.008926923125 -1241.06096305236 -0.001325522052 -1241.06126199767 -0.000298945310 -1241.06128676853 -0.000024770856 -1241.06129182785 -0.000005059318 -1241.06138186077 -0.000090032919 -1241.06138291359 -0.000001052822 -1241.06138256158 0.000000352008 -1241.06138388097 -0.000001319390 -1241.06138394317 -0.000000062201 -1241.06138394819 -0.000000005019 -1241.06138394896 -0.000000000772 -1241.06138394900 -0.000000000042 -1241.06138394904 -0.000000000031 -1241.06138395 19 1.237073336709e+03 -6.608458700250e+03 2.281961508551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11468676e+00 -1.92262595e+00 -3.86984121e-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 36 37 38 39 40 15 8 8 8 8 7 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 1 1 1 1 -0.003528853 -0.009097915 -0.095835620 -0.028885108 -0.000763824 0.002251917 0.015901331 -0.020472636 -0.007479028 0.019882772 0.050009761 0.114122001 -0.003829940 0.004228838 0.006862475 -0.058612825 0.056970088 -0.016284366 0.001943992 -0.007554500 -0.003801092 0.009714740 0.022237058 0.008590627 0.004701016 -0.001069207 0.002302590 -0.007520931 0.005954475 -0.007711386 -0.002516450 0.000155664 -0.005664796 0.046941181 -0.042329740 0.005751448 -0.014649501 -0.006287815 -0.006837718 0.008369661 -0.015371246 0.003957214 0.004010660 -0.000261323 0.003417910 0.000503039 -0.002116508 -0.011616204 0.009287142 -0.006240728 -0.001104527 -0.008050020 -0.000509930 -0.000804407 0.005485154 -0.004232093 -0.003418498 -0.012638510 0.009016672 0.006108104 -0.004565485 0.004883478 0.010934907 -0.003079711 -0.006279580 -0.008535438 -0.002553047 -0.005009622 -0.001382150 -0.002507367 0.002188279 -0.003524376 -0.000404755 -0.002758887 -0.003241854 -0.000808398 0.002787467 -0.001326001 -0.003984839 -0.002961973 -0.000797634 0.003833427 -0.000050479 0.003260852 0.003444592 -0.001946585 0.004900235 0.001567900 -0.001465473 -0.004780155 0.003139966 -0.002276802 -0.000738744 0.000588918 0.002677680 -0.002117116 0.002471607 -0.003080219 0.002369216 -0.001941929 -0.004093701 -0.005790430 0.000356967 0.002006969 0.001027030 -0.003976447 -0.003028147 0.000329921 0.003805933 -0.003793470 0.005417046 0.005913345 -0.002848084 0.005488038 0.003577061 -0.008349120 0.003850031 0.008613713 0.001133177 0.001849977 0.114122001 0.018490771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.10062935286 -1241.10065227971 -0.000022926845 -1241.10079363363 -0.000141353924 -1241.10078907292 0.000004560714 -1241.10079567735 -0.000006604439 -1241.10079550459 0.000000172763 -1241.10079605943 -0.000000554841 -1241.10079607496 -0.000000015529 -1241.10079607656 -0.000000001599 -1241.10079607674 -0.000000000180 -1241.10079607679 -0.000000000045 -1241.10079607683 -0.000000000040 -1241.10079608 12 1.235525665769e+03 -6.512614971912e+03 2.235380885674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -76.496277 -18.794067 -18.789523 -18.787035 -18.747134 -14.026520 -9.977131 -9.967851 -9.961557 -9.960520 -9.960232 -9.942087 -9.926405 -9.921117 -9.914323 -9.913263 -9.910409 -9.907423 -9.897347 -9.892555 -6.466831 -4.683934 -4.683230 -4.681416 -0.965304 -0.963340 -0.926641 -0.880190 -0.848823 -0.786690 -0.755272 -0.703146 -0.691728 -0.689595 -0.682394 -0.634213 -0.615367 -0.584974 -0.566447 -0.547890 -0.535833 -0.527752 -0.489315 -0.476230 -0.460911 -0.457800 -0.433063 -0.430727 -0.427267 -0.424657 -0.408769 -0.402070 -0.397165 -0.385151 -0.373990 -0.373013 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74230 1.22722 0.95537 1.02539 1.03915 0.30725 1.82790 1.82879 1.83144 0.16572 0.16590 0.16459 0.53714 0.54526 0.58492 0.24974 0.32190 0.15519 1.13247 0.85931 0.94014 0.96869 0.98427 1.26175 1.14118 0.30437 0.48796 0.41543 1.13245 0.85936 0.93621 0.97111 1.23944 1.01956 1.13175 0.47419 0.31785 0.45901 1.13271 0.85905 0.96333 1.02444 1.13608 1.18167 0.99704 0.45397 0.49381 0.36700 1.13230 0.85940 0.94082 0.90795 1.29743 1.17136 0.96856 0.46055 0.39199 0.15693 1.16046 0.82959 0.95516 0.76025 0.96881 0.90622 0.82664 0.17952 0.19566 0.21525 1.17430 0.81400 0.70654 0.75869 0.85999 0.88611 0.90128 0.08297 0.14284 0.21123 1.17425 0.81414 0.72065 0.70481 0.81512 0.88839 0.97170 0.05134 0.13231 0.28538 1.17433 0.81393 0.74800 0.41864 0.85706 0.84795 0.89665 -0.01880 0.06113 -0.14292 1.17446 0.81384 0.77355 0.36208 0.88785 0.80252 0.83612 0.04224 0.10231 -0.01087 1.17439 0.81402 0.75191 0.54919 0.87105 0.83510 0.90644 0.13919 0.13131 0.17122 1.17462 0.81374 0.78183 0.32006 0.88570 0.83920 0.78954 0.15086 0.15937 0.21114 1.17446 0.81423 0.75027 0.60932 0.82469 0.92384 0.81758 0.04950 0.15164 0.10506 1.17446 0.81425 0.75042 0.60203 0.91195 0.77732 0.87584 0.15004 0.05103 0.10265 1.17432 0.81409 0.74693 0.53162 0.85963 0.85264 0.92285 0.15660 0.16290 0.13603 1.17437 0.81418 0.75028 0.53080 0.86406 0.84629 0.90657 0.08670 0.19383 0.10660 1.17442 0.81412 0.75432 0.54310 0.87107 0.83738 0.89227 0.17047 0.18208 -0.00444 1.17423 0.81436 0.72743 0.67873 0.85977 0.93982 0.91781 0.11581 0.23743 0.19190 1.17423 0.81435 0.72678 0.68205 0.92535 0.89542 0.89622 0.21462 0.16723 0.16899 1.17436 0.81432 0.74988 0.68726 0.95721 0.97808 0.69588 0.16966 0.22578 0.07034 0.49903 0.16371 0.50475 0.19245 0.50821 0.25080 0.51652 0.26128 0.51579 0.26473 0.51417 0.26070 0.51237 0.24535 0.51543 0.26870 0.51462 0.24974 0.51593 0.25556 0.51589 0.25734 0.50747 0.24795 0.50820 0.26061 0.50676 0.28711 0.50855 0.24656 0.50908 0.26686 0.50677 0.28296 0.51295 0.24416 0.50864 0.24242 0.51393 0.28241 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 36 37 38 39 40 P O O O O N 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 H H H H 1.324854 -0.495583 -0.540931 -0.609091 -0.287280 0.002437 -0.537941 -0.558083 0.344030 0.215894 -0.343825 -0.126060 -0.220585 -0.209992 -0.357613 -0.273687 -0.234805 -0.657283 -0.665245 -0.522759 0.337260 0.302804 0.240988 0.222202 0.219482 0.225124 0.242279 0.215870 0.235639 0.228514 0.226770 0.244584 0.231186 0.206135 0.244896 0.224059 0.210268 0.242889 0.248935 0.203665 0.00000 1.03418482e+00 -1.81452038e+00 -4.32429717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6286 -4.6121 -1.0991 5.4211 -123.2341 -126.4085 -122.9316 8.6416 6.8469 4.5069 0.9572 -2.2171 1.2598 8.6416 6.8469 4.5069 13.7154 -33.7857 34.9960 24.7031 -63.5758 35.5247 36.3018 9.8843 29.6470 -4.9660 -4701.2766 -2125.0969 -1188.6303 -10.3791 -48.6553 -39.5500 -33.7363 -74.6852 0.8493 -1257.3512 -1005.6744 -556.0800 88.2247 -90.8634 6.2588 0 -1241.1007961 4.959E-9 1.419E-5 0.7116851,-1.6483317,0.9366466,6.4248507,5.0904906,3.350775 C01 [X(C14H20N1O4P1)] 1.0341848 -1.8145204 -0.4324297 @ 0.000050413 0.000015528 -0.000005008 -0.000032827 -0.000009867 0.000037038 -0.000022822 0.000031101 -0.000018363 -0.000004895 0.000016850 -0.000036840 0.000013986 0.000006053 -0.000017803 0.000017893 -0.000012915 -0.000006304 0.000009740 -0.000045928 0.000033710 0.000016981 0.000017160 -0.000012114 -0.000004835 0.000001729 0.000010226 -0.000018662 0.000002457 -0.000011960 0.000011008 -0.000019633 -0.000008722 -0.000020207 0.000027850 -0.000010722 -0.000018676 -0.000001837 -0.000042714 0.000007019 -0.000031639 0.000042506 0.000002486 -0.000005639 -0.000001846 -0.000007866 0.000000095 -0.000003757 0.000002253 0.000001625 0.000007970 -0.000000557 -0.000006009 0.000006768 -0.000000885 -0.000012046 -0.000002151 0.000007448 0.000010439 0.000007922 -0.000000461 0.000006815 -0.000002511 -0.000002116 -0.000000835 -0.000008626 -0.000000471 -0.000009776 -0.000008294 -0.000003152 -0.000004221 -0.000000598 0.000001597 0.000006092 0.000014428 0.000002566 0.000004337 0.000009583 0.000001633 -0.000007606 0.000001432 -0.000004437 0.000013091 -0.000005541 0.000003096 0.000002176 -0.000001511 0.000001617 -0.000011217 0.000003360 0.000000187 -0.000006530 0.000000744 0.000003028 0.000006862 -0.000000544 -0.000003720 0.000003647 0.000004520 -0.000005485 0.000004190 0.000001644 0.000001001 0.000000704 0.000009509 -0.000002249 -0.000005044 0.000015834 0.000001550 -0.000002922 0.000009383 0.000000914 0.000002031 -0.000003980 0.000000079 0.000007964 0.000000800 -0.000002173 0.000004868 -0.000007469 277.1278609999998 AuxInfo=1/0/N:18,19,20,13,14,16,17,11,15,8,12,9,7,10,6,4,5,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.1,16.1,20.4/rA:40P4OOO1ON1CCC3C3C3C2CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s9;s9;s6s7;s2;s3;s10;s11;s15s16;s13;s14;s5;s7;s8;s8;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000281228 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.1278609999998 0 1 AuxInfo=1/0/N:18,19,20,13,14,16,17,11,15,8,12,9,7,10,6,4,5,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.1,16.1,20.4/rA:40P4OOO1ON1CCC3C3C3C2CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s9;s9;s6s7;s2;s3;s10;s11;s15s16;s13;s14;s5;s7;s8;s8;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28421.inp" -scrdir="/scratch/" chk=000281228-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 000281228 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 31 16 16 16 16 14 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 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 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 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 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| 0.000722 0.000103 0.084138 0.027331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.523730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.6076117552 248 572 248 79 79 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 40 40 40 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 0 0 0 0 0 