Gaussian 09 GINC-KIMIK2074 CBGUSER 000298570 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.2563999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,6,7,12,14,13,15,4,5,10,11,8,9,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s5s6;s1s4;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9218.inp" -scrdir="/scratch/" chk=000298570.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 000298570 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 5 8 6 8 22 23 7 24 25 7 26 27 28 29 9 10 11 12 14 13 15 16 30 17 31 18 32 19 33 20 34 21 35 20 36 21 37 38 39 1.4514 1.4604 1.7692 1.7435 1.5344 1.4986 1.1124 1.1111 1.5232 1.1102 1.1083 1.5378 1.1107 1.1075 1.1119 1.1092 1.3399 1.4846 1.4908 1.4054 1.4024 1.4022 1.4029 1.3961 1.089 1.3977 1.0895 1.3983 1.0957 1.3973 1.0892 1.3996 1.0883 1.3986 1.0892 1.3976 1.0891 1.3989 1.089 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 6 6 8 8 22 1 1 1 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 1 1 4 8 8 10 9 9 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 5 8 5 8 8 8 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 4 9 9 10 11 11 12 14 14 13 15 15 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 20 36 36 21 37 37 18 38 38 19 39 39 118.7563 108.7001 109.6207 105.4633 107.9826 105.4882 111.3323 108.9142 110.7553 111.0484 110.0007 104.587 111.5514 110.2401 110.7467 109.8065 110.7842 103.4204 114.2191 109.0263 109.1875 109.4704 109.3477 105.2003 114.3206 109.4062 108.8629 108.9033 109.6048 105.3609 112.9391 123.1765 123.8779 124.882 122.1528 112.965 119.093 121.0482 119.835 119.6621 120.1662 120.1653 120.0018 119.9764 120.0198 119.7336 119.9885 120.2769 119.8481 120.3719 119.7449 119.744 119.974 120.2819 120.0919 119.8971 120.0106 120.1942 119.8039 120.0014 120.262 119.5509 120.1815 120.1783 119.8465 119.9751 119.9595 119.9738 120.0652 119.9838 120.01 120.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2 2 2 3 3 3 8 8 8 2 2 3 3 5 5 8 8 8 22 22 22 23 23 23 6 6 22 22 23 23 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 4 4 8 8 11 11 8 8 10 10 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 30 30 11 11 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 24 25 7 24 25 7 24 25 4 9 4 9 4 9 7 26 27 7 26 27 7 26 27 1 9 1 9 1 9 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 10 11 10 11 12 14 12 14 13 15 13 15 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 20 34 20 34 21 35 21 35 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 64.4937 -57.7768 -171.6175 -167.1457 70.5838 -43.2569 -53.0005 -175.271 70.8883 -109.4934 69.6043 119.7624 -61.1399 7.3779 -173.5244 -67.6551 55.1461 169.5811 169.5659 -67.6329 46.8021 55.0745 177.8757 -67.6892 48.6961 -130.3943 170.2409 -8.8495 -74.466 106.4436 41.2286 -81.1933 164.1518 163.7482 41.3262 -73.3286 -82.639 154.9391 40.2842 17.2642 139.9597 -105.2561 -105.2953 17.4002 132.1844 139.9407 -97.3637 17.4204 0.3258 -179.4801 179.3249 -0.481 -118.2074 63.5703 61.6141 -116.6082 -102.3076 78.6098 77.8653 -101.2172 -178.4254 2.0938 -0.1811 -179.6619 178.0248 -4.1347 -0.1844 177.6561 -179.348 0.2933 -0.2654 179.3759 179.1515 -0.7483 0.0735 -179.8262 0.4613 -179.3025 179.9418 0.1781 0.2425 179.9798 -179.3978 0.3395 0.2711 179.4095 -177.583 1.5553 0.1423 -179.7503 -179.9583 0.1492 -0.3754 -179.935 179.3881 -0.1715 -0.0279 179.7773 -179.7646 0.0406 0.0081 179.5673 -179.1248 0.4344 -0.1656 -179.9708 179.7268 -0.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12519 LenP2D= 39782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.71D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00545 0.00933 0.00954 0.01216 0.01400 0.01805 0.01841 0.02015 0.02078 0.02079 0.02086 0.02095 0.02104 0.02105 0.02109 0.02110 0.02113 0.02114 0.02115 0.02121 0.02125 0.02163 0.02212 0.02340 0.02583 0.03077 0.03568 0.04088 0.04484 0.04772 0.04863 0.05346 0.05594 0.05909 0.07670 0.08106 0.08378 0.08703 0.09401 0.10030 0.10166 0.10365 0.11237 0.12154 0.12952 0.15725 0.15995 0.15999 0.16000 0.16000 0.16002 0.16004 0.16009 0.16021 0.16144 0.17639 0.19445 0.21504 0.21982 0.21999 0.22020 0.22065 0.22374 0.23438 0.23518 0.24079 0.25031 0.25277 0.26267 0.27943 0.28303 0.29393 0.30541 0.31839 0.32423 0.32507 0.32531 0.32596 0.32710 0.32736 0.32827 0.33149 0.33385 0.34210 0.34810 0.34895 0.34910 0.34915 0.34931 0.34941 0.34978 0.34993 0.35031 0.35797 0.41489 0.41644 0.41683 0.41954 0.45152 0.45455 0.45501 0.45720 0.45885 0.45911 0.46112 0.47025 0.57187 0.63462 0.67520 0.93277 RFO step: Lambda=-2.10427612D-07. 1 2 0.00101083 0.00000071 0.00000043 0.00000011 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.09371 3.10900 3.69160 3.66255 2.95009 2.85569 2.08681 2.09834 2.88926 2.08103 2.08005 2.93016 2.08918 2.09205 2.09415 2.09190 2.58795 2.82534 2.84036 2.68732 2.68721 2.68701 2.68557 2.66329 2.07070 2.66635 2.06974 2.66563 2.07107 2.66813 2.07029 2.67444 2.07049 2.67412 2.07030 2.67023 2.06978 2.67194 2.07054 2.07087 2.07037 2.10602 1.84622 1.93982 1.86850 1.93106 1.72928 2.00990 1.91802 1.90000 1.90173 1.87729 1.84985 1.88721 1.77567 1.82962 1.99326 2.00693 1.94682 1.96717 1.91863 1.88702 1.90621 1.91797 1.86399 1.95901 1.89207 1.90157 1.93251 1.92327 1.85191 1.89621 2.10409 2.28115 2.17310 2.07856 2.03063 2.09079 2.11673 2.07475 2.09295 2.11952 2.07047 2.10549 2.08504 2.09248 2.10482 2.08188 2.09646 2.09967 2.09842 2.08509 2.10742 2.08146 2.09360 2.09621 2.09084 2.09614 2.09955 2.08899 2.09463 2.10205 2.08374 2.09739 2.09703 2.09036 