Gaussian 09 GINC-KIMIK2019 CBGUSER 000231113 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7975.inp" -scrdir="/scratch/" chk=000231113.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 000231113 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 20 20 20 9 19 8 14 19 6 10 11 21 7 22 23 8 9 12 14 24 25 26 27 28 29 13 15 14 16 17 30 18 31 18 32 33 20 34 35 36 1.3911 1.4023 1.2116 1.2079 1.2006 1.5494 1.5314 1.5319 1.1214 1.4948 1.116 1.1112 1.5079 1.3452 1.4992 1.507 1.0986 1.0951 1.094 1.098 1.0951 1.095 1.4074 1.3976 1.4954 1.3973 1.4022 1.0947 1.4021 1.0943 1.3949 1.0907 1.0906 1.4847 1.1044 1.1038 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 10 10 11 5 5 5 7 7 22 6 6 8 2 2 7 1 1 7 5 5 5 24 24 25 5 5 5 27 27 28 8 8 13 12 12 14 3 3 9 12 12 17 13 13 18 15 15 18 16 16 17 1 1 4 19 19 19 34 34 35 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 20 20 20 19 10 11 21 11 21 21 7 22 23 22 23 23 8 9 9 7 12 12 7 14 14 24 25 26 25 26 26 27 28 29 28 29 29 13 15 15 14 16 16 9 13 13 17 30 30 18 31 31 18 32 32 17 33 33 4 20 20 34 35 36 35 36 36 120.7365 111.5665 111.4401 106.419 111.1473 108.0348 107.9931 114.0141 108.4663 109.773 108.9852 110.0529 105.1558 115.6051 125.15 119.2427 121.6794 121.3735 116.9465 124.0211 110.5757 125.2613 111.61 111.2884 111.5663 107.3536 107.1905 107.5994 111.2833 111.8677 111.2534 107.462 107.5321 107.2137 121.3566 118.8838 119.7564 120.7968 120.0607 119.1409 122.2142 123.1946 114.591 120.0575 119.4177 120.5242 119.9402 119.4979 120.5615 120.1149 119.678 120.2068 120.0684 119.7018 120.2296 121.9233 106.8914 131.1835 110.3553 112.6082 111.1154 106.8096 107.42 108.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 10 10 10 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 10 10 10 21 21 21 5 5 22 22 23 23 6 6 9 9 6 6 8 8 2 2 7 7 1 1 7 7 8 8 15 15 8 8 13 13 12 12 16 16 12 12 14 14 12 12 30 30 13 13 31 31 15 15 32 32 1 1 1 4 4 4 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 9 9 19 19 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 7 14 4 20 7 22 23 7 22 23 7 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 9 8 9 8 9 2 12 2 12 1 14 1 14 13 15 13 15 3 13 3 13 14 16 14 16 17 30 17 30 3 9 3 9 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 34 35 36 34 35 36 -74.1206 110.0147 6.0483 -174.3959 73.8733 -164.5081 -50.1174 -51.0152 70.6035 -175.0059 -168.5119 -46.8933 67.4974 -56.2392 -176.1508 63.6546 68.8124 -51.0991 -171.2937 -172.876 67.2124 -52.9822 -48.132 72.0897 -168.0259 -173.2546 -53.0329 66.8516 68.4088 -171.3696 -51.4851 94.3022 -86.2477 -27.0291 152.421 -141.8579 37.5922 9.2139 -170.4979 -170.2708 10.0174 6.5426 -178.2002 -174.0258 1.2315 169.5349 -9.8097 -10.7524 169.903 -15.8935 164.2529 168.3043 -11.5493 0.1866 -179.3366 179.5255 0.0023 179.7162 0.0068 0.3609 -179.3485 -169.3821 10.4699 10.1454 -170.0026 -0.3591 179.4164 -179.8901 -0.1147 -0.3682 179.8395 179.338 -0.4544 0.3532 -179.8447 -179.4199 0.3823 0.0101 -179.791 179.8014 0.0003 107.4136 -11.8369 -133.5364 -73.0873 167.6622 45.