Gaussian 09 GINC-KIMIK2069 CBGUSER 000207862 EM64L-G09RevD.01 13-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 333.23586099999983 0 1 AuxInfo=1/0/N:20,21,14,15,18,19,17,16,13,12,11,10,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,19.4,20.1/rA:41SS1P4OOOO1O1NC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1;s1;s1;s1;s4s10;s10;s11;s9;s9;s12;s13s16;s5;s6;s18;s19;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31637.inp" -scrdir="/scratch/" chk=000207862.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 000207862 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 32 32 31 16 16 16 16 16 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 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 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 0 0 1 0 0 0 0 0 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 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 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 R41 1 1 1 1 2 3 3 3 4 5 6 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 10 3 4 5 6 11 18 19 14 15 11 12 13 16 22 17 23 24 25 26 27 28 29 17 30 31 20 32 33 21 34 35 36 37 38 39 40 41 1.4537 1.4523 1.7207 1.7369 1.8911 1.677 1.638 1.6238 1.3814 1.4679 1.4721 1.481 1.4814 1.3975 1.4013 1.4029 1.395 1.0987 1.395 1.0899 1.1032 1.1078 1.1044 1.1047 1.1015 1.1077 1.4032 1.0886 1.0922 1.516 1.1072 1.1076 1.5127 1.1093 1.1139 1.0959 1.0996 1.0991 1.0983 1.0973 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 7 7 7 8 8 9 2 2 2 4 4 5 3 3 3 1 1 14 1 1 11 4 4 10 10 10 16 11 11 17 9 9 9 24 24 25 9 9 9 27 27 28 12 12 17 13 13 16 5 5 5 20 20 32 6 6 6 21 21 34 18 18 18 36 36 37 19 19 19 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 21 21 21 21 21 21 8 9 10 9 10 10 4 5 6 5 6 6 11 18 19 14 15 15 11 12 12 10 13 13 16 22 22 17 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 16 31 31 20 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.3531 107.1949 109.9178 106.3437 106.3718 107.0315 116.5443 117.4029 121.8424 96.7587 99.2817 100.6078 119.9864 115.8925 118.2617 116.3459 114.9799 113.9935 122.1765 119.6997 118.0971 114.2108 122.7791 122.7389 120.4635 119.3845 120.1505 117.789 121.6909 120.5201 109.5079 109.6485 114.1908 107.0606 108.2665 107.914 109.4782 114.2631 109.308 107.8491 106.4451 109.2012 120.1312 120.0251 119.8415 120.7591 119.5047 119.7362 102.8211 109.1057 109.1101 112.133 112.1109 111.1729 109.6807 99.8448 111.3604 112.5727 113.6829 108.8769 111.5252 111.0824 111.2209 108.187 108.1785 106.4438 110.6549 111.7522 112.7175 107.4739 106.6072 107.3441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 10 10 7 7 8 8 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 1 1 1 15 15 15 1 1 1 14 14 14 1 1 12 12 1 1 11 11 4 4 10 10 10 10 22 22 11 11 23 23 12 12 30 30 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 5 5 5 6 6 6 11 11 18 18 18 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 15 14 15 14 15 11 12 11 12 11 12 11 11 11 18 18 18 19 19 19 10 13 20 32 33 21 34 35 24 25 26 24 25 26 27 28 29 27 28 29 4 13 4 13 16 22 16 22 17 23 17 23 17 30 17 30 16 31 16 31 13 31 13 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -43.4925 179.5112 -172.2099 50.7938 74.3967 -62.5996 42.8529 -135.2335 173.3841 -4.7023 -73.2415 108.6721 24.0034 -101.256 156.7857 67.8753 -167.4907 -66.6874 41.2135 -88.1721 173.089 -131.0064 54.8303 178.0275 58.8348 -62.8031 -88.3541 153.2325 38.3687 161.395 44.2024 -77.0252 -61.1926 -178.3853 60.3871 -165.6656 73.2673 -49.4281 56.325 -64.7421 172.5626 6.0202 -179.8139 -175.8641 -1.6982 179.0313 -0.5165 0.8674 -178.6804 175.3539 -4.7078 1.6846 -178.3772 -0.0954 -179.5656 179.4489 -0.0213 -0.8443 179.2303 179.2168 -0.7087 0.0866 -179.9881 179.5578 -0.517 -179.0512 -58.2778 60.0908 -61.9895 58.7839 177.1525 63.8922 -175.3344 -56.9658 -159.803 -40.0731 80.925 -49.6006 70.1293 -168.8727 74.7969 -165.4733 -44.4752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 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 41 41 41 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= 15931 NPrTT= 77526 LenC2= 13944 LenP2D= 41554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00050121 0.00000015 0.00000003 0.00000000 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 R41 