Gaussian 09 GINC-KIMIK2157 CBGUSER 000005323 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.21779999999984 0 1 AuxInfo=1/0/N:20,21,15,16,11,12,17,14,10,13,18,19,8,7,9,6,2,3,4,5,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:35SO1O1OONN2NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7;s8;s11s14;s12s14;s13;s4s9s17;s5s7s9;s4;s5;s6;s11;s12;s15;s16;s17;s8;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2892.inp" -scrdir="/scratch/" chk=000005323.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005323 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 20 20 20 21 21 21 2 3 6 10 18 20 19 21 13 22 13 19 14 28 29 18 19 11 12 15 23 16 24 17 15 16 25 26 18 27 30 31 32 33 34 35 1.4582 1.4578 1.7229 1.7459 1.3698 1.4228 1.3756 1.4203 1.4381 1.0288 1.3446 1.3467 1.4103 1.0113 1.0112 1.3492 1.3466 1.3949 1.3947 1.3948 1.0863 1.3949 1.0863 1.3746 1.3949 1.3947 1.087 1.0871 1.3798 1.0828 1.0941 1.0951 1.0951 1.0952 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 18 19 1 1 13 13 14 14 28 18 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 13 13 18 4 4 9 5 5 7 4 4 4 30 30 31 5 5 5 33 33 34 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 13 22 22 19 28 29 29 19 11 12 12 15 23 23 16 24 24 7 17 17 15 16 16 14 25 25 14 26 26 18 27 27 9 17 17 7 9 9 30 31 32 31 32 32 33 34 35 34 35 35 118.7947 108.0869 107.7426 109.5454 108.6714 102.8153 116.7647 116.5519 118.0768 114.9968 114.0915 114.5535 120.0334 120.0368 119.9297 114.9513 119.9896 120.005 120.0054 119.9953 121.2892 118.7137 119.9936 121.3016 118.7048 115.8435 119.6228 124.5337 120.0307 119.9766 119.9927 120.0039 119.3143 120.6817 120.0092 119.2919 120.6989 115.2592 122.7258 122.0149 117.0465 119.1986 123.7549 116.527 116.5258 126.9472 107.9178 111.0147 111.0105 107.9339 107.9404 110.8752 111.0895 111.0859 107.9482 110.8402 107.8626 107.8586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 20 20 18 18 18 21 21 19 19 19 1 1 22 22 19 19 13 13 28 28 29 29 19 19 18 18 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 6 6 7 7 8 8 16 16 8 8 15 15 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 18 18 20 20 20 19 19 21 21 21 13 13 13 13 13 13 19 19 14 14 14 14 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 13 22 13 22 13 22 11 12 11 12 11 12 9 17 30 31 32 7 9 33 34 35 7 17 7 17 6 17 5 9 15 16 15 16 4 17 5 7 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 18 27 18 27 11 25 11 25 12 26 12 26 4 9 4 9 165.8088 26.4187 -63.3746 157.2353 52.039 -87.3511 -24.0245 156.0451 -153.9614 26.1082 89.9966 -89.9338 -0.0534 179.9986 -179.982 61.9262 -61.8848 -0.0022 -179.9775 62.0293 -61.8448 -179.9042 67.5067 -112.5002 -152.7509 27.2421 179.9917 -0.0009 -179.9556 0.0167 0.062 -179.9579 179.9639 -0.056 -179.9486 -0.0032 179.9575 -0.0148 -179.9491 -0.4368 -0.0187 179.4937 179.9477 -0.0022 0.0172 -179.9327 0.0129 179.8849 -179.512 0.3601 -0.01 -179.9487 179.9412 0.0025 179.9934 0.1002 -0.0142 -179.9074 179.9745 0.1042 -0.0056 -179.8759 -179.9759 -0.0381 0.0042 179.942 179.9607 0.0163 -0.1453 179.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 11063 LenP2D= 34870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.28D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00225 0.00890 0.01103 0.01351 0.01530 0.01556 0.01568 0.01747 0.01976 0.02019 0.02126 0.02154 0.02158 0.02158 0.02158 0.02163 0.02173 0.02185 0.02354 0.02387 0.02466 0.02646 0.03186 0.03369 0.05247 0.08482 0.10118 0.10327 0.10765 0.10829 0.10956 0.13003 0.13854 0.15416 0.15745 0.15903 0.15953 0.16000 0.16000 0.16006 0.16008 0.16019 0.16044 0.16069 0.16076 0.16160 0.17535 0.19459 0.20947 0.22017 0.22326 0.23265 0.23662 0.24245 0.24692 0.24965 0.25003 0.25160 0.25261 0.25419 0.25993 0.26887 0.27763 0.34099 0.34229 0.34248 0.34287 0.34357 0.34446 0.35150 0.35166 0.35215 0.35326 0.35669 0.37988 0.40491 0.42208 0.42281 0.42708 0.43016 0.43725 0.44527 0.45753 0.45765 0.46189 0.46499 0.46749 0.47240 0.49091 0.49462 0.51431 0.51517 0.54336 0.54907 0.55950 0.61417 0.63409 0.90646 RFO step: Lambda=-4.31580101D-08. 