277.1278609999998 AuxInfo=1/0/N:18,19,20,13,14,16,17,11,15,8,12,9,7,10,6,4,5,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.1,16.1,20.4/rA:40P4OOO1ON1CCC3C3C3C2CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s9;s9;s6s7;s2;s3;s10;s11;s15s16;s13;s14;s5;s7;s8;s8;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734304 0.000000 1.743600 2.766578 0.000000 1.587784 2.733568 2.829267 0.000000 3.962671 5.466110 4.835347 3.090413 0.000000 3.835315 3.642593 4.962395 4.829868 5.819309 0.000000 1.935488 2.961028 2.759813 3.034445 3.934361 2.657700 0.000000 2.894731 4.252665 3.696111 3.303476 2.796556 3.540399 1.565435 0.000000 3.273565 4.930805 3.524983 3.413419 2.392699 4.975599 2.571306 1.520936 0.000000 3.778367 5.470976 4.154093 3.282187 1.397290 5.961051 3.644974 2.550950 1.426242 0.000000 3.936780 5.542023 3.547567 4.387035 3.684628 5.648915 3.185926 2.563643 1.413508 2.439358 0.000000 2.825610 3.067004 3.895543 3.896627 4.888330 1.193944 1.463953 2.509420 3.860222 4.881827 4.520681 0.000000 2.818282 1.495599 3.154991 4.116455 6.712648 3.806702 3.542009 5.055448 5.756646 6.530031 6.084345 3.429782 0.000000 2.787300 3.722526 1.494310 3.205618 5.201183 6.387037 4.123510 4.782156 4.235364 4.461442 4.167780 5.317389 4.198312 0.000000 4.707079 6.421304 4.665884 4.139508 2.480609 7.276625 4.813760 3.856655 2.469242 1.417492 2.819607 6.153492 7.426509 4.564781 0.000000 4.855443 6.501832 4.159634 5.083135 4.225220 7.026425 4.484308 3.866861 2.466440 2.831516 1.413085 5.876077 7.056018 4.309294 2.451980 0.000000 5.172968 6.880721 4.665242 4.962626 3.750461 7.731275 5.150203 4.363593 2.843672 2.447803 2.438950 6.567695 7.659142 4.489907 1.412177 1.413339 0.000000 4.073560 2.408070 4.568866 5.099262 7.851504 4.526947 4.881152 6.353420 7.155666 7.836125 7.578376 4.483286 1.525524 5.414122 8.760967 8.550064 9.084557 0.000000 4.064126 4.943067 2.414445 4.661088 6.245796 7.302280 4.999107 5.624507 4.891390 5.253941 4.366981 6.226280 5.068415 1.525631 5.096652 4.206011 4.584909 6.316620 0.000000 4.629111 5.993053 5.504791 3.334816 1.467611 6.897085 5.087815 4.166319 3.695937 2.456529 4.870684 6.008162 7.365704 5.543241 2.933385 5.141706 4.333223 8.366511 6.681993 0.000000 2.426751 3.379352 2.497647 3.741877 4.650842 3.195434 1.106705 2.209168 2.793113 4.051843 2.877248 2.104079 3.566924 3.919488 5.016224 4.132933 5.043939 5.025524 4.482569 5.831632 0.000000 3.090689 4.327381 4.271030 3.059603 2.266016 3.631963 2.189733 1.101020 2.154610 2.607528 3.455051 2.776696 5.356174 5.245756 4.022735 4.620974 4.837197 6.496603 6.284218 3.543931 3.107552 0.000000 3.855340 5.046534 4.533862 4.392992 3.564950 3.502307 2.159596 1.106794 2.173980 3.301221 2.866561 2.678174 5.660450 5.702122 4.532009 4.219330 4.891656 6.940993 6.386961 5.004715 2.546777 1.785883 0.000000 4.143813 5.555983 3.640832 4.933329 4.559115 5.294174 3.061704 2.766997 2.170384 3.434233 1.097817 4.237093 5.847856 4.499935 3.917395 2.173924 3.432242 7.357643 4.538744 5.824132 2.447648 3.821981 2.784131 0.000000 3.092070 2.137792 3.445781 4.544655 6.756656 3.042087 3.149840 4.707678 5.568363 6.530459 5.833707 2.779896 1.107557 4.725752 7.516431 6.933286 7.690062 2.182984 5.460762 7.599234 