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 A72 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 3.06740 3.07254 3.57160 3.62770 3.88922 3.34591 3.25566 3.23485 2.65453 2.83158 2.85654 2.80022 2.79939 2.66456 2.65514 2.67248 2.67070 2.06996 2.66719 2.06933 2.08970 2.08009 2.09787 2.08836 2.10335 2.08283 2.67429 2.06811 2.06941 2.88146 2.08926 2.09289 2.88571 2.08358 2.08574 2.08942 2.08416 2.08455 2.09097 2.08646 2.08484 2.11648 1.85253 1.91468 1.82390 1.82028 1.93226 2.05340 2.06330 2.09759 1.67499 1.75206 1.74687 2.13046 2.05185 2.09693 1.96537 1.92722 2.01693 2.11982 2.03101 2.13182 2.08270 2.12236 2.07594 2.07071 2.07931 2.13279 2.08688 2.07431 2.12197 1.86280 1.91025 1.99060 1.89217 1.90679 1.89891 1.86586 1.98896 1.90353 1.89409 1.88567 1.92235 2.09335 2.08962 2.10018 2.10764 2.08333 2.09222 1.85080 1.88982 1.90016 1.95437 1.95532 1.91075 1.92885 1.78713 1.90711 1.95652 1.97802 1.89622 1.91413 1.93157 1.93438 1.89352 1.89365 1.89567 1.90402 1.93758 1.94102 1.88787 1.88636 1.90551 -0.86224 3.13758 -3.11839 0.88143 1.21452 -1.06884 0.70266 -2.40453 2.99445 -0.11275 -1.33614 1.83985 0.39828 -1.80543 2.70742 1.02563 -3.06106 -1.28614 0.60541 -1.67615 2.89578 -2.11267 1.10070 -3.03302 1.14990 -0.92613 -1.62594 2.57031 0.56210 2.77076 0.72654 -1.40506 -1.27525 2.96372 0.83211 -2.83554 1.35509 -0.80078 1.19171 -0.90085 -3.05671 0.11361 -3.09784 -3.06438 0.00735 3.10209 -0.01078 -0.00485 -3.11772 3.06643 -0.06835 -0.00365 -3.13844 -0.00131 -3.13347 3.11064 -0.02152 -0.00233 3.13894 3.13226 -0.00966 0.00486 -3.13640 3.13696 -0.00430 -3.12737 -1.03889 1.06543 -1.06958 1.01889 3.12321 1.08502 -3.10969 -1.00537 -3.03479 -0.95600 1.16937 -1.05323 1.02555 -3.13226 1.10106 -3.10335 -0.97797 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00006 -0.00001 -0.00007 0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00008 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00002 -0.00008 -0.00008 -0.00005 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00006 -0.00010 -0.00007 -0.00002 -0.00007 -0.00004 0.00000 3.06741 3.07253 3.57156 3.62754 3.88909 3.34575 3.25565 3.23483 2.65453 2.83157 2.85660 2.80014 2.79933 2.66452 2.65513 2.67242 2.67069 2.06997 2.66719 2.06934 2.08971 2.08007 2.09789 2.08837 2.10336 2.08282 2.67430 2.06811 2.06940 2.88146 2.08925 2.09288 2.88571 2.08360 2.08575 2.08941 2.08416 2.08455 2.09098 2.08645 2.08484 2.11648 1.85257 1.91479 1.82393 1.82026 1.93207 2.05342 2.06333 2.09760 1.67512 1.75176 1.74699 2.13039 2.05183 2.09673 1.96542 1.92724 2.01696 2.11979 2.03109 2.13178 2.08257 2.12241 2.07602 2.07071 2.07932 2.13278 2.08684 2.07429 2.12204 1.86282 1.91021 1.99063 1.89219 1.90676 1.89891 1.86588 1.98897 1.90349 1.89409 1.88570 1.92233 2.09336 2.08960 2.10018 2.10763 2.08333 2.09223 1.85077 1.88979 1.90012 1.95443 1.95535 1.91076 1.92888 1.78706 1.90712 1.95649 1.97805 1.89624 1.91409 1.93161 1.93440 1.89353 1.89364 1.89567 1.90401 1.93760 1.94100 1.88789 1.88632 1.90555 -0.86237 3.13734 -3.11855 0.88116 1.21445 -1.06902 0.70254 -2.40479 2.99439 -0.11294 -1.33626 1.83959 0.39921 -1.80464 2.70811 1.02566 -3.06090 -1.28625 0.60523 -1.67608 2.89575 -2.11295 1.10039 -3.03331 1.14958 -0.92642 -1.62607 2.57023 0.56204 2.77083 0.72659 -1.40500 -1.27507 2.96388 0.83228 -2.83549 1.35512 -0.80069 1.19165 -0.90093 -3.05675 0.11343 -3.09800 -3.06441 0.00735 3.10223 -0.01062 -0.00485 -3.11770 3.06645 -0.06833 -0.00364 -3.13843 -0.00130 -3.13344 3.11063 -0.02151 -0.00234 3.13895 3.13226 -0.00964 0.00486 -3.13642 3.13694 -0.00434 -3.12742 -1.03894 1.06541 -1.06966 1.01882 3.12316 1.08503 -3.10968 -1.00533 -3.03480 -0.95598 1.16944 -1.05333 1.02548 -3.13228 1.10099 -3.10339 -0.97797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.002214 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.899455e-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 R41 1 1 1 1 2 3 3 3 4 5 6 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 10 3 4 5 6 11 18 19 14 15 11 12 13 16 22 17 23 24 25 26 27 28 29 17 30 31 20 32 33 21 34 35 36 37 38 39 40 41 1.6232 1.6259 1.89 1.9197 2.0581 1.7706 1.7228 1.7118 1.4047 1.4984 1.5116 1.4818 1.4814 1.41 1.405 1.4142 1.4133 1.0954 1.4114 1.095 1.1058 1.1007 1.1101 1.1051 1.113 1.1022 1.4152 1.0944 1.0951 1.5248 1.1056 1.1075 1.5271 1.1026 