Gaussian 09 GINC-KIMIK2030 CBGUSER 000031732 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,16,15,17,13,14,12,8,9,4,18,11,7,10,5,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,18.3,19.2/rA:42NN2CCC3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s7;s8;s6s9;s1s4;s5;s7;s10;s12;s13s15;s14;s2s17;s1;s1;s3;s4;s4;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27391.inp" -scrdir="/scratch/" chk=000031732.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031732 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 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 11 19 20 6 18 4 5 6 21 11 22 23 7 12 10 8 13 9 24 25 10 26 27 14 28 29 15 30 16 31 17 32 16 33 34 18 35 36 37 38 39 40 41 42 1.4581 1.464 1.464 1.3675 1.3485 1.5356 1.5175 1.5174 1.1022 1.5213 1.0935 1.0963 1.4043 1.4093 1.3994 1.5026 1.4065 1.522 1.0982 1.0921 1.5085 1.0989 1.0987 1.4102 1.098 1.0953 1.3948 1.0881 1.3931 1.0875 1.3869 1.0887 1.3884 1.0859 1.0857 1.3738 1.0832 1.0844 1.0941 1.0961 1.0971 1.0958 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 11 11 19 6 4 4 4 5 5 6 3 3 3 11 11 22 3 3 7 2 2 3 5 5 8 7 7 7 9 9 24 8 8 8 10 10 26 6 6 9 1 1 1 4 4 28 5 5 15 7 7 16 10 10 17 12 12 16 13 13 15 14 14 18 2 2 17 1 1 1 37 37 38 1 1 1 40 40 41 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 19 20 20 18 5 6 21 6 21 21 11 22 23 22 23 23 7 12 12 3 10 10 8 13 13 9 24 25 24 25 25 10 26 27 26 27 27 9 14 14 4 28 29 28 29 29 15 30 30 16 31 31 17 32 32 16 33 33 15 34 34 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.6178 110.6212 110.2795 119.1253 112.5508 111.3631 105.4222 117.9678 105.0166 103.0156 110.8369 112.2654 106.9091 110.1353 110.4301 106.1104 123.0363 118.4427 118.4779 112.0451 121.5119 126.42 121.2174 119.6727 119.0913 111.3826 109.235 111.3536 107.9113 111.7472 104.9236 118.438 106.3276 109.5286 107.691 107.6835 106.5761 127.4902 116.9302 115.5148 109.7903 111.3037 107.8993 110.6044 109.6804 107.4873 121.3515 120.3806 118.2666 120.9608 120.359 118.679 121.6932 119.9515 118.3552 119.8208 120.0295 120.1493 119.7159 120.0974 120.1866 117.1792 121.2874 121.5333 123.542 115.3074 121.1505 112.0322 112.5542 110.2908 109.4063 104.6651 107.5038 110.6245 110.6194 112.1399 106.4772 108.3758 108.4022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 19 19 19 20 20 20 11 11 11 20 20 20 11 11 11 19 19 19 18 18 6 6 5 5 5 6 6 6 21 21 21 4 4 6 6 21 21 4 4 5 5 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 7 7 2 2 3 3 5 5 5 13 13 13 5 5 8 8 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 6 6 9 9 5 5 30 30 7 7 31 31 10 10 32 32 12 12 33 33 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 11 11 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 6 6 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 4 28 29 4 28 29 37 38 39 37 38 39 40 41 42 40 41 42 3 10 17 36 11 22 23 11 22 23 11 22 23 7 12 7 12 7 12 2 10 2 10 2 10 1 28 29 1 28 29 1 28 29 8 13 8 13 15 30 15 30 9 14 9 14 9 24 25 9 24 25 16 31 16 31 10 26 27 10 26 27 10 26 27 6 14 6 14 6 14 17 32 17 32 16 33 16 33 15 34 15 34 18 35 18 35 13 34 13 34 2 36 2 36 -61.4053 61.3978 179.1007 176.0986 -61.0984 56.6045 73.2874 -50.5058 -170.5575 -164.0171 72.1896 -47.862 -59.1526 -176.8894 61.9639 178.1539 60.4171 -60.7296 -179.4104 -1.0482 0.0646 -179.8005 61.6327 -61.9976 -177.9649 -163.3196 73.0501 -42.9171 -52.2949 -175.9252 68.1075 74.9835 -102.5894 -56.8592 125.5678 -170.8416 11.5855 83.1053 -95.1596 -144.5222 37.213 -29.4451 152.29 -179.2886 57.4961 -60.8902 -54.4442 -177.6595 63.9542 62.4256 -60.7896 -179.176 3.9123 -177.6716 -178.5156 -0.0994 177.9101 -1.6662 0.2248 -179.3515 178.558 1.6352 -3.3286 179.7487 65.696 -175.1981 -59.7764 -112.7292 6.3767 121.7984 -0.006 -179.5979 178.444 -1.148 -70.2839 168.4675 53.6756 169.824 48.5754 -66.2165 54.9695 -66.2791 178.9289 22.426 -160.614 142.9777 -40.0623 -102.4402 74.5197 -1.3155 178.6596 -178.6102 1.3649 -0.2423 -179.9879 179.3427 -0.4029 -0.0085 -179.9158 179.5901 -0.3171 0.4139 -179.7042 -179.5616 0.3203 0.1308 -179.9621 179.8761 -0.2168 0.245 -179.8976 -179.6367 0.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12289 LenP2D= 39549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.82D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00415 0.00460 0.00694 0.00847 0.00969 0.01042 0.01146 0.01308 0.01448 0.01607 0.01634 0.02053 0.02068 0.02088 0.02099 0.02161 0.02185 0.02193 0.02214 0.02337 0.02352 0.02399 0.02431 0.02581 0.03429 0.03795 0.04575 0.04721 0.04828 0.05317 0.05459 0.05622 0.05671 0.06188 0.06606 0.06987 0.07070 0.07377 0.07549 0.08423 0.09174 0.09346 0.09574 0.10155 0.11783 0.12117 0.12972 0.15210 0.15281 0.15832 0.15997 0.16000 0.16000 0.16000 0.16000 0.16007 0.16008 0.16030 0.16045 0.16113 0.16405 0.16961 0.18285 0.18924 0.20579 0.21999 0.22118 0.22350 0.22557 0.23045 0.23380 0.23912 0.24719 0.24961 0.25367 0.28586 0.29072 0.29822 0.30193 0.30901 0.31095 0.31775 0.33466 0.33727 0.33818 0.33854 0.33904 0.33953 0.34021 0.34140 0.34147 0.34169 0.34230 0.34324 0.34515 0.34601 0.34965 0.35044 0.35102 0.35157 0.35294 0.35311 0.35445 0.35627 0.36431 0.36588 0.39677 0.40023 0.41120 0.42107 0.42922 0.44748 0.45751 0.46210 0.47042 0.47647 0.49087 0.51341 0.54057 RFO step: Lambda=-3.46867222D-08. 