Gaussian 09 GINC-KIMIK2026 CBGUSER 000243231 EM64L-G09RevD.01 21-Jan-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 352.2130999999997 0 1 AuxInfo=1/0/N:27,25,26,23,24,13,14,22,16,17,19,20,18,9,21,10,12,11,15,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(9,10)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:39OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1;s1;s7s11;s9;s9;s2s9;s10s13;s10s14;s15;s11;s12;s8s20;s19s21;s18;s18;s23;s24;s25s26;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11130.inp" -scrdir="/scratch/" chk=000243231.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243231 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 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 10 11 15 7 7 8 8 12 21 13 14 15 16 17 12 19 20 16 28 17 29 18 30 31 23 24 22 32 21 33 22 34 25 35 26 36 27 37 27 38 39 1.4196 1.3575 1.2126 1.2193 1.2144 1.2195 1.2175 1.4746 1.4744 1.4027 1.4054 1.5006 1.3969 1.3967 1.4211 1.4123 1.403 1.397 1.0939 1.3964 1.0958 1.4943 1.0905 1.0888 1.4022 1.4025 1.3832 1.0919 1.3973 1.1061 1.4153 1.0997 1.3968 1.09 1.3977 1.0924 1.3999 1.0892 1.3984 1.0896 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 5 5 6 13 13 14 1 1 16 1 1 12 7 7 11 9 9 16 9 9 17 2 2 9 10 10 13 10 10 14 15 15 23 11 11 22 12 12 21 8 8 20 19 19 21 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 1 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 4 12 12 6 21 21 14 15 15 16 17 17 12 19 19 11 20 20 16 28 28 17 29 29 9 18 18 13 30 30 14 31 31 23 24 24 22 32 32 21 33 33 20 22 22 21 34 34 25 35 35 26 36 36 27 37 37 27 38 38 26 39 39 120.2169 125.6883 116.5808 117.7304 125.4363 117.0916 117.4721 120.4292 121.4488 118.0758 114.6109 121.3413 123.7202 114.4755 124.9457 120.5622 121.6017 119.0633 119.3349 120.2195 120.2169 119.5628 120.4109 119.3402 120.245 120.5953 121.8327 117.572 117.7093 120.4877 121.788 117.4922 121.3334 121.1455 121.1856 118.6677 120.1122 119.6177 120.1831 120.1945 119.4784 119.826 120.6956 119.7541 119.154 121.0916 119.9104 121.0411 119.0485 119.8066 120.1979 119.9923 119.8575 119.7045 120.4365 120.0722 119.9759 119.9517 120.0024 119.8971 120.0988 120.1388 119.9034 119.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 3 3 4 4 5 5 6 6 14 14 15 15 13 13 15 15 13 13 14 14 1 1 17 17 1 1 16 16 1 1 19 19 1 1 12 12 7 7 11 11 9 9 28 28 9 9 29 29 2 2 9 9 15 15 24 24 15 15 23 23 11 11 32 32 12 12 33 33 8 8 20 20 18 18 35 35 18 18 36 36 23 23 37 37 24 24 38 38 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 11 11 12 12 12 12 21 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 16 17 12 19 11 20 11 20 20 22 20 22 16 28 16 28 17 29 17 29 2 18 2 18 13 30 13 30 14 31 14 31 7 20 7 20 22 32 22 32 21 33 21 33 10 30 10 30 10 31 10 31 23 24 23 24 25 35 25 35 26 36 26 36 21 34 21 34 8 22 8 22 19 34 19 34 27 37 27 37 27 38 27 38 26 39 26 39 25 39 25 39 -125.9515 60.3866 -173.7671 7.7155 175.7567 -4.3475 -4.4675 175.4282 179.8797 -0.3227 -0.1424 179.6553 1.47 -178.2041 178.9518 -0.7223 -1.6201 177.6588 -179.1853 0.0936 -149.0941 30.8431 28.445 -151.6178 -173.8355 4.7818 -0.3443 178.273 173.2714 -4.7944 0.202 -177.8638 0.5197 -179.3758 179.1084 -0.7871 178.9884 -0.2231 0.5555 -178.656 -179.4904 0.5302 0.4077 -179.5716 -0.4965 -179.0947 179.1797 0.5815 0.7807 178.8504 -178.4916 -0.422 -137.2361 40.6264 42.8275 -139.3099 178.5429 -0.805 0.7109 -178.637 -179.0949 0.4567 -1.2087 178.3429 0.0506 -179.859 179.262 -0.6476 179.9878 0.1942 -0.033 -179.8267 179.7745 -0.314 -0.4306 179.4808 0.1462 -179.6767 179.4955 -0.3275 0.8485 -179.6163 -178.6998 0.8355 -0.5062 179.7791 179.3168 -0.3979 0.0066 179.7211 -179.5277 0.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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= 17391 NPrTT= 91554 LenC2= 13157 LenP2D= 41294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00586 0.00708 0.01454 0.01491 0.01560 0.01628 0.01660 0.01810 0.01881 0.01974 0.01999 0.02043 0.02059 0.02073 0.02079 0.02084 0.02089 0.02092 0.02097 0.02102 0.02106 0.02109 0.02111 0.02113 0.02115 0.02121 0.02130 0.02136 0.02150 0.02218 0.02652 0.02817 0.04509 0.09354 0.10139 0.15154 0.15692 0.15963 0.15978 0.15991 0.15998 0.15999 0.16001 0.16002 0.16004 0.16049 0.16053 0.21308 0.21530 0.22001 0.22014 0.22143 0.22386 0.23032 0.23519 0.23817 0.24353 0.24610 0.24858 0.24930 0.24998 0.25004 0.25046 0.25152 0.25370 0.26376 0.28192 0.31648 0.32390 0.32767 0.33158 0.33716 0.34150 0.34256 0.34538 0.34651 0.34713 0.34762 0.34806 0.34871 0.34926 0.34942 0.35020 0.35928 0.37184 0.41530 0.41647 0.41671 0.41773 0.42149 0.42428 0.42780 0.43699 0.45130 0.45265 0.45595 0.45665 0.45761 0.45834 0.46142 0.46448 0.47155 0.48195 0.51307 0.55891 0.64956 0.94487 0.95844 0.97432 0.98190 RFO step: Lambda=-2.39402235D-08. 1 2 0.00062740 0.00000040 0.00000019 0.00000002 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 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 2.70162 2.61860 2.40248 2.44313 2.42966 2.44128 2.43770 2.80584 2.79742 2.68495 2.68605 2.84788 2.66031 2.67162 2.70002 2.68588 2.65647 2.66544 2.06746 2.65770 2.06844 2.83688 2.06620 2.06843 2.68704 2.68676 2.64833 2.06559 2.65562 2.06566 2.67178 2.06540 2.66801 2.06942 2.66128 2.06918 2.67253 2.06994 2.67685 2.06969 2.07046 2.12222 2.17652 2.03646 2.06978 2.17234 2.05204 2.05880 2.07821 2.14501 2.05678 2.02555 2.12334 2.12831 2.06377 2.14921 2.07005 2.13260 2.03829 2.11228 2.10503 2.09536 2.08221 2.11183 2.06518 2.10597 2.08003 2.09728 2.10587 2.07411 2.08363 2.12531 2.06809 2.10688 2.10785 2.14231 2.05852 2.08042 2.10785 2.08092 2.09433 2.07265 2.10121 2.10933 2.07825 2.08241 2.12253 2.08046 2.12002 2.08270 2.09883 2.09552 2.08811 2.10222 2.06591 2.11504 2.09649 2.09185 2.09483 2.09508 2.09373 2.09437 2.09304 2.09475 2.09537 -2.32443 0.93237 -2.83891 0.32230 2.59098 -0.54639 -0.58052 2.56529 