1.1037 1.1057 1.1029 1.1031 1.1065 1.1041 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 7 7 7 8 8 9 2 2 2 4 4 5 3 3 3 1 1 14 1 1 11 4 4 10 10 10 16 11 11 17 9 9 9 24 24 25 9 9 9 27 27 28 12 12 17 13 13 16 5 5 5 20 20 32 6 6 6 21 21 34 18 18 18 36 36 37 19 19 19 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 21 21 21 21 21 21 8 9 10 9 10 10 4 5 6 5 6 6 11 18 19 14 15 15 11 12 12 10 13 13 16 22 22 17 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 16 31 31 20 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.2652 106.1424 109.7028 104.502 104.2941 110.7101 117.651 118.2184 120.1828 95.9699 100.3859 100.0883 122.0665 117.5624 120.1454 112.6073 110.4216 115.5617 121.4565 116.3685 122.1444 119.3298 121.6022 118.9427 118.6431 119.1357 122.1998 119.5697 118.8493 121.5798 106.7303 109.4491 114.0533 108.4132 109.2511 108.7996 106.9057 113.9592 109.0641 108.5233 108.0408 110.1423 119.9401 119.7265 120.3312 120.7586 119.3658 119.8756 106.043 108.2785 108.8713 111.9773 112.0314 109.4779 110.515 102.395 109.2692 112.1003 113.3322 108.6454 109.6716 110.671 110.8316 108.491 108.4981 108.6138 109.0924 111.0154 111.2125 108.1669 108.0806 109.1775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 10 10 7 7 8 8 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 1 1 1 15 15 15 1 1 1 14 14 14 1 1 12 12 1 1 11 11 4 4 10 10 10 10 22 22 11 11 23 23 12 12 30 30 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 5 5 5 6 6 6 11 11 18 18 18 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 14 15 14 15 14 15 11 12 11 12 11 12 11 11 11 18 18 18 19 19 19 10 13 20 32 33 21 34 35 24 25 26 24 25 26 27 28 29 27 28 29 4 13 4 13 16 22 16 22 17 23 17 23 17 30 17 30 16 31 16 31 13 31 13 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -49.4028 179.7699 -178.6707 50.502 69.587 -61.2403 40.2596 -137.7696 171.5693 -6.4599 -76.5551 105.4157 22.8196 -103.4437 155.1235 58.7643 -175.3857 -73.6901 34.6875 -96.0361 165.9157 -121.0471 63.0655 -173.7791 65.8845 -53.0633 -93.1593 147.268 32.2061 158.7529 41.6279 -80.5041 -73.0664 169.8086 47.6766 -162.4646 77.6407 -45.8812 68.2799 -51.6149 -175.1368 6.5094 -177.4931 -175.5761 0.4214 177.7368 -0.6178 -0.2777 -178.6322 175.6934 -3.9164 -0.2094 -179.8193 -0.075 -179.5344 178.2266 -1.2329 -0.1334 179.8478 179.4655 -0.5533 0.2786 -179.7025 179.7347 -0.2463 -179.1849 -59.524 61.0445 -61.2825 58.3783 178.9468 62.1672 -178.1719 -57.6034 -173.8804 -54.775 67.0001 -60.3459 58.7596 -179.4653 63.0859 -177.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.23586099999983 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4.211186 5.938671 6.624613 6.486587 5.148468 1.103723 6.568548 2.210241 6.151255 5.661667 4.937880 3.201059 4.671616 6.584189 6.281405 6.321009 7.627255 7.418237 4.878161 5.242533 1.792217 0.000000 9.061132 5.720061 4.894142 5.975409 3.390752 5.309452 8.466948 10.597029 9.327237 8.187588 6.805682 9.190870 6.540594 8.227178 10.145698 8.989422 7.745576 2.163932 6.616557 1.105673 6.628791 10.227479 5.560873 8.811533 7.693361 7.586495 10.703485 9.663968 10.938836 9.919710 7.840007 2.539473 2.547012 7.141832 7.268895 0.000000 8.037593 5.712702 4.332438 4.966759 2.655531 4.660350 7.638145 9.600529 8.030183 7.212935 5.864425 8.256329 5.721038 6.848225 8.741296 8.147583 6.977742 2.174549 6.120893 1.102890 6.523096 9.271034 4.822910 7.354714 6.461820 6.114336 9.211973 8.216638 9.610959 9.112033 7.185257 2.534869 3.108591 6.469825 6.742487 1.792311 0.000000 8.122107 5.108480 4.276154 5.002464 2.670870 5.175784 7.798166 9.576547 8.467105 6.969290 5.559483 7.819956 5.049407 7.511062 9.110180 7.458938 6.151806 2.176730 6.592126 1.103094 6.911344 8.893055 4.002001 8.212699 7.139225 6.737202 9.750138 8.503519 9.845589 8.334321 6.154721 3.108142 2.534449 7.185427 7.014992 1.792557 1.791598 0.000000 6.212344 4.654616 4.559835 5.650892 5.773776 3.448442 4.606813 7.336499 6.873612 6.984605 6.643985 8.214668 7.650389 6.400901 8.338098 9.043760 8.786843 5.872908 2.159069 7.339165 1.106496 8.632732 7.691736 6.885818 5.310167 6.902518 8.851332 8.746949 8.736808 10.030087 9.621147 5.244772 5.814211 2.527342 2.563577 7.709816 7.612809 8.015292 0.000000 6.718015 4.519805 3.993338 5.324623 4.731025 2.720175 5.255669 8.086567 7.154929 7.179051 6.517293 