2.09574 2.08788 2.09722 2.09808 2.08680 2.09805 2.09828 1.40508 -0.69936 -2.72911 -2.61137 1.56737 -0.46237 -0.60441 -2.70886 1.54458 -2.43859 0.75978 1.45540 -1.62941 -0.50264 2.69573 -0.66032 1.47061 -2.78385 -2.81556 -0.68463 1.34409 1.44881 -2.70344 -0.67472 1.21087 -1.99522 -2.90847 0.16862 -0.91060 2.16649 1.27076 -0.86934 -2.87736 -3.04978 1.09330 -0.91472 -0.76650 -2.90660 1.36856 -0.68380 1.43327 -2.80650 -2.82172 -0.70465 1.33877 1.42210 -2.74402 -0.70060 0.19170 -2.99715 -2.87891 0.21543 -2.42488 0.76310 0.76279 -2.33241 -2.29526 0.87019 0.80288 -2.31485 -3.12506 0.03691 -0.02874 3.13324 3.11564 -0.02235 0.02001 -3.11797 3.13931 0.00570 -0.02548 3.12410 3.13288 0.03166 0.01485 -3.08637 0.01893 -3.12051 3.14006 0.00061 0.01748 -3.12897 -3.13216 0.00457 -0.00156 3.13553 3.13646 -0.00964 0.00386 -3.12657 3.10480 -0.02563 -0.00005 3.13884 3.13939 -0.00491 0.00160 3.13163 -3.13511 -0.00508 -0.00860 3.13570 3.13754 -0.00135 -0.01221 3.14096 3.11819 -0.01184 -0.00005 0.00008 0.00006 -0.00005 0.00003 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00002 -0.00008 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00005 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00014 -0.00012 0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00043 -0.00007 -0.00030 0.00075 -0.00087 0.00134 -0.00027 -0.00156 -0.00124 0.00002 0.00034 0.00054 0.00059 -0.00093 -0.00088 -0.00003 0.00010 -0.00035 -0.00022 -0.00008 -0.00009 0.00024 0.00024 0.00020 0.00005 0.00016 0.00001 -0.00020 -0.00026 -0.00015 -0.00021 0.00024 0.00015 0.00011 0.00003 -0.00009 0.00001 0.00007 0.00017 -0.00003 0.00004 -0.00003 0.00004 0.00007 0.00010 0.00013 0.00016 -0.00002 -0.00015 0.00006 -0.00006 0.00000 0.00005 -0.00010 -0.00005 -0.00008 0.00004 -0.00015 -0.00003 0.00000 -0.00004 -0.00002 -0.00007 0.00000 0.00010 0.00073 -0.00058 -0.00005 -0.00004 -0.00004 0.00005 -0.00011 -0.00001 0.00003 -0.00015 0.00007 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00006 -0.00013 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 -0.00019 0.00070 0.00028 -0.00089 0.00029 -0.00002 0.00002 -0.00012 0.00007 0.00008 -0.00003 0.00000 -0.00026 -0.00018 0.00006 0.00014 0.00015 0.00015 0.00009 -0.00001 -0.00026 -0.00006 0.00008 0.00030 0.00007 0.00000 0.00003 -0.00041 0.00001 -0.00023 0.00055 -0.00034 0.00019 -0.00014 -0.00011 -0.00001 0.00002 -0.00002 -0.00020 0.00020 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00011 -0.00009 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00193 0.00199 0.00200 0.00187 0.00194 0.00194 0.00111 0.00118 0.00118 -0.00098 -0.00070 -0.00067 -0.00038 -0.00083 -0.00055 -0.00009 -0.00025 -0.00011 -0.00018 -0.00034 -0.00020 -0.00009 -0.00025 -0.00011 0.00040 0.00011 0.00046 0.00018 0.00051 0.00023 -0.00096 -0.00125 -0.00129 -0.00125 -0.00153 -0.00158 -0.00082 -0.00111 -0.00115 0.00008 0.00040 0.00017 0.00005 0.00036 0.00014 0.00013 0.00045 0.00022 0.00056 -0.00115 0.00091 -0.00080 -0.00125 -0.00090 0.00041 0.00077 0.00109 0.00100 -0.00047 -0.00056 0.00000 0.00007 -0.00035 -0.00028 -0.00007 -0.00001 0.00028 0.00035 0.00010 -0.00007 0.00018 0.00002 -0.00009 -0.00021 -0.00017 -0.00029 0.00021 0.00009 0.00014 0.00002 -0.00010 -0.00002 0.00007 0.00014 -0.00007 -0.00003 -0.00014 -0.00010 0.00007 0.00005 0.00020 0.00017 0.00000 -0.00011 0.00012 0.00001 -0.00001 0.00008 -0.00008 0.00001 -0.00007 0.00004 -0.00012 -0.00001 0.00002 -0.00007 0.00004 -0.00004 3.09371 3.10910 3.69233 3.66197 2.95004 2.85565 2.08677 2.09839 2.88915 2.08102 2.08008 2.93000 2.08925 2.09199 2.09417 2.09194 2.58795 2.82537 2.84035 2.68733 2.68719 2.68707 2.68544 2.66327 2.07069 2.66632 2.06974 2.66559 2.07110 2.66815 2.07030 2.67442 2.07048 2.67412 2.07029 2.67022 2.06978 2.67192 2.07053 2.07087 2.07036 2.10592 1.84603 1.94052 1.86879 1.93018 1.72957 2.00987 1.91804 1.89987 1.90180 1.87737 1.84982 1.88722 1.77541 1.82944 1.99332 2.00708 1.94697 1.96732 1.91872 1.88701 1.90595 1.91791 1.86407 1.95931 1.89214 1.90157 1.93254 1.92286 1.85191 1.89598 2.10464 2.28081 2.17329 2.07842 2.03052 2.09078 2.11675 2.07473 2.09275 2.11972 2.07048 2.10549 2.08504 2.09247 2.10484 2.08188 2.09644 2.09970 2.09840 2.08509 2.10741 2.08157 2.09350 2.09621 2.09082 2.09615 2.09953 2.08895 2.09469 2.10204 2.08373 2.09741 2.09707 2.09030 2.09576 2.08788 2.09723 2.09807 2.08678 2.09808 2.09826 1.40701 -0.69737 -2.72711 -2.60950 1.56931 -0.46044 -0.60330 -2.70768 1.54576 -2.43958 0.75908 1.45474 -1.62979 -0.50347 2.69519 -0.66042 1.47036 -2.78397 -2.81575 -0.68497 1.34389 1.44872 -2.70370 -0.67483 1.21127 -1.99511 -2.90801 0.16880 -0.91009 2.16672 1.26980 -0.87059 -2.87865 -3.05103 1.09176 -0.91630 -0.76732 -2.90771 1.36741 -0.68372 1.43367 -2.80633 -2.82167 -0.70429 1.33890 1.42223 -2.74357 -0.70038 0.19226 -2.99829 -2.87800 0.21462 -2.42613 0.76220 0.76321 -2.33164 -2.29417 0.87120 0.80240 -2.31541 -3.12507 0.03699 -0.02909 3.13296 3.11557 -0.02235 0.02030 -3.11762 3.13940 0.00563 -0.02530 3.12412 3.13279 0.03145 0.01468 -3.08666 0.01915 -3.12042 3.14019 0.00063 0.01739 -3.12900 -3.13209 0.00471 -0.00163 3.13550 3.13632 -0.00974 0.00393 -3.12652 3.10500 -0.02545 -0.00005 3.13873 3.13951 -0.00489 0.00160 3.13171 -3.13518 -0.00507 -0.00867 3.13574 3.13742 -0.00136 -0.01219 3.14089 3.11823 -0.01188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000021 0.004418 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.183277e-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 