1 2 0.00101727 0.00000049 0.00000026 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 A79 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 D109 D110 D111 D112 D113 2.80223 2.79130 2.79198 2.60438 2.56491 2.96941 2.88882 2.90441 2.09257 2.91412 2.08779 2.08944 2.69293 2.68049 2.70066 2.87165 2.67749 2.92593 2.08989 2.08948 2.88716 2.09389 2.09675 2.68872 2.12433 2.08972 2.66963 2.07296 2.66995 2.07360 2.65914 2.07362 2.66835 2.07066 2.07073 2.66894 2.06828 2.07205 2.08386 2.11841 2.08799 2.08727 2.08866 2.11812 1.97943 1.95274 1.94504 2.09334 1.97304 1.90636 1.82944 2.06206 1.86933 1.80016 1.96451 1.94799 1.85794 1.88984 1.92700 1.87470 2.15001 2.06182 2.07001 1.93691 2.11959 2.22607 2.11037 2.08292 2.08821 1.95472 1.90331 1.94917 1.88786 1.90586 1.85950 2.05070 1.89393 1.88605 1.87610 1.89661 1.85076 2.20524 2.04301 2.03472 1.96745 1.94828 1.87581 1.90345 1.90145 1.86386 2.12498 2.07384 2.08437 2.12111 2.07468 2.08738 2.11866 2.07245 2.09206 2.08545 2.09559 2.10214 2.08183 2.09861 2.10273 2.05139 2.12167 2.11012 2.14033 2.02588 2.11697 1.92910 1.97141 1.90980 1.88522 1.87965 1.88595 1.91487 1.91430 1.98020 1.88560 1.88465 1.88162 -1.20965 0.93985 2.97812 2.85520 -1.27849 0.75978 1.03500 -1.07941 3.10214 -3.02582 1.14296 -0.95868 -0.98442 -3.05300 1.12503 3.06202 0.99344 -1.11172 -3.11396 -0.00722 -0.00189 -3.13957 1.05166 -1.07760 -3.11808 -2.89742 1.25650 -0.78398 -0.97828 -3.10754 1.13516 1.26140 -1.82345 -0.99544 2.20290 -3.01564 0.18270 1.42215 -1.68194 -2.57367 0.60542 -0.51647 2.66263 -3.10607 1.00285 -1.02548 -0.94422 -3.11848 1.13638 1.10364 -1.07063 -3.09895 0.12960 -3.07457 -3.06899 0.01003 3.07985 -0.06134 -0.00765 3.13434 3.12805 0.00987 -0.05459 3.11042 1.11864 -3.07563 -1.02525 -1.96019 0.12873 2.17911 -0.00272 -3.14066 3.07710 -0.06084 -1.27270 2.87914 0.87962 2.91254 0.78120 -1.21833 0.89555 -1.23580 3.04786 0.43987 -2.72504 2.58036 -0.58455 -1.70707 1.41120 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-0.00007 -0.00008 -0.00006 0.00000 -0.00005 -0.00001 -0.00007 0.00007 0.00002 0.00012 0.00007 0.00004 0.00010 0.00002 0.00008 -0.00016 0.00001 -0.00011 0.00006 0.00010 0.00009 0.00013 -0.00001 -0.00003 0.00007 -0.00013 0.00006 -0.00003 -0.00003 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00007 -0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00001 -0.00006 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00008 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 0.00003 -0.00040 -0.00004 0.00001 0.00028 0.00017 0.00002 -0.00011 -0.00018 0.00015 0.00003 -0.00006 0.00018 -0.00003 0.00000 0.00000 -0.00004 -0.00006 0.00011 0.00011 -0.00007 -0.00005 -0.00002 -0.00005 0.00011 -0.00001 -0.00011 0.00008 -0.00012 0.00001 0.00003 0.00005 0.00006 -0.00003 -0.00019 0.00003 0.00016 -0.00006 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00009 0.00006 0.00006 -0.00008 0.00002 0.00003 -0.00008 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00008 -0.00004 0.00001 0.00004 -0.00005 -0.00008 -0.00006 -0.00008 -0.00011 0.00028 0.00007 -0.00014 -0.00004 -0.00007 0.00021 0.00001 0.00006 -0.00057 -0.00061 -0.00060 -0.00046 -0.00051 -0.00050 0.00022 0.00047 0.00046 0.00013 0.00038 0.00038 0.00004 -0.00011 -0.00010 0.00013 -0.00002 -0.00002 -0.00003 0.00012 0.00009 -0.00004 0.00063 0.00080 0.00059 0.00062 0.00080 0.00058 0.00063 0.00080 0.00059 0.00010 0.00054 0.00031 0.00075 0.00000 0.00043 -0.00032 -0.00047 -0.00069 -0.00084 -0.00031 -0.00047 -0.00007 -0.00004 -0.00005 -0.00035 -0.00032 -0.00033 -0.00015 -0.00011 -0.00012 0.00069 0.00052 0.00025 0.00008 -0.00045 -0.00051 -0.00004 -0.00009 -0.00032 -0.00023 -0.00015 -0.00006 -0.00059 -0.00066 -0.00052 -0.00042 -0.00049 -0.00035 -0.00003 -0.00002 -0.00019 -0.00018 -0.00078 -0.00078 -0.00076 -0.00070 -0.00069 -0.00067 -0.00073 -0.00072 -0.00071 0.00121 0.00113 0.00118 0.00110 0.00121 0.00112 0.00016 0.00013 0.00024 0.00021 -0.00007 -0.00002 -0.00001 0.00003 -0.00007 -0.00009 -0.00009 -0.00010 0.00003 0.00001 0.00006 0.00003 0.00012 0.00013 0.00007 0.00009 -0.00016 -0.00002 -0.00014 0.00001 2.80233 2.79139 2.79211 2.60437 2.56488 2.96948 2.88869 2.90448 2.09254 2.91410 2.08777 2.08939 2.69295 2.68047 2.70065 2.87160 2.67747 2.92594 2.08987 2.08950 2.88708 2.09388 2.09677 2.68867 2.12436 2.08969 2.66960 2.07295 2.66991 2.07361 2.65908 2.07361 2.66831 2.07065 2.07071 2.66893 2.06827 2.07203 2.08383 2.11844 2.08791 2.08723 2.08862 2.11810 1.97940 1.95272 1.94500 2.09337 1.97264 1.90631 1.82944 2.06234 1.86950 1.80018 1.96440 1.94781 1.85809 1.88987 1.92695 1.87489 2.14998 2.06182 2.07001 1.93687 2.11953 2.22618 2.11047 2.08285 2.08817 1.95470 1.90326 1.94928 1.88785 1.90576 1.85958 2.05059 1.89394 1.88607 1.87616 1.89668 1.85073 2.20504 2.04304 2.03488 1.96739 1.94830 1.87583 1.90344 1.90149 1.86385 2.12501 2.07375 2.08443 2.12118 2.07460 2.08740 2.11869 2.07237 2.09211 2.08543 2.09560 2.10215 2.08182 2.09860 2.10276 2.05135 2.12175 2.11008 2.14034 2.02592 2.11692 1.92902 1.97135 1.90972 1.88511 1.87993 1.88602 1.91473 1.91426 1.98013 1.88580 1.88466 1.88168 -1.21021 0.93923 2.97752 2.85473 -1.27900 0.75928 1.03522 -1.07894 3.10260 -3.02569 1.14334 -0.95830 -0.98438 -3.05311 1.12493 3.06214 0.99342 -1.11174 -3.11399 -0.00710 -0.00180 -3.13962 1.05229 -1.07680 -3.11749 -2.89680 1.25729 -0.78340 -0.97765 -3.10674 1.13575 1.26150 -1.82291 -0.99513 2.20365 -3.01564 0.18314 1.42184 -1.68241 -2.57436 0.60458 -0.51678 2.66216 -3.10614 1.00281 -1.02552 -0.94457 -3.11880 1.13605 1.10349 -1.07074 -3.09908 0.13029 -3.07405 -3.06874 0.01011 3.07940 -0.06185 -0.00769 3.13425 3.12773 0.00964 -0.05474 3.11036 1.11805 -3.07629 -1.02577 -1.96061 0.12824 2.17876 -0.00275 -3.14067 3.07691 -0.06101 -1.27348 2.87836 0.87886 2.91185 0.78051 -1.21900 0.89481 -1.23653 3.04715 0.44109 -2.72391 2.58154 -0.58345 -1.70586 1.41233 -0.00364 -3.14138 -3.12407 0.02138 -0.00235 3.13999 3.13889 -0.00195 -0.00736 3.13944 3.13054 -0.00584 -0.00454 3.14150 3.13316 -0.00399 0.00982 -3.13699 -3.13252 0.00385 0.00753 -3.13803 -3.13847 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004346 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.353941e-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 R42 R43 R44 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 11 19 20 6 18 4 5 6 21 11 22 23 7 12 10 8 13 9 24 25 10 26 27 14 28 29 15 30 16 31 17 32 16 33 34 18 35 36 37 38 39 40 41 42 1.4829 1.4771 1.4775 1.3782 1.3573 1.5713 1.5287 1.5369 1.1073 1.5421 1.1048 1.1057 1.425 1.4185 1.4291 1.5196 1.4169 1.5483 1.1059 1.1057 1.5278 1.108 1.1096 1.4228 1.1241 1.1058 1.4127 1.097 1.4129 1.0973 1.4072 1.0973 1.412 1.0957 1.0958 1.4123 1.0945 1.0965 1.1027 1.121 1.1049 1.1045 1.1053 1.