3.065059 5.112745 5.118504 5.434958 0.000000 3.026159 2.129642 2.730268 4.347095 6.972478 4.673953 3.910684 5.391642 5.831083 6.598394 5.944133 4.127727 1.105992 3.580963 7.316219 6.752514 7.382779 2.197921 4.235625 7.595467 3.685737 5.829459 6.034240 5.698531 1.804952 0.000000 2.939582 4.175674 2.124192 2.838395 4.428957 6.668132 4.255699 4.567077 3.806488 3.709251 3.900017 5.550633 4.941368 1.105460 3.663753 3.889732 3.755299 6.144775 2.193247 4.622384 4.232845 4.905107 5.552315 4.488352 5.441413 4.488359 0.000000 3.071013 3.535467 2.130036 3.371719 5.825038 6.689123 4.708737 5.518640 5.143207 5.281869 5.217790 5.721748 3.987947 1.106938 5.432188 5.401056 5.489396 4.962729 2.195181 5.989253 4.613236 5.852932 6.481819 5.527218 4.738620 3.337948 1.800169 0.000000 5.391792 7.047377 5.445349 4.544112 2.753373 8.090724 5.705064 4.733554 3.461850 2.185324 3.913929 6.997455 8.157311 5.147302 1.094335 3.441024 2.174802 9.413990 5.740520 2.655293 6.002374 4.706281 5.443111 5.011716 8.340369 8.057985 4.127660 5.892204 0.000000 5.618721 7.175302 4.662753 6.005587 5.319262 7.682735 5.203191 4.743195 3.455100 3.926335 2.180937 6.555790 7.550071 4.744935 3.445356 1.094963 2.182595 9.061883 4.280456 6.217033 4.654810 5.591044 4.971132 2.504634 7.387960 7.132053 4.483722 5.845057 4.346420 0.000000 6.100610 7.776889 5.444881 5.821355 4.644513 8.807676 6.205248 5.459281 3.939573 3.438078 3.435497 7.636901 8.530308 5.028329 2.171686 2.180576 1.095927 9.942360 4.917765 5.001831 6.046165 5.910314 5.971811 4.341379 8.617608 8.165500 4.268534 5.983567 2.495218 2.518391 0.000000 4.334416 2.653140 5.174172 5.234697 7.824456 4.077054 4.943551 6.332534 7.315323 7.976602 7.891446 4.272546 2.171894 6.122803 9.024126 8.965780 9.472417 1.102591 7.141603 8.347377 5.268687 6.336867 6.858007 7.684783 2.516148 3.107766 6.733115 5.729701 9.656504 9.556878 10.388985 0.000000 4.297766 2.647853 4.747034 5.071238 8.020066 5.401348 5.469038 6.865585 7.531244 8.045522 7.991434 5.252407 2.174732 5.310816 8.874307 8.847323 9.244386 1.103058 6.279643 8.351197 5.665709 6.933666 7.574869 7.891625 3.100003 2.544455 6.008686 4.658631 9.429009 9.383007 10.038199 1.790568 0.000000 4.949153 3.386780 5.194437 6.098991 8.797628 5.061037 5.572902 7.103985 7.902369 8.688183 8.184034 5.114379 2.167808 6.041894 9.583882 9.147100 9.791084 1.106006 6.738443 9.379342 5.546585 7.350989 7.596995 7.842916 2.533264 2.546568 6.881988 5.602387 10.289560 9.557064 10.630025 1.793453 1.794976 0.000000 4.276832 5.403924 2.661390 4.900674 5.954825 7.257982 4.820883 5.237682 4.343176 4.799241 3.572045 6.136707 5.556890 2.169660 4.559653 3.270536 3.824297 6.929037 1.102928 6.542800 4.202823 6.005687 5.888097 3.723752 5.758496 4.812870 2.522862 3.104713 5.309805 3.217180 4.158368 7.682181 7.026226 7.347899 0.000000 4.368561 4.928324 2.661488 5.235152 7.056766 7.267181 5.215241 6.076406 5.544074 6.095237 4.963415 6.281830 4.726247 2.179133 6.072587 4.961611 5.532334 5.906990 1.103584 7.577744 4.570003 6.797110 6.759100 4.906924 5.090598 3.759304 3.109623 2.546690 6.777078 4.924584 5.902616 6.820592 5.919517 6.163828 1.794117 0.000000 4.923758 5.769688 3.390403 5.273802 6.796314 8.337937 6.006047 