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10501 LenP2D= 34206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.71D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00244 0.00337 0.00350 0.00558 0.00855 0.01075 0.01190 0.01383 0.01599 0.01717 0.01785 0.02077 0.02086 0.02089 0.02097 0.02112 0.02120 0.02132 0.02948 0.03321 0.03926 0.04450 0.04731 0.04800 0.04906 0.05281 0.05421 0.05437 0.05514 0.05553 0.05593 0.07387 0.07646 0.09639 0.13041 0.13215 0.15286 0.15641 0.15995 0.16000 0.16000 0.16001 0.16002 0.16007 0.16010 0.16023 0.16096 0.16268 0.16870 0.17535 0.19152 0.21392 0.22000 0.22665 0.22882 0.24504 0.24757 0.24906 0.25006 0.25045 0.25117 0.25438 0.26940 0.27976 0.28956 0.29235 0.29582 0.30485 0.31255 0.31463 0.31727 0.32055 0.32408 0.32643 0.33174 0.33202 0.33493 0.33501 0.33596 0.33985 0.34169 0.34238 0.34242 0.34280 0.34320 0.34396 0.34663 0.34734 0.34844 0.35833 0.40231 0.41617 0.44897 0.45680 0.45830 0.46819 0.47171 0.56174 0.76991 0.93833 1.00151 RFO step: Lambda=-1.44789569D-07. 1 2 0.00077503 0.00000067 0.00000065 0.00000025 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 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 2.66286 2.73762 2.40578 2.40060 2.33933 2.97261 2.92159 2.92275 2.09833 2.85425 2.08818 2.08820 2.83319 2.60280 2.83028 2.83146 2.08894 2.09052 2.08793 2.08610 2.09131 2.08975 2.68825 2.67347 2.81331 2.67436 2.66667 2.06812 2.66551 2.06825 2.67827 2.06942 2.06931 2.84284 2.08815 2.08249 2.07789 2.06112 1.96414 1.96916 1.82397 1.93710 1.88212 1.87976 2.01339 1.87889 1.88372 1.87889 1.90550 1.90108 2.06379 2.15222 2.06603 2.09672 2.10747 2.07840 2.10061 2.00756 2.17068 1.94304 1.92350 1.94657 1.88155 1.87614 1.89074 1.94759 1.94053 1.92361 1.87769 1.89623 1.87586 2.10859 2.08610 2.08848 2.09870 2.09608 2.08841 2.10202 2.14041 2.04019 2.09609 2.06578 2.12131 2.09345 2.06759 2.12214 2.09722 2.09316 2.09281 2.09504 2.09437 2.09377 2.12874 1.90497 2.24882 1.89230 1.93380 1.92158 1.87792 1.90568 1.93143 -2.21236 1.02483 0.39821 -2.77893 1.18979 -2.99555 -0.94601 -1.01874 1.07911 3.12865 -3.05591 -0.95806 1.09148 -1.12435 3.07192 0.97116 1.10127 -0.98565 -3.08641 -3.12685 1.06942 -1.03134 -0.86459 1.23188 -2.97304 -3.08747 -0.99100 1.08727 1.13921 -3.04751 -0.96924 1.58702 -1.60691 -0.51082 2.57843 -2.57205 0.51720 0.06688 -3.11166 -3.02501 0.07965 0.05710 3.09371 -3.13689 -0.10028 3.06981 -0.06723 -0.03461 3.11153 0.00668 3.11318 -3.03496 0.07154 0.00670 -3.13301 -3.13945 0.00402 3.13613 -0.00307 -0.00097 -3.14017 3.08473 -0.02093 -0.05873 3.11879 -0.00431 3.13570 3.13914 -0.00403 -0.00179 3.14110 3.13733 -0.00296 0.00155 -3.14153 -3.13841 0.00169 0.00150 -3.13860 -3.14139 0.00169 1.37132 -0.68579 -2.82813 -1.80899 2.41709 0.27475 -0.00009 -0.00017 -0.00005 -0.00006 0.00011 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00013 -0.00036 -0.00009 -0.00008 0.00017 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00004 0.00006 -0.00007 0.00000 0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00007 0.00002 0.00004 -0.00009 0.00010 -0.00002 0.00006 -0.00004 -0.00003 -0.00002 0.00009 0.00002 -0.00010 0.00000 0.00002 -0.00006 0.00015 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00011 0.00008 0.00003 0.00008 -0.00008 0.00000 0.00007 -0.00011 -0.00005 0.00002 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00022 -0.00022 -0.00022 0.00012 -0.00001 0.00008 -0.00016 0.00017 -0.00088 -0.00042 0.00005 0.00053 0.00032 0.00024 0.00032 0.00023 0.00015 0.00023 0.00022 