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 5 8 6 8 22 23 7 24 25 7 26 27 28 29 9 10 11 12 14 13 15 16 30 17 31 18 32 19 33 20 34 21 35 20 36 21 37 38 39 1.6371 1.6452 1.9535 1.9381 1.5611 1.5112 1.1043 1.1104 1.5289 1.1012 1.1007 1.5506 1.1055 1.1071 1.1082 1.107 1.3695 1.4951 1.5031 1.4221 1.422 1.4219 1.4211 1.4094 1.0958 1.411 1.0953 1.4106 1.096 1.4119 1.0955 1.4153 1.0957 1.4151 1.0956 1.413 1.0953 1.4139 1.0957 1.0959 1.0956 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 2 2 2 3 3 5 6 6 6 8 8 22 1 1 1 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 1 1 4 8 8 10 9 9 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 5 8 5 8 8 8 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 4 9 9 10 11 11 12 14 14 13 15 15 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 20 36 36 21 37 37 18 38 38 19 39 39 120.666 105.7807 111.1436 107.0573 110.6418 99.0805 115.1586 109.8944 108.8617 108.9612 107.5605 105.9884 108.1294 101.7385 104.8297 114.2055 114.9889 111.5445 112.7103 109.9293 108.118 109.2178 109.8915 106.7987 112.2431 108.4077 108.9522 110.7245 110.1953 106.1065 108.645 120.5554 130.7002 124.5095 119.0925 116.3466 119.7936 121.2797 118.8745 119.9175 121.4393 118.6294 120.6358 119.4638 119.8902 120.5972 119.2827 120.1185 120.3021 120.2308 119.4667 120.7462 119.2591 119.9543 120.1041 119.7961 120.0997 120.2954 119.6905 120.0135 120.4386 119.3892 120.1717 120.1511 119.7688 120.077 119.6268 120.1618 120.2112 119.565 120.2093 120.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 2 3 3 3 8 8 8 2 2 3 3 5 5 8 8 8 22 22 22 23 23 23 6 6 22 22 23 23 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 4 4 8 8 11 11 8 8 10 10 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 30 30 11 11 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 24 25 7 24 25 7 24 25 4 9 4 9 4 9 7 26 27 7 26 27 7 26 27 1 9 1 9 1 9 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2563999999998 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7.345629 4.399788 6.807739 4.800504 5.853697 4.440208 3.846583 4.902253 2.462674 4.975205 2.824528 6.178789 1.411914 6.278857 2.444607 7.265549 0.000000 5.239154 4.623400 5.479534 6.734068 7.125750 7.735779 7.534822 5.253243 4.338711 2.843955 5.164452 2.447463 5.169035 2.450709 6.335997 1.415252 6.337397 1.413026 7.316474 0.000000 7.063234 7.562037 7.904971 5.236985 7.811657 5.920925 7.020750 5.166473 4.351611 5.181597 2.848648 5.167799 2.451067 6.357973 2.449113 6.330288 1.415081 7.328026 1.413928 7.324797 0.000000 3.793856 5.005316 4.461785 1.104290 3.990399 2.197684 3.516690 2.141854 2.768591 4.221700 2.702784 5.248822 3.640753 4.910607 2.722737 6.578616 4.370267 6.311573 3.651297 7.035715 4.379578 0.000000 2.861619 4.397563 3.140602 1.110393 2.850089 2.188805 3.021297 2.128178 3.306886 4.487912 3.938094 5.763259 4.871072 4.724389 4.259780 6.938498 5.847873 6.105034 5.358218 7.088123 6.062333 1.768593 0.000000 2.429863 2.814900 3.271248 3.972031 1.101232 3.539919 2.220588 3.839188 4.992507 5.515818 6.187943 6.482206 7.443247 5.560855 6.363613 7.321674 8.613919 6.527716 7.703861 7.345649 8.733792 5.068528 3.922335 0.000000 2.475573 3.724305 2.827875 2.932340 1.100713 2.766431 2.229587 3.338492 4.686246 5.508727 5.728719 6.709174 6.875037 5.516725 5.943802 7.700283 7.980038 6.692908 7.199763 7.697416 8.127585 3.971183 2.488811 1.820586 0.000000 4.133669 4.892094 5.365446 2.199069 3.480442 1.105549 2.180601 3.053714 3.845005 5.218489 3.885927 5.950627 5.189530 6.121580 3.166035 7.303015 5.787097 7.444852 4.079080 7.964716 5.328631 2.416562 3.072152 4.363981 3.836719 0.000000 4.116858 5.269415 4.937691 2.176599 2.988295 1.107067 2.190428 3.487910 4.646911 5.993852 4.951007 7.005936 6.134189 6.564161 4.555515 8.297967 6.828062 7.931450 5.463007 8.710065 6.541290 2.626384 2.368936 3.943178 2.834834 1.776311 0.000000 2.866466 3.008106 4.409896 3.036127 2.153075 2.201921 1.108176 2.930797 3.807759 4.673035 4.573862 5.339992 5.980766 5.370416 4.317726 6.457988 6.933134 6.488004 5.564828 6.969003 6.763572 3.876432 3.699391 2.564065 3.104029 2.415777 3.086621 0.000000 3.811434 4.325054 5.006535 3.522428 2.159265 2.194268 1.106987 4.044532 5.183775 6.197529 5.856516 7.015261 7.235098 6.741871 5.469559 8.150069 8.100577 7.921437 6.576558 8.560271 7.820039 4.362435 3.856821 2.509483 2.685255 2.635316 2.417192 1.770346 0.000000 4.905220 4.465643 5.934506 5.174954 6.303592 5.868720 5.983201 3.937574 2.725964 2.180806 2.776628 1.095766 3.153292 3.441972 3.434990 2.173975 4.044734 3.916451 4.261587 3.439696 4.530206 5.203444 5.994652 6.787721 7.027612 5.650394 6.928663 5.246585 6.945638 0.000000 5.358776 5.870305 5.698652 4.640570 6.810233 5.949407 6.697626 3.868101 2.729481 2.800414 2.178271 3.153742 1.095261 3.465329 3.437064 4.040651 2.177463 4.279871 3.919757 4.533719 3.443528 4.190334 5.112578 7.627134 7.058830 5.936096 6.707464 6.474373 7.757826 3.315933 0.000000 2.789297 3.340294 2.419123 4.141768 4.671535 5.394799 5.401206 2.935489 2.770035 2.189194 4.038037 3.447231 4.384738 1.095961 5.281556 3.923211 5.781240 2.170682 6.490011 3.438726 6.704613 4.593146 4.087933 5.154818 4.865859 5.983804 6.129948 5.321955 6.467280 4.354695 3.826610 0.000000 4.532040 4.911680 5.832343 2.952461 4.819900 3.010861 3.781863 2.912098 2.760207 3.999463 2.177568 4.323396 3.436822 5.252791 1.095549 5.715868 3.916384 6.446622 2.176790 6.647337 3.440862 2.712439 4.055467 5.639352 5.369795 2.309182 3.905627 3.395536 4.525254 3.755322 4.340760 