3.12770 -0.01613 -0.01431 3.12504 0.02157 -3.08313 3.07547 -0.02923 -0.03367 3.08590 -3.09200 0.02757 -2.61253 0.52664 0.44238 -2.70163 -3.06158 0.06303 -0.03555 3.08906 3.04340 -0.06958 0.02381 -3.08917 -0.00570 3.13149 3.11718 -0.02881 3.12440 -0.00291 0.00249 -3.12482 -3.11177 0.03014 0.03399 -3.10729 0.01221 -3.11198 3.11719 -0.00700 0.01142 3.12438 -3.10763 0.00533 -2.62357 0.45057 0.52046 -2.68857 3.08206 -0.01845 0.00872 -3.09179 -3.10015 0.03548 -0.02354 3.11209 0.01764 -3.12339 -3.13834 0.00381 3.12604 -0.01325 -0.01586 3.12802 3.13148 -0.01066 -0.01242 3.12863 0.01102 -3.12400 3.11170 -0.02332 0.01856 -3.12809 -3.11690 0.01964 -0.01616 3.13420 3.11885 -0.01398 0.00139 3.13422 -3.13514 -0.00232 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 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0.00000 0.00006 0.00003 0.00004 0.00001 -0.00032 -0.00026 0.00001 0.00006 0.00031 0.00030 -0.00003 -0.00004 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00004 -0.00004 -0.00001 0.00013 0.00012 0.00015 0.00014 0.00005 0.00006 0.00006 0.00007 -0.00004 -0.00004 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00003 0.00005 -0.00005 -0.00001 -0.00001 0.00005 0.00000 -0.00010 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00013 0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00002 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0.00002 0.00008 0.00004 0.00005 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 2.70156 2.61857 2.40253 2.44307 2.42966 2.44128 2.43774 2.80584 2.79732 2.68496 2.68608 2.84785 2.66031 2.67163 2.70007 2.68586 2.65644 2.66543 2.06746 2.65768 2.06844 2.83687 2.06621 2.06844 2.68705 2.68676 2.64834 2.06558 2.65565 2.06567 2.67178 2.06540 2.66800 2.06943 2.66128 2.06919 2.67254 2.06994 2.67685 2.06969 2.07046 2.12235 2.17653 2.03648 2.06975 2.17230 2.05207 2.05881 2.07818 2.14506 2.05677 2.02557 2.12334 2.12829 2.06372 2.14926 2.07005 2.13263 2.03830 2.11224 2.10504 2.09536 2.08220 2.11184 2.06513 2.10601 2.08007 2.09723 2.10589 2.07412 2.08361 2.12532 2.06810 2.10687 2.10785 2.14233 2.05851 2.08041 2.10786 2.08096 2.09428 2.07273 2.10117 2.10928 2.07828 2.08245 2.12246 2.08050 2.12000 2.08269 2.09883 2.09552 2.08811 2.10223 2.06592 2.11503 2.09649 2.09185 2.09483 2.09508 2.09371 2.09438 2.09303 2.09474 2.09538 -2.32383 0.93292 -2.83964 0.32124 2.59183 -0.54559 -0.57962 2.56615 3.12775 -0.01605 -0.01426 3.12513 0.02153 -3.08315 3.07558 -0.02910 -0.03357 3.08598 -3.09205 0.02750 -2.61284 0.52632 0.44222 -2.70180 -3.06162 0.06300 -0.03554 3.08907 3.04349 -0.06953 0.02385 -3.08917 -0.00595 3.13130 3.11725 -0.02869 3.12468 -0.00265 0.00244 -3.12489 -3.11184 0.03009 0.03388 -3.10738 0.01221 -3.11199 3.11716 -0.00704 0.01133 3.12433 -3.10771 0.00530 -2.62343 0.45071 0.52062 -2.68842 3.08210 -0.01840 0.00876 -3.09174 -3.10017 0.03544 -0.02355 3.11205 0.01761 -3.12339 -3.13835 0.00382 3.12612 -0.01322 -0.01581 3.12804 3.13147 -0.01069 -0.01238 3.12864 0.01097 -3.12402 3.11165 -0.02334 0.01855 -3.12810 -3.11688 0.01965 -0.01614 3.13422 3.11883 -0.01399 0.00141 3.13422 -3.13512 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.003895 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.869021e-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 R37 R38 R39 R40 R41 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 10 11 15 7 7 8 8 12 21 13 14 15 16 17 12 19 20 16 28 17 29 18 30 31 23 24 22 32 21 33 22 34 25 35 26 36 27 37 27 38 39 1.4296 1.3857 1.2713 1.2928 1.2857 1.2919 1.29 1.4848 1.4803 1.4208 1.4214 1.507 1.4078 1.4138 1.4288 1.4213 1.4057 1.4105 1.0941 1.4064 1.0946 1.5012 1.0934 1.0946 1.4219 1.4218 1.4014 1.0931 1.4053 1.0931 1.4138 1.093 1.4118 1.0951 1.4083 1.095 1.4142 1.0954 1.4165 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 3 4 5 5 6 13 13 14 1 1 16 1 1 12 7 7 11 9 9 16 9 9 17 2 2 9 10 10 13 10 10 14 15 15 23 11 11 22 12 12 21 8 8 20 19 19 21 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 1 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 4 12 12 6 21 21 14 15 15 16 17 17 12 19 19 11 20 20 16 28 28 17 29 29 9 18 18 13 30 30 14 31 31 23 24 24 22 32 32 21 33 33 20 22 22 21 34 34 25 35 35 26 36 36 27 37 37 27 38 38 26 39 39 121.5942 124.7051 116.6808 118.5896 124.4662 117.5733 117.9605 119.0724 122.8998 117.8449 116.0555 121.6585 121.9431 118.2451 123.1405 118.6052 122.189 116.7856 121.025 120.6091 120.0555 119.3021 120.9988 118.3258 120.6632 119.1769 120.1653 120.6576 118.8378 119.3832 121.7715 118.493 120.7156 120.7708 122.7452 117.9447 119.1992 120.771 119.2279 119.996 118.7542 120.3902 120.8556 119.0747 119.3134 121.6118 119.2018 121.4682 119.33 120.2543 120.0642 119.6399 120.4486 118.3677 121.1828 120.1199 119.8541 120.0249 120.0391 119.9618 119.9984 119.9224 120.0201 120.0556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 3 3 4 4 5 5 6 6 14 14 15 15 13 13 15 15 13 13 14 14 1 1 17 17 1 1 16 16 1 1 19 19 1 1 12 12 7 7 11 11 9 9 28 28 9 9 29 29 2 2 9 9 15 15 24 24 15 15 23 23 11 11 32 32 12 12 33 33 8 8 20 20 18 18 35 35 18 18 36 36 23 23 37 37 24 24 38 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 11 11 12 12 12 12 21 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 16 17 12 19 11 20 11 20 20 22 20 22 16 28 16 28 17 29 17 29 2 18 2 18 13 30 13 30 14 31 14 31 7 20 7 20 22 32 22 32 21 33 21 33 10 30 10 30 10 31 10 31 23 24 23 24 25 35 25 35 26 36 26 36 21 34 21 34 8 22 8 22 19 34 19 34 27 37 27 37 27 38 27 38 26 39 26 39 25 39 25 -133.1802 53.4207 -162.6578 18.4662 148.4525 -31.3057 -33.2614 146.9804 179.2043 -0.9242 -0.8201 179.0514 1.2362 -176.6503 176.2115 -1.6749 -1.9291 176.8091 -177.1584 1.5797 -149.6868 30.1744 25.3466 -154.7921 -175.4156 3.6116 -2.037 176.9902 174.3738 -3.9865 1.364 -176.9963 -0.3268 179.4212 178.6011 -1.6508 179.0147 -0.1668 0.1426 -179.0389 -178.2911 1.7269 1.9478 -178.0343 0.6997 -178.3033 178.602 -0.401 0.6545 179.0139 -178.0543 0.3051 -150.3197 25.816 29.8204 -154.0439 176.5888 -1.0574 0.4996 -177.1466 -177.6254 2.0329 -1.3485 178.3098 1.0109 -178.9571 -179.8138 0.2181 179.1091 -0.7594 -0.909 179.2226 179.4205 -0.6107 -0.7114 179.2574 0.6311 -178.9921 178.2873 -1.3359 1.0636 -179.2261 -178.585 1.1254 -0.9258 179.5766 178.6967 -0.8009 0.0799 179.5773 -179.