1 2 3 0.00204466 0.00000194 0.00000000 0.00000077 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.07990 3.06244 3.54107 3.50740 2.60712 2.79975 2.60673 2.79020 2.62891 1.94307 2.59822 2.56291 2.62311 1.92029 1.92027 2.56497 2.57457 2.65838 2.65525 2.65377 2.06807 2.65377 2.06686 2.67653 2.70225 2.70169 2.07087 2.07127 2.67676 2.06064 2.07780 2.08345 2.08347 2.08589 2.08526 2.07826 2.11579 1.71278 1.90787 1.95976 1.90552 1.83746 2.03771 2.03619 2.17804 1.87858 2.09181 2.02159 2.11136 2.11178 2.06001 2.00999 2.06445 2.06971 2.14773 2.06529 2.10434 2.11339 2.06595 2.09244 2.12462 2.04501 2.10372 2.13332 2.10105 2.10244 2.07968 2.10376 2.08921 2.09019 2.10385 2.09021 2.08912 2.01995 2.15304 2.11017 2.08090 2.04480 2.15741 2.07517 1.98485 2.22316 1.81723 1.92843 1.92817 1.94418 1.94414 1.90100 1.92779 1.92794 1.81882 1.90563 1.94136 1.94136 -2.90738 -0.30740 -0.66204 1.93793 1.40939 -2.27381 -0.50597 2.58273 -2.85706 0.23164 1.31871 -1.87577 0.01205 -3.11719 3.13619 1.04693 -1.05792 0.03681 -3.10731 1.00729 -1.10279 3.09380 -0.45391 2.73782 -2.99331 0.19842 -3.09805 -0.00751 -3.10671 0.03780 0.00243 -3.13178 3.13435 0.00015 -3.14086 -0.01246 3.11630 -0.02808 3.10021 -0.02204 0.01403 -3.10822 -3.09256 0.02955 -0.00653 3.11557 -0.00790 -3.14116 3.11425 -0.01901 -0.00708 3.12989 -3.12880 0.00817 3.06226 -0.07170 -0.02660 3.12262 -3.13932 -0.00607 -0.00502 3.12823 -3.13618 0.01003 0.01271 -3.12427 -3.11703 0.03750 0.01713 -3.11152 -0.00005 0.00007 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00030 0.00006 0.00001 -0.00005 0.00002 0.00001 0.00007 -0.00001 -0.00005 0.00000 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00002 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00034 0.00004 0.00013 0.00019 0.00015 -0.00017 -0.00003 -0.00004 -0.00012 0.00021 0.00011 0.00001 -0.00005 -0.00005 0.00010 0.00000 -0.00011 0.00008 0.00002 -0.00002 0.00010 -0.00009 0.00000 0.00007 -0.00007 -0.00008 0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00004 -0.00008 0.00008 0.00000 0.00002 0.00001 0.00010 -0.00005 -0.00009 -0.00041 0.00002 -0.00069 -0.00026 -0.00051 -0.00009 -0.00128 -0.00155 -0.00106 -0.00133 -0.00126 -0.00153 0.00011 0.00007 -0.00023 -0.00020 -0.00033 -0.00050 -0.00042 0.00069 0.00056 0.00064 0.00069 0.00062 0.00020 0.00013 -0.00021 -0.00014 0.00026 0.00017 0.00003 0.00004 -0.00002 -0.00001 -0.00010 -0.00006 -0.00015 -0.00007 -0.00012 -0.00019 0.00016 0.00009 0.00017 0.00019 -0.00012 -0.00010 -0.00010 -0.00007 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00010 0.00011 0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00003 0.00003 0.00004 0.00012 0.00008 0.00010 0.00007 -0.00003 0.00001 -0.00018 -0.00004 0.00002 -0.00003 -0.00003 -0.00007 -0.00009 -0.00003 0.00002 0.00001 -0.00005 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00006 -0.00005 0.00000 0.00011 0.00003 0.00008 0.00001 0.00014 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00010 0.00003 0.00000 0.00001 -0.00007 0.00001 0.00002 -0.00054 -0.00010 -0.00053 -0.00009 -0.00056 -0.00012 -0.00054 -0.00063 -0.00054 -0.00063 -0.00058 -0.00067 0.00018 0.00006 -0.00010 -0.00014 -0.00005 -0.00003 0.00002 -0.00009 -0.00001 -0.00005 0.00092 0.00073 0.00047 0.00028 -0.00010 0.00009 -0.00003 -0.00009 -0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00008 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-0.00003 -0.00006 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00006 -0.00094 -0.00008 -0.00122 -0.00035 -0.00107 -0.00021 -0.00182 -0.00219 -0.00159 -0.00196 -0.00184 -0.00221 0.00029 0.00013 -0.00034 -0.00034 -0.00038 -0.00053 -0.00040 0.00061 0.00054 0.00059 0.00161 0.00135 0.00067 0.00041 -0.00031 -0.00005 0.00023 0.00008 0.00002 0.00000 0.00002 0.00000 -0.00015 0.00001 -0.00021 -0.00006 -0.00019 -0.00025 0.00019 0.00013 0.00023 0.00026 -0.00016 -0.00013 -0.00011 -0.00008 -0.00005 -0.00002 0.00005 0.00002 0.00002 -0.00001 0.00027 0.00020 0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00007 0.00002 0.00005 0.00017 0.00001 0.00025 0.00008 3.07987 3.06254 3.54060 3.50743 2.60715 2.79967 2.60673 2.79014 2.62889 1.94302 2.59820 2.56291 2.62312 1.92029 1.92027 2.56499 2.57455 2.65841 2.65521 2.65378 2.06807 2.65380 2.06688 2.67653 2.70225 2.70169 2.07087 2.07127 2.67678 2.06064 2.07782 2.08345 2.08347 2.08589 2.08526 2.07829 2.11546 1.71277 1.90803 1.96000 1.90561 1.83729 2.03779 2.03618 2.17800 1.87880 2.09205 2.02159 2.11133 2.11175 2.06007 2.01001 2.06438 2.06978 2.14771 2.06528 2.10442 2.11332 2.06598 2.09250 2.12454 2.04491 2.10380 2.13335 2.10104 2.10246 2.07966 2.10377 2.08915 2.09023 2.10384 2.09018 2.08916 2.01993 2.15306 2.11018 2.08092 2.04479 2.15740 2.07514 1.98490 2.22314 1.81727 1.92848 1.92821 1.94415 1.94408 1.90098 1.92782 1.92797 1.81884 1.90565 1.94133 1.94129 -2.90832 -0.30748 -0.66326 1.93758 1.40832 -2.27402 -0.50779 2.58055 -2.85866 0.22968 1.31687 -1.87798 0.01234 -3.11706 3.13585 1.04659 -1.05829 0.03628 -3.10771 1.00789 -1.10225 3.09440 -0.45230 2.73918 -2.99264 0.19884 -3.09836 -0.00756 -3.10648 0.03788 0.00245 -3.13178 3.13438 0.00015 -3.14101 -0.01244 3.11609 -0.02814 3.10002 -0.02229 0.01422 -3.10809 -3.09233 0.02980 -0.00669 3.11544 -0.00802 -3.14124 3.11420 -0.01903 -0.00703 3.12991 -3.12879 0.00816 3.06254 -0.07150 -0.02659 3.12256 -3.13933 -0.00611 -0.00501 3.12821 -3.13614 0.01010 0.01273 -3.12422 -3.11686 0.03751 0.01738 -3.11144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.007113 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.531014e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 20 20 20 21 21 21 2 3 6 10 18 20 19 21 13 22 13 19 14 28 29 18 19 11 12 15 23 16 24 17 15 16 25 26 18 27 30 31 32 33 34 35 1.6298 1.6206 1.8739 1.856 1.3796 1.4816 1.3794 1.4765 1.3912 1.0282 1.3749 1.3562 1.3881 1.0162 1.0162 1.3573 1.3624 1.4068 1.4051 1.4043 1.0944 1.4043 1.0937 1.4164 1.43 1.4297 1.0959 1.0961 1.4165 1.0904 1.0995 1.1025 1.1025 1.1038 1.1035 1.0998 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 6 18 19 1 1 13 13 14 14 28 18 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 13 13 18 4 4 9 5 5 7 4 4 4 30 30 31 5 5 5 33 33 34 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 13 22 22 19 28 29 29 19 11 12 12 15 23 23 16 24 24 7 17 17 15 16 16 14 25 25 14 26 26 18 27 27 9 17 17 7 9 9 30 31 32 31 32 32 33 34 35 34 35 35 121.2258 98.1349 109.3127 112.2857 109.1781 105.2788 116.752 116.6652 124.7925 107.6348 119.8516 115.8285 120.9719 120.9961 118.0297 115.164 118.2844 118.5857 123.0559 118.3323 120.5697 121.0886 118.3705 119.8882 121.7316 117.1702 120.5345 122.2301 120.3811 120.461 119.1566 120.5363 119.7028 119.7592 120.5418 119.7602 119.6975 115.7346 123.3599 120.904 119.2267 117.1586 123.6106 118.8987 113.7237 127.3774 104.1198 110.4907 110.476 111.3932 111.3912 108.9195 110.4543 110.4629 104.2107 109.1845 111.2318 111.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 20 20 18 18 18 21 21 19 19 19 1 1 22 22 19 19 13 13 28 28 29 29 19 19 18 18 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 6 6 7 7 8 8 16 16 8 8 15 15 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 18 18 20 20 20 19 19 21 21 21 13 13 13 13 13 13 19 19 14 14 14 14 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 13 22 13 22 13 22 11 12 11 12 11 12 9 17 30 31 32 7 9 33 34 35 7 17 7 17 6 17 5 9 15 16 15 16 4 17 5 7 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 18 27 18 27 11 25 11 25 12 26 12 26 4 9 4 -166.5807 -17.6129 -37.9323 111.0355 80.7524 -130.2798 -28.9901 147.9797 -163.6977 13.2721 75.5565 -107.4738 0.6906 -178.602 179.6903 59.9849 -60.6141 2.109 -178.0357 57.7132 -63.1854 177.2619 -26.007 156.8657 -171.5038 11.3689 -177.5051 -0.4302 -178.0012 2.1655 0.139 -179.4376 179.5853 0.0086 -179.958 -0.7138 178.5506 -1.6088 177.6292 -1.263 0.804 -178.0881 -177.1905 1.6929 -0.3744 178.509 -0.4528 -179.9753 178.4334 -1.0892 -0.4056 179.3296 -179.2673 0.4679 175.4547 -4.1082 -1.5238 178.9132 -179.87 -0.3477 -0.2878 179.2344 -179.69 0.5746 0.7281 -179.0072 -178.5929 2.1484 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.21779999999984 AuxInfo=1/0/N:20,21,15,16,11,12,17,14,10,13,18,19,8,7,9,6,2,3,4,5,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:35SO1O1OONN2NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7;s8;s11s14;s12s14;s13;s4s9s17;s5s7s9;s4;s5;s6;s11;s12;s15;s16;s17;s8;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458170 0.000000 1.457786 2.509817 0.000000 5.958778 7.020337 6.552831 0.000000 5.341740 6.736248 4.802550 4.633895 0.000000 1.722916 2.579657 2.602717 4.800719 4.673603 0.000000 3.225782 4.553050 3.086836 4.098859 2.315237 2.358367 0.000000 5.945945 6.539860 6.560019 6.316838 7.948484 6.546273 6.902835 0.000000 5.184999 6.501115 5.276496 2.318951 2.315195 4.156424 2.409757 6.803929 0.000000 1.745935 2.593493 2.608269 5.429287 5.601893 2.711304 3.743570 4.200011 5.025967 0.000000 2.725562 2.942988 3.851311 5.791930 6.821871 3.502033 4.908928 3.705323 5.908158 1.394904 0.000000 2.725622 3.846123 2.973060 5.186795 4.981913 3.501470 3.624177 3.704897 4.542399 1.394725 2.415955 0.000000 2.714569 3.883058 3.205057 3.590170 3.517111 1.438103 1.344594 6.323126 2.718788 3.101339 4.012058 3.355039 0.000000 4.535635 5.170199 5.189848 5.698379 6.969418 5.196052 5.694211 1.410310 5.941502 2.789701 2.416015 2.416020 5.084699 0.000000 4.023686 4.320071 4.989741 5.919849 7.425197 4.699795 5.770816 2.429776 6.318805 2.415909 1.394814 2.789687 4.920838 1.394906 0.000000 4.023775 4.979422 4.347973 5.329254 5.780705 4.699414 4.726556 2.428970 5.065082 2.415817 2.789610 1.394910 4.401682 1.394739 2.415814 0.000000 3.701989 4.727712 4.421774 2.371567 4.060586 2.431419 2.406845 5.948469 2.406927 3.570143 4.127239 3.742749 1.374576 4.883721 4.752576 4.422802 0.000000 4.826312 5.989437 5.289743 1.369782 3.524779 3.659452 2.729214 6.218763 1.349243 4.526201 5.150672 4.303056 2.326387 5.351235 5.532146 4.753081 1.379831 0.000000 4.451460 5.820816 4.263724 3.522863 1.375568 3.571066 1.346657 7.075464 1.346625 4.622944 5.731143 4.178455 2.264127 