5.483360 0.000000 6.236663 5.423930 6.938132 7.263581 7.906527 8.050904 7.912745 5.841059 4.695754 3.449870 5.052213 2.172872 5.039233 3.922973 5.908056 1.095656 5.896343 3.439302 6.646917 2.181445 6.650555 7.414489 7.900399 8.162443 8.644068 7.982285 9.114743 7.135699 8.874904 2.499863 4.723899 5.018862 6.236555 0.000000 7.510519 8.036265 7.994494 6.092406 8.660145 7.174960 8.208435 5.745750 4.704352 5.079311 3.449860 5.048637 2.173106 5.941714 3.916929 5.901454 1.095555 6.672724 3.438780 6.663865 2.180282 5.283800 6.685741 9.567610 8.885244 6.847791 7.807133 7.985404 9.151970 4.732850 2.503213 6.309642 5.011882 6.242213 0.000000 4.750919 4.541427 4.329645 6.556921 6.673968 7.702833 7.475798 5.208226 4.709790 3.444797 5.827784 3.915945 5.873932 2.169282 7.128326 3.439785 7.184119 1.095280 8.240649 2.179900 8.271103 6.987233 6.562089 6.862830 6.995772 8.211373 8.513916 7.185149 8.499803 5.011711 5.080577 2.487229 7.394860 4.348279 7.493139 0.000000 6.945411 7.364860 8.092041 4.930445 7.200095 5.013905 6.066397 5.152031 4.723972 5.828798 3.451809 5.852319 3.920049 7.135985 2.174903 7.154872 3.439423 8.234531 1.095681 8.250639 2.180030 4.210948 5.918340 8.071669 7.612865 4.119299 5.586200 5.775041 6.634688 5.050966 5.015219 7.434824 2.503058 7.453841 4.347166 9.223304 0.000000 6.185484 5.463173 6.323731 7.812681 8.066949 8.801580 8.534921 6.329255 5.434560 3.939801 6.227347 3.440693 6.146805 3.443369 7.387641 2.182279 7.247081 2.180802 8.320944 1.095859 8.266705 8.125809 8.133123 8.202892 8.640870 9.037954 9.774868 7.946198 9.538361 4.344966 5.459341 4.341543 7.704840 2.515342 7.480079 2.514930 9.249299 0.000000 8.144715 8.640587 8.977594 6.213167 8.825769 6.815567 7.967779 6.238838 5.447187 6.244721 3.944240 6.145476 3.443803 7.410611 3.442634 7.239278 2.182413 8.333510 2.181515 8.266746 1.095592 5.298782 7.018015 9.758031 9.119962 6.151281 7.358822 7.721523 8.707146 5.455731 4.348667 7.764552 4.346763 7.465345 2.514346 9.272123 2.514544 9.165871 0.000000 0.3354627 0.2768591 0.1716788 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12443 LenP2D= 39426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.51D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.14828604818 -1243.13451911172 0.013766936455 -1243.58358892037 -0.449069808648 -1243.64852954407 -0.064940623697 -1243.75458955185 -0.106060007783 -1243.75854379115 -0.003954239297 -1243.75988469904 -0.001340907895 -1243.76013037488 -0.000245675834 -1243.76015068571 -0.000020310836 -1243.76015160670 -0.000000920986 -1243.76006241712 0.000089189581 -1243.76006819841 -0.000005781292 -1243.76006753707 0.000000661340 -1243.76006833256 -0.000000795494 -1243.76006834000 -0.000000007436 -1243.76006834048 -0.000000000483 -1243.76006834059 -0.000000000105 -1243.76006834060 -0.000000000007 -1243.76006834 18 1.240507214834e+03 -6.596245684622e+03 2.270892240731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. 1.82062314e+00 1.18993727e+00 -1.11535692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.072161069 0.059834349 -0.029070831 -0.077416726 -0.030510749 0.170984418 -0.071800884 -0.079373601 -0.143453948 0.016499760 0.006922747 -0.005935151 -0.002066523 0.067020688 -0.017800720 0.011072162 0.006393068 0.012034219 -0.006339651 0.017747511 0.013735466 0.057308803 0.014426823 -0.000763223 0.000321715 -0.020827039 0.002313642 -0.000709378 0.005674791 -0.000528736 -0.008708734 0.008102316 0.001368981 0.004983275 -0.000509026 0.004440535 -0.002661148 -0.002520281 -0.006205942 -0.003762142 0.003693115 -0.013438846 -0.001174627 0.002181508 0.005416491 0.000938493 -0.004417865 0.008385896 0.004393196 -0.003518026 -0.008696010 -0.004190770 -0.002663780 -0.007088246 0.005660024 0.001114274 0.009153510 -0.005690113 -0.009035825 0.000348717 0.010763813 -0.001853749 0.000981998 -0.006846352 -0.002137235 -0.000819662 -0.001289275 0.002470168 0.000340776 0.001353405 -0.012246985 0.003913231 0.003559597 -0.009967471 0.002215368 0.000348036 -0.001305901 -0.003341560 -0.000614694 -0.001021127 -0.000951423 0.001658269 -0.000999327 -0.003800527 -0.001696904 -0.002525208 -0.001451425 0.002637384 0.001040940 0.003154726 -0.002495354 -0.000582035 -0.003153608 0.001820392 -0.002405872 0.002358329 -0.002561836 0.001833446 0.003464587 0.000245526 -0.002713171 0.004270243 0.002207297 -0.001375515 -0.003608520 -0.002499965 -0.001317315 -0.003250729 0.002421956 0.000659655 0.003917538 -0.002599240 -0.004402595 0.000354251 0.004770144 -0.000885701 0.000206184 0.170984418 0.027660412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1243.85072176126 -1243.85071985807 0.000001903184 -1243.85071188256 0.000007975515 -1243.85072191474 -0.000010032181 -1243.85122644772 -0.000504532978 -1243.85122973881 -0.000003291098 -1243.85122446007 0.000005278747 -1243.85123076604 -0.000006305971 -1243.85123116011 -0.000000394074 -1243.85123117100 -0.000000010892 -1243.85123117253 -0.000000001526 -1243.85123117261 -0.000000000080 -1243.85123117260 0.000000000006 -1243.85123117261 -0.000000000003 -1243.85123117 14 1.238414913496e+03 -6.499379217854e+03 2.224013764011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.267953 -18.741621 -18.741131 -9.951677 -9.945838 -9.944877 -9.934740 -9.928047 -9.925672 -9.922126 -9.921728 -9.921424 -9.921176 -9.920634 -9.920163 -9.919297 -9.905995 -9.905885 -9.904902 -9.901796 -9.901040 -7.860224 -5.880066 -5.878379 -5.877080 -0.942001 -0.851000 -0.804173 -0.779738 -0.773082 -0.742619 -0.701017 -0.689232 -0.685383 -0.675206 -0.671951 -0.630231 -0.590211 -0.571258 -0.559338 -0.550752 -0.541800 -0.528631 -0.490735 -0.476080 -0.464471 -0.449807 -0.445344 -0.425335 -0.418773 -0.412782 -0.407195 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-0.63224 0.05515 0.68635 -0.00901 -0.01394 -0.02565 0.00654 -0.07924 0.08022 0.03667 -0.04137 -0.00464 0.00593 -0.09217 0.04927 0.01550 -0.00548 0.06631 0.00869 -0.03000 -0.03327 -0.01856 -0.00040 -0.04093 -0.00737 -0.00577 0.00163 0.00178 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74105 1.22734 0.97828 1.00491 1.12645 0.65519 1.79707 1.79778 1.79605 0.20966 0.20999 0.20815 0.69488 0.69925 0.69859 0.48660 0.52963 0.27998 1.13287 0.85892 0.97742 1.02332 1.13284 1.16573 0.95763 0.46021 0.47071 0.36972 1.13286 0.85895 0.97427 1.02494 1.18213 1.23541 0.84046 0.49296 0.52075 0.31091 1.17424 0.81415 0.71819 0.70036 0.92481 0.85806 0.89759 0.19693 0.11165 0.15555 1.17441 0.81402 0.73025 0.73912 0.93996 0.74420 0.93384 0.17980 0.09804 0.19749 1.17432 0.81424 0.72443 0.62185 0.87676 0.88524 0.88519 0.12861 0.14023 0.13545 1.17427 0.81426 0.72311 0.61800 0.84592 0.93332 0.88850 0.03457 0.24931 0.13040 1.17452 0.81367 0.73865 0.64137 0.74646 0.92800 0.84425 0.00877 0.01790 0.24318 1.17439 0.81374 0.75479 0.43557 0.89611 0.91990 0.76884 -0.17321 -0.07604 0.20964 1.17434 0.81382 0.74861 0.48077 0.85476 0.86631 0.88259 0.01583 -0.01815 -0.12072 1.17437 0.81382 0.74934 0.49640 0.88608 0.86912 0.83978 -0.10216 -0.01348 0.01275 1.17439 0.81397 0.75337 0.55864 0.85720 0.87965 0.87224 0.18359 0.08772 0.19760 1.17440 0.81396 0.75370 0.56508 0.91986 0.85541 0.83163 0.05499 0.18674 0.23354 1.17440 0.81392 0.75413 0.57903 0.82070 0.90174 0.88539 0.13275 0.13320 0.19798 1.17439 0.81395 0.75225 0.55581 0.91854 0.85506 0.83706 0.07219 0.22718 0.19279 1.17441 0.81413 0.75467 0.52786 0.83918 0.89102 0.87716 0.09204 0.12206 0.13620 1.17441 0.81413 0.75541 0.52864 0.91390 0.86279 0.82805 0.02861 0.16954 0.14751 1.17441 0.81413 0.75597 0.52872 0.84726 0.88154 0.87759 0.19506 0.02837 0.12395 1.17441 0.81413 0.75429 0.52908 0.91300 0.85620 0.83731 0.03304 0.13430 0.18835 1.17443 0.81414 0.75679 0.54135 0.83923 0.89875 0.85919 0.15729 0.15077 0.04793 1.17443 0.81415 0.75585 0.54318 0.93345 0.84557 0.82026 0.14638 0.09062 0.11805 0.50803 0.22757 0.50890 0.23207 0.50545 0.20367 0.50646 0.23560 0.51545 0.26521 0.51412 0.26647 0.50805 0.23353 0.50973 0.25741 0.51573 0.23807 0.51399 0.22467 0.50961 0.20402 0.51688 0.23934 0.51615 0.25828 0.51538 0.25256 0.51550 0.25173 0.51577 0.25312 0.51584 0.25518 0.51537 0.25112 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 S O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.859164 -0.549376 -0.573640 -0.551530 -0.551126 -0.386330 -0.411655 -0.156770 0.276285 0.301828 0.273970 -0.378378 -0.389320 -0.393234 -0.399223 -0.228734 -0.223003 -0.226997 -0.234123 -0.239866 -0.241936 0.264406 0.259029 0.290879 0.257935 0.219345 0.219416 0.258428 0.232860 0.246197 0.261340 0.286370 0.243788 0.225567 0.232066 0.232773 0.231110 0.228981 0.233505 0.00000 2.21232700e+00 8.59243112e-01 5.78970008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6232 2.1840 1.4716 6.2093 -137.4200 -104.8271 -135.4951 1.1205 -0.2147 4.9373 -11.5059 21.0869 -9.5810 1.1205 -0.2147 4.9373 167.1820 -24.5913 27.4050 -20.5345 -46.4854 18.1986 44.1615 -30.7265 15.0470 -5.4555 -3991.2180 -3570.3286 -768.6845 142.0961 -209.7322 163.6687 -31.6776 -294.0182 25.1825 -1200.7602 -867.9698 -749.8683 103.3182 -114.2664 106.7740 0 -1243.8512312 3.41E-9 3.499E-5 -8.5543878,15.6776265,-7.1232387,0.8330774,-0.1595919,3.6707521 C01 [X(C18H18O2S1)] 2.212327 0.8592431 0.57897 @ 0.000091180 -0.000022759 0.000093130 0.000009334 0.000038954 -0.000041783 -0.000017211 -0.000013749 -0.000074756 0.000050035 -0.000072168 0.000005743 -0.000014661 0.000098806 0.000106539 -0.000062017 0.000036114 -0.000030023 0.000028894 -0.000063059 -0.000052640 -0.000129130 -0.000034093 -0.000002739 0.000065742 0.000026751 0.000074109 -0.000020896 -0.000030787 -0.000049887 -0.000003272 0.000102316 0.000058695 0.000010435 -0.000022329 -0.000002759 0.000041162 -0.000039432 -0.000039813 0.000007277 -0.000025201 0.000015218 -0.000045404 -0.000043598 -0.000050536 -0.000005027 0.000013916 -0.000007570 -0.000026478 -0.000016723 -0.000008414 -0.000010001 0.000003244 0.000000480 0.000030251 -0.000023274 -0.000009194 0.000004027 0.000011756 -0.000005118 -0.000002736 0.000011661 0.000012103 -0.000016025 0.000003885 -0.000002513 -0.000000483 0.000030549 -0.000017125 0.000004092 -0.000031596 0.000002357 0.000004049 0.000018401 -0.000008122 0.000001723 -0.000003010 0.000047735 -0.000016497 -0.000011208 0.000019800 -0.000005967 0.000009716 0.000020112 0.000048676 0.000032101 -0.000011540 -0.000006364 -0.000007133 -0.000007111 -0.000002821 0.000003857 0.000000876 0.000003547 0.000006578 -0.000008166 0.000011550 0.000007901 0.000002857 -0.000004294 0.000001468 -0.000006005 -0.000007113 -0.000000223 -0.000009618 0.000000104 0.000007175 -0.000005040 -0.000009433 -0.000005613 0.000002643 -0.000003025 0.000002848 -0.000007817 -0.000003222 -0.000002044 -0.000004108 280.2563999999998 AuxInfo=1/0/N:20,21,16,18,17,19,6,7,12,14,13,15,4,5,10,11,8,9,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s5s6;s1s4;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000298570 