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.2130999999997 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0.84215 -0.11173 -0.06824 0.07290 1.17427 0.81409 0.74976 0.51813 0.95935 0.87848 0.82089 0.12499 0.00999 0.22059 1.17436 0.81395 0.75438 0.60656 0.96699 0.89140 0.76268 0.18269 0.16666 0.18107 1.17432 0.81396 0.76395 0.36474 0.83759 0.88867 0.87550 -0.12598 -0.14184 0.14344 1.17439 0.81398 0.75688 0.58119 0.90923 0.93743 0.76562 0.09352 0.16083 0.19051 1.17436 0.81396 0.75378 0.54335 0.93719 0.87104 0.81827 0.20320 0.10425 0.15967 1.17438 0.81399 0.75492 0.54931 0.90286 0.88365 0.83407 0.06518 0.22611 0.17889 1.17438 0.81412 0.75591 0.51136 0.90890 0.88245 0.83142 -0.01951 0.18659 0.18446 1.17438 0.81411 0.75571 0.52097 0.93278 0.86275 0.82638 0.16036 0.05847 0.12274 1.17441 0.81412 0.75811 0.52704 0.91871 0.86375 0.83102 0.06685 0.09383 0.18433 0.51320 0.21143 0.50969 0.21115 0.51046 0.21366 0.51379 0.20601 0.50954 0.20289 0.49165 0.17545 0.50273 0.20608 0.51792 0.22200 0.51393 0.21864 0.51821 0.24405 0.51781 0.24272 0.51773 0.24304 -6.1357 -2.9929 -1.1413 6.9215 -183.2992 -168.4155 -155.2949 6.8149 21.2599 9.0043 -14.2960 0.5877 13.7083 6.8149 21.2599 9.0043 -488.7536 -5.7564 9.7557 -100.3243 45.3569 -74.0352 19.7968 -8.8600 13.6819 24.0401 -18411.6504 -2258.3298 -1115.4776 385.7628 792.6585 -168.8635 255.8081 307.0458 127.0180 -3679.6390 -3234.1715 -557.1066 346.5168 174.0586 -49.3585 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 0 352.2130999999997 AuxInfo=1/0/N:27,25,26,23,24,13,14,22,16,17,19,20,18,9,21,10,12,11,15,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(9,10)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:39OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1;s1;s7s11;s9;s9;s2s9;s10s13;s10s14;s15;s11;s12;s8s20;s19s21;s18;s18;s23;s24;s25s26;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412578 0.000000 4.062093 10.007425 0.000000 2.701028 8.803102 2.284151 0.000000 6.394307 10.855272 6.323632 7.095651 0.000000 6.381311 11.745683 4.896870 6.187912 2.284546 0.000000 2.875761 9.065900 1.292847 1.285723 6.086964 5.048551 0.000000 5.683447 10.722506 5.091192 6.015961 1.291872 1.289973 4.948002 0.000000 4.238595 2.399064 8.112505 6.700969 9.146037 9.903008 7.039925 8.903353 0.000000 1.429635 5.021325 5.402429 4.024324 7.091267 7.434849 4.270669 6.581981 2.813013 0.000000 1.385702 7.260061 3.628506 2.939400 5.027186 5.036011 2.550739 4.298827 5.161034 2.457594 0.000000 2.415684 8.540090 2.366415 2.384269 4.791545 4.174436 1.484787 3.771778 6.492644 3.727477 1.428787 0.000000 3.703613 3.652844 7.664461 5.955389 9.128502 9.720176 6.496883 8.780716 1.420816 2.426272 4.793454 6.081228 0.000000 3.746973 2.842230 7.349167 6.287253 8.196216 8.940413 6.387100 7.952695 1.421395 2.423570 4.448178 5.732997 2.449843 0.000000 5.741956 1.271336 9.567569 8.164554 10.401454 11.290141 8.522204 10.251245 1.507031 4.317834 6.645956 7.981222 2.572149 2.508497 0.000000 2.407014 4.812886 6.358375 4.594127 8.170862 8.553435 5.153253 7.695288 2.459479 1.407773 3.567967 4.784121 1.410491 2.829951 3.858428 0.000000 2.482780 4.227235 5.981444 5.029662 7.102059 7.649016 5.022249 6.726210 2.461178 1.413758 3.089431 4.335313 2.836643 1.406393 3.815517 2.467089 0.000000 6.682833 2.405828 10.642589 9.048723 11.295162 12.274121 9.519745 11.200686 2.613805 5.287603 7.609672 8.977088 3.113628 3.847954 1.501212 4.510792 5.046623 0.000000 2.468545 7.174551 4.780276 4.323306 4.172771 4.803811 3.831760 3.779705 5.175914 2.937353 1.421306 2.450727 5.010860 4.392709 6.567687 4.013340 3.200176 7.479460 0.000000 3.711228 9.551248 2.777695 3.563347 3.640997 2.769531 2.462101 2.487585 7.573384 4.907617 2.467381 1.405744 7.260337 6.710470 9.033402 6.010495 5.331423 10.035260 2.834353 0.000000 4.203199 9.454520 4.163971 4.745146 2.372922 2.376150 3.755879 1.480333 7.549268 5.130107 2.818498 2.419007 7.369065 6.642767 8.942208 6.248449 5.365592 9.902016 2.428250 1.405294 0.000000 3.738458 8.352807 5.003487 5.065772 2.771971 3.652486 4.306422 2.497941 6.474501 4.330969 2.454027 2.822802 6.379899 5.608704 7.808002 5.405000 4.458117 8.712230 1.401438 2.461033 1.413844 0.000000 6.643678 3.658684 10.695924 9.000061 10.956698 12.023364 9.497334 10.919951 3.107226 5.335901 7.482410 8.871503 3.162669 4.363080 2.566071 4.416509 5.343001 1.421920 7.245499 9.872946 9.660012 8.427749 0.000000 7.966104 2.859302 11.851969 10.241804 12.675059 13.647930 10.759034 12.582081 3.847837 6.574213 8.948291 10.291957 4.363333 5.010392 2.505093 5.773642 6.278642 1.421771 8.863919 11.380953 11.279469 10.100402 2.452713 0.000000 7.880490 4.820546 11.925572 10.134745 12.052386 13.177037 10.698212 12.062586 4.504953 6.632314 8.712215 10.087524 4.416014 5.774863 3.851038 5.607780 6.731603 2.457259 8.449970 11.074631 10.834865 9.590199 1.411849 2.826974 0.000000 9.015876 4.246796 12.963839 11.241820 13.632129 14.670711 11.823866 13.582787 5.040089 7.657254 9.993385 11.350102 5.334224 6.275558 3.809144 6.720350 7.491656 2.456431 9.869218 12.432156 12.296856 11.086245 2.829400 1.408286 2.450559 0.000000 8.980575 5.059580 13.000159 11.195385 13.349169 14.456350 11.798681 13.347522 5.308119 7.684772 9.890984 11.260435 5.357923 6.598968 4.337301 6.651768 7.688785 2.837984 9.688385 12.295556 12.097781 10.859747 2.448941 2.446848 1.414240 1.416529 0.000000 4.571179 3.985078 8.469321 6.598026 10.030960 10.621943 7.275992 