6.041407 6.356851 5.002404 2.685018 2.273057 0.000000 7.133372 8.291630 7.546934 1.422784 4.755175 6.027451 4.894563 7.013623 2.624918 6.562688 7.006322 6.092280 4.702035 6.573159 7.011307 6.098021 3.650589 2.378216 3.971495 0.000000 5.173154 6.497714 4.307590 5.879563 1.420328 4.769986 2.612735 8.534661 3.598535 5.741408 7.074662 5.211051 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6.065571 6.101767 5.215455 7.747719 6.544404 6.315040 1.799041 0.000000 5.943125 7.569810 5.381079 6.700964 2.046175 5.974354 3.772876 6.687972 4.340909 5.487603 6.568105 4.493775 5.142881 6.000319 6.778922 4.807916 5.955055 5.547776 3.298091 6.783215 1.099770 6.971739 7.426698 3.846077 7.761113 4.451570 7.036542 7.607357 6.459980 7.879396 6.401427 6.442469 1.818546 1.818268 0.000000 0.4366141 0.1618537 0.1392577 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10690 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.06D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1381.43657848248 -1381.34157808930 0.095000393180 -1381.85122855830 -0.509650468996 -1381.92475386563 -0.073525307332 -1382.06510762241 -0.140353756783 -1382.07652546919 -0.011417846779 -1382.07930759599 -0.002782126802 -1382.07974096819 -0.000433372192 -1382.07981794367 -0.000076975488 -1382.07981970580 -0.000001762129 -1382.07993694239 -0.000117236588 -1382.07993705581 -0.000000113418 -1382.07993718972 -0.000000133914 -1382.07993738004 -0.000000190321 -1382.07993739521 -0.000000015168 -1382.07993739713 -0.000000001923 -1382.07993739728 -0.000000000143 -1382.07993739731 -0.000000000027 -1382.07993739728 0.000000000023 -1382.07993740 19 1.378769758104e+03 -7.059512576440e+03 2.391444430439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256855. IVT= 204596 IEndB= 204596 NGot= 2818572288 MDV= 2356849922 LenX= 2356849922 LenY= 2356788965 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.19488618e-01 3.23172149e+00 7.04001224e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023353606 0.086032299 -0.005530266 -0.103852618 -0.073808326 -0.109411289 0.059537587 -0.077349650 0.128408506 -0.021836083 -0.007392481 -0.019614054 0.008846391 0.034449054 -0.006949779 0.044284657 0.024606678 -0.029042426 0.001318094 -0.006030558 0.005364858 0.007594626 -0.016759225 -0.006126195 0.006981867 0.002738454 0.005802448 -0.014075990 0.034601468 0.012818286 -0.006577040 0.003352859 -0.009610437 0.006408856 0.003415671 0.010170161 -0.021728330 -0.040391124 -0.012388111 -0.017971135 0.039650325 0.014200637 -0.005632343 -0.008251441 -0.016024902 0.013307582 -0.008491739 0.010203891 -0.012853891 0.009069594 -0.021909294 0.023223512 0.022961484 0.009670191 0.005310919 -0.009086746 0.013960991 0.017750456 0.020644823 0.009535967 -0.000423760 -0.027763250 0.013051485 -0.003800116 -0.003557396 0.002195464 -0.001495352 -0.005894533 -0.003890847 0.003387978 -0.005972316 0.002052121 -0.004324845 0.002987243 -0.002500253 0.001225274 0.002923027 0.004730304 -0.003219002 0.003318655 -0.002752008 -0.002832276 0.003286546 -0.000409583 -0.000315728 0.003264173 0.002908123 -0.004723948 0.002963778 -0.006472302 0.004916574 -0.003491332 0.004442316 0.002759605 -0.002433148 0.006667426 -0.004137734 -0.004720218 -0.004361793 -0.006248201 -0.004267223 -0.002833873 0.005840809 0.005394574 0.003644238 0.128408506 0.027588757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.16361772351 -1382.16365100129 -0.000033277778 -1382.16364569674 0.000005304552 -1382.16365129604 -0.000005599302 -1382.16365146947 -0.000000173426 -1382.16365150861 -0.000000039137 -1382.16365151466 -0.000000006055 -1382.16365151475 -0.000000000091 -1382.16365151474 0.000000000008 -1382.16365151485 -0.000000000112 -1382.16365151 10 1.376665695674e+03 -6.882625169163e+03 2.304873609331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256855. IVT= 204596 IEndB= 204596 NGot= 2818572288 MDV= 2356849922 LenX= 2356849922 LenY= 2356788965 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.310982 -18.802533 -18.799613 -18.770685 -18.764802 -14.044031 -14.037863 -14.003341 -14.000004 -10.023354 -10.006793 -10.001173 -9.983913 -9.955570 -9.944823 -9.943544 -9.939332 -9.937859 -9.929768 -9.929534 -9.915327 -7.901063 -5.920793 -5.919611 -5.918224 -0.996033 -0.984318 -0.981960 -0.905587 -0.884870 -0.871951 -0.856389 -0.805128 -0.798786 -0.722499 -0.708781 -0.707257 -0.656698 -0.655471 -0.633651 -0.595581 -0.589028 -0.570190 -0.557442 -0.513857 -0.505239 -0.502954 -0.500488 -0.470720 -0.455477 -0.451672 -0.433938 -0.429402 -0.424306 -0.419892 -0.418344 -0.408786 -0.405049 -0.393317 -0.385184 -0.379699 -0.375428 -0.373519 -0.370116 -0.333798 -0.331359 -0.316750 -0.307850 -0.299151 -0.295098 -0.273033 -0.260423 -0.254942 -0.252590 -0.244040 -0.242029 -0.239401 -0.228772 -0.215097 -0.206921 -0.201704 -0.098973 -0.070956 -0.061764 -0.044250 -0.043816 -0.015785 0.008168 0.014830 0.036781 0.043563 0.047910 0.067842 0.080289 0.082019 0.084675 0.087191 0.102866 0.105780 0.127375 0.133004 0.143468 0.144760 0.151203 0.164545 0.168382 0.174570 0.180182 0.181507 0.192269 0.201730 0.207418 0.211695 0.219661 0.223256 0.232621 0.238067 0.253333 0.263592 0.265589 0.270331 0.277689 0.281292 0.289598 0.295338 0.303491 0.313317 0.318587 0.321918 0.325853 0.332901 0.342709 0.348245 0.350593 0.354288 0.359464 0.364664 0.368342 0.375951 0.383872 0.392486 0.400953 0.404696 0.414336 0.418503 0.420233 0.429326 0.434733 0.443369 0.454657 0.471472 0.480312 0.490055 0.505079 0.506353 0.517184 0.543883 0.549890 0.567213 0.574843 0.587562 0.596030 0.602372 0.609042 0.622267 0.641615 0.642869 0.656242 0.677570 0.689745 0.711094 0.713495 0.725206 0.747199 0.753194 0.763032 0.769726 0.776241 0.786410 0.808545 0.815383 0.821087 0.845767 0.858132 0.865774 0.868101 0.876215 0.880882 0.900139 0.907069 0.921836 0.940669 0.964842 0.989175 0.991944 1.010988 1.018896 1.022886 1.052444 1.057467 1.063044 1.091528 1.103445 1.110272 1.119946 1.165546 1.179384 1.187253 1.242219 1.263458 1.310576 1.332901 1.361728 1.381807 1.428977 1.445213 1.465819 1.491791 1.577171 1.745802 1.764613 5.064682 5.090495 5.140729 7.393126 22.253751 22.309153 22.436589 22.502564 22.509767 22.519294 22.526171 22.553926 22.606470 22.685927 22.689547 22.754541 31.464175 31.478383 31.532824 31.560747 41.437842 41.446731 41.528977 41.542757 191.635353 121.098453 29.116187 29.115982 29.118292 29.118898 22.045120 22.046775 22.044927 22.044735 15.957615 15.956985 15.957442 15.958052 15.953084 15.958128 15.958410 15.954844 15.954529 15.955021 15.955084 15.953437 18.408739 17.471375 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74105 1.22736 0.97807 1.00470 1.14666 0.58526 1.79677 1.79603 1.79730 0.20912 0.20946 0.20824 0.69687 0.68442 0.71253 0.42299 0.45688 0.35329 1.13286 0.85890 0.97908 1.01336 1.09185 1.21003 0.96169 0.43405 0.49129 0.36856 1.13287 0.85886 0.98300 1.01511 1.10904 1.01721 1.13257 0.43028 0.38216 0.43967 1.13235 0.85934 0.94885 0.89179 1.03536 1.21240 1.18081 0.21700 0.39608 0.38353 1.13236 0.85932 0.95320 0.87881 1.18528 1.24166 0.99929 0.36234 0.42047 0.18229 1.15942 0.83081 0.82702 0.86239 1.02634 1.04131 0.95558 0.28985 0.40520 0.24556 1.15961 0.83043 0.87437 0.73813 1.02583 0.96860 0.97698 0.19426 0.30418 0.05092 1.15902 0.83141 0.81188 0.75887 1.05920 1.12486 0.97237 0.33237 0.42579 0.21037 1.15963 0.83041 0.87780 0.73175 1.05499 0.96003 0.95316 0.23735 0.28547 -0.04009 1.17437 0.81396 0.74667 0.57028 0.86247 0.86911 0.86649 0.09444 0.12572 -0.06729 1.17440 0.81405 0.75690 0.53591 0.84440 0.80055 0.96565 0.04575 0.09770 0.18080 1.17440 0.81402 0.75903 0.52913 0.88453 0.82445 0.90156 0.14743 0.18947 -0.03540 1.17443 0.81419 0.78224 0.21522 0.85120 0.80459 0.88893 -0.00769 0.14423 -0.03283 1.17447 0.81412 0.77368 0.30541 0.84236 0.80539 0.90017 -0.02646 0.06262 -0.16816 1.17431 0.81417 0.74582 0.54176 0.88824 0.85522 0.88992 0.21221 0.23546 0.03385 1.17431 0.81417 0.74477 0.54231 0.86269 0.84386 0.92945 0.12133 0.18171 0.19139 1.17420 0.81422 0.73864 0.52452 0.86678 0.87193 0.93490 0.10272 0.22009 0.20683 1.17446 0.81414 0.78762 0.24401 0.84507 0.80154 0.86961 0.06283 0.15053 0.02993 1.17439 0.81435 0.78702 0.25107 0.87624 0.82770 0.81822 0.26034 0.20447 -0.00819 1.17438 0.81429 0.75292 0.67692 0.77001 0.92841 0.92735 0.11651 0.18623 0.16181 1.17437 0.81428 0.75172 0.67955 0.84268 0.91828 0.86897 0.12425 0.17317 0.16224 0.48276 0.17293 0.50823 0.21411 0.50760 0.21271 0.51325 0.25415 0.51349 0.25389 0.50747 0.23672 0.49362 0.18976 0.49371 0.18996 0.51362 0.25763 0.50983 0.24629 0.51003 0.24756 0.50972 0.24926 0.51152 0.24774 0.51364 0.25889 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 S O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.972992 -0.541683 -0.500776 -0.257496 -0.215023 -0.643486 -0.123317 -0.686139 -0.050501 -0.056219 -0.216099 -0.188614 0.365478 0.516402 -0.390969 -0.405986 -0.454825 0.220263 -0.005593 -0.508821 -0.509505 0.344313 0.277662 0.279683 0.232596 0.232630 0.255809 0.316625 0.316330 0.228756 0.243876 0.242413 0.241019 0.240737 0.227471 0.00000 -1.59611785e+00 2.00176536e+00 1.61143872e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0569 5.0880 4.0959 7.6891 -104.8047 -142.3176 -111.5788 -13.9972 -22.6760 -5.0080 14.7623 -22.7506 7.9882 -13.9972 -22.6760 -5.0080 -70.5105 46.5861 137.4087 17.6997 104.9941 68.6123 -44.7849 16.3517 42.3557 -22.8045 -5266.5248 -1553.8061 -2103.6593 -802.4066 