8.496176 7.370248 6.348681 8.570571 9.161479 8.655703 4.536605 2.181793 5.903190 1.104109 9.094801 7.177503 6.800456 5.267985 6.621386 9.046747 8.803652 9.152184 10.208780 9.397135 3.724439 4.618893 2.545427 3.122058 6.167239 6.134228 6.711598 1.790308 0.000000 6.094162 3.134939 3.393761 4.847465 4.529880 2.820664 4.616048 7.328716 6.990180 6.364529 5.765787 7.548077 6.526141 6.470444 8.364922 8.139155 7.679710 4.495961 2.183621 6.006072 1.103250 8.137395 6.418397 7.157111 5.424661 6.711245 9.027141 8.563740 8.783502 9.124370 8.392385 4.058770 4.226889 3.111798 2.550638 6.361384 6.470321 6.578609 1.788636 1.799029 0.000000 0.3236191 0.1785609 0.1492224 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 77526 LenC2= 13663 LenP2D= 40208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2035.08667466692 -2035.03938595230 0.047288714620 -2035.63092985496 -0.591543902660 -2035.70864792291 -0.077718067950 -2035.85789136951 -0.149243446599 -2035.86742947266 -0.009538103144 -2035.86978072657 -0.002351253910 -2035.87024110023 -0.000460373665 -2035.87026847162 -0.000027371390 -2035.87027081358 -0.000002341958 -2035.87055322034 -0.000282406761 -2035.87055555350 -0.000002333156 -2035.87055492875 0.000000624753 -2035.87055597047 -0.000001041730 -2035.87055603396 -0.000000063487 -2035.87055603738 -0.000000003414 -2035.87055603783 -0.000000000449 -2035.87055603788 -0.000000000051 -2035.87055603788 -0.000000000006 -2035.87055604 19 2.031045423529e+03 -9.772766424147e+03 3.220904595267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. -8.15925535e-01 1.53170118e+00 1.32684964e+00 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 16 16 15 8 8 8 8 8 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 1 1 1 -0.006859844 0.063693479 0.083378507 -0.017400497 0.020077877 -0.085739142 0.012317302 -0.002256079 0.028719397 0.013066797 0.003710151 0.009899671 -0.009345644 0.018966025 0.024480853 -0.009703004 -0.025300925 0.017519087 -0.136326136 -0.092014293 -0.049413369 0.156166197 -0.031804088 -0.072348878 0.002901613 -0.000449106 0.052695749 -0.003547299 0.064277886 -0.013734629 0.005414543 0.000445740 0.007812313 0.017041029 -0.008657491 -0.003953200 -0.002784945 -0.000818029 0.000165178 -0.007344909 -0.009713255 0.002076290 0.010958114 -0.008706236 -0.004258090 0.002999453 0.007058356 -0.003321318 0.001205172 0.011782258 -0.003252494 -0.007854434 0.007622108 0.009734477 0.004974408 -0.021002239 0.003470444 -0.004554348 0.004193056 0.005991959 -0.006014984 -0.003999101 -0.010544901 -0.002497846 -0.000559346 0.000843772 -0.003097910 -0.002223394 0.001951779 0.004730733 -0.001920793 -0.000468276 0.003728877 0.003674560 0.001611350 0.001560633 0.001259842 0.000603161 -0.003462521 -0.001812703 -0.001283655 -0.002886451 0.006681493 0.000130341 -0.002941470 0.001343844 0.000388832 0.003107768 0.001703637 -0.001436391 -0.000283580 0.002127671 -0.000134171 -0.000999816 0.001456741 -0.001771809 -0.001350318 -0.002216369 0.000053097 0.000456731 -0.002565475 -0.007608505 -0.005922560 0.000315143 0.005097971 -0.006316295 0.000074664 0.000682268 0.000682808 -0.003639358 0.001209552 0.000387651 0.002584664 -0.003262227 0.001403263 -0.005416230 -0.000524698 -0.003064876 -0.000585836 0.004801549 0.001456592 0.002611150 -0.000261842 0.156166197 0.027375513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2035.97040038295 -2035.97038000621 0.000020376736 -2035.97062229179 -0.000242285579 -2035.97062289427 -0.000000602479 -2035.97061973855 0.000003155727 -2035.97062454703 -0.000004808488 -2035.97062503712 -0.000000490083 -2035.97062504054 -0.000000003425 -2035.97062504133 -0.000000000789 -2035.97062504156 -0.000000000229 -2035.97062504152 0.000000000039 -2035.97062504147 0.000000000046 -2035.97062504 12 2.028449196844e+03 -9.527429957627e+03 3.100455108760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -88.297285 -88.071794 -76.521534 -18.818654 -18.805171 -18.804803 -18.764280 -18.762105 -14.041595 -10.002538 -9.966711 -9.963184 -9.954376 -9.938676 -9.936651 -9.934912 -9.933335 -9.931666 -9.925213 -9.901847 -9.890442 -7.887920 -7.672392 -6.490040 -5.907901 -5.905646 -5.905523 -5.698943 -5.685101 -5.684606 -4.706611 -4.706106 -4.705841 -0.996319 -0.973469 -0.957943 -0.936866 -0.880047 -0.844638 