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2563999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,6,7,12,14,13,15,4,5,10,11,8,9,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s5s6;s1s4;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10152.inp" -scrdir="/scratch/" chk=000298570-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 000298570 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000240 0.000055 0.044696 0.017292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.925835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1793.0993133604 254 588 254 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 280.2563999999998 AuxInfo=1/0/N:20,21,16,18,17,19,6,7,12,14,13,15,4,5,10,11,8,9,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s5s6;s1s4;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637122 0.000000 1.645215 2.852080 0.000000 2.812957 4.097366 3.594494 0.000000 1.953509 2.869820 2.899724 2.894993 0.000000 3.369014 4.375424 4.452278 1.561119 2.556698 0.000000 2.830650 3.478600 4.123971 2.590452 1.528928 1.550572 0.000000 1.938137 2.953906 2.951485 1.511168 2.961023 2.593560 2.945959 0.000000 2.886269 3.392786 3.782294 2.618814 4.228025 3.700643 4.099911 1.369484 0.000000 3.243137 3.239514 3.912220 3.976062 4.975608 5.024380 5.115026 2.535912 1.495105 0.000000 4.286038 4.794076 5.162368 3.101528 5.330207 4.085696 4.862503 2.477167 1.503057 2.547382 0.000000 4.410585 3.975768 5.228304 5.103445 6.042172 5.967097 5.992718 3.709789 2.523983 1.422071 3.027156 0.000000 5.356089 5.876076 5.947073 4.220007 6.577411 5.369242 6.228567 3.631713 2.532360 3.047942 1.421902 3.320418 0.000000 3.196756 3.284658 3.279781 4.532970 5.129881 5.699838 5.661963 3.134341 2.542680 1.422010 3.736754 2.448960 4.029859 0.000000 4.903910 5.360565 6.013638 3.240559 5.491296 3.730099 4.639939 3.082305 2.550909 3.731128 1.421141 4.005548 2.444970 5.004006 0.000000 5.274158 4.599026 5.883625 6.378979 7.024956 7.261671 7.143578 4.925077 3.822661 2.459910 4.382688 1.409352 4.442473 2.827334 5.391894 0.000000 6.655438 7.176088 7.286724 5.156946 7.706365 6.155435 7.174768 4.833660 3.832399 4.405777 2.460693 4.447364 1.410970 5.419948 2.821380 5.491480 0.000000 4.316541 4.023924 4.253088 5.933834 6.263912 7.046503 6.873399 4.508941 3.833465 2.456836 4.895789 2.820685 4.988120 1.410591 6.167094 2.444742 6.297532 0.000000 6.300486 6.760567 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4.992507 5.515818 6.187943 6.482206 7.443247 5.560855 6.363614 7.321674 8.613919 6.527716 7.703861 7.345649 8.733792 5.068529 3.922335 0.000000 2.475573 3.724305 2.827875 2.932340 1.100713 2.766432 2.229587 3.338491 4.686245 5.508727 5.728719 6.709174 6.875036 5.516724 5.943802 7.700283 7.980038 6.692907 7.199763 7.697416 8.127585 3.971183 2.488810 1.820587 0.000000 4.133669 4.892094 5.365446 2.199068 3.480442 1.105548 2.180602 3.053714 3.845004 5.218489 3.885926 5.950627 5.189529 6.121579 3.166034 7.303015 5.787096 7.444851 4.079080 7.964716 5.328630 2.416561 3.072152 4.363981 3.836719 0.000000 4.116858 5.269416 4.937692 2.176599 2.988295 1.107067 2.190428 3.487910 4.646911 5.993852 4.951007 7.005936 6.134188 6.564160 4.555516 8.297968 6.828061 7.931450 5.463007 8.710065 6.541290 2.626384 2.368935 3.943179 2.834835 1.776312 0.000000 2.866466 3.008106 4.409896 3.036127 2.153075 2.201921 1.108176 2.930797 3.807759 4.673035 4.573862 5.339993 5.980766 5.370416 4.317727 6.457988 6.933133 6.488004 5.564828 6.969003 6.763572 3.876432 3.699390 2.564065 3.104029 2.415777 3.086621 0.000000 3.811434 4.325054 5.006535 3.522427 2.159264 2.194268 1.106986 4.044532 5.183774 6.197529 5.856515 7.015261 7.235097 6.741870 5.469559 8.150068 8.100576 7.921436 6.576557 8.560271 7.820039 4.362435 3.856820 2.509483 2.685256 2.635316 2.417193 1.770345 0.000000 4.905220 4.465643 5.934506 5.174954 6.303592 5.868720 5.983201 3.937574 2.725963 2.180806 2.776628 1.095766 3.153291 3.441972 3.434990 2.173975 4.044733 3.916450 4.261587 3.439697 4.530206 5.203444 5.994652 6.787722 7.027612 5.650394 6.928663 5.246585 6.945638 0.000000 5.358776 5.870305 5.698652 4.640570 6.810233 5.949407 6.697627 3.868101 2.729481 2.800414 2.178271 3.153742 1.095260 3.465329 3.437064 4.040651 2.177462 4.279870 3.919757 4.533719 3.443527 4.190335 5.112579 7.627134 7.058830 5.936096 6.707465 6.474373 7.757826 3.315933 0.000000 2.789297 3.340295 2.419123 4.141769 4.671535 5.394800 5.401206 2.935489 2.770035 2.189194 4.038037 3.447231 4.384738 1.095960 5.281556 3.923211 5.781239 2.170682 6.490011 3.438726 6.704613 4.593147 4.087933 5.154818 4.865859 5.983804 6.129949 5.321956 6.467280 4.354694 3.826610 0.000000 4.532039 4.911680 5.832343 2.952460 4.819900 3.010861 3.781864 2.912098 2.760206 3.999463 2.177568 4.323396 3.436821 5.252790 1.095549 5.715869 3.916384 6.446621 2.176789 6.647337 3.440862 2.712438 4.055467 5.639352 5.369794 2.309181 3.905626 3.395536 4.525253 3.755322 4.340760 5.483359 0.000000 6.236663 5.423930 6.938132 7.263581 7.906527 8.050904 7.912745 5.841059 4.695753 3.449870 5.052213 2.172872 5.039233 3.922973 5.908056 1.095656 5.896343 3.439302 6.646917 2.181446 6.650554 7.414489 7.900398 8.162443 8.644067 7.982284 9.114743 7.135699 8.874903 2.499863 4.723899 5.018862 6.236555 0.000000 7.510519 8.036266 7.994494 6.092407 8.660145 7.174960 8.208436 5.745751 4.704353 5.079312 3.449861 5.048638 2.173106 5.941715 3.916929 5.901454 1.095556 6.672724 3.438780 6.663865 2.180281 5.283800 6.685742 9.567611 8.885244 6.847791 7.807134 7.985405 9.151970 4.732850 2.503213 6.309642 5.011882 