262.2588 -630.4696 -106.4702 560.8046 -27.7213 -1147.8898 -1301.6563 -691.5972 -0.9323 161.3458 -356.4428 0 -1382.1636515 3.058E-9 2.231E-5 10.9754156,-16.9144802,5.9390647,-10.4066045,-16.8590849,-3.7233164 C01 [X(C12H14N4O4S1)] -1.5961178 2.0017654 1.6114387 @ -0.000062516 0.000082443 -0.000051844 0.000029818 0.000005743 0.000031784 0.000030795 -0.000054515 0.000016929 0.000028366 0.000027983 0.000024431 -0.000036636 -0.000050923 0.000024161 0.000015510 0.000016339 -0.000007111 -0.000012522 -0.000029317 0.000018754 0.000006203 -0.000005933 -0.000007626 -0.000018727 -0.000006756 0.000024983 0.000056598 -0.000021158 -0.000001534 -0.000024827 0.000021622 -0.000003935 -0.000025546 0.000007318 -0.000015119 -0.000054102 0.000000989 -0.000011042 -0.000021556 0.000015331 0.000026986 0.000011179 -0.000005346 -0.000013702 0.000010530 -0.000008489 0.000001285 0.000014769 0.000017793 -0.000009394 0.000005296 -0.000009931 -0.000014736 0.000026134 0.000030804 -0.000009473 -0.000035929 -0.000020138 -0.000037543 0.000047472 0.000034369 -0.000037741 -0.000008355 -0.000019507 0.000014777 -0.000000747 0.000002472 -0.000004102 0.000000104 -0.000003808 0.000002179 -0.000000995 0.000004929 -0.000003607 0.000001457 -0.000005033 0.000000829 0.000003093 -0.000005526 -0.000001431 0.000001103 0.000001210 -0.000000365 0.000002191 -0.000002197 0.000001321 0.000007432 0.000002183 0.000002112 0.000006014 -0.000000822 0.000011621 0.000007973 -0.000000446 0.000012219 -0.000001876 -0.000011435 0.000003693 -0.000003502 -0.000003859 0.000003283 -0.000004202 -0.000006389 0.000008956 296.21779999999984 AuxInfo=1/0/N:20,21,15,16,11,12,17,14,10,13,18,19,8,7,9,6,2,3,4,5,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:35SO1O1OONN2NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7;s8;s11s14;s12s14;s13;s4s9s17;s5s7s9;s4;s5;s6;s11;s12;s15;s16;s17;s8;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005323 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H14N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.21779999999984 0 1 AuxInfo=1/0/N:20,21,15,16,11,12,17,14,10,13,18,19,8,7,9,6,2,3,4,5,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:35SO1O1OONN2NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7;s8;s11s14;s12s14;s13;s4s9s17;s5s7s9;s4;s5;s6;s11;s12;s15;s16;s17;s8;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5721.inp" -scrdir="/scratch/" chk=000005323-Freq.chk nprocshared=12 mem=21GB #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 000005323 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000156 0.000043 0.090372 0.029233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.773957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.9221786849 246 572 246 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.21779999999984 AuxInfo=1/0/N:20,21,15,16,11,12,17,14,10,13,18,19,8,7,9,6,2,3,4,5,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:35SO1O1OONN2NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7;s8;s11s14;s12s14;s13;s4s9s17;s5s7s9;s4;s5;s6;s11;s12;s15;s16;s17;s8;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629811 0.000000 1.620572 2.832141 0.000000 6.513249 7.375761 6.761587 0.000000 5.280695 6.839224 4.967564 4.656673 0.000000 1.873856 2.651779 2.905305 4.819643 4.715986 0.000000 3.165125 4.607416 3.291924 4.146631 2.355921 2.360631 0.000000 6.041627 6.736512 6.742576 10.241146 7.268423 6.821970 6.616953 0.000000 5.460686 6.734167 5.462922 2.361010 2.295899 4.176334 2.436985 8.550064 0.000000 1.856035 2.846405 2.836778 7.294820 5.230595 2.964658 3.511259 4.186595 5.901114 0.000000 2.810381 3.152887 4.104903 7.900499 6.247593 3.575446 4.490936 3.727015 6.727921 1.406752 0.000000 2.813327 4.063835 3.091424 7.684230 4.721098 3.906720 3.601993 3.727472 5.925281 1.405100 2.471758 0.000000 2.902002 3.986754 3.409447 3.653507 3.584902 1.391162 1.374920 7.226135 2.786974 3.717330 4.478645 4.275984 0.000000 4.653648 5.397638 5.400947 9.158757 6.364682 5.490308 5.429289 1.388090 7.519287 2.798506 2.461198 2.461009 5.967310 0.000000 4.117633 4.519902 5.230880 8.812563 6.744489 4.837762 5.352988 2.445270 7.484489 2.413744 1.404315 2.840292 5.557048 1.429967 0.000000 4.119485 5.193447 4.480749 8.626138 5.371773 5.089921 4.639829 2.445990 6.780664 2.412803 2.840286 1.404314 5.400143 1.429674 2.465932 0.000000 4.173891 4.999498 4.636145 2.386176 4.099420 2.437939 2.444103 8.451259 2.444845 5.083645 5.702833 5.674132 1.416361 7.241386 6.763634 6.744772 0.000000 5.281228 6.297940 5.505719 1.379631 3.525416 3.689157 2.767170 8.990195 1.357323 5.988932 6.682983 6.319316 2.398904 7.876988 7.593550 7.282582 1.416482 0.000000 4.506344 5.942992 4.430374 3.571122 1.379422 3.578596 