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 11 11 19 6 4 4 4 5 5 6 3 3 3 11 11 22 3 3 7 2 2 3 5 5 8 7 7 7 9 9 24 8 8 8 10 10 26 6 6 9 1 1 1 4 4 28 5 5 15 7 7 16 10 10 17 12 12 16 13 13 15 14 14 18 2 2 17 1 1 1 37 37 38 1 1 1 40 40 41 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 19 20 20 18 5 6 21 6 21 21 11 22 23 22 23 23 7 12 12 3 10 10 8 13 13 9 24 25 24 25 25 10 26 27 26 27 27 9 14 14 4 28 29 28 29 29 15 30 30 16 31 31 17 32 32 16 33 33 15 34 34 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.4127 111.8837 111.4429 119.9395 113.0467 109.2262 104.8189 118.1474 107.1047 103.1418 112.5581 111.6115 106.452 108.2797 110.4091 107.4125 123.1863 118.1334 118.6027 110.9769 121.4435 127.5447 120.9151 119.3425 119.6458 111.9972 109.0515 111.6791 108.1664 109.1979 106.5414 117.4965 108.5141 108.0624 107.4927 108.6678 106.0406 126.3508 117.0557 116.581 112.7264 111.6285 107.4759 109.0598 108.9449 106.7911 121.7523 118.8222 119.4254 121.5308 118.8705 119.5983 121.3905 118.7428 119.8663 119.4874 120.0687 120.4439 119.2802 120.2413 120.4778 117.5358 121.5627 120.901 122.6319 116.0745 121.2933 110.5293 112.9533 109.4233 108.0153 107.6961 108.0568 109.7142 109.6812 113.457 108.0368 107.9825 107.8091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 19 19 19 20 20 20 11 11 11 20 20 20 11 11 11 19 19 19 18 18 6 6 5 5 5 6 6 6 21 21 21 4 4 6 6 21 21 4 4 5 5 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 7 7 2 2 3 3 5 5 5 13 13 13 5 5 8 8 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 6 6 9 9 5 5 30 30 7 7 31 31 10 10 32 32 12 12 33 33 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 11 11 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 6 6 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 4 28 29 4 28 29 37 38 39 37 38 39 40 41 42 40 41 42 3 10 17 36 11 22 23 11 22 23 11 22 23 7 12 7 12 7 12 2 10 2 10 2 10 1 28 29 1 28 29 1 28 29 8 13 8 13 15 30 15 30 9 14 9 14 9 24 25 9 24 25 16 31 16 31 10 26 27 10 26 27 10 26 27 6 14 6 14 6 14 17 32 17 32 16 33 16 33 15 34 15 34 18 35 18 35 13 34 13 34 2 36 2 -69.3076 53.8493 170.6336 163.5909 -73.2523 43.5321 59.3011 -61.8456 177.7394 -173.3667 65.4866 -54.9285 -56.403 -174.924 64.4594 175.4407 56.9197 -63.6969 -178.4169 -0.4136 -0.1081 -179.8842 60.2559 -61.742 -178.6529 -166.01 71.9921 -44.9188 -56.0512 -178.0492 65.0399 72.2726 -104.4759 -57.0343 126.2171 -172.7834 10.4681 81.4832 -96.3682 -147.4604 34.6882 -29.5913 152.5573 -177.9646 57.4592 -58.7554 -54.0996 -178.6758 65.1096 63.2338 -61.3424 -177.557 7.4257 -176.1597 -175.8402 0.5744 176.4622 -3.5148 -0.4385 179.5845 179.224 0.5656 -3.1276 178.214 64.0933 -176.2207 -58.7424 -112.3105 7.3755 124.8537 -0.156 -179.9465 176.3048 -3.4857 -72.9202 164.9625 50.3982 166.8765 44.7592 -69.8051 51.311 -70.8063 174.6294 25.2029 -156.1331 147.8437 -33.4923 -97.808 80.856 -0.2176 -179.9955 -179.0094 1.2127 -0.131 179.9093 179.8459 -0.1139 -0.4171 179.8818 179.3719 -0.3292 -0.2618 179.9941 179.5136 -0.2304 0.5559 -179.7438 -179.4845 0.2158 0.4407 -179.7946 -179.8135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,16,15,17,13,14,12,8,9,4,18,11,7,10,5,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,18.3,19.2/rA:42NN2CCC3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s7;s8;s6s9;s1s4;s5;s7;s10;s12;s13s15;s14;s2s17;s1;s1;s3;s4;s4;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352809 0.000000 3.799894 2.393840 0.000000 2.437665 3.150438 1.535607 0.000000 4.353830 3.700075 1.517499 2.539337 0.000000 4.943727 1.367520 1.517438 2.521582 2.601010 0.000000 4.999173 4.539271 2.568723 3.283340 1.404286 3.228822 0.000000 5.280430 4.485510 3.011629 3.425328 2.533159 3.129510 1.502559 0.000000 6.185006 3.843989 3.219230 3.967731 3.131741 2.608306 2.498378 1.522036 0.000000 5.879156 2.414296 2.604279 3.472342 3.166000 1.399375 3.199833 2.603609 1.508473 0.000000 1.458060 4.338662 2.516800 1.521272 3.026687 3.844757 3.903528 4.433062 5.241503 4.881902 0.000000 4.786680 4.541025 2.515185 3.468181 1.409317 3.698111 2.417751 3.810466 4.412249 4.408077 3.400855 0.000000 5.900717 5.847544 3.845875 4.533176 2.430167 4.565788 1.406474 2.508156 3.518530 4.448219 4.854652 2.772595 0.000000 7.020924 2.754584 3.844464 4.640626 4.528381 2.394700 4.558108 3.833317 2.469191 1.410237 6.099098 5.690514 5.727793 0.000000 5.725207 5.846438 3.813481 4.669944 2.444801 4.907115 2.804933 4.306697 5.056889 5.379208 4.466355 1.394786 2.405433 6.658283 0.000000 6.223617 6.401948 4.334171 5.106394 2.818477 5.260885 2.436196 3.798801 4.693636 5.396475 5.094643 2.408135 1.393139 6.675066 1.388404 0.000000 7.327581 2.398529 4.281199 5.024770 5.252956 2.773614 5.582279 5.023225 3.772845 2.442807 6.434630 6.283636 6.811637 1.386887 7.391113 7.622498 0.000000 6.543024 1.348484 3.661295 4.359525 4.863284 2.341714 5.518591 5.231252 4.258726 2.755401 5.629587 5.746834 6.807589 2.356127 6.989220 7.451692 1.373790 0.000000 1.464007 5.189505 4.281164 2.870965 5.223545 5.110544 5.961476 6.040964 6.685835 6.110255 2.402621 5.764968 7.034101 7.039350 6.868820 7.436933 7.107248 6.226867 0.000000 1.463984 6.592310 4.918055 3.746155 5.224263 6.207798 5.895662 6.395140 7.421905 7.191562 2.402651 5.316266 6.559543 8.384120 6.050659 6.632857 8.684695 7.832766 2.402559 0.000000 3.992673 2.362796 1.102229 2.114998 2.093911 2.066616 3.404687 4.062491 4.166888 3.362176 2.630355 2.491281 4.519989 4.422198 3.884373 4.713311 4.577787 3.691023 4.358599 4.939456 0.000000 2.648933 3.765208 2.196904 1.093524 2.840247 2.907039 3.097414 2.869977 3.616337 3.445656 2.157633 3.967074 4.325747 4.628999 4.984876 5.131978 5.228258 4.817751 3.185812 4.003219 3.054429 0.000000 2.716847 2.774831 