9.690196 2.184656 3.416691 5.699681 6.948515 1.094052 3.444041 2.805643 2.167236 3.930166 2.824566 5.939329 8.150175 8.282001 7.295840 2.701614 3.938415 3.747096 4.707536 4.630206 0.000000 4.651185 2.522583 7.983479 7.143547 8.506022 9.353949 7.124959 8.350369 2.166766 3.425388 5.200752 6.425737 3.432585 1.094571 2.670461 3.923698 2.178574 4.099791 5.016427 7.291447 7.133195 6.090080 4.805226 5.094718 6.188788 6.415843 6.883481 4.336910 0.000000 2.594421 5.778554 6.241522 4.232708 8.412541 8.632266 4.994976 7.857215 3.460341 2.165128 3.757585 4.799421 2.192951 3.922501 4.759561 1.093388 3.446421 5.202123 4.369165 6.055850 6.416195 5.705243 4.934509 6.413058 5.958060 7.220188 7.024120 2.521768 5.015954 0.000000 2.738140 4.893648 5.569918 5.049265 6.501312 7.001151 4.777235 6.114196 3.455701 2.185772 2.942292 4.003420 3.930838 2.179712 4.687202 3.455927 1.094568 5.995023 2.982085 4.831853 4.830275 4.033894 6.335973 7.187185 7.730070 8.438517 8.678304 5.024021 2.524606 4.342744 0.000000 2.720430 6.357461 5.741063 5.025682 4.831407 5.773626 4.719665 4.661164 4.389797 2.633720 2.175334 3.441078 4.326670 3.694744 5.706746 3.555813 2.740332 6.552794 1.093064 3.927407 3.422484 2.165754 6.277802 7.948074 7.476091 8.922253 8.718247 5.245004 4.319044 4.069031 2.758286 0.000000 4.587825 10.524802 2.484402 3.838437 3.989611 2.449965 2.655766 2.708759 8.568575 5.860511 3.458267 2.173866 8.227041 7.693725 10.034854 6.941515 6.299696 11.057518 3.927333 1.093100 2.178395 3.452203 10.916167 12.388194 12.115500 13.450810 13.328563 9.099107 8.256115 6.915955 5.756845 5.020389 0.000000 4.643499 8.569597 6.064983 6.140149 2.427252 3.975375 5.398242 2.695264 6.823039 5.017040 3.452863 3.915299 6.841860 5.966347 8.046038 6.019351 4.988056 8.885752 2.181234 3.440110 2.169652 1.092961 8.535662 10.270199 9.644887 11.208109 10.929147 7.735832 6.340004 6.384151 4.574348 2.518501 4.340338 0.000000 5.854154 3.985401 9.914263 8.253231 9.940926 11.026807 8.696270 9.915596 2.815999 4.610354 6.592806 7.988918 2.702334 3.937847 2.800372 3.749805 4.718255 2.186604 6.283217 8.936179 8.676472 7.434049 1.095092 3.447586 2.172968 3.924048 3.438326 2.451760 4.515291 4.259039 5.700063 5.307697 9.988750 7.528293 0.000000 8.247525 2.546960 11.988557 10.478692 13.048111 13.957665 10.965344 12.920921 4.100513 6.854784 9.254027 10.557316 4.800443 5.095101 2.670563 6.181958 6.415044 2.167886 9.232365 11.662814 11.610749 10.474434 3.436078 1.094965 3.921554 2.186103 3.447263 4.509151 5.018743 6.891773 7.243492 8.361031 12.643663 10.679866 4.341105 0.000000 8.122599 5.774688 12.139556 10.313144 11.980717 13.155274 10.881405 12.034902 5.171412 6.975358 8.869032 10.224719 4.904008 6.391008 4.737258 5.925314 7.205754 3.448508 8.540642 11.151559 10.858431 9.610993 2.175500 3.922193 1.095363 3.443538 2.179488 4.225873 6.881210 6.143919 8.197624 7.574088 12.189876 9.615020 2.498788 5.016632 0.000000 9.998240 4.913558 13.897172 12.175298 14.683710 15.712830 12.779020 14.630697 5.983404 8.637683 11.007066 12.350200 6.316183 7.180893 4.677761 7.706598 8.432412 3.447932 10.912748 13.452082 13.339052 12.136438 3.924633 2.173345 3.442954 1.095234 2.181158 5.675267 7.243583 8.196222 9.356385 9.973516 14.461494 12.261944 5.019254 2.522308 4.348531 0.000000 9.942179 6.128608 13.957755 12.099904 14.214711 15.356260 12.738206 14.241255 6.381559 8.681309 10.842001 12.204050 6.352274 7.677992 5.432762 7.600948 8.741625 3.933624 10.621393 13.227660 13.012082 11.767404 3.441203 3.439186 2.179666 2.182109 1.095641 5.562176 7.968605 7.889048 9.737694 9.648055 14.259514 11.806456 4.341677 4.355129 2.510522 2.512862 0.000000 0.4226047 0.0649951 0.0608441 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= 274 274 274 274 274 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 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= 17391 NPrTT= 91554 LenC2= 12967 LenP2D= 40520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 269 271 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1289.63211121121 -1289.04551239013 0.586598821082 -1287.36487995907 1.680632431058 -1289.97736075114 -2.612480792072 -1290.03304326639 -0.055682515247 -1290.11550295328 -0.082459686889 -1290.23299505440 -0.117492101123 -1290.24541123517 -0.012416180773 -1290.24627426030 -0.000863025128 -1290.24770295447 -0.001428694169 -1290.24790858556 -0.000205631095 -1290.24792737324 -0.000018787678 -1290.24793345859 -0.000006085350 -1290.24793691943 -0.000003460842 -1290.24806180179 -0.000124882358 -1290.24806926952 -0.000007467730 -1290.24806436320 0.000004906319 -1290.24806985476 -0.000005491559 -1290.24807026509 -0.000000410328 -1290.24807029574 -0.000000030654 -1290.24807029673 -0.000000000989 -1290.24807029683 -0.000000000092 -1290.24807029686 -0.000000000037 -1290.24807029686 0.000000000004 -1290.24807030 24 1.286278335279e+03 -7.394358618351e+03 2.627310000516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41396212e+00 -1.17749465e+00 -4.49023740e-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 8 8 8 8 8 8 7 7 6 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 -0.021609076 -0.003092080 0.004438263 -0.023307351 0.025753272 0.072459872 0.093268536 0.031896845 -0.019869869 -0.077454045 0.057755341 -0.023712392 -0.011900302 -0.088449951 0.041294481 0.085867311 0.039879300 -0.029691275 -0.003812863 -0.065155877 0.030454677 -0.058847614 0.039475778 -0.009590943 -0.007949383 -0.003793664 0.004909231 0.008030915 0.003783631 -0.009773392 0.010272371 0.005772562 -0.003536535 0.004798800 -0.021763987 0.009602095 -0.005885904 -0.002011781 -0.010764375 0.001005864 -0.000601996 0.011436203 0.020762927 -0.021244879 -0.062091989 -0.001941139 0.001908214 -0.003871929 0.000429248 0.001190218 0.006113793 0.004357233 0.006144789 0.004897534 -0.009103257 0.002052407 -0.000052723 