0.00014 0.00022 0.00034 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-0.00009 0.00015 -0.00007 0.00006 -0.00018 0.00013 -0.00051 0.00008 -0.00082 -0.00056 0.00049 0.00049 0.00047 0.00033 0.00033 0.00031 0.00028 0.00028 0.00026 0.00048 0.00035 0.00055 0.00072 0.00059 0.00079 0.00062 0.00050 0.00069 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00009 0.00012 0.00014 0.00001 0.00000 -0.00016 -0.00016 0.00000 0.00000 0.00049 0.00029 0.00049 0.00029 -0.00001 -0.00067 -0.00002 -0.00068 -0.00009 -0.00015 0.00011 0.00005 -0.00009 0.00003 0.00052 0.00065 -0.00013 -0.00004 -0.00008 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00007 -0.00020 -0.00017 -0.00030 0.00001 -0.00002 0.00010 0.00008 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00001 0.00005 0.00005 0.00008 0.00280 0.00269 0.00248 0.00310 0.00300 0.00278 2.66286 2.73683 2.40567 2.40047 2.33956 2.97257 2.92163 2.92270 2.09837 2.85435 2.08820 2.08817 2.83324 2.60269 2.83033 2.83163 2.08885 2.09050 2.08795 2.08607 2.09126 2.08971 2.68822 2.67346 2.81324 2.67437 2.66666 2.06811 2.66549 2.06825 2.67824 2.06942 2.06930 2.84288 2.08822 2.08242 2.07787 2.06138 1.96395 1.96940 1.82399 1.93719 1.88202 1.87969 2.01338 1.87908 1.88370 1.87879 1.90552 1.90098 2.06371 2.15242 2.06591 2.09674 2.10741 2.07842 2.10068 2.00736 2.17076 1.94311 1.92362 1.94646 1.88155 1.87622 1.89057 1.94754 1.94061 1.92353 1.87770 1.89627 1.87587 2.10863 2.08607 2.08847 2.09866 2.09607 2.08845 2.10199 2.14048 2.04016 2.09610 2.06579 2.12129 2.09346 2.06760 2.12212 2.09722 2.09314 2.09283 2.09503 2.09436 2.09379 2.12879 1.90527 2.24848 1.89221 1.93395 1.92151 1.87798 1.90550 1.93156 -2.21287 1.02491 0.39738 -2.77948 1.19028 -2.99506 -0.94553 -1.01841 1.07944 3.12896 -3.05563 -0.95778 1.09174 -1.12387 3.07227 0.97171 1.10199 -0.98505 -3.08562 -3.12622 1.06992 -1.03064 -0.86462 1.23189 -2.97301 -3.08750 -0.99099 1.08729 1.13930 -3.04738 -0.96910 1.58703 -1.60691 -0.51098 2.57827 -2.57205 0.51720 0.06737 -3.11136 -3.02452 0.07993 0.05709 3.09304 -3.13691 -0.10096 3.06972 -0.06738 -0.03450 3.11159 0.00658 3.11321 -3.03444 0.07219 0.00657 -3.13306 -3.13953 0.00403 3.13615 -0.00304 -0.00099 -3.14019 3.08466 -0.02114 -0.05890 3.11850 -0.00430 3.13568 3.13925 -0.00395 -0.00177 3.14108 3.13735 -0.00299 0.00153 -3.14159 -3.13840 0.00166 0.00151 -3.13856 -3.14134 0.00178 1.37411 -0.68310 -2.82565 -1.80589 2.42008 0.27753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000021 0.003650 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 20 20 20 9 19 8 14 19 6 10 11 21 7 22 23 8 9 12 14 24 25 26 27 28 29 13 15 14 16 17 30 18 31 18 32 33 20 34 35 36 1.4091 1.4487 1.2731 1.2703 1.2379 1.573 1.546 1.5467 1.1104 1.5104 1.105 1.105 1.4993 1.3773 1.4977 1.4983 1.1054 1.1063 1.1049 1.1039 1.1067 1.1058 1.4226 1.4147 1.4887 1.4152 1.4111 1.0944 1.4105 1.0945 1.4173 1.0951 1.095 1.5044 1.105 1.102 1.0996 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 6 6 10 10 11 5 5 5 7 7 22 6 6 8 2 2 7 1 1 7 5 5 5 24 24 25 5 5 5 27 27 28 8 8 13 12 12 14 3 3 9 12 12 17 13 13 18 15 15 18 16 16 17 1 1 4 19 19 19 34 34 35 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 20 20 20 19 10 11 21 11 21 21 7 22 23 22 23 23 8 9 9 7 12 12 7 14 14 24 25 26 25 26 26 27 28 29 28 29 