1.356232 7.391153 1.362404 4.761486 5.706401 4.632067 2.314001 6.337061 6.418938 5.494827 2.721285 2.295884 0.000000 7.708243 8.706562 7.802938 1.481562 4.813162 6.112137 5.003964 10.998153 2.712838 8.355020 9.016804 8.556460 4.834962 10.006699 9.816198 9.403170 3.731636 2.436913 4.075044 0.000000 4.908462 6.531995 4.457304 5.972031 1.476511 4.874975 2.701088 6.277460 3.646270 4.552933 5.659615 3.718294 4.074887 5.416136 6.017988 4.254806 4.972976 4.726311 2.431247 6.260350 0.000000 2.394994 2.527156 3.478964 4.970168 5.627600 1.028225 3.294579 7.556101 4.792905 3.686075 4.077966 4.780280 2.101567 6.228176 5.402525 5.951677 2.651072 4.046611 4.408373 6.371671 5.874446 0.000000 2.925994 2.739514 4.436268 7.885567 6.876362 3.459915 4.891917 4.622325 7.024928 2.177742 1.094376 3.456078 4.563954 3.459932 2.181032 3.934184 5.642271 6.766652 6.148222 9.109705 6.456711 3.690059 0.000000 2.919090 4.356798 2.607132 7.487595 4.215878 4.027350 3.345483 4.628812 5.600192 2.168447 3.450972 1.093733 4.194354 3.463373 3.933445 2.187231 5.577458 6.108677 4.263083 8.280474 3.105501 4.942192 4.341012 0.000000 4.977526 5.125437 6.209437 9.448273 7.668587 5.559380 6.250488 2.687232 8.275383 3.410932 2.167507 3.936129 6.333609 2.191193 1.095857 3.459826 7.441101 8.301089 7.293713 10.475012 7.014325 5.999936 2.512515 5.029236 0.000000 4.980925 6.152870 5.065653 9.141656 5.421080 5.946498 5.145480 2.687539 7.123751 3.410298 3.936280 2.168297 6.090921 2.190433 3.459629 1.096067 7.413366 7.795082 5.808384 9.784370 4.141127 6.860223 5.030077 2.523709 4.366943 0.000000 4.543889 5.029575 5.153125 2.622635 5.188706 2.738939 3.443674 9.101521 3.421822 5.620233 6.087788 6.399816 2.212180 7.872240 7.224498 7.493457 1.090445 2.186803 3.811279 4.097178 6.040876 2.522745 5.831748 6.378443 7.805829 8.245112 0.000000 6.621235 7.136712 7.478071 10.758964 8.071168 7.321315 7.312619 1.016177 9.203070 4.789273 4.055105 4.555890 7.801472 2.100283 2.659037 3.372336 8.969882 9.556986 8.109560 11.551480 7.168287 7.972181 4.782479 5.523611 2.466904 3.701176 9.544184 0.000000 6.623225 7.454926 7.126935 10.651435 7.306660 7.441771 6.959997 1.016165 8.808938 4.789961 4.556130 4.056770 7.723540 2.100518 3.372042 2.660812 8.959980 9.384284 7.614699 11.305639 6.211659 8.244589 5.518761 4.792511 3.700954 2.468378 9.689830 1.742328 0.000000 8.541063 9.418858 8.688655 2.049091 5.912577 6.867803 5.993248 11.956414 3.783582 9.266379 9.864700 9.551988 5.672435 10.961952 10.693710 10.413648 4.435131 3.301923 5.141171 1.099525 7.357678 6.997575 9.872701 9.304246 11.301682 10.831998 4.566128 12.468552 12.299447 0.000000 7.776549 8.871806 7.640567 2.134044 4.530560 6.341772 5.011597 11.210095 2.683682 8.485914 9.295087 8.562801 5.017343 10.198507 10.113793 9.453518 4.064258 2.739364 3.971734 1.102513 5.970739 6.671299 9.466887 8.151128 10.858046 9.750961 4.550824 11.841161 11.448859 1.819027 0.000000 7.892460 8.971608 8.063808 2.133868 4.542512 6.325670 5.008620 10.555685 2.682613 8.296284 8.892312 8.411694 5.021542 9.666231 9.552673 9.115740 4.080570 2.743571 3.974785 1.102523 5.996432 6.694440 9.056263 8.198317 10.178360 9.445675 4.578519 11.086618 10.822869 1.819014 1.794254 0.000000 4.337925 5.961225 3.596789 6.185235 2.130152 4.573130 2.649298 6.484936 3.977391 4.239810 5.508263 3.422965 3.930974 5.494456 6.028637 4.218694 4.945935 4.896492 2.717357 6.612072 1.103804 5.541850 6.275724 2.569684 7.084065 4.166247 5.960202 7.406151 6.461463 7.689406 6.247677 6.521338 0.000000 4.592910 6.168016 4.456622 6.252978 2.130010 4.624208 2.695508 5.236499 4.021571 3.872257 4.829685 3.008950 4.008722 4.406981 5.041926 3.351013 5.037086 4.964978 2.756020 6.665606 1.103474 5.649262 5.685297 2.683907 6.006462 3.311627 6.065571 6.101767 5.215455 7.747719 6.544404 6.315040 1.799041 0.000000 5.943125 7.569810 5.381079 6.700965 2.046176 5.974355 3.772876 6.687972 4.340909 5.487604 6.568105 4.493775 5.142882 6.000320 6.778922 4.807916 5.955056 5.547776 3.298091 6.783216 1.099770 6.971739 7.426698 3.846077 7.761113 4.451570 7.036542 7.607357 6.459979 7.879397 6.401427 6.442469 1.818545 1.818269 0.000000 C12H14N4O4S 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 0 296.21779999999984 AuxInfo=1/0/N:20,21,15,16,11,12,17,14,10,13,18,19,8,7,9,6,2,3,4,5,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:35SO1O1OONN2NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7;s8;s11s14;s12s14;s13;s4s9s17;s5s7s9;s4;s5;s6;s11;s12;s15;s16;s17;s8;s8;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4366141 0.1618537 0.1392577 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= 12561 NPrTT= 64028 LenC2= 10690 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.06D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1381.48493408656 -1381.04850002094 0.436434065614 -1381.59473254878 -0.546232527838 -1381.93624364043 -0.341511091650 -1382.08127139499 -0.145027754562 -1382.13146240045 -0.050191005453 -1382.15773790761 -0.026275507165 -1382.16322828928 -0.005490381665 -1382.16367286326 -0.000444573986 -1382.16375193096 -0.000079067697 -1382.16375752856 -0.000005597605 -1382.16365902560 0.000098502961 -1382.16365750083 0.000001524772 -1382.16365967208 -0.000002171251 -1382.16365969081 -0.000000018733 -1382.16365985356 -0.000000162743 -1382.16365987327 -0.000000019711 -1382.16365987558 -0.000000002311 -1382.16365987568 -0.000000000096 -1382.16365987574 -0.000000000061 -1382.16365988 20 1.376665682481e+03 -6.882625212739e+03 2.304873691697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469257259. IVT= 205000 IEndB= 205000 NGot= 2818572288 MDV= 2356849518 LenX= 2356849518 LenY= 2356788561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062805. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.60D+02 1.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.79D+02 2.84D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.15D+00 1.39D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.42D-04 2.90D-03. 89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.06D-07 3.00D-05. 20 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.69D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.16D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.914 -20.855 210.821 -5.387 -14.888 152.136 453.693 -34.386 463.471 -17.810 -62.403 343.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571.600S 2017-04-14T05:22:35.000+02:00 -88.31098 -18.80252 -18.79961 -18.77069 -18.76480 -14.04403 -14.03787 -14.00333 -14.00000 -10.02334 -10.00679 -10.00117 -9.98391 -9.95558 -9.94482 -9.94354 -9.93933 -9.93786 -9.92977 -9.92953 -9.91533 -7.90106 -5.92079 -5.91961 -5.91823 -0.99603 -0.98431 -0.98196 -0.90558 -0.88487 -0.87195 -0.85639 -0.80513 -0.79879 -0.72250 -0.70878 -0.70726 -0.65670 -0.65547 -0.63365 -0.59558 -0.58903 -0.57019 -0.55744 -0.51386 -0.50524 -0.50296 -0.50049 -0.47072 -0.45548 -0.45167 -0.43394 -0.42940 -0.42431 -0.41989 -0.41834 -0.40878 -0.40505 -0.39332 -0.38518 -0.37970 -0.37543 -0.37352 -0.37012 -0.33380 -0.33136 -0.31675 -0.30785 -0.29915 -0.29509 -0.27303 -0.26042 -0.25494 -0.25259 -0.24404 -0.24203 -0.23940 -0.22877 -0.21509 -0.20692 -0.20170 -0.09898 -0.07096 -0.06176 -0.04425 -0.04381 -0.01579 0.00817 0.01483 0.03678 0.04356 0.04792 0.06784 0.08029 0.08202 0.08468 0.08720 0.10286 0.10578 0.12738 0.13300 0.14347 0.14476 0.15120 0.16454 0.16839 0.17456 0.18019 0.18150 0.19227 0.20174 0.20742 0.21169 0.21967 0.22328 0.23262 0.23806 0.25333 0.26361 0.26560 0.27034 0.27770 0.28129 0.28960 0.29534 0.30349 0.31332 0.31859 0.32193 0.32582 0.33292 0.34270 0.34827 0.35058 0.35427 0.35944 0.36466 0.36834 0.37593 0.38384 0.39250 0.40096 0.40469 0.41435 0.41850 0.42023 0.42933 0.43474 0.44335 0.45468 0.47149 0.48031 0.49006 0.50504 0.50637 0.51721 0.54388 0.54992 0.56722 0.57483 0.58757 0.59602 0.60237 0.60903 0.62226 0.64157 0.64287 0.65625 0.67758 0.68975 0.71111 0.71350 0.72521 0.74721 0.75321 0.76302 0.76972 0.77624 0.78642 0.80853 0.81537 0.82109 0.84577 0.85815 0.86578 0.86810 0.87621 0.88089 0.90014 0.90706 0.92184 0.94067 0.96484 0.98916 0.99193 1.01100 1.01883 1.02288 1.05244 1.05748 1.06305 1.09153 1.10344 1.11028 1.11995 1.16555 1.17937 1.18724 1.24222 1.26346 1.31057 1.33292 1.36173 1.38181 1.42898 1.44522 1.46581 1.49180 1.57718 1.74583 1.76462 5.06468 5.09050 5.14074 7.39312 22.25375 22.30916 22.43660 22.50257 22.50977 22.51930 22.52618 22.55392 22.60647 22.68593 22.68955 22.75454 31.46417 31.47838 31.53283 31.56075 41.43784 41.44673 41.52898 41.54276 191.63535 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 S O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.973020 -0.541672 -0.500792 -0.257480 -0.215045 -0.643466 -0.123401 -0.686109 -0.050471 -0.056465 -0.216181 -0.188312 0.365532 0.516404 -0.390896 -0.406050 -0.454775 0.220150 -0.005471 -0.508811 -0.509578 0.344311 0.277643 0.279643 0.232583 0.232634 0.255807 0.316624 0.316331 0.228755 0.243869 0.242412 0.241014 0.240757 0.227486 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 O O O O N N N N C C C C C C C C C C C C 0.973020 -0.541672 -0.500792 -0.257480 -0.215045 -0.299155 -0.123401 -0.053155 -0.050471 -0.056465 0.061462 0.091330 0.365532 0.516404 -0.158312 -0.173415 -0.198968 0.220150 -0.005471 0.206225 0.199679 0.00000 1.57270483e+00 -2.04242068e+00 -1.58317936e+00 2.77913585e+02 -2.08545392e+01 2.10820906e+02 -5.38667218e+00 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