2.130520 1.096254 3.455202 2.592474 4.233303 4.172976 4.428207 3.625307 2.163403 4.360529 5.546417 4.538030 5.642880 6.142072 4.656858 3.860791 2.545420 4.091372 2.451546 1.750104 0.000000 6.024058 5.546730 4.086876 4.406676 3.423214 4.196224 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6.286699 7.002241 6.427932 2.474147 5.962419 7.196401 7.337710 7.035016 7.592844 7.369159 6.447143 0.000000 1.477453 6.741929 5.022127 3.815397 5.258995 6.314047 5.811162 6.310006 7.429519 7.270121 2.452544 5.415408 6.419485 8.465843 6.076234 6.547287 8.798472 7.969348 2.441369 0.000000 4.122932 2.369262 1.107340 2.141353 2.135156 2.088618 3.462215 4.111789 4.223902 3.418927 2.730370 2.539253 4.586219 4.484492 3.951548 4.794479 4.625161 3.708826 4.580278 5.128334 0.000000 2.710630 3.729470 2.229020 1.104811 2.881863 2.900267 3.116873 2.891388 3.665813 3.469743 2.160418 4.030934 4.352414 4.628326 5.056881 5.189009 5.203794 4.778062 3.423334 3.986360 3.084340 0.000000 2.814374 2.723322 2.162354 1.105686 3.500113 2.601173 4.280703 4.228171 4.508660 3.677949 2.188552 4.414156 5.597746 4.560630 5.709072 6.210668 4.637305 3.800692 2.826606 4.236799 2.451806 1.781644 0.000000 6.067040 5.579964 4.128419 4.444309 3.458952 4.223340 2.151608 1.105923 2.165214 3.530854 5.321675 4.596572 2.592246 4.611763 4.826227 4.004337 5.906073 6.265712 7.087213 6.909365 5.181198 3.739686 5.231359 0.000000 4.571499 4.378445 2.958887 2.864643 2.885044 3.129260 2.184761 1.105703 2.178496 2.829868 3.916993 4.235944 3.305956 4.021646 4.916950 4.543476 5.078694 5.176320 5.433126 5.625201 4.062744 2.043740 3.555698 1.772552 0.000000 6.924976 4.550364 4.225851 4.764307 4.224393 3.440109 3.470794 2.171324 1.108039 2.140020 6.107857 5.528169 4.378477 2.594360 6.142381 5.658422 3.978772 4.745673 7.552735 8.094528 5.202233 4.224499 5.124639 2.383307 2.568579 0.000000 7.086501 4.389758 3.769728 4.805030 3.359648 3.195582 2.694868 2.166510 1.109551 2.156508 5.980005 4.404642 3.397572 2.940646 4.873252 4.452429 4.232090 4.783409 7.861231 8.127152 4.583261 4.563931 5.342959 2.540964 3.079899 1.771519 0.000000 2.165979 4.327472 2.808209 2.184931 3.430688 4.123163 4.544120 5.242707 5.920673 5.372434 1.124145 3.511396 5.450788 6.507500 4.640692 5.503549 6.642718 5.634867 2.725645 2.852750 2.481361 3.089725 2.532321 6.164436 4.813677 6.788464 6.477288 0.000000 2.099205 4.983285 2.809759 2.169831 2.731360 4.270453 3.409863 4.190198 5.253104 5.181145 1.105831 2.951855 4.104403 6.507019 3.751362 4.260776 7.006777 6.297218 3.397106 2.547870 3.062766 2.514505 3.092333 4.916860 3.800240 6.089200 5.790002 1.790193 0.000000 4.925212 4.457133 2.696941 3.666825 2.171544 3.911874 3.436282 4.729033 5.174617 4.897984 3.488308 1.096962 3.895410 6.107422 2.172959 3.431801 6.475865 5.714338 5.785967 5.381784 2.236961 4.412911 4.372669 5.572281 4.996985 6.268415 5.171579 3.130559 3.132126 0.000000 6.629216 6.690465 4.764445 5.335833 3.442349 5.340295 2.170928 2.723076 3.773790 4.995708 5.715082 3.895733 1.097303 6.220342 3.431581 2.175269 7.435234 7.588646 7.901767 7.084051 5.568131 4.925517 6.342825 2.306828 3.525661 4.349853 3.561687 6.388169 4.932234 4.992689 0.000000 7.947936 3.894057 4.819622 5.550060 5.319423 3.428890 5.105890 4.140348 2.665070 2.174866 7.053527 6.514151 6.170331 1.097310 7.379952 7.233300 2.173019 3.413384 8.223864 9.282535 5.482882 5.347942 5.503953 4.650968 4.385304 2.345072 2.956941 7.473725 7.310332 6.957401 6.367777 0.000000 6.460042 6.687598 4.706877 5.580413 3.460611 5.858847 3.940234 5.457611 6.162470 6.441753 5.214248 2.178894 3.435943 7.717217 1.095747 2.182300 8.374275 7.870243 7.627067 6.513989 4.608812 5.996646 6.505466 5.901394 5.996818 7.205270 5.864420 5.111171 4.394244 2.500654 4.343928 8.344727 0.000000 7.182653 7.576015 5.475532 6.222971 3.950049 6.409422 3.458625 4.718964 5.632860 6.487301 6.123038 3.437909 2.180928 7.771721 2.182691 1.095781 8.776601 8.641206 8.527621 7.281497 5.866275 6.193872 7.279534 4.675172 5.444414 6.459117 5.233921 6.461127 5.155854 4.342833 2.506754 8.113212 2.523027 0.000000 8.390891 3.414625 5.422326 6.074595 6.410670 3.900883 6.710886 6.021293 4.699360 3.466239 7.537523 7.436383 7.939362 2.188667 8.562850 8.791537 1.094486 2.186394 8.263271 9.809990 5.676357 6.217595 5.608005 6.785000 6.037267 4.676152 5.036248 7.670964 8.085285 7.518535 8.380552 2.526552 9.401192 9.772172 0.000000 7.082149 2.086334 4.486140 5.021370 5.798059 3.336877 6.596578 6.336596 5.422874 3.896855 6.222003 6.568494 7.909688 3.420900 7.890227 8.491345 2.192200 1.096481 6.733563 8.437291 4.297241 5.568129 4.329011 7.342469 6.184526 5.823947 5.857706 6.045976 6.954186 6.308614 8.623617 4.344401 8.579885 9.551054 2.543958 0.000000 2.130786 4.704042 4.197233 2.767426 5.315468 4.766185 6.000722 5.919095 6.442570 5.742391 2.738740 6.035757 7.177589 6.514319 7.214258 7.722429 6.472740 5.595113 1.102733 3.399672 4.325388 3.045799 2.174990 6.765538 5.026953 6.912295 7.359746 3.055747 3.765623 5.899610 7.854931 7.391198 7.902698 8.717113 7.315695 5.869476 0.000000 2.174848 5.534701 4.799010 3.583225 5.753967 5.692699 6.671771 6.964507 7.592691 6.883838 2.803418 6.067927 7.686457 7.762511 7.178168 7.919973 7.647869 6.569269 1.121012 2.793337 4.578379 4.171251 3.231508 7.836954 6.209360 8.232919 8.375300 2.582885 3.744596 5.690765 8.490890 8.723901 7.645222 8.856095 8.527970 6.716468 1.799254 0.000000 2.118516 6.420662 5.556209 4.056624 6.399926 6.366598 6.993494 7.021998 7.808244 7.311372 3.419717 6.938745 7.973808 8.183706 7.933588 8.407484 8.230878 7.367932 1.104915 2.648908 5.668363 4.178298 3.790753 7.729018 6.091331 8.267431 8.716355 3.752165 4.207107 6.811172 8.597918 9.015743 8.520478 9.294957 9.082299 7.631994 1.782578 1.801486 0.000000 2.122225 7.036668 5.038641 4.008571 4.950976 6.414083 5.333382 5.943569 7.204540 7.256210 2.676634 5.025592 5.733966 8.543631 5.463306 