0.013759111 0.008484842 -0.005775159 -0.016139280 0.004274404 0.000490698 0.012266223 -0.014059721 0.004381277 0.007978380 -0.003501252 -0.002703774 -0.006618205 0.006117229 0.005186684 0.002326633 -0.009230135 -0.005005427 -0.009360583 0.005554255 0.001448897 -0.006946299 -0.006072365 -0.007635853 -0.000495449 -0.000411073 0.000301848 -0.001239565 0.000008248 -0.001019660 0.001837404 0.000932119 -0.000836917 0.003010523 0.000583516 0.001878343 -0.000236622 0.000448682 -0.000268100 -0.007083225 -0.002872836 0.002185945 0.000744816 0.003575919 -0.001920416 0.003561280 -0.001009584 0.000115196 0.000658422 0.001573466 0.001439198 0.001023107 -0.003660339 -0.002007115 -0.003593149 0.001435595 -0.000558480 -0.002435794 -0.001669115 -0.002347910 0.093268536 0.023520808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1290.28829968598 -1290.28847711612 -0.000177430133 -1290.28846810430 0.000009011821 -1290.28847767810 -0.000009573802 -1290.28847784245 -0.000000164355 -1290.28845268108 0.000025161369 -1290.28844838195 0.000004299131 -1290.28844968329 -0.000001301337 -1290.28845036813 -0.000000684840 -1290.28845752159 -0.000007153457 -1290.28845764117 -0.000000119583 -1290.28845764763 -0.000000006456 -1290.28845764785 -0.000000000220 -1290.28845764786 -0.000000000013 -1290.28845764790 -0.000000000043 -1290.28845765 15 1.284438455292e+03 -7.308164339285e+03 2.585426572435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.859457 -18.819320 -18.817561 -18.817408 -18.817182 -18.769742 -14.231128 -14.229468 -10.044120 -10.013448 -10.011115 -10.007745 -10.003285 -9.976225 -9.974187 -9.968965 -9.951335 -9.950320 -9.949838 -9.948139 -9.946318 -9.939988 -9.935715 -9.934136 -9.931951 -9.929896 -9.929191 -1.128911 -1.127468 -1.045663 -0.972932 -0.972463 -0.964227 -0.859865 -0.823473 -0.802090 -0.788350 -0.763385 -0.736147 -0.722487 -0.708937 -0.699770 -0.682273 -0.673491 -0.627710 -0.604369 -0.600586 -0.580228 -0.568325 -0.553932 -0.542713 -0.529853 -0.512544 -0.507742 -0.496623 -0.489854 -0.487830 -0.479679 -0.464778 -0.458148 -0.453866 -0.450533 -0.448716 -0.436411 -0.429385 -0.425822 -0.417682 -0.412831 -0.410544 -0.403266 -0.397644 -0.390466 -0.382838 -0.370720 -0.368188 -0.359798 -0.347221 -0.339551 -0.334585 -0.328381 -0.321412 -0.299231 -0.284177 -0.283839 -0.277904 -0.274591 -0.269920 -0.268784 -0.255715 -0.254481 -0.252701 -0.251257 -0.245611 -0.220626 -0.156891 -0.153209 -0.122557 -0.093101 -0.078686 -0.074613 -0.065423 -0.060495 -0.017090 0.003808 0.033883 0.045993 0.056511 0.061142 0.074035 0.080494 0.086930 0.088565 0.106395 0.112781 0.115785 0.117907 0.119010 0.125223 0.129533 0.132173 0.132794 0.136916 0.139332 0.142305 0.150066 0.175155 0.179323 0.183323 0.184013 0.189886 0.198075 0.204492 0.206422 0.214717 0.221686 0.229039 0.237442 0.242813 0.248615 0.250969 0.262949 0.265803 0.267097 0.272817 0.279382 0.283150 0.286998 0.293062 0.303121 0.306091 0.312271 0.315291 0.320449 0.324529 0.327121 0.332927 0.336659 0.337711 0.342106 0.346169 0.346830 0.351578 0.353970 0.357737 0.361948 0.366326 0.371490 0.376659 0.381927 0.386446 0.388501 0.391420 0.405525 0.412415 0.414159 0.418942 0.427178 0.431417 0.438578 0.452132 0.455006 0.460416 0.471103 0.482467 0.489291 0.490872 0.499659 0.511608 0.517646 0.520716 0.528046 0.536881 0.541874 0.548628 0.552821 0.563762 0.579592 0.581568 0.592229 0.594153 0.601510 0.605753 0.613816 0.616328 0.633361 0.633666 0.652171 0.653920 0.660044 0.663533 0.669945 0.685570 0.692248 0.707095 0.721265 0.744151 0.750719 0.752604 0.781897 0.791936 0.793690 0.806565 0.825048 0.832160 0.870567 0.878853 0.883849 0.885358 0.889765 0.897531 0.919119 0.929452 0.933003 0.936766 0.949046 0.959664 0.966526 0.991968 1.001320 1.016917 1.031579 1.035956 1.049104 1.079380 1.089726 1.105256 1.107876 1.153601 1.183162 1.187203 1.191791 1.225982 1.243640 1.265242 1.307321 1.316649 1.354538 1.384138 1.404064 1.445410 1.469881 1.528741 1.553815 1.644606 1.695674 1.742100 1.784613 22.196023 22.246459 22.378913 22.476057 22.490399 22.521522 22.528925 22.530952 22.540405 22.574565 22.599204 22.618875 22.642121 22.649384 22.662914 22.688993 22.716237 22.742199 22.752017 31.305550 31.334838 41.430531 41.434966 41.515604 41.528785 41.534552 41.543840 29.114537 29.116556 29.116649 29.116811 29.116790 29.117131 22.047064 22.046767 15.956249 15.956480 15.953299 15.954930 15.954026 15.952898 15.954174 15.953870 15.953851 15.953153 15.954499 15.954066 15.954282 15.953533 15.954409 15.956017 15.955735 15.955432 15.954673 2.495234 2.495920 2.562668 2.821782 2.816558 2.599810 1.635132 1.575172 1.513157 1.903246 1.789652 1.767744 1.631442 1.691336 1.623290 2.043100 1.965267 1.824527 1.637546 1.517670 1.618664 1.506831 2.172433 1.680588 1.390310 2.389634 1.613457 1.185447 2.088003 1.689466 1.795526 1.501586 2.337616 1.729809 1.956560 1.427708 1.360997 1.703544 1.512243 1.242715 1.395915 1.463986 1.539984 1.242360 1.616938 1.492117 1.469321 1.822033 1.529525 1.289888 1.519400 1.520432 1.521846 1.468853 1.372036 2.422496 2.424700 1.833414 2.198306 1.996730 1.603462 2.575279 2.227987 1.297397 1.230731 2.057477 2.345345 2.443542 2.563703 1.810424 1.622905 1.519656 1.683836 1.914859 1.431392 1.812145 2.582756 2.763262 1.971768 2.403760 2.073778 2.329491 1.214198 1.754551 1.800328 1.267656 1.353720 1.515579 1.789356 1.280696 1.461977 1.651001 1.646567 1.851955 2.096369 2.066567 1.659910 1.688242 2.090890 1.267992 2.105967 1.621995 2.176743 1.042457 2.239553 1.831423 1.445278 1.891922 1.524921 1.819078 1.618449 1.793612 1.431460 1.539749 1.354742 1.601622 1.485669 1.485319 1.467156 1.865256 1.752821 1.538874 1.731080 1.810487 1.656621 1.562014 1.987545 1.761257 1.784642 1.728826 1.871130 1.886860 2.041217 2.274699 1.865349 1.767768 1.704194 1.895778 1.552030 1.702738 1.834002 1.699818 1.903757 1.697196 1.876704 