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74106 1.22734 0.97826 1.00497 1.14083 0.59545 1.79630 1.79655 1.79718 0.20793 0.20951 0.20996 0.70402 0.69168 0.69186 0.25502 0.46549 0.48211 0.74115 1.22720 0.97912 1.00863 1.08730 0.91394 1.80364 1.80445 1.78470 0.21107 0.21074 0.21382 0.75081 0.76370 0.51442 0.88562 0.89873 0.40685 0.74235 1.22715 0.95616 1.02464 1.03888 0.45178 1.82689 1.82792 1.83093 0.16678 0.16615 0.16288 0.50867 0.52700 0.60107 0.41842 0.34407 0.30451 1.13239 0.85932 0.93813 0.95471 1.01502 1.22775 1.17328 0.32672 0.43319 0.44310 1.13250 0.85928 0.94549 0.96020 1.00576 1.20871 1.16789 0.27207 0.47949 0.44336 1.13248 0.85932 0.94448 0.95143 1.27461 0.95409 1.15596 0.51488 0.25775 0.43217 1.13283 0.85895 0.97326 1.02890 0.94379 1.13969 1.18841 0.36130 0.44912 0.48236 1.13285 0.85890 0.97893 1.01549 0.90515 1.24288 1.11904 0.33720 0.50281 0.44645 1.15980 0.83046 0.85934 0.83077 0.92297 1.13583 0.82845 0.08726 0.41926 0.16765 1.17444 0.81382 0.74152 0.64411 0.91854 0.79161 0.85691 0.08408 0.01311 0.21642 1.17443 0.81391 0.77155 0.31570 0.83180 0.88839 0.81258 -0.04426 -0.11138 0.12583 1.17440 0.81404 0.75785 0.54547 0.92294 0.91368 0.77276 0.17369 -0.04966 0.19947 1.17438 0.81405 0.75643 0.53285 0.92622 0.89159 0.80036 0.16294 0.01051 0.21701 1.17427 0.81436 0.73551 0.70245 0.85204 0.95601 0.87692 0.12111 0.21060 0.15719 1.17426 0.81439 0.73452 0.69712 0.83316 0.91281 0.94012 0.11080 0.18014 0.21346 1.17441 0.81415 0.75552 0.53767 0.90525 0.91014 0.79014 0.08471 0.04296 0.22153 1.17444 0.81413 0.75995 0.52615 0.88589 0.94376 0.76772 -0.00873 0.13353 0.18981 1.17447 0.81425 0.75071 0.60653 0.64920 0.95678 0.95909 0.02729 0.13822 0.13737 1.17448 0.81418 0.75356 0.62192 0.94975 0.71656 0.89423 0.10412 0.07166 0.16226 1.17422 0.81437 0.72765 0.67567 0.92028 0.89550 0.90258 0.19963 0.16692 0.17662 1.17423 0.81439 0.72729 0.67523 0.87782 0.92460 0.91755 0.13508 0.21513 0.18825 0.50410 0.19527 0.50843 0.21883 0.50684 0.25329 0.50684 0.21055 0.50864 0.26698 0.50650 0.24619 0.50841 0.27853 0.50576 0.21617 0.51361 0.24233 0.51391 0.24798 0.51366 0.25405 0.51201 0.26249 0.51446 0.25801 0.50663 0.20185 0.50629 0.28113 0.50802 0.25486 0.50851 0.26164 0.50568 0.27334 0.50874 0.27116 0.50686 0.25008 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 41 S S P O O O O O 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 H H H 1.004476 -0.205888 0.873772 -0.503612 -0.474752 -0.477164 -0.558598 -0.539697 -0.241788 -0.254561 0.421434 -0.224643 -0.286336 -0.600456 -0.610775 -0.236482 -0.186657 -0.213909 -0.262721 -0.653430 -0.649572 0.300628 0.272736 0.239870 0.282612 0.224376 0.247312 0.213063 0.278065 0.244059 0.238106 0.232296 0.225495 0.227528 0.291515 0.212580 0.237117 0.229853 0.220974 0.220107 0.243064 0.00000 -8.35482611e-01 1.46694292e+00 1.62560657e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1236 3.7286 4.1319 5.9569 -133.0673 -138.7660 -151.2802 12.6242 4.2183 -6.9276 7.9706 2.2718 -10.2424 12.6242 4.2183 -6.9276 -25.7428 69.7456 11.1742 -13.2732 58.5041 47.0900 32.1009 1.2513 -6.2916 -42.5452 -5745.8679 -2754.5402 -1475.5165 165.9926 63.1548 293.8874 13.5203 124.3288 30.9341 -1479.9316 -1235.1805 -739.2941 -32.1356 15.7588 29.4145 0 -2035.970625 4.285E-9 1.258E-5 5.9259188,1.6890253,-7.6149442,9.3858031,3.1361662,-5.1504668 C01 [X(C12H20N1O5P1S2)] -0.8354826 1.4669429 1.6256066 @ -0.000007108 -0.000018621 -0.000066118 -0.000021081 -0.000010761 0.000018263 0.000019581 0.000010978 -0.000004138 -0.000015471 0.000002962 0.000006664 -0.000009790 0.000002848 0.000000616 0.000004532 -0.000032382 -0.000000849 0.000015689 0.000022480 0.000012337 -0.000041879 -0.000001684 0.000011025 0.000007370 -0.000022612 0.000007928 -0.000006380 -0.000004996 -0.000005010 0.000011834 0.000011674 -0.000024509 -0.000015879 0.000006651 -0.000005881 -0.000002655 -0.000016203 0.000001987 0.000008984 0.000006818 0.000002031 -0.000000352 0.000018238 -0.000001026 0.000000800 -0.000007669 -0.000012933 -0.000005195 0.000000590 -0.000010262 0.000000042 -0.000004484 0.000010521 0.000011184 0.000004130 0.000020906 0.000002438 0.000002674 0.000007766 0.000007745 -0.000011344 0.000027144 -0.000002210 -0.000002684 -0.000016135 -0.000001827 0.000000425 -0.000003606 0.000008411 0.000000040 -0.000004016 