5.800282 9.031950 8.304572 3.396134 1.104535 5.252080 4.048483 4.672073 6.424050 5.367099 7.888357 7.821121 3.218105 2.294222 5.153947 6.339398 9.295821 5.891677 6.438815 10.078576 8.879920 4.230499 3.810718 3.646464 0.000000 2.122362 7.541961 5.948372 4.611812 6.240150 7.144811 6.680042 7.026286 8.171656 8.037119 3.405998 6.481700 7.281395 9.179323 7.110551 7.486870 9.500955 8.703193 2.668694 1.105269 6.112079 4.630884 4.910642 7.550595 6.243002 8.738902 8.938385 3.852932 3.568946 6.480544 7.852106 9.959887 7.559901 8.180674 10.475860 9.142192 3.653018 3.128007 2.395599 1.788187 0.000000 2.181191 6.961761 5.329353 4.294111 5.591392 6.676176 6.343890 7.010515 8.049016 7.770920 2.804078 5.508014 6.918432 8.954406 6.174779 6.849836 9.175244 8.217571 2.786397 1.120861 5.202431 4.704418 4.637137 7.682841 6.413713 8.800602 8.674880 2.752700 2.939190 5.269056 7.684823 9.840705 6.449332 7.567528 10.185982 8.587523 3.817497 2.673647 3.082875 1.800209 1.798819 0.000000 0.3673131 0.2802458 0.1883068 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12235 LenP2D= 39257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.145146089293 -807.267428914499 -0.122282825206 -807.466607642961 -0.199178728463 -807.466803352794 -0.000195709833 -807.473114886430 -0.006311533635 -807.473615108001 -0.000500221571 -807.473655330005 -0.000040222004 -807.473659106221 -0.000003776216 -807.473612007308 0.000047098913 -807.473612426336 -0.000000419028 -807.473612351489 0.000000074847 -807.473612588041 -0.000000236552 -807.473612593307 -0.000000005266 -807.473612593696 -0.000000000389 -807.473612593819 -0.000000000123 -807.473612593802 0.000000000017 -807.473612594 16 8.044429042826e+02 -4.935505211293e+03 1.793751334348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09906388e-01 2.82504654e-01 -3.89208251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 7 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 1 1 1 1 0.006504193 -0.005527927 -0.006616153 0.005996047 -0.002652422 0.005022074 -0.000737291 0.007324087 0.010662336 -0.005096427 -0.001897171 0.003931874 -0.002456833 -0.004205500 0.005859000 0.010923104 -0.003362540 0.004602550 0.002374005 0.004998640 -0.010200310 0.003913797 0.006791929 -0.000373434 -0.002404455 -0.003669950 -0.007038715 -0.011329554 0.007349065 -0.008152983 -0.001844321 0.006006216 -0.016500095 -0.001117835 -0.005293763 0.003332989 -0.002426155 0.000841772 -0.004706516 -0.005371588 0.006827386 -0.008847411 0.006669896 0.000220233 0.012109529 0.003768108 0.014050874 -0.003719012 -0.018837374 0.005391210 -0.009571421 0.014357694 -0.018295788 0.019631250 0.003511652 -0.009170589 -0.014318303 0.004570943 0.003101094 -0.009041337 -0.000124424 -0.003959944 0.002841356 0.002536869 0.003112489 -0.006719040 -0.002329475 -0.004532942 0.002210058 0.000277857 0.004649705 -0.003077158 0.000296400 -0.009658080 -0.001799753 -0.006761187 -0.000266349 -0.003462834 -0.000438775 0.006728881 0.001181584 -0.001914513 -0.003755080 0.015660604 0.002315056 0.006366531 0.000385701 -0.001225190 -0.005375634 0.003987032 -0.002034866 0.001575654 -0.006422953 -0.001408548 0.004271096 -0.005033008 0.003525754 0.002056307 0.005507857 0.002648179 0.006585424 -0.000395672 -0.007082077 -0.002414895 0.000458406 -0.002527443 -0.006550666 0.005342024 -0.006357207 0.001694823 -0.000139939 -0.003350292 -0.004856079 0.013646609 0.006099052 -0.002049979 -0.001755104 0.000393278 0.006542122 0.000472700 0.002137279 -0.004904489 -0.003195867 0.004356665 -0.004085749 0.014241485 0.019631250 0.006634575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.487068496650 -807.487077959320 -0.000009462670 -807.487077926551 0.000000032769 -807.487078012953 -0.000000086402 -807.487078016548 -0.000000003595 -807.487078017995 -0.000000001447 -807.487078017999 -0.000000000004 -807.487078017981 0.000000000017 -807.487078018 8 8.032301539419e+02 -4.890152864223e+03 1.771829156049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15940 0.83092 0.83216 0.73629 0.90626 0.90601 1.19482 0.06638 0.04964 0.39669 1.15976 0.83029 0.88664 0.74828 1.02326 0.93202 0.97029 0.05812 0.15032 0.26241 1.17427 0.81385 0.71545 0.71843 0.85277 0.86368 0.92725 0.03279 0.02199 0.14232 1.17431 0.81406 0.72499 0.65119 0.86368 0.88799 0.89961 0.06748 0.19901 0.17229 1.17439 0.81383 0.75088 0.44334 0.80936 0.87885 0.89565 0.13125 -0.08827 -0.17886 1.17445 0.81376 0.75816 0.46778 0.90622 0.81593 0.81400 -0.01380 0.14814 0.18576 1.17439 0.81380 0.75357 0.42282 0.81167 0.89329 0.87815 0.12134 -0.09169 -0.12565 1.17423 0.81411 0.71748 0.71924 0.85608 0.93824 0.88999 0.10345 0.24512 0.16170 1.17426 0.81413 0.72275 0.66918 0.87770 0.89579 0.89992 0.11887 0.20065 0.17954 1.17441 0.81384 0.75391 0.43239 0.90597 0.84062 0.82943 -0.13751 0.03244 0.03189 1.17435 0.81416 0.73098 0.63429 0.86689 0.88277 0.87307 0.06626 0.14234 0.16613 1.17440 0.81399 0.75355 0.55021 0.80592 0.89890 0.90729 0.20682 0.14422 0.19472 1.17439 0.81401 0.75198 0.55707 0.81142 0.89403 0.90773 0.19633 0.13234 0.20265 1.17441 0.81401 0.75598 0.53626 0.91471 0.85021 0.84127 0.09619 0.13089 0.20325 1.17441 0.81414 0.75350 0.53356 0.81025 0.88993 0.90646 0.21952 0.04422 0.10478 1.17441 0.81415 0.75407 0.53484 0.80795 0.90655 0.89133 0.19683 0.15553 0.00806 1.17439 0.81413 0.75432 0.51796 0.93042 0.85205 0.83486 0.14038 0.08442 0.08952 1.17441 0.81415 0.76833 0.49764 0.86627 0.87015 0.85074 0.14604 0.19027 0.20164 1.17429 0.81433 0.73347 0.69307 0.94284 0.80428 0.92800 0.21748 0.10193 0.21480 1.17431 0.81432 0.73460 0.68247 0.79645 0.94394 0.93047 0.09386 0.23188 0.21641 0.51152 0.25871 0.51473 0.26721 0.51430 0.24595 0.51492 0.27116 0.51329 0.26061 0.51381 0.27097 0.50992 0.24706 0.51001 0.32051 0.51595 0.24889 0.51702 0.24185 0.51708 0.24965 0.51603 0.24574 0.51620 0.25707 0.51620 0.25817 0.51402 0.25720 0.51701 0.24431 0.51525 0.25234 0.50818 