2.023991 1.903858 1.768986 2.130276 2.286196 1.852241 1.828525 1.933909 1.881182 1.976416 2.294130 2.282531 2.049906 2.313432 2.176253 2.408302 2.342869 2.408320 1.902392 2.466841 2.296464 2.320939 2.926741 2.436103 2.702482 2.083690 2.561295 2.931226 2.143493 2.857574 2.531789 2.264722 2.208763 1.888640 2.412759 2.398663 2.546479 2.437141 2.357474 2.516869 2.729947 2.328634 2.290050 2.315871 2.452285 2.337486 2.325902 2.353512 2.585927 2.217585 2.502931 2.295509 2.668646 2.790437 2.805270 2.504743 2.785853 2.739096 2.838213 2.768986 2.780056 2.861295 2.876378 2.943252 2.868387 2.965631 2.994802 3.046944 3.025053 3.015508 2.982257 2.925974 2.849456 2.805018 2.841310 2.598067 2.665830 2.599434 2.837470 3.051698 2.711947 2.733660 3.008080 3.317513 3.539998 3.397965 3.084956 2.928387 2.901393 4.857355 4.941642 5.167681 5.324227 5.362323 5.497952 57.409895 57.410499 57.404847 57.412668 57.410221 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85936 0.94271 0.90797 0.97741 1.21851 1.25412 0.15295 0.38863 0.41142 1.13255 0.85913 0.97623 0.87694 1.31270 1.00488 1.04087 0.44085 0.33953 0.23520 1.13278 0.85880 0.99355 0.93221 0.95056 1.17737 1.15134 0.24911 0.36212 0.37967 1.13280 0.85876 0.99661 0.92870 1.04811 1.27852 0.94905 0.29346 0.40662 0.26989 1.13277 0.85881 0.99235 0.92961 1.36633 0.90099 1.01650 0.44756 0.21249 0.34293 1.13277 0.85880 0.99305 0.93039 0.98949 1.21888 1.07454 0.24243 0.38132 0.37163 1.15965 0.83050 0.89264 0.65009 0.95631 0.99020 0.96468 0.14054 0.19849 0.20630 1.15966 0.83047 0.89431 0.64342 0.98404 0.96211 0.96518 0.13748 0.12298 0.27915 1.17436 0.81387 0.75292 0.46982 0.90509 0.78290 0.91527 -0.08800 0.22577 -0.25125 1.17447 0.81396 0.77507 0.34347 0.76001 0.82386 0.94170 -0.07228 0.19551 -0.08828 1.17445 0.81391 0.77923 0.31000 0.82115 0.89131 0.81739 -0.09026 0.07552 0.17646 1.17431 0.81388 0.75703 0.40919 0.93465 0.79739 0.85838 -0.18287 -0.02200 0.17823 1.17440 0.81396 0.75486 0.56955 0.93410 0.74454 0.92669 0.12629 0.21995 0.07205 1.17441 0.81398 0.75493 0.57554 0.90873 0.73094 0.96272 0.03222 0.21218 0.17919 1.17459 0.81369 0.78697 0.40523 0.91667 0.72074 0.83981 0.07532 0.16750 0.08442 1.17435 0.81406 0.75070 0.56568 0.90782 0.77502 0.94451 0.04008 0.22904 0.18503 1.17433 0.81405 0.74856 0.54902 0.94264 0.78371 0.90642 0.13035 0.24764 0.06378 1.17436 0.81388 0.75292 0.45660 0.91145 0.84417 0.84944 -0.12810 0.00596 0.02626 1.17431 0.81409 0.75046 0.53567 0.95775 0.87376 0.80780 0.12854 0.01569 0.22195 1.17436 0.81395 0.75665 0.60348 0.96812 0.89781 0.75396 0.17119 0.15747 0.17943 1.17435 0.81399 0.76508 0.36635 0.83322 0.89363 0.86065 -0.14693 -0.16065 0.16994 1.17440 0.81400 0.75778 0.57910 0.90386 0.94380 0.75964 0.09168 0.15899 0.19453 1.17440 0.81397 0.75415 0.56440 0.94636 0.83674 0.82279 0.18516 0.12361 0.14832 1.17441 0.81400 0.75600 0.56197 0.91016 0.84414 0.84755 0.04571 0.21613 0.18454 1.17441 0.81414 0.75528 0.52642 0.91129 0.84988 0.84515 -0.03988 0.19660 0.20137 1.17441 0.81413 0.75530 0.53614 0.94274 0.83002 0.83294 0.14239 0.10153 0.09998 1.17445 0.81413 0.75913 0.53809 0.92998 0.82842 0.83378 0.06945 0.13232 0.14652 0.51338 0.20796 0.50882 0.20889 0.50907 0.21657 0.51131 0.21630 0.50898 0.20276 0.49664 0.16979 0.50422 0.19922 0.51585 0.22235 0.51074 0.21550 0.51512 0.25025 0.51488 0.24810 0.51496 0.24788 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 O O O O O O N N C 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 -0.245358 -0.218878 -0.187501 -0.162525 -0.200336 -0.193330 0.010592 0.021216 0.299257 0.332522 0.230841 0.281799 -0.336387 -0.344834 0.015048 -0.386274 -0.360513 0.293058 -0.280029 -0.476414 0.430371 -0.377793 -0.369906 -0.354618 -0.234647 -0.229578 -0.226274 0.278660 0.282289 0.274368 0.272385 0.288266 0.333577 0.296564 0.261804 0.273761 0.234628 0.237028 0.237159 0.00000 -2.72741149e+00 -1.34600925e+00 -7.19432864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9324 -3.4212 -1.8286 7.9440 -180.5844 -170.1738 -157.4989 6.9221 14.6193 10.2223 -11.1654 -0.7548 11.9202 6.9221 14.6193 10.2223 -591.2201 -9.6044 8.2489 -108.3435 18.1575 -98.9818 4.7039 -9.5405 7.1723 21.7821 -19326.2900 -2207.4478 -1139.7499 453.4120 163.0839 -350.6559 293.0349 195.1385 188.9797 -3951.6766 -3423.3128 -555.1210 405.5342 108.0999 -69.9276 0 -1290.2884576 4.475E-9 1.591E-5 -8.3011825,-0.5611667,8.8623492,5.1463853,10.8691113,7.6000013 C01 [X(C19H12N2O6)] -2.7274115 -1.3460092 -0.7194329 @ 0.000008154 0.000007130 0.000046481 -0.000014962 0.000011123 0.000048976 -0.000029057 -0.000021674 -0.000003847 -0.000014229 -0.000008352 0.000008701 0.000006705 0.000001424 -0.000006659 0.000038468 0.000015542 -0.000008193 0.000040806 0.000028346 0.000008942 -0.000063308 -0.000004928 -0.000005141 -0.000020997 0.000004042 -0.000005669 0.000009816 0.000007863 -0.000031854 -0.000021485 -0.000028770 -0.000026543 0.000024735 0.000022952 -0.000006260 0.000004101 -0.000002518 -0.000000153 0.000020516 -0.000005694 0.000009331 0.000012937 -0.000017342 -0.000041768 -0.000002289 -0.000000975 0.000002007 -0.000008144 0.000001413 0.000006578 0.000013313 -0.000002589 0.000003314 -0.000003394 0.000013723 0.000002991 -0.000045989 0.000007892 -0.000006724 0.000049072 -0.000032770 0.000010620 -0.000003484 0.000010311 -0.000002414 -0.000003387 0.000000227 -0.000001733 -0.000004404 0.000000615 0.000002962 0.000004482 0.000002069 -0.000002477 -0.000001282 -0.000000085 0.000000509 -0.000006274 -0.000000614 -0.000000218 -0.000000349 0.000000964 0.000001631 -0.000002277 -0.000005558 0.000000195 -0.000000329 0.000003607 0.000000713 0.000002394 -0.000002223 0.000001854 0.000003678 -0.000002692 -0.000003326 0.000003672 0.000002065 -0.000001460 0.000000861 -0.000002006 -0.000005780 0.000002620 -0.000001920 -0.000000441 0.000000080 -0.000002488 0.000005406 0.000000391 0.000001708 -0.000003547 -0.000000780 -0.000000782 0.000004676 -0.000000381 0.000000965 -0.000001680 352.2130999999997 AuxInfo=1/0/N:27,25,26,23,24,13,14,22,16,17,19,20,18,9,21,10,12,11,15,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(9,10)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:39OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1;s1;s7s11;s9;s9;s2s9;s10s13;s10s14;s15;s11;s12;s8s20;s19s21;s18;s18;s23;s24;s25s26;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243231 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2130999999997 0 1 AuxInfo=1/0/N:27,25,26,23,24,13,14,22,16,17,19,20,18,9,21,10,12,11,15,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(9,10)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:39OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1;s1;s7s11;s9;s9;s2s9;s10s13;s10s14;s15;s11;s12;s8s20;s19s21;s18;s18;s23;s24;s25s26;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3202.inp" -scrdir="/scratch/" chk=000243231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243231 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 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000037 0.045389 0.012564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.045589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2148.0108466419 294 696 294 94 94 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 0 352.2130999999997 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8.678305 5.024021 2.524606 4.342744 0.000000 2.720430 6.357461 5.741064 5.025683 4.831407 5.773627 4.719666 4.661164 4.389797 2.633720 2.175334 3.441079 4.326670 3.694745 5.706745 3.555813 2.740332 6.552794 1.093064 3.927407 3.422484 2.165754 6.277802 7.948073 7.476090 8.922253 8.718246 5.245003 4.319044 4.069031 2.758286 0.000000 4.587825 10.524803 2.484402 3.838438 3.989612 2.449966 2.655766 2.708759 8.568575 5.860511 3.458266 2.173866 8.227042 7.693725 10.034854 6.941515 6.299696 11.057518 3.927333 1.093100 2.178395 3.452203 10.916168 12.388194 12.115500 13.450810 13.328563 9.099107 8.256115 6.915955 5.756845 5.020390 0.000000 4.643498 8.569598 6.064983 6.140149 2.427252 3.975374 5.398242 2.695263 6.823039 5.017040 3.452862 3.915298 6.841861 5.966347 8.046038 6.019350 4.988056 8.885753 2.181233 3.440109 2.169651 1.092961 8.535662 10.270199 9.644887 11.208109 10.929147 7.735832 6.340005 6.384151 4.574347 2.518501 4.340338 0.000000 5.854153 3.985401 9.914263 8.253231 9.940926 11.026807 8.696270 9.915596 2.815999 4.610354 6.592805 7.988917 2.702333 3.937847 2.800372 3.749804 4.718254 2.186604 6.283217 8.936179 8.676471 7.434048 1.095093 3.447586 2.172968 3.924049 3.438326 2.451760 4.515290 4.259039 5.700063 5.307696 9.988750 7.528293 0.000000 8.247524 2.546960 11.988558 10.478691 13.048111 13.957665 10.965345 12.920922 4.100513 6.854785 9.254027 10.557316 4.800442 5.095101 2.670563 6.181958 6.415044 2.167886 9.232366 11.662814 11.610748 10.474434 3.436077 1.094965 3.921554 2.186104 3.447263 4.509152 5.018743 6.891774 7.243492 8.361031 12.643663 10.679867 4.341105 0.000000 8.122599 5.774687 12.139556 10.313144 11.980718 13.155275 10.881405 12.034902 5.171412 6.975358 8.869033 10.224719 4.904007 6.391008 4.737258 5.925314 7.205754 3.448507 8.540642 11.151559 10.858430 9.610993 2.175500 3.922193 1.095363 3.443538 2.179487 4.225873 6.881209 6.143919 8.197624 7.574088 12.189876 9.615020 2.498788 5.016632 0.000000 9.998240 4.913557 13.897172 12.175298 14.683710 15.712831 12.779020 14.630698 5.983404 8.637683 11.007066 12.350200 6.316183 7.180893 4.677761 7.706598 8.432412 3.447932 10.912748 13.452082 13.339052 12.136438 3.924632 2.173345 3.442954 1.095234 2.181158 5.675268 7.243582 8.196223 9.356385 9.973515 14.461494 12.261944 5.019254 2.522308 4.348531 0.000000 9.942178 6.128607 13.957755 12.099903 14.214711 15.356260 12.738206 14.241255 6.381558 8.681309 10.842001 12.204049 6.352274 7.677991 5.432762 7.600947 8.741624 3.933623 10.621393 13.227659 13.012081 11.767403 3.441202 3.439185 2.179666 2.182109 1.095641 5.562176 7.968604 7.889048 9.737694 9.648054 14.259514 11.806456 4.341677 4.355129 2.510522 2.512862 0.000000 C19H12N2O6 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 0 352.2130999999997 AuxInfo=1/0/N:27,25,26,23,24,13,14,22,16,17,19,20,18,9,21,10,12,11,15,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(9,10)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1/rA:39OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1;s1;s7s11;s9;s9;s2s9;s10s13;s10s14;s15;s11;s12;s8s20;s19s21;s18;s18;s23;s24;s25s26;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226047 0.0649951 0.0608441 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= 17391 NPrTT= 91554 LenC2= 12967 LenP2D= 40520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 270 270 271 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1289.62990299869 -1288.83641613727 0.793486861413 -1284.26104726724 4.575368870031 -1289.81484364612 -5.553796378879 -1290.14781273401 -0.332969087891 -1290.11066029877 0.037152435242 -1290.02244359288 0.088216705890 -1290.28002890029 -0.257585307411 -1290.28582183871 -0.005792938419 -1290.28615963947 -0.000337800761 -1290.28826671988 -0.002107080410 -1290.28836563513 -0.000098915248 -1290.28837948729 -0.000013852155 -1290.28838957525 -0.000010087965 -1290.28848332482 -0.000093749570 -1290.28846409607 0.000019228755 -1290.28848494293 -0.000020846869 -1290.28847634735 0.000008595584 -1290.28848863940 -0.000012292052 -1290.28849051556 -0.000001876162 -1290.28849056006 -0.000000044501 -1290.28849056727 -0.000000007205 -1290.28849056747 -0.000000000198 -1290.28849056748 -0.000000000008 -1290.28849056745 0.000000000030 -1290.28849057 25 1.284438230160e+03 -7.308163788081e+03 2.585426220712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 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= 939523408 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= 620000000 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= 1.88D-14 1.00D-09 XBig12= 1.20D+03 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.54D+03 1.46D+01. 