29 13 15 15 14 16 16 9 13 13 17 30 30 18 31 31 18 32 32 17 33 33 4 20 20 34 35 36 35 36 36 118.0934 112.5372 112.8244 104.5058 110.9876 107.8378 107.7021 115.3588 107.6522 107.9291 107.6526 109.1769 108.9238 118.2463 123.3132 118.3748 120.1333 120.7491 119.0833 120.3563 115.0246 124.3709 111.3277 110.2083 111.5304 107.8049 107.4947 108.3313 111.5889 111.1842 110.215 107.5837 108.6461 107.4786 120.8131 119.525 119.6614 120.2468 120.0963 119.6568 120.437 122.6363 116.8944 120.0972 118.3607 121.542 119.946 118.4641 121.5898 120.1617 119.9292 119.9091 120.0369 119.9987 119.9643 121.968 109.147 128.8478 108.421 110.7985 110.0982 107.5968 109.1875 110.663 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 9 9 10 10 10 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 10 10 10 21 21 21 5 5 22 22 23 23 6 6 9 9 6 6 8 8 2 2 7 7 1 1 7 7 8 8 15 15 8 8 13 13 12 12 16 16 12 12 14 14 12 12 30 30 13 13 31 31 15 15 32 32 1 1 1 4 4 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 9 9 19 19 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 7 14 4 20 7 22 23 7 22 23 7 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 9 8 9 8 9 2 12 2 12 1 14 1 14 13 15 13 15 3 13 3 13 14 16 14 16 17 30 17 30 3 9 3 9 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 34 35 36 34 35 -126.759 58.7184 22.8157 -159.2208 68.1699 -171.6325 -54.2022 -58.3693 61.8284 179.2586 -175.0905 -54.8929 62.5374 -64.4203 176.0083 55.6436 63.0981 -56.4733 -176.838 -179.1551 61.2735 -59.0912 -49.5373 70.5815 -170.3425 -176.8988 -56.78 62.2959 65.2718 -174.6094 -55.5334 90.9294 -92.0694 -29.268 147.7331 -147.3677 29.6334 3.8317 -178.2847 -173.3201 4.5634 3.2717 177.2568 -179.7308 -5.7458 175.8872 -3.852 -1.9829 178.2778 0.3826 178.3719 -173.8904 4.0989 0.384 -179.5085 -179.8771 0.2304 179.6867 -0.1761 -0.0556 -179.9184 176.742 -1.1993 -3.365 178.6937 -0.2471 179.6624 179.8597 -0.2307 -0.1023 179.9719 179.756 -0.1697 0.0889 -179.9963 -179.8178 0.097 0.0861 -179.8287 -179.9881 0.0971 78.5707 -39.2927 -162.0397 -103.6477 138.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786213 0.000000 2.673764 5.342350 0.000000 2.277804 5.161488 3.965143 0.000000 3.571984 3.631557 5.678034 4.352742 0.000000 2.987936 2.814532 4.896580 3.230504 1.549354 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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 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 1.13230 0.85931 0.94324 0.90309 1.04940 1.22267 1.18869 0.20487 0.39723 0.37215 1.13245 0.85917 0.97445 0.84653 1.34993 1.05641 0.99635 0.40308 0.22661 0.29138 1.13246 0.85918 0.97705 0.84027 1.35109 1.08648 0.96247 0.40124 0.18963 0.32165 1.13246 0.85919 0.97565 0.83755 1.23279 1.08824 1.09055 0.39608 0.36178 0.19800 1.17435 0.81417 0.72782 0.53547 0.87648 0.87144 0.85502 0.06111 0.07744 0.02336 1.17421 0.81412 0.71627 0.71021 0.88748 0.90490 0.90374 0.17855 0.17527 0.15010 1.17440 0.81366 0.75765 0.41879 0.91692 0.89748 0.77445 -0.09760 -0.10097 0.13046 1.17449 0.81358 0.78670 0.38232 0.94132 0.82658 0.75056 0.23144 0.12527 0.14216 1.17440 0.81364 0.76486 0.40981 0.78872 0.92468 0.83728 -0.01036 0.08271 0.15894 1.17422 0.81429 0.72520 0.69467 0.90974 0.91574 0.89869 0.21566 0.18832 0.18236 1.17421 0.81428 0.72446 0.69883 0.89635 0.91120 