0.30646 0.51345 0.26909 0.51385 0.25745 0.51346 0.26797 0.50898 0.30655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H -0.078565 -0.021391 -0.262802 -0.454603 0.369573 -0.070418 0.348306 -0.619647 -0.552807 0.322627 -0.351235 -0.450017 -0.441949 -0.317172 -0.250756 -0.243718 -0.192452 -0.379643 -0.624516 -0.618703 0.229771 0.218060 0.239754 0.213919 0.226097 0.215214 0.243024 0.169477 0.235155 0.241125 0.233265 0.238230 0.226731 0.225626 0.228775 0.238687 0.232417 0.185362 0.217454 0.228705 0.218570 0.184471 0.00000 -3.43099521e-01 3.35208170e-01 -4.12300764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8721 0.8520 -1.0480 1.6077 -107.7524 -115.0275 -119.2028 1.0956 7.7847 -3.3489 6.2418 -1.0332 -5.2085 1.0956 7.7847 -3.3489 -75.8351 32.3927 7.0491 8.5211 -12.8318 0.0550 -8.5217 23.5827 -4.5548 12.1201 -4018.1779 -3106.3869 -819.4423 131.3122 -0.6861 138.5211 -8.0457 20.3118 -2.3019 -1168.3924 -865.5130 -667.9681 -12.5252 -13.0487 44.9930 0 -807.487078 6.302E-9 1.387E-5 4.6406134,-0.768188,-3.8724254,0.8145692,5.7877503,-2.4898049 C01 [X(C18H22N2)] -0.3430995 0.3352082 -0.4123008 @ -0.000012997 0.000008405 -0.000018111 -0.000017988 -0.000000733 -0.000004012 0.000002588 0.000060496 0.000027848 0.000005977 -0.000032267 -0.000024507 0.000003256 -0.000026927 0.000015945 0.000002533 -0.000002890 -0.000021455 -0.000013260 -0.000009113 -0.000026022 0.000016610 0.000008150 -0.000001490 0.000000138 -0.000012306 0.000015814 -0.000025323 -0.000007442 -0.000013756 -0.000013241 0.000025000 0.000012175 0.000012207 0.000015114 -0.000008776 0.000009836 -0.000003620 0.000018266 0.000005447 -0.000027382 0.000021443 -0.000005422 0.000000944 -0.000010856 -0.000007032 -0.000004857 -0.000000847 0.000001365 0.000010756 -0.000011425 0.000011195 0.000009318 0.000010615 0.000003270 -0.000046950 -0.000027001 0.000056896 -0.000000596 -0.000013999 0.000001980 -0.000001784 -0.000008620 0.000002915 0.000010286 0.000012282 0.000012007 0.000010433 0.000009314 -0.000006348 -0.000003394 0.000005262 -0.000008275 -0.000003255 -0.000000310 -0.000000422 0.000004695 0.000003473 0.000000703 0.000001725 0.000001273 -0.000003054 0.000000745 0.000002297 -0.000005691 -0.000002500 0.000005842 -0.000006461 -0.000000985 -0.000004681 -0.000004172 -0.000003094 -0.000004556 0.000005355 -0.000000745 -0.000000379 -0.000004213 0.000001884 -0.000005052 -0.000001577 -0.000004577 -0.000006000 0.000006251 -0.000006495 0.000006571 -0.000001417 0.000001314 -0.000003796 0.000007237 0.000011556 0.000012066 -0.000006029 0.000001964 0.000008969 0.000004976 0.000018602 0.000016136 -0.000014503 -0.000003395 0.000006135 -0.000007319 -0.000000239 0.000007819 -0.000007999 0.000004161 -0.000003897 244.2059999999999 AuxInfo=1/0/N:19,20,16,15,17,13,14,12,8,9,4,18,11,7,10,5,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,18.3,19.2/rA:42NN2CCC3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s7;s8;s6s9;s1s4;s5;s7;s10;s12;s13s15;s14;s2s17;s1;s1;s3;s4;s4;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000031732 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,16,15,17,13,14,12,8,9,4,18,11,7,10,5,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,18.3,19.2/rA:42NN2CCC3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s7;s8;s6s9;s1s4;s5;s7;s10;s12;s13s15;s14;s2s17;s1;s1;s3;s4;s4;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28127.inp" -scrdir="/scratch/" chk=000031732-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 000031732 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 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000072 0.102961 0.020072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.365214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.6065127617 244 568 244 72 72 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,16,15,17,13,14,12,8,9,4,18,11,7,10,5,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,18.3,19.2/rA:42NN2CCC3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s7;s8;s6s9;s1s4;s5;s7;s10;s12;s13s15;s14;s2s17;s1;s1;s3;s4;s4;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426520 0.000000 3.915325 2.403784 0.000000 2.518695 3.127766 1.571343 0.000000 4.462790 3.737372 1.528699 2.585887 0.000000 5.043772 1.378178 1.536950 2.534146 2.629807 0.000000 5.059070 4.593011 2.598549 3.318413 1.425036 3.271641 0.000000 5.346961 4.507925 3.047206 3.464858 2.562239 3.145959 1.519610 0.000000 6.300686 3.887777 3.271999 4.035287 3.168677 2.639132 2.543452 1.548336 0.000000 5.997525 2.448815 2.661133 3.523568 3.221740 1.429130 3.266351 2.629813 1.527818 0.000000 1.482875 4.381058 2.589652 1.542089 3.105528 3.907516 3.940735 4.470636 5.321945 4.967464 0.000000 4.928745 4.591112 2.528604 3.531407 1.418454 3.734412 2.445017 3.848555 4.445655 4.466150 3.519476 0.000000 5.943702 5.921318 3.879932 4.572103 2.452970 4.623591 1.416866 2.539038 3.572361 4.529591 4.886216 2.798449 0.000000 7.116015 2.796758 3.905741 4.672735 4.604763 2.432406 4.649628 3.871981 2.510778 1.422812 6.172608 5.775627 5.846109 0.000000 5.844397 5.926791 3.847474 4.740237 2.473217 4.970231 2.844552 4.362151 5.110673 5.464249 4.567763 1.412706 2.437523 6.779244 0.000000 6.300077 6.497326 4.380008 5.169284 2.854305 5.336728 2.469314 3.849913 4.755848 5.493844 5.161574 2.439951 1.412879 6.813366 1.412031 0.000000 7.400946 2.429889 4.330967 5.029878 5.329803 2.806717 5.678040 5.066189 3.828038 2.467823 6.491177 6.373652 6.938870 1.407153 7.521470 7.773337 0.000000 6.597907 1.357291 3.688839 4.337161 4.925288 2.368287 5.603671 5.275687 4.326723 2.801444 5.664592 5.820778 6.920684 2.410881 7.101977 7.586535 1.412344 0.000000 1.477094 5.426810 4.535128 3.098891 5.443348 5.389910 6.162081 6.286699 7.002241 6.427932 2.474146 5.962419 7.196401 7.337710 7.035016 7.592844 7.369159 6.447143 0.000000 1.477454 6.741929 5.022127 3.815397 5.258996 6.314047 5.811161 6.310005 