117 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 3.39D+00 1.34D-01. 117 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 4.09D-03 3.86D-03. 108 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.01D-06 7.34D-05. 27 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 9.73D-11 8.40D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.71D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 606 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.413 -10.591 205.540 15.994 0.552 178.111 795.415 -9.895 464.107 52.491 -15.855 418.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5039.600S 2018-01-21T06:47:55.000+01:00 -18.85945 -18.81932 -18.81756 -18.81741 -18.81718 -18.76975 -14.23113 -14.22947 -10.04412 -10.01346 -10.01112 -10.00774 -10.00329 -9.97623 -9.97419 -9.96896 -9.95135 -9.95032 -9.94985 -9.94815 -9.94632 -9.93999 -9.93572 -9.93414 -9.93196 -9.92990 -9.92919 -1.12891 -1.12747 -1.04566 -0.97293 -0.97246 -0.96423 -0.85987 -0.82348 -0.80209 -0.78835 -0.76339 -0.73615 -0.72249 -0.70894 -0.69977 -0.68227 -0.67349 -0.62771 -0.60437 -0.60059 -0.58023 -0.56833 -0.55393 -0.54272 -0.52986 -0.51254 -0.50774 -0.49663 -0.48985 -0.48783 -0.47968 -0.46478 -0.45815 -0.45387 -0.45053 -0.44872 -0.43641 -0.42939 -0.42582 -0.41768 -0.41283 -0.41055 -0.40327 -0.39765 -0.39047 -0.38284 -0.37072 -0.36819 -0.35980 -0.34722 -0.33955 -0.33459 -0.32838 -0.32141 -0.29923 -0.28418 -0.28384 -0.27791 -0.27459 -0.26992 -0.26879 -0.25572 -0.25448 -0.25271 -0.25126 -0.24561 -0.22063 -0.15689 -0.15321 -0.12256 -0.09310 -0.07869 -0.07462 -0.06543 -0.06050 -0.01709 0.00380 0.03388 0.04599 0.05651 0.06114 0.07403 0.08049 0.08693 0.08856 0.10638 0.11277 0.11578 0.11790 0.11900 0.12522 0.12952 0.13216 0.13278 0.13691 0.13933 0.14230 0.15005 0.17514 0.17931 0.18332 0.18399 0.18988 0.19807 0.20447 0.20641 0.21472 0.22169 0.22903 0.23742 0.24282 0.24860 0.25096 0.26295 0.26580 0.26709 0.27281 0.27937 0.28312 0.28701 0.29305 0.30312 0.30607 0.31225 0.31527 0.32044 0.32453 0.32710 0.33292 0.33666 0.33771 0.34211 0.34617 0.34682 0.35157 0.35397 0.35773 0.36193 0.36633 0.37149 0.37664 0.38190 0.38644 0.38849 0.39141 0.40552 0.41238 0.41414 0.41895 0.42718 0.43141 0.43857 0.45214 0.45501 0.46040 0.47110 0.48247 0.48929 0.49085 0.49966 0.51161 0.51764 0.52071 0.52803 0.53688 0.54186 0.54862 0.55281 0.56375 0.57957 0.58155 0.59223 0.59414 0.60152 0.60573 0.61381 0.61631 0.63334 0.63369 0.65220 0.65391 0.66005 0.66352 0.66995 0.68558 0.69225 0.70709 0.72126 0.74416 0.75072 0.75260 0.78191 0.79193 0.79371 0.80656 0.82503 0.83217 0.87058 0.87886 0.88386 0.88535 0.88978 0.89754 0.91913 0.92942 0.93298 0.93677 0.94903 0.95968 0.96650 0.99195 1.00132 1.01690 1.03157 1.03596 1.04902 1.07941 1.08969 1.10525 1.10786 1.15361 1.18314 1.18720 1.19176 1.22596 1.24365 1.26520 1.30731 1.31665 1.35453 1.38414 1.40406 1.44541 1.46989 1.52874 1.55383 1.64461 1.69569 1.74210 1.78460 22.19602 22.24645 22.37891 22.47605 22.49039 22.52152 22.52892 22.53095 22.54040 22.57456 22.59920 22.61887 22.64212 22.64938 22.66291 22.68899 22.71624 22.74219 22.75201 31.30555 31.33483 41.43053 41.43497 41.51561 41.52878 41.53455 41.54384 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 O O O O O O N N C 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 -0.245325 -0.218894 -0.187512 -0.162529 -0.200338 -0.193314 0.010607 0.021218 0.299149 0.332451 0.230847 0.281766 -0.336332 -0.344828 0.015167 -0.386254 -0.360452 0.293003 -0.280006 -0.476317 0.430379 -0.377876 -0.369951 -0.354708 -0.234639 -0.229552 -0.226271 0.278664 0.282299 0.274366 0.272344 0.288254 0.333565 0.296568 0.261822 0.273816 0.234642 0.237017 0.237154 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 22 23 24 25 26 27 O O O O O O N N C C C C C C C C C C C C C C C C C C C -0.245325 -0.218894 -0.187512 -0.162529 -0.200338 -0.193314 0.010607 0.021218 0.299149 0.332451 0.230847 0.281766 -0.057669 -0.062529 0.015167 -0.111888 -0.088108 0.293003 0.008249 -0.142753 0.430379 -0.081308 -0.108129 -0.080892 0.000003 0.007464 0.010884 0.00000 -2.76668955e+00 -9.10681853e-01 -1.13354043e+00 4.43413226e+02 -1.05912942e+01 2.05539825e+02 1.59938193e+01 5.52439731e-01 1.78110714e+02 -6.7428 -0.0009 -0.0007 -0.0004 1.7998 2.7835 10.5737 22.0903 32.2222 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 10.2150 22.0680 32.2057 41.6826 50.4368 54.8067 60.7208 87.1217 101.2008 119.1772 136.3675 152.2529 170.2469 178.6887 212.0284 264.5575 283.4170 296.1586 309.2725 335.6723 363.0568 379.1534 398.2731 404.6387 417.3388 426.1257 454.3326 486.9766 493.4733 515.0572 556.5178 576.5248 612.7854 614.7113 617.9496 638.6189 656.0851 666.9628 681.3667 691.7591 705.1925 711.2203 740.8396 744.3352 752.1177 759.8630 800.7063 831.0252 840.4093 847.9048 861.8063 868.6858 888.1563 913.5349 948.3537 951.6634 974.6892 983.9575 989.0809 992.5310 994.1803 1006.8298 1008.4618 1026.9011 1053.8318 1085.3886 1111.3016 1112.6415 1143.8952 1148.3356 1151.4426 1175.9673 1186.6066 1192.0331 1202.8614 1215.7048 1241.1489 1254.9902 1281.3797 1299.0663 1320.2379 1359.7882 1371.8472 1376.0667 1384.3764 1401.1900 1407.8499 1428.0275 1434.0223 1464.2543 1476.2300 1484.0887 1537.6621 1580.0687 1586.9674 1588.4076 1600.3805 1608.0103 1615.6374 3131.1276 3140.2303 3150.3975 3150.8947 3156.7639 3160.8248 3168.2648 3169.8556 3171.4833 3179.0925 3187.3359 3189.9127 7.3167 7.9865 6.6180 12.4157 5.4748 10.0997 6.8563 5.1434 6.6265 7.9777 10.6645 5.7118 8.3101 6.5724 6.5058 6.4916 7.1676 8.0104 8.9701 10.7708 7.2230 7.8597 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