6.242213 0.000000 4.750918 4.541427 4.329645 6.556921 6.673968 7.702833 7.475798 5.208225 4.709790 3.444797 5.827784 3.915945 5.873932 2.169282 7.128325 3.439785 7.184119 1.095280 8.240649 2.179899 8.271102 6.987234 6.562089 6.862830 6.995771 8.211373 8.513915 7.185149 8.499802 5.011710 5.080577 2.487229 7.394860 4.348279 7.493139 0.000000 6.945411 7.364859 8.092041 4.930444 7.200094 5.013905 6.066397 5.152031 4.723972 5.828797 3.451808 5.852319 3.920048 7.135985 2.174902 7.154872 3.439422 8.234529 1.095680 8.250639 2.180030 4.210947 5.918340 8.071669 7.612865 4.119299 5.586199 5.775041 6.634688 5.050966 5.015218 7.434823 2.503058 7.453840 4.347166 9.223303 0.000000 6.185483 5.463174 6.323731 7.812682 8.066949 8.801580 8.534922 6.329255 5.434560 3.939801 6.227347 3.440693 6.146806 3.443369 7.387641 2.182279 7.247081 2.180803 8.320945 1.095859 8.266705 8.125809 8.133123 8.202891 8.640869 9.037953 9.774868 7.946198 9.538360 4.344966 5.459341 4.341543 7.704840 2.515343 7.480079 2.514929 9.249298 0.000000 8.144714 8.640587 8.977594 6.213167 8.825768 6.815566 7.967779 6.238838 5.447187 6.244721 3.944240 6.145476 3.443803 7.410610 3.442634 7.239278 2.182413 8.333509 2.181515 8.266747 1.095592 5.298782 7.018015 9.758031 9.119962 6.151280 7.358821 7.721522 8.707145 5.455731 4.348666 7.764552 4.346763 7.465345 2.514346 9.272123 2.514543 9.165871 0.000000 C18H18O2S 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 0 280.2563999999998 AuxInfo=1/0/N:20,21,16,18,17,19,6,7,12,14,13,15,4,5,10,11,8,9,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s5s6;s1s4;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3354627 0.2768591 0.1716788 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= 13861 NPrTT= 69872 LenC2= 12443 LenP2D= 39426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.51D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.20857391049 -1242.60962903924 0.598944871254 -1243.31177298691 -0.702143947668 -1243.50657286640 -0.194799879497 -1243.70428967495 -0.197716808549 -1243.80523536308 -0.100945688123 -1243.84720872858 -0.041973365509 -1243.84963597723 -0.002427248642 -1243.85090062206 -0.001264644829 -1243.85097114421 -0.000070522157 -1243.85098357414 -0.000012429925 -1243.85111035890 -0.000126784758 -1243.85111238972 -0.000002030823 -1243.85110987716 0.000002512555 -1243.85111560994 -0.000005732776 -1243.85111580393 -0.000000193990 -1243.85111583434 -0.000000030407 -1243.85111583607 -0.000000001736 -1243.85111583637 -0.000000000301 -1243.85111583640 -0.000000000027 -1243.85111583641 -0.000000000007 -1243.85111584 21 1.238415591580e+03 -6.499380211945e+03 2.224014191169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 820000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.50D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.38D+02 4.82D+00. 117 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.52D-01 1.16D-01. 117 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.85D-04 1.46D-03. 86 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.10D-08 2.28D-05. 10 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.67D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.91D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.124 -0.052 264.729 -9.461 -9.452 158.051 480.567 3.569 504.951 -48.399 -24.073 376.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5909.900S 2018-04-19T01:17:44.000+02:00 -88.26796 -18.74161 -18.74113 -9.95166 -9.94584 -9.94487 -9.93474 -9.92803 -9.92567 -9.92213 -9.92172 -9.92142 -9.92117 -9.92062 -9.92016 -9.91930 -9.90598 -9.90587 -9.90489 -9.90178 -9.90102 -7.86023 -5.88007 -5.87838 -5.87708 -0.94200 -0.85100 -0.80417 -0.77973 -0.77307 -0.74261 -0.70102 -0.68924 -0.68538 -0.67520 -0.67195 -0.63023 -0.59021 -0.57126 -0.55934 -0.55075 -0.54180 -0.52863 -0.49073 -0.47606 -0.46446 -0.44980 -0.44534 -0.42533 -0.41877 -0.41278 -0.40719 -0.40090 -0.39729 -0.38789 -0.38707 -0.38320 -0.37710 -0.37097 -0.36618 -0.35820 -0.34193 -0.33622 -0.32576 -0.32232 -0.31767 -0.31587 -0.31001 -0.30039 -0.29840 -0.26867 -0.24241 -0.23904 -0.23010 -0.22338 -0.21879 -0.21669 -0.21027 -0.20276 -0.08718 -0.06177 -0.05408 -0.04944 -0.03478 -0.01605 -0.00559 0.00155 0.04094 0.06598 0.07782 0.08358 0.08804 0.09888 0.10058 0.10740 0.10973 0.11818 0.12740 0.12923 0.13239 0.13320 0.13621 0.14155 0.14410 0.15045 0.15745 0.16508 0.17768 0.18379 0.19494 0.19781 0.19990 0.20907 0.21528 0.22222 0.22685 0.23267 0.23897 0.24553 0.25179 0.25496 0.26179 0.26406 0.27585 0.28026 0.28352 0.29011 0.29156 0.30290 0.31126 0.31781 0.32489 0.33134 0.33619 0.34681 0.34973 0.35179 0.35797 0.36041 0.37159 0.37385 0.37817 0.38420 0.38867 0.39104 0.39977 0.40470 0.40964 0.41238 0.41718 0.42003 0.42441 0.43320 0.44088 0.44645 0.44855 0.46068 0.46743 0.47593 0.49632 0.50075 0.51005 0.52220 0.53728 0.54899 0.55456 0.57649 0.58065 0.59302 0.60387 0.60672 0.62036 0.62728 0.62741 0.63689 0.64287 0.64753 0.66628 0.67740 0.68801 0.70234 0.71898 0.73844 0.75875 0.78739 0.80039 0.80939 0.81753 0.84500 0.86245 0.87668 0.89613 0.90775 0.91522 0.91759 0.91816 0.94405 0.94742 0.95572 0.97847 0.98286 0.99379 0.99949 1.02706 1.04161 1.05381 1.06818 1.08505 1.09950 1.12808 1.13090 1.13672 1.15414 1.16646 1.17820 1.19044 1.21190 1.21740 1.23945 1.28162 1.28516 1.28760 1.36790 1.39006 1.46296 1.48343 1.51130 1.51784 1.52376 5.12863 5.16022 5.23574 7.44407 22.28155 22.41581 22.47231 22.50994 22.54302 22.55986 22.57664 22.59116 22.60753 22.61296 22.64879 22.66125 