0.000009650 0.000003337 0.000004548 0.000006358 0.000003658 -0.000001268 0.000009261 0.000002721 -0.000011084 0.000005357 0.000003302 -0.000012373 0.000000359 -0.000001393 -0.000012385 -0.000006653 -0.000002275 -0.000015178 -0.000004617 -0.000001716 -0.000009693 0.000010981 -0.000001050 0.000010387 0.000004519 -0.000001421 0.000011245 0.000006918 0.000003215 0.000013216 -0.000015388 0.000021541 -0.000013471 0.000008377 -0.000000891 0.000012217 0.000009596 0.000005427 0.000011417 0.000005084 0.000004606 0.000010734 -0.000006741 -0.000003121 0.000014788 0.000000118 0.000009470 0.000011481 -0.000011966 -0.000002482 0.000002715 333.23586099999983 AuxInfo=1/0/N:20,21,14,15,18,19,17,16,13,12,11,10,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,19.4,20.1/rA:41SS1P4OOOO1O1NC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1;s1;s1;s1;s4s10;s10;s11;s9;s9;s12;s13s16;s5;s6;s18;s19;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000207862 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H20NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.23586099999983 0 1 AuxInfo=1/0/N:20,21,14,15,18,19,17,16,13,12,11,10,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,19.4,20.1/rA:41SS1P4OOOO1O1NC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1;s1;s1;s1;s4s10;s10;s11;s9;s9;s12;s13s16;s5;s6;s18;s19;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1044.inp" -scrdir="/scratch/" chk=000207862-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 000207862 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 32 32 31 16 16 16 16 16 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 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 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 0 0 1 0 0 0 0 0 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 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 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| 0.000536 0.000088 0.098080 0.027025 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.287390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2362.5550171716 274 620 274 93 93 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 41 41 41 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 0 333.23586099999983 AuxInfo=1/0/N:20,21,14,15,18,19,17,16,13,12,11,10,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,19.4,20.1/rA:41SS1P4OOOO1O1NC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1;s1;s1;s1;s4s10;s10;s11;s9;s9;s12;s13s16;s5;s6;s18;s19;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051992 0.000000 4.375651 2.058085 0.000000 3.131412 3.279163 1.770578 0.000000 5.674439 3.249135 1.722819 2.595682 0.000000 4.631592 3.272385 1.711810 2.675450 2.632788 0.000000 1.623197 4.208933 3.643440 3.036912 5.186117 3.554414 0.000000 1.625916 6.215730 5.871576 4.653883 7.207422 6.189901 2.831580 0.000000 1.890009 6.347258 5.117690 3.680950 6.073521 4.982660 2.812967 2.784740 0.000000 1.919697 4.395717 3.857288 2.429365 4.871280 4.777515 2.901914 2.805374 3.134254 0.000000 2.915222 3.576458 2.783713 1.404717 3.545048 3.983617 3.351772 4.125947 3.825130 1.410024 0.000000 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3.687444 5.529238 3.233876 3.751134 2.572254 1.800469 0.000000 2.812062 7.691386 6.743502 5.136365 7.657587 6.926232 4.286696 2.506218 2.115627 3.611675 4.720805 3.746022 5.722985 3.435319 1.102185 4.947148 5.810023 9.115393 6.996246 9.872165 8.460820 3.327049 6.644519 3.807905 4.220716 3.761987 1.786207 1.816196 0.000000 5.011700 6.418826 6.509853 5.329603 7.106598 7.851187 6.139155 4.915356 6.082390 3.417820 3.927479 2.174609 3.448041 6.760510 5.729593 1.094398 2.182811 8.400608 8.375064 8.915357 9.449863 2.539827 4.364152 7.721499 7.092500 6.339352 6.749527 5.143290 5.446502 0.000000 5.805884 5.428561 5.447272 4.624677 5.531729 7.026770 6.540148 6.359853 6.758030 3.888173 3.431411 3.440181 2.169608 6.909340 6.682540 2.178491 1.095084 6.639299 7.906842 6.896987 8.827855 4.365450 2.521995 7.911491 7.075249 6.216313 7.664757 5.911165 6.794010 2.513332 0.000000 7.191768 4.139872 3.017686 4.383821 2.122897 2.918537 6.328160 8.764721 7.490615 6.741698 5.516523 7.953925 5.761000 6.406587 8.550516 8.118567 7.131579 1.105587 4.124697 2.192972 4.158046 8.875966 5.075310 6.996008 