7.429519 7.270121 2.452544 5.415408 6.419485 8.465843 6.076234 6.547287 8.798472 7.969347 2.441369 0.000000 4.122932 2.369262 1.107341 2.141352 2.135155 2.088618 3.462214 4.111789 4.223902 3.418926 2.730370 2.539253 4.586218 4.484492 3.951548 4.794479 4.625161 3.708827 4.580278 5.128334 0.000000 2.710629 3.729471 2.229020 1.104811 2.881863 2.900267 3.116872 2.891387 3.665813 3.469743 2.160418 4.030934 4.352413 4.628326 5.056881 5.189009 5.203794 4.778062 3.423334 3.986360 3.084340 0.000000 2.814374 2.723323 2.162354 1.105685 3.500113 2.601173 4.280702 4.228170 4.508660 3.677949 2.188552 4.414156 5.597746 4.560630 5.709072 6.210668 4.637305 3.800691 2.826606 4.236799 2.451806 1.781645 0.000000 6.067039 5.579964 4.128418 4.444308 3.458952 4.223340 2.151608 1.105923 2.165214 3.530854 5.321675 4.596571 2.592246 4.611764 4.826226 4.004337 5.906073 6.265712 7.087213 6.909365 5.181197 3.739685 5.231359 0.000000 4.571499 4.378445 2.958887 2.864644 2.885044 3.129260 2.184760 1.105702 2.178496 2.829868 3.916994 4.235944 3.305955 4.021647 4.916950 4.543476 5.078694 5.176320 5.433127 5.625201 4.062744 2.043741 3.555699 1.772551 0.000000 6.924975 4.550364 4.225851 4.764307 4.224393 3.440108 3.470794 2.171324 1.108039 2.140020 6.107857 5.528169 4.378477 2.594360 6.142381 5.658421 3.978771 4.745672 7.552735 8.094528 5.202232 4.224498 5.124638 2.383307 2.568579 0.000000 7.086501 4.389757 3.769727 4.805030 3.359648 3.195582 2.694868 2.166510 1.109550 2.156508 5.980006 4.404641 3.397572 2.940646 4.873252 4.452428 4.232089 4.783409 7.861231 8.127151 4.583260 4.563931 5.342958 2.540964 3.079898 1.771519 0.000000 2.165979 4.327473 2.808210 2.184931 3.430689 4.123163 4.544121 5.242707 5.920673 5.372434 1.124145 3.511397 5.450788 6.507501 4.640693 5.503550 6.642718 5.634867 2.725644 2.852750 2.481361 3.089726 2.532321 6.164436 4.813678 6.788465 6.477289 0.000000 2.099206 4.983285 2.809760 2.169832 2.731360 4.270453 3.409863 4.190198 5.253104 5.181145 1.105831 2.951855 4.104403 6.507019 3.751362 4.260776 7.006777 6.297218 3.397107 2.547870 3.062766 2.514505 3.092334 4.916860 3.800241 6.089200 5.790002 1.790194 0.000000 4.925212 4.457133 2.696942 3.666825 2.171543 3.911874 3.436282 4.729033 5.174616 4.897984 3.488308 1.096961 3.895409 6.107422 2.172959 3.431800 6.475865 5.714338 5.785967 5.381784 2.236961 4.412911 4.372669 5.572280 4.996985 6.268414 5.171579 3.130559 3.132125 0.000000 6.629216 6.690465 4.764446 5.335833 3.442350 5.340295 2.170929 2.723076 3.773790 4.995708 5.715083 3.895734 1.097304 6.220343 3.431581 2.175269 7.435234 7.588647 7.901767 7.084051 5.568131 4.925517 6.342825 2.306828 3.525661 4.349853 3.561688 6.388170 4.932234 4.992689 0.000000 7.947936 3.894057 4.819622 5.550059 5.319423 3.428890 5.105890 4.140348 2.665070 2.174866 7.053527 6.514150 6.170331 1.097310 7.379952 7.233300 2.173019 3.413384 8.223863 9.282535 5.482882 5.347942 5.503952 4.650968 4.385304 2.345072 2.956941 7.473725 7.310332 6.957401 6.367777 0.000000 6.460042 6.687598 4.706877 5.580413 3.460611 5.858847 3.940234 5.457611 6.162470 6.441753 5.214247 2.178894 3.435944 7.717218 1.095747 2.182301 8.374275 7.870243 7.627066 6.513989 4.608811 5.996646 6.505466 5.901394 5.996818 7.205270 5.864420 5.111171 4.394243 2.500654 4.343929 8.344727 0.000000 7.182654 7.576015 5.475532 6.222972 3.950050 6.409423 3.458626 4.718965 5.632860 6.487301 6.123039 3.437909 2.180929 7.771722 2.182691 1.095781 8.776601 8.641207 8.527621 7.281497 5.866275 6.193872 7.279534 4.675172 5.444414 6.459118 5.233921 6.461128 5.155854 4.342833 2.506755 8.113212 2.523027 0.000000 8.390891 3.414626 5.422326 6.074595 6.410670 3.900883 6.710886 6.021293 4.699360 3.466240 7.537524 7.436384 7.939363 2.188667 8.562850 8.791537 1.094487 2.186394 8.263271 9.809990 5.676357 6.217596 5.608005 6.785000 6.037268 4.676152 5.036248 7.670965 8.085285 7.518536 8.380553 2.526552 9.401192 9.772173 0.000000 7.082149 2.086335 4.486141 5.021370 5.798059 3.336877 6.596578 6.336597 5.422874 3.896855 6.222003 6.568494 7.909689 3.420900 7.890228 8.491346 2.192199 1.096481 6.733563 8.437291 4.297242 5.568130 4.329012 7.342468 6.184526 5.823947 5.857706 6.045977 6.954187 6.308615 8.623618 4.344401 8.579886 9.551055 2.543957 0.000000 2.130786 4.704042 4.197233 2.767426 5.315468 4.766184 6.000721 5.919095 6.442570 5.742391 2.738740 6.035758 7.177589 6.514319 7.214259 7.722429 6.472740 5.595112 1.102733 3.399672 4.325388 3.045799 2.174990 6.765537 5.026953 6.912294 7.359746 3.055747 3.765624 5.899610 7.854931 7.391198 7.902698 8.717113 7.315694 5.869476 0.000000 2.174848 5.534701 4.799010 3.583224 5.753966 5.692698 6.671771 6.964506 7.592690 6.883838 2.803417 6.067927 7.686456 7.762511 7.178168 7.919972 7.647869 6.569269 1.121012 2.793336 4.578379 4.171251 3.231508 7.836953 6.209360 8.232919 8.375300 2.582884 3.744596 5.690764 8.490890 8.723901 7.645221 8.856095 8.527970 6.716468 1.799254 0.000000 2.118516 6.420662 5.556208 4.056624 6.399926 6.366597 6.993493 7.021997 7.808244 7.311372 3.419716 6.938745 7.973807 8.183706 7.933588 8.407484 8.230878 7.367932 1.104915 2.648907 5.668362 4.178298 3.790753 7.729017 6.091332 8.267431 8.716355 3.752164 4.207107 6.811172 8.597918 9.015742 8.520477 9.294957 9.082299 7.631994 1.782578 1.801486 0.000000 2.122225 7.036668 5.038641 4.008571 4.950976 6.414083 5.333382 5.943568 7.204540 7.256210 2.676634 5.025592 5.733966 8.543631 5.463305 5.800282 9.031950 8.304572 3.396134 1.104536 5.252080 4.048483 4.672073 6.424050 5.367099 7.888357 7.821121 3.218105 2.294222 5.153946 6.339398 9.295820 5.891676 6.438816 10.078576 8.879920 4.230500 3.810718 3.646464 0.000000 2.122363 7.541962 5.948372 4.611812 6.240150 7.144811 6.680042 7.026286 8.171656 8.037119 3.405998 6.481701 7.281395 9.179323 7.110551 7.486870 9.500955 8.703193 2.668695 1.105269 6.112079 4.630884 4.910642 7.550595 6.243003 8.738902 8.938385 