6.530781 5.669310 5.816853 5.152880 7.255993 5.955697 2.166704 5.431207 4.744258 4.883665 7.094784 1.105886 7.040670 5.551968 7.121409 7.333970 5.441498 6.449856 5.090042 2.547053 2.539547 5.910594 4.756255 4.992749 7.951997 6.920179 7.518895 1.793207 1.792607 0.000000 4.942445 6.087515 6.084221 3.586365 2.048747 6.812454 5.383705 4.515041 4.385561 3.322385 5.679082 6.070279 7.522414 6.237943 3.995191 6.109691 5.391268 8.378281 7.490370 1.099662 6.265338 3.673068 5.303995 6.550777 7.757296 7.891020 5.395171 6.566524 3.736838 7.198261 6.092334 8.225453 8.354948 9.429739 7.424825 8.322950 7.889738 0.000000 4.201986 5.513118 4.945748 2.781985 2.118647 7.005478 5.057701 4.427230 3.875354 2.706790 4.926573 6.062849 6.887908 4.769514 2.982835 5.103689 4.270335 7.855969 5.962724 1.104626 5.733938 3.935725 5.401362 5.877627 7.261132 7.020368 3.814719 5.107004 2.692102 6.136455 4.871663 7.939773 7.728567 8.869355 5.963817 6.873013 6.233703 1.801378 0.000000 5.615738 7.047909 6.317121 4.364216 2.138182 7.869341 5.983262 4.919807 4.232598 2.853615 5.257969 6.962628 8.392265 6.228554 2.896994 5.293101 4.278966 9.433162 7.226290 1.107343 6.646006 4.375309 5.653776 6.281779 8.610065 8.561976 5.227206 6.734371 2.285532 6.325272 4.768157 9.441570 9.406401 10.433532 6.997920 8.192473 7.484721 1.802685 1.822144 0.000000 C14H20NO4P 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 0 0 0 0 0 277.1278609999998 AuxInfo=1/0/N:18,19,20,13,14,16,17,11,15,8,12,9,7,10,6,4,5,2,3,1/E:(1,2)(4,5)(18,19)/CRV:6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.1,16.1,20.4/rA:40P4OOO1ON1CCC3C3C3C2CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s9;s9;s6s7;s2;s3;s10;s11;s15s16;s13;s14;s5;s7;s8;s8;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4346408 0.2269177 0.1975634 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= 13530 NPrTT= 67640 LenC2= 12154 LenP2D= 37734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1240.53780644213 -1240.12576348916 0.412042952972 -1240.70506858149 -0.579305092329 -1241.00874422010 -0.303675638619 -1241.08006993426 -0.071325714159 -1241.09797253106 -0.017902596795 -1241.09956648618 -0.001593955125 -1241.10027881555 -0.000712329369 -1241.10039986430 -0.000121048754 -1241.10041858452 -0.000018720215 -1241.10073980181 -0.000321217294 -1241.10073049486 0.000009306950 -1241.10074253186 -0.000012036991 -1241.10074236213 0.000000169727 -1241.10074263716 -0.000000275029 -1241.10074266567 -0.000000028515 -1241.10074266855 -0.000000002882 -1241.10074266901 -0.000000000452 -1241.10074266898 0.000000000024 -1241.10074266899 -0.000000000011 -1241.10074267 20 1.235525936148e+03 -6.512615282683e+03 2.235380992111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.87D+02 7.10D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.17D+02 1.91D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.84D-01 5.84D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.55D-04 2.47D-03. 76 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.00D-08 5.30D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.82D-12 2.89D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.72D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.702 -28.054 188.138 -16.838 -8.754 168.465 348.074 -73.951 344.515 -58.351 -38.229 340.