5.660543 6.031527 9.100667 8.305341 9.314312 9.159179 7.563800 0.000000 7.274678 3.237688 2.924013 4.412304 2.131973 3.683705 6.510791 8.725887 7.949323 6.465376 5.175666 7.483354 5.076554 7.105485 8.918339 7.408907 6.306818 1.107511 4.794196 2.195116 4.744485 8.464278 4.284407 7.890076 6.418668 6.656247 9.637871 8.579509 9.545863 8.367050 6.573180 1.807062 0.000000 4.679435 4.705046 3.582500 4.061135 4.668685 2.053335 3.321607 6.047712 4.794715 5.578661 5.249954 6.942206 6.436360 4.052023 6.246351 7.872375 7.648576 5.225145 1.102585 6.519933 2.194195 7.386515 6.548934 4.432826 2.958187 4.580942 6.631872 6.633295 6.839303 8.919945 8.571567 4.642944 5.597620 0.000000 3.714766 3.373883 2.854794 3.365288 4.417265 2.145776 2.170317 4.986063 4.525707 4.452850 4.241492 5.717689 5.407844 4.211188 5.938672 6.624613 6.486587 5.148468 1.103723 6.568548 2.210240 6.151255 5.661668 4.937880 3.201059 4.671616 6.584190 6.281406 6.321009 7.627256 7.418237 4.878160 5.242533 1.792217 0.000000 9.061132 5.720061 4.894142 5.975409 3.390752 5.309452 8.466948 10.597029 9.327237 8.187587 6.805682 9.190870 6.540594 8.227179 10.145698 8.989421 7.745576 2.163932 6.616557 1.105673 6.628791 10.227479 5.560873 8.811533 7.693360 7.586495 10.703485 9.663968 10.938835 9.919711 7.840007 2.539474 2.547012 7.141832 7.268895 0.000000 8.037593 5.712702 4.332438 4.966760 2.655531 4.660350 7.638146 9.600530 8.030182 7.212935 5.864425 8.256329 5.721038 6.848225 8.741296 8.147583 6.977742 2.174549 6.120892 1.102890 6.523096 9.271034 4.822910 7.354714 6.461820 6.114336 9.211974 8.216638 9.610959 9.112034 7.185257 2.534870 3.108591 6.469826 6.742487 1.792311 0.000000 8.122107 5.108480 4.276154 5.002464 2.670870 5.175784 7.798167 9.576547 8.467105 6.969290 5.559484 7.819956 5.049408 7.511063 9.110181 7.458938 6.151806 2.176730 6.592126 1.103094 6.911343 8.893056 4.002001 8.212700 7.139225 6.737203 9.750139 8.503519 9.845589 8.334322 6.154721 3.108142 2.534449 7.185428 7.014992 1.792557 1.791598 0.000000 6.212344 4.654616 4.559835 5.650892 5.773776 3.448442 4.606814 7.336499 6.873612 6.984605 6.643985 8.214668 7.650389 6.400901 8.338099 9.043760 8.786843 5.872908 2.159069 7.339165 1.106496 8.632731 7.691735 6.885818 5.310167 6.902518 8.851333 8.746950 8.736808 10.030087 9.621147 5.244772 5.814210 2.527342 2.563576 7.709816 7.612809 8.015292 0.000000 6.718015 4.519805 3.993338 5.324623 4.731025 2.720175 5.255669 8.086567 7.154928 7.179051 6.517294 8.496176 7.370248 6.348681 8.570571 9.161478 8.655703 4.536605 2.181793 5.903190 1.104109 9.094801 7.177503 6.800456 5.267985 6.621386 9.046747 8.803652 9.152184 10.208780 9.397135 3.724439 4.618893 2.545427 3.122058 6.167238 6.134228 6.711598 1.790308 0.000000 6.094162 3.134939 3.393762 4.847465 4.529881 2.820664 4.616048 7.328716 6.990180 6.364529 5.765788 7.548077 6.526142 6.470445 8.364922 8.139155 7.679710 4.495962 2.183622 6.006073 1.103251 8.137394 6.418396 7.157111 5.424662 6.711246 9.027142 8.563741 8.783502 9.124370 8.392385 4.058770 4.226889 3.111798 2.550637 6.361385 6.470322 6.578610 1.788636 1.799029 0.000000 C12H20NO5PS2 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 0 333.23586099999983 AuxInfo=1/0/N:20,21,14,15,18,19,17,16,13,12,11,10,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,19.4,20.1/rA:41SS1P4OOOO1O1NC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1;s1;s1;s1;s4s10;s10;s11;s9;s9;s12;s13s16;s5;s6;s18;s19;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3236191 0.1785609 0.1492224 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= 15931 NPrTT= 77526 LenC2= 13663 LenP2D= 40208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2035.11704184857 -2034.36870351298 0.748338335598 -2034.90102246539 -0.532318952412 -2034.16248462607 0.738537839313 -2035.81620414255 -1.653719516476 -2035.65359963948 0.162604503074 -2035.94513601900 -0.291536379518 -2035.96555377195 -0.020417752959 -2035.96935657890 -0.003802806947 -2035.97046217370 -0.001105594794 -2035.97056177063 -0.000099596937 -2035.97058524427 -0.000023473634 -2035.97058764974 -0.000002405470 -2035.97047601940 0.000111630336 -2035.97047799933 -0.000001979934 -2035.97047591810 0.000002081231 -2035.97047863573 -0.000002717630 -2035.97047874617 -0.000000110440 -2035.97047875410 -0.000000007922 -2035.97047875508 -0.000000000984 -2035.97047875528 -0.000000000200 -2035.97047875532 -0.000000000044 -2035.97047875535 -0.000000000029 -2035.97047876 23 2.028450076841e+03 -9.527430851255e+03 3.100455278487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 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= 760000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.45D+02 6.58D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.00D+02 3.91D+00. 