22.66943 22.67970 22.68851 22.75780 22.77241 22.78395 41.44961 41.45556 191.69292 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 S O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.859099 -0.549442 -0.573662 -0.551465 -0.550896 -0.386258 -0.411972 -0.156632 0.276309 0.301856 0.274163 -0.378289 -0.389401 -0.393243 -0.399332 -0.228728 -0.222993 -0.227061 -0.234108 -0.239862 -0.241903 0.264353 0.258965 0.290859 0.257898 0.219313 0.219382 0.258503 0.232893 0.246196 0.261376 0.286290 0.243810 0.225558 0.232061 0.232773 0.231127 0.228974 0.233489 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 C C C C C C C C C C C C C C C C C C 0.859099 -0.549442 -0.573662 -0.028147 -0.002140 0.052437 0.079424 -0.156632 0.276309 0.301856 0.274163 -0.132093 -0.128025 -0.106954 -0.155522 -0.003170 0.009069 0.005712 -0.002981 -0.010888 -0.008414 0.00000 -1.40927364e+00 -1.98355309e+00 2.17284840e-01 2.64124123e+02 -5.18315798e-02 2.64729125e+02 -9.46091607e+00 -9.45224182e+00 1.58050821e+02 -13.3822 -11.5134 -4.0727 -0.0016 -0.0015 -0.0011 32.0507 34.9168 46.3187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8289 34.6920 46.2322 60.1412 70.1582 73.4133 99.6418 149.7596 155.7127 181.4417 203.1234 227.7210 242.2902 254.9862 276.3338 298.7180 322.9936 345.8474 381.4448 400.3951 405.2952 408.2004 423.1808 460.4871 479.5712 543.0602 564.0788 605.5715 612.7793 617.4873 632.1588 670.0958 698.5796 702.7950 709.4873 760.3729 777.2312 783.6652 791.3736 820.1718 852.6855 857.2032 875.1373 898.1973 910.2585 925.1930 929.8674 940.5593 965.9421 979.4582 980.7986 988.5369 989.8079 999.1460 999.9979 1022.4844 1030.5120 1030.7562 1055.8901 1081.5222 1089.9794 1101.6990 1123.4859 1166.9423 1173.5692 1174.3143 1180.8825 1189.8800 1201.2312 1218.1725 1239.9083 1264.4354 1281.9479 1307.9079 1316.2658 1329.6494 1336.4897 1352.1431 1372.6138 1377.7793 1422.4898 1431.3768 1434.9854 1455.2048 1461.0039 1473.8540 1477.3084 1483.3708 1580.2241 1581.4885 1603.9051 1607.4997 1615.8968 2963.0665 2984.3207 2993.9035 3032.5454 3048.5005 3053.3768 3060.2426 3124.5329 3126.2672 3128.7530 3133.6796 3139.2415 3143.8961 3145.5530 3151.3577 3153.6036 3165.8109 3167.2768 3.9808 4.6285 5.2732 4.5940 4.5327 4.3691 3.9843 5.6281 7.8063 5.4944 2.9129 4.7602 5.0996 3.1049 4.7596 4.2781 2.5934 4.8626 5.8238 3.9027 3.8085 2.9897 3.3269 3.4714 4.2036 5.1779 3.3420 4.2858 6.0963 5.4329 5.0104 5.5509 1.9047 2.1358 1.8970 1.7138 2.1697 9.0194 1.9179 2.7110 1.2683 1.2480 2.6385 3.6533 3.4358 1.5547 1.5165 1.9188 2.1573 1.4841 1.4542 4.1766 5.3067 1.3504 1.3684 2.3010 1.7846 2.0823 2.0563 1.6008 1.6336 1.7791 1.6230 1.3563 1.0543 1.0697 2.4235 1.1143 1.1274 1.4709 1.2616 1.2452 3.0491 1.2938 1.3794 1.4011 1.4021 1.4282 6.4353 6.9418 1.1060 2.2186 2.2998 1.0819 1.0738 1.1147 2.1076 2.2496 5.8737 5.7639 6.4727 6.2701 8.1834 1.0668 1.0598 1.0636 1.0961 1.0893 1.0686 1.0977 1.0854 1.0848 1.0892 1.0876 1.0922 1.1107 1.0922 1.0962 1.0964 1.1016 1.1015 0.0024 0.0033 0.0066 0.0098 0.0131 0.0139 0.0233 0.0744 0.1115 0.1066 0.0708 0.1454 0.1764 0.1189 0.2141 0.2249 0.1594 0.3427 0.4993 0.3686 0.3686 0.2935 0.3510 0.4337 0.5696 0.8997 0.6265 0.9260 1.3487 1.2205 1.1797 1.4685 0.5477 0.6215 0.5626 0.5838 0.7722 3.2636 0.7077 1.0745 0.5433 0.5403 1.1906 1.7365 1.6773 0.7841 0.7726 1.0001 1.1859 0.8388 0.8242 2.4047 3.0632 0.7943 0.8062 1.4174 1.1166 1.3035 1.3508 1.1032 1.1435 1.2722 1.2070 1.0882 0.8555 0.8691 1.9911 0.9295 0.9585 1.2860 1.1428 1.1729 2.9523 1.3040 1.4081 1.4594 1.4756 1.5384 7.1436 7.7639 1.3186 2.6781 2.7902 1.3498 1.3504 1.4267 2.7100 2.9165 8.6418 8.4938 9.8106 9.5461 12.5896 5.5183 5.5612 5.6170 5.9389 5.9643 5.8699 6.0566 6.2431 6.2465 6.2822 6.2924 6.3416 6.4680 6.3675 6.4143 6.4246 6.5047 6.5106 0.1245 1.7410 5.1233 0.1841 0.2959 0.6162 1.0702 2.7456 3.8763 0.8687 1.5652 0.7568 3.8202 1.1703 14.5713 2.6427 6.4753 39.2226 8.8721 7.9019 4.3418 1.0627 2.6379 3.1090 3.0443 61.1784 12.9277 6.1047 1.2768 2.8893 7.0291 10.7092 31.4956 48.2848 45.5831 44.5501 36.3883 70.5580 10.3017 2.2592 2.9069 1.9752 24.1906 2.5181 50.3082 9.7079 1.0190 7.6061 11.6370 1.4007 0.4752 1.7914 1.0699 0.1572 0.9870 9.1709 4.7734 9.2300 3.1968 8.3292 7.9824 2.0954 4.2929 1.7997 0.0804 0.2261 0.6836 1.7166 1.9563 8.4723 11.7679 4.5942 17.3737 2.0366 2.5532 2.5078 1.7479 0.5481 1.0337 0.1128 10.6864 10.9479 10.8002 6.2061 27.4042 11.5924 9.3231 9.1310 2.2069 1.7020 2.3003 7.6353 12.7142 8.0478 16.8047 47.9382 15.3677 13.5733 5.0260 41.1448 0.5105 1.6027 3.1291 1.0839 9.8382 2.2515 16.2358 25.2416 28.5988 34.1204 22.0646 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 0.04 -0.09 0.04 0.03 0.01 0.02 0.05 0.05 0.00 -0.02 0.00 0.05 0.08 0.06 -0.01 -0.03 -0.01 0.02 0.03 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.01 -0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.06 -0.06 0.09 0.14 -0.07 -0.05 -0.11 0.01 -0.11 -0.14 0.15 0.00 0.04 -0.07 0.11 0.14 -0.05 -0.05 -0.14 0.01 -0.10 -0.14 0.06 -0.03 -0.06 -0.04 0.02 0.00 0.06 -0.02 -0.05 0.06 0.03 -0.01 -0.04 0.08 0.13 0.06 0.07 0.10 0.05 -0.07 -0.07 0.12 0.03 -0.04 -0.07 0.00 0.01 -0.01 0.04 0.06 0.18 0.01 0.14 -0.08 0.17 0.24 -0.15 -0.08 -0.16 0.04 -0.20 -0.23 0.23 0.01 0.10 -0.10 0.21 0.25 -0.11 -0.06 -0.21 0.03 -0.17 -0.25 0.08 -0.02 -0.08 -0.04 0.03 0.00 0.00 0.00 0.07 -0.07 -0.06 0.11 0.11 0.05 0.13 0.00 0.07 -0.15 -0.04 -0.04 0.06 -0.04 -0.03 -0.23 -0.12 -0.09 -0.09 0.00 0.03 -0.05 0.00 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