3.852932 3.568946 6.480544 7.852107 9.959887 7.559901 8.180674 10.475860 9.142192 3.653019 3.128007 2.395599 1.788187 0.000000 2.181191 6.961762 5.329353 4.294111 5.591392 6.676177 6.343890 7.010515 8.049016 7.770920 2.804078 5.508015 6.918432 8.954406 6.174779 6.849836 9.175244 8.217571 2.786397 1.120861 5.202431 4.704418 4.637137 7.682841 6.413714 8.800602 8.674880 2.752700 2.939190 5.269056 7.684823 9.840705 6.449332 7.567529 10.185983 8.587523 3.817497 2.673647 3.082875 1.800209 1.798818 0.000000 C18H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,16,15,17,13,14,12,8,9,4,18,11,7,10,5,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,18.3,19.2/rA:42NN2CCC3C3C3CCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s7;s8;s6s9;s1s4;s5;s7;s10;s12;s13s15;s14;s2s17;s1;s1;s3;s4;s4;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3673132 0.2802458 0.1883069 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12235 LenP2D= 39257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 238 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.188129098614 -807.299528695314 -0.111399596699 -807.479596294948 -0.180067599635 -807.479797516931 -0.000201221983 -807.486684114396 -0.006886597465 -807.487155143540 -0.000471029144 -807.487201500705 -0.000046357164 -807.487205943567 -0.000004442863 -807.487033547117 0.000172396450 -807.487033976496 -0.000000429379 -807.487033904946 0.000000071550 -807.487034143834 -0.000000238888 -807.487034147724 -0.000000003889 -807.487034148108 -0.000000000385 -807.487034148110 -0.000000000001 -807.487034148127 -0.000000000017 -807.487034148 16 8.032304197431e+02 -4.890153123381e+03 1.771829156728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086206. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.28D+02 6.44D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.59D+01 1.46D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.37D-01 4.30D-02. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.45D-05 4.45D-04. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.78D-09 9.02D-06. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.06D-12 8.15D-08. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 8.40D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 578 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.586 28.843 222.331 19.429 -15.528 166.176 336.492 54.103 390.665 59.525 -52.600 338.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4183.899S Mon May 1 06:20:37 2017 -13.99081 -13.97996 -9.94237 -9.93080 -9.92372 -9.91736 -9.91229 -9.90932 -9.90817 -9.90786 -9.90642 -9.90592 -9.90208 -9.90154 -9.90134 -9.90126 -9.90037 -9.90022 -9.89892 -9.88595 -0.86038 -0.82511 -0.78228 -0.74434 -0.73069 -0.70678 -0.68669 -0.66660 -0.65315 -0.62643 -0.61413 -0.58949 -0.56497 -0.55367 -0.54222 -0.52149 -0.51317 -0.49857 -0.45457 -0.44853 -0.43536 -0.42266 -0.41659 -0.41195 -0.40704 -0.39799 -0.39243 -0.38252 -0.37370 -0.36908 -0.36132 -0.35559 -0.35151 -0.34341 -0.33672 -0.33655 -0.33161 -0.32306 -0.31400 -0.30834 -0.30661 -0.29873 -0.29644 -0.28899 -0.27901 -0.27281 -0.24691 -0.22240 -0.21917 -0.21267 -0.19554 -0.15131 -0.05830 -0.04288 -0.03362 -0.03247 0.07476 0.08140 0.08497 0.09607 0.09712 0.10289 0.10829 0.11335 0.11402 0.11901 0.12918 0.13050 0.13405 0.13639 0.14044 0.14446 0.14925 0.15059 0.15217 0.16183 0.16609 0.17124 0.17924 0.18421 0.19192 0.19510 0.19889 0.20146 0.20549 0.21017 0.21912 0.22292 0.22597 0.23570 0.24267 0.24727 0.25235 0.25500 0.26253 0.26649 0.27530 0.28033 0.28476 0.28922 0.29811 0.30932 0.31434 0.31502 0.32596 0.33212 0.33474 0.33707 0.34007 0.34896 0.35818 0.35883 0.35998 0.36418 0.37104 0.37581 0.37772 0.38199 0.38797 0.39422 0.40239 0.40473 0.40906 0.41301 0.41658 0.42163 0.43455 0.44284 0.44871 0.46065 0.46499 0.47026 0.49207 0.50228 0.50466 0.50788 0.52555 0.54172 0.54576 0.55514 0.55831 0.57178 0.57948 0.60612 0.61221 0.62490 0.63138 0.63642 0.65471 0.66103 0.67223 0.68924 0.70086 0.70830 0.72032 0.74464 0.76582 0.77604 0.80883 0.82477 0.83973 0.85307 0.87780 0.89807 0.90601 0.91463 0.92297 0.93224 0.95464 0.96493 0.97692 0.99361 1.00515 1.01347 1.01755 1.03092 1.05093 1.06314 1.08116 1.08922 1.09700 1.10925 1.11579 1.12890 1.13909 1.14817 1.17044 1.18624 1.21682 1.22227 1.23484 1.24693 1.25007 1.26687 1.29590 1.32256 1.36503 1.39478 1.42795 1.44000 1.49867 1.49940 1.53056 1.59897 22.32871 22.41270 22.50946 22.53813 22.55221 22.58509 22.59582 22.60335 22.61036 22.62713 22.67591 22.68678 22.69226 22.70053 22.71345 22.74803 22.75931 22.80609 31.54534 31.55864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H -0.078434 -0.021289 -0.262459 -0.454803 0.369305 -0.071037 0.348492 -0.619869 -0.552860 0.323270 -0.351212 -0.449950 -0.442045 -0.317180 -0.250794 -0.243680 -0.192418 -0.379684 -0.624597 -0.618769 0.229753 0.218076 0.239757 0.213941 0.226090 0.215211 0.243007 0.169496 0.235174 0.241163 0.233285 0.238208 0.226759 0.225617 0.228773 0.238698 0.232432 0.185365 0.217463 0.228703 0.218576 0.184468 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 N N C C C C C C C C C C C C C C C C C C -0.078434 -0.021289 -0.032706 0.003031 0.369305 -0.071037 0.348492 -0.179839 -0.094642 0.323270 0.053458 -0.208787 -0.208760 -0.078971 -0.024035 -0.018062 0.036355 -0.140986 0.010663 0.012978 0.00000 -4.01558617e-01 2.72060080e-01 -4.05947532e-01 2.13585940e+02 2.88431783e+01 2.22330932e+02 1.94293876e+01 -1.55279002e+01 1.66175712e+02 -23.1654 -9.2941 -4.1849 -0.0005 0.0001 0.0004 4.4329 30.6836 41.5774 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 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|A|A|A|A|A|A|A|A|A -21.2684 30.4720 41.5442 53.8104 90.6691 100.9116 134.4499 144.8082 184.0623 220.1102 220.4195 236.6321 245.3966 270.1416 295.8820 312.7892 334.7040 344.7536 383.2177 418.8310 430.9248 454.9195 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