0.91860 0.16537 0.21436 0.22343 1.17431 0.81369 0.75362 0.46295 0.92126 0.89889 0.80782 -0.03078 -0.16933 0.12048 1.17431 0.81370 0.75322 0.47296 0.91635 0.90546 0.80834 -0.06933 -0.21287 0.14988 1.17447 0.81361 0.78728 0.34342 0.94246 0.87042 0.71529 0.20002 0.10679 0.17244 1.17436 0.81395 0.75482 0.55664 0.91726 0.93002 0.77569 0.03795 0.21077 0.20843 1.17436 0.81395 0.75532 0.55194 0.91755 0.93032 0.77527 0.03488 0.20852 0.20973 1.17440 0.81409 0.75767 0.52714 0.94386 0.89819 0.77463 0.13506 0.02262 0.18206 1.17440 0.81409 0.75759 0.52863 0.93875 0.89965 0.77819 0.10368 0.03472 0.20055 1.17462 0.81396 0.81489 0.20205 0.83232 0.76585 0.86282 0.09193 0.12690 0.05381 1.17413 0.81434 0.72693 0.71328 0.90329 0.92850 0.93093 0.17175 0.20653 0.20512 0.51297 0.27587 0.50454 0.22839 0.51004 0.24008 0.51325 0.23912 0.51542 0.26820 0.51739 0.27698 0.51292 0.23813 0.51557 0.27325 0.51592 0.26087 0.51098 0.20226 0.51134 0.20305 0.51704 0.23896 0.51706 0.23879 0.50051 0.23845 0.50407 0.22624 0.50389 0.25272 -0.4716 -0.5030 -2.4848 2.5787 -90.4031 -120.8245 -125.0424 0.6566 -1.6971 0.2373 21.6869 -8.7345 -12.9524 0.6566 -1.6971 0.2373 -66.5710 28.4641 -23.3035 8.0694 30.6633 -26.8047 -16.3803 8.1945 -13.8915 -4.1951 -3826.8191 -2200.2723 -620.3530 90.4781 8.3958 18.9541 69.0773 -39.9095 31.5825 -978.4355 -906.9733 -486.8060 -58.5730 -2.6629 -45.1503 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 0 256.16879999999986 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817682 0.000000 2.743982 5.480337 0.000000 2.351616 5.836921 3.058543 0.000000 3.642431 3.617883 5.707475 5.603814 0.000000 2.920245 2.863543 4.944590 4.418524 1.573035 0.000000 2.417527 2.405179 3.673083 3.803193 2.605937 1.510406 0.000000 3.778581 1.273082 4.208326 4.819137 3.492713 2.583120 1.499260 0.000000 1.409126 3.623792 2.405680 2.810960 3.480020 2.542347 1.377345 2.471354 0.000000 3.225929 4.814651 5.352289 5.468976 1.546038 2.594020 3.219095 4.357017 3.514841 0.000000 4.696935 3.229537 6.211770 6.681092 1.546653 2.598863 3.131449 3.383973 4.166086 2.548578 0.000000 4.291467 2.411150 3.692444 5.020053 4.801486 3.952333 2.583392 1.497722 2.885215 5.400298 4.575023 0.000000 3.800439 3.692596 2.422804 4.325150 5.324113 4.466163 2.956823 2.539608 2.545472 5.557558 5.339600 1.422561 0.000000 2.452938 4.211232 1.270340 3.129130 4.802010 3.944690 2.544065 2.939682 1.498343 4.738822 5.198623 2.524604 1.488739 0.000000 5.706185 2.850168 4.873072 6.308247 5.856465 5.099012 3.873540 2.516552 4.299579 6.585262 5.344488 1.414737 2.452972 3.818264 0.000000 4.962622 4.868035 2.879331 5.179222 6.694808 5.881298 4.371860 3.835391 3.847385 6.839979 6.607634 2.458774 1.415208 2.510804 2.832347 0.000000 6.532403 4.260154 5.110495 6.917841 7.119584 6.369836 5.031772 3.814884 5.172168 7.692012 6.605689 2.448480 2.826408 4.315134 1.411141 2.449410 0.000000 6.221896 5.093989 4.288346 6.432078 7.481068 6.699442 5.232865 4.330351 4.991579 7.803382 7.155617 2.832688 2.446494 3.806102 2.451479 1.410528 1.417279 0.000000 1.448684 5.854593 2.873694 1.237919 4.948637 4.040641 3.554357 4.800465 2.450905 4.534965 6.091078 5.129008 4.424322 3.016797 6.510034 5.379800 7.188809 6.705383 0.000000 2.406539 7.168261 3.750181 2.476250 5.655010 5.059190 4.788429 