123 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.41D+00 1.43D-01. 123 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.24D-03 2.95D-03. 85 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.72D-07 3.58D-05. 12 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.66D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.23D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.791 7.335 239.542 -3.376 -14.580 190.899 463.217 22.243 448.391 -16.398 -52.321 433.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5983.200S 2017-11-13T05:11:47.000+01:00 -88.29726 -88.07177 -76.52151 -18.81865 -18.80518 -18.80481 -18.76425 -18.76210 -14.04159 -10.00255 -9.96671 -9.96319 -9.95438 -9.93868 -9.93665 -9.93491 -9.93334 -9.93167 -9.92522 -9.90184 -9.89045 -7.88791 -7.67237 -6.49003 -5.90789 -5.90563 -5.90551 -5.69892 -5.68508 -5.68458 -4.70660 -4.70609 -4.70583 -0.99632 -0.97347 -0.95795 -0.93687 -0.88004 -0.84464 -0.80789 -0.72400 -0.71773 -0.69779 -0.68949 -0.67522 -0.65846 -0.64550 -0.60296 -0.58232 -0.57447 -0.56944 -0.54807 -0.52849 -0.49452 -0.47658 -0.47084 -0.45328 -0.44827 -0.43778 -0.43390 -0.42409 -0.42114 -0.41496 -0.40969 -0.40770 -0.39236 -0.38850 -0.37721 -0.37312 -0.36481 -0.36312 -0.35898 -0.35521 -0.34803 -0.34342 -0.34123 -0.33583 -0.33055 -0.32863 -0.30409 -0.29779 -0.28972 -0.27199 -0.26514 -0.26271 -0.25442 -0.24139 -0.24040 -0.24022 -0.23414 -0.22278 -0.21947 -0.20739 -0.09659 -0.09018 -0.07982 -0.05964 -0.02979 -0.01892 -0.01827 -0.00583 0.01381 0.02057 0.06900 0.07614 0.07818 0.08624 0.09205 0.09499 0.10029 0.10049 0.11213 0.11782 0.11906 0.12660 0.13181 0.14295 0.14856 0.15381 0.15654 0.16013 0.16733 0.16852 0.17243 0.17399 0.18070 0.18225 0.18531 0.19539 0.19586 0.20566 0.21367 0.22111 0.22890 0.23221 0.23732 0.24655 0.25359 0.26362 0.26764 0.27202 0.27515 0.28165 0.28533 0.29770 0.30415 0.30845 0.31449 0.32357 0.32661 0.32883 0.33124 0.33743 0.34741 0.35262 0.35555 0.36158 0.36833 0.38024 0.38565 0.40277 0.41250 0.43070 0.43637 0.44571 0.45646 0.45996 0.47133 0.48456 0.48674 0.49334 0.51589 0.53156 0.54672 0.55898 0.56848 0.57850 0.58625 0.58975 0.61029 0.61262 0.62450 0.63279 0.64569 0.64719 0.66888 0.68530 0.69944 0.71851 0.72427 0.74192 0.76354 0.77490 0.77975 0.80213 0.82299 0.83810 0.84589 0.85566 0.87569 0.88367 0.90483 0.90833 0.92160 0.93094 0.93664 0.94428 0.95892 0.97106 0.97262 0.98647 0.99462 1.00440 1.00876 1.03347 1.05636 1.06234 1.06990 1.08320 1.09744 1.10016 1.10734 1.11713 1.12360 1.13114 1.15692 1.17466 1.19849 1.20950 1.24566 1.26435 1.28225 1.29317 1.31750 1.37246 1.43960 1.44696 1.52866 1.59161 1.65044 1.78958 4.57396 4.71165 4.72962 5.08480 5.11605 5.13039 5.15083 5.15638 5.19916 6.24374 7.29406 7.37664 22.24804 22.46829 22.48328 22.50749 22.51286 22.55383 22.57759 22.60736 22.62899 22.64023 22.64712 22.75121 31.45039 41.42267 41.43883 41.45956 41.48704 41.56151 166.60546 191.48650 191.61513 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 41 S S P O O O O O 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 H H H 1.005119 -0.206233 0.874371 -0.503647 -0.474865 -0.477292 -0.558767 -0.539796 -0.241986 -0.254912 0.421337 -0.224619 -0.286291 -0.600513 -0.610677 -0.236532 -0.186628 -0.213780 -0.262459 -0.653434 -0.649560 0.300683 0.272700 0.239906 0.282577 0.224390 0.247313 0.213050 0.278035 0.244087 0.238108 0.232267 0.225455 0.227526 0.291390 0.212577 0.237115 0.229858 0.220969 0.220093 0.243064 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 21 S S P O O O O O N C C C C C C C C C C C C 1.005119 -0.206233 0.874371 -0.503647 -0.474865 -0.477292 -0.558767 -0.539796 -0.241986 -0.254912 0.421337 0.076064 -0.013591 0.146360 0.127721 0.007555 0.051480 0.243943 0.256456 0.026116 0.034566 0.00000 -1.03721738e+00 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