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5436.400S 2018-03-23T22:16:13.000+01:00 -76.49627 -18.79406 -18.78951 -18.78703 -18.74712 -14.02652 -9.97713 -9.96785 -9.96155 -9.96053 -9.96022 -9.94208 -9.92641 -9.92112 -9.91432 -9.91327 -9.91041 -9.90742 -9.89735 -9.89255 -6.46683 -4.68393 -4.68323 -4.68141 -0.96530 -0.96334 -0.92664 -0.88018 -0.84882 -0.78670 -0.75528 -0.70315 -0.69173 -0.68960 -0.68240 -0.63421 -0.61537 -0.58498 -0.56645 -0.54789 -0.53583 -0.52775 -0.48932 -0.47623 -0.46092 -0.45780 -0.43306 -0.43073 -0.42727 -0.42466 -0.40877 -0.40207 -0.39716 -0.38515 -0.37399 -0.37301 -0.36746 -0.35893 -0.35117 -0.34776 -0.34434 -0.33439 -0.33100 -0.32594 -0.32336 -0.31678 -0.31271 -0.30810 -0.30667 -0.29777 -0.28851 -0.28464 -0.26426 -0.25442 -0.25063 -0.24403 -0.23758 -0.22747 -0.19558 -0.06085 -0.05074 -0.03343 -0.02436 -0.02053 0.00320 0.02930 0.04735 0.04977 0.07242 0.07749 0.08297 0.08832 0.09268 0.09971 0.10192 0.10381 0.11259 0.12495 0.12601 0.13429 0.13716 0.14329 0.15677 0.16215 0.16237 0.16571 0.16960 0.17276 0.17504 0.17690 0.17971 0.18484 0.18607 0.18923 0.19137 0.19988 0.20738 0.22938 0.23272 0.24114 0.24672 0.24854 0.25570 0.26112 0.26708 0.26902 0.27363 0.28288 0.28565 0.29069 0.29591 0.30874 0.30931 0.31600 0.32255 0.32739 0.33606 0.35494 0.35789 0.36171 0.36705 0.37189 0.37535 0.39105 0.39704 0.40597 0.41223 0.41676 0.42486 0.43697 0.44413 0.45309 0.45523 0.46527 0.46809 0.48722 0.49825 0.50330 0.52259 0.52886 0.53612 0.55645 0.58603 0.58980 0.60938 0.61905 0.61977 0.64358 0.64694 0.67370 0.70776 0.72747 0.73496 0.75352 0.75833 0.77575 0.78383 0.80104 0.81828 0.83029 0.84207 0.85340 0.86788 0.87494 0.89216 0.90931 0.92474 0.93687 0.94395 0.95898 0.96281 0.97732 0.98600 0.99053 1.01965 1.02951 1.03803 1.04593 1.05586 1.07038 1.07437 1.08224 1.09206 1.10684 1.11312 1.11614 1.12985 1.14115 1.15886 1.18631 1.19812 1.22623 1.24901 1.26272 1.27209 1.29516 1.31910 1.32969 1.42129 1.47427 1.52347 1.59143 1.75271 1.80041 4.68880 4.72925 4.80118 6.29469 22.30698 22.46806 22.47932 22.49898 22.51910 22.54532 22.57972 22.61444 22.61916 22.62477 22.65842 22.66297 22.69562 22.77792 31.48204 41.44362 41.49775 41.53861 41.57608 166.66535 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 36 37 38 39 40 P O O O O N 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 H H H H 1.325293 -0.495546 -0.541049 -0.609173 -0.287304 0.002394 -0.537989 -0.558219 0.344037 0.216001 -0.344010 -0.126052 -0.220496 -0.210289 -0.357848 -0.273637 -0.234912 -0.657300 -0.665149 -0.522680 0.337198 0.302863 0.241015 0.222370 0.219409 0.225161 0.242325 0.215990 0.235677 0.228521 0.226843 0.244589 0.231181 0.206137 0.244883 0.224033 0.210273 0.242889 0.248914 0.203659 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 20 P O O O O N C C C C C C C C C C C C C C 1.325293 -0.495546 -0.541049 -0.609173 -0.287304 0.002394 -0.200791 -0.014341 0.344037 0.216001 -0.121641 -0.126052 0.224074 0.248027 -0.122170 -0.045117 -0.008069 0.024607 0.014040 0.172781 0.00000 -8.10117089e-01 1.96242389e+00 -2.08304559e-01 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