6.124809 3.695668 4.880190 6.888325 6.466896 5.676127 4.198923 7.860712 6.529356 8.492308 7.908359 1.504367 0.000000 4.402829 4.253008 6.683445 6.200789 1.110388 2.140657 3.490329 4.345246 4.397831 2.162158 2.160902 5.744803 6.336197 5.794270 6.745341 7.726588 8.059890 8.490044 5.574380 6.186531 0.000000 3.901931 2.443621 5.732879 5.053663 2.179381 1.105018 2.124768 2.637232 3.354621 3.518035 2.830911 4.111733 4.893988 4.633672 5.049583 6.284778 6.401977 6.928144 4.884821 5.993673 2.396263 0.000000 2.576004 3.833039 4.988600 3.850257 2.183056 1.105029 2.144511 3.439034 2.691076 2.768946 3.528577 4.684575 4.967802 4.175542 5.919477 6.359830 7.122847 7.310948 3.442606 4.349076 2.453669 1.798380 0.000000 2.791351 4.723965 4.489632 5.136541 2.203480 2.896018 2.963983 4.038808 2.968598 1.105417 2.839047 4.824383 4.796864 3.958894 6.033898 5.989962 7.013277 6.995412 4.171897 4.553857 3.096791 3.908455 3.173048 0.000000 4.264317 5.559586 6.262333 6.532683 2.189894 3.550282 4.230007 5.224527 4.563473 1.106255 2.769115 6.248219 6.448914 5.697085 7.342890 7.680200 8.438377 8.588288 5.544891 5.724493 2.507081 4.344830 3.771460 1.787064 0.000000 2.934444 5.439449 5.394769 5.014508 2.205628 2.829668 3.562702 4.907100 3.627977 1.104883 3.518932 5.948718 5.961742 4.931765 7.227816 7.247453 8.313969 8.323376 4.016683 4.156247 2.511821 3.792531 2.550539 1.782425 1.792599 0.000000 5.292045 2.667604 6.707354 7.033839 2.206175 2.791640 3.341245 3.229628 4.583607 3.518408 1.103917 4.497320 5.502347 5.578286 5.066171 6.758588 6.403206 7.143309 6.614290 7.561529 2.551554 2.582313 3.806402 3.836315 3.804831 4.380875 0.000000 4.489590 3.094411 5.554398 6.507898 2.203162 2.951124 2.927885 2.992250 3.789619 2.787091 1.106673 3.905332 4.587414 4.563780 4.652776 5.761737 5.807687 6.286595 5.916642 6.748454 3.094312 3.342016 3.921428 2.627083 3.079038 3.824060 1.783674 0.000000 5.498595 4.260558 7.068287 7.599633 2.190216 3.548496 4.186159 4.466639 5.119996 2.816124 1.105849 5.587553 6.311444 6.135499 6.287607 7.529441 7.503529 8.056319 6.906487 7.544843 2.467788 3.782095 4.351132 3.230675 2.581873 3.814002 1.795033 1.784032 0.000000 6.297297 2.503734 5.820404 6.988430 5.851327 5.167791 4.184489 2.694246 4.899393 6.784398 5.176461 2.161048 3.434912 4.683780 1.094401 3.926508 2.191987 3.453180 7.182152 8.552906 6.631008 4.911289 6.077019 6.375047 7.478415 7.488003 4.692252 4.615094 6.078664 0.000000 5.056635 5.819141 2.543089 5.081729 7.270636 6.473513 4.977357 4.700582 4.177928 7.215294 7.316763 3.439837 2.162666 2.693959 3.926533 1.094472 3.451963 2.191993 5.266538 6.257921 8.313227 6.993699 6.817986 6.299215 8.054716 7.519355 7.580928 6.461730 8.206173 5.020491 0.000000 7.609916 4.920566 6.184687 7.965598 7.978758 7.272027 6.004091 4.690552 6.237568 8.627513 7.335522 3.440178 3.921497 5.410218 2.175446 3.440339 1.095092 2.180754 8.271461 9.585159 8.882428 7.204536 8.071305 7.976948 9.326947 9.297456 7.033890 6.553869 8.185356 2.530075 4.359299 0.000000 7.133753 6.166301 4.955907 7.207796 8.544390 7.778562 6.300828 5.425353 5.970894 8.802859 8.198505 3.927712 3.439234 4.684579 3.442323 2.175590 2.181298 1.095031 7.517365 8.654662 9.565713 8.020012 8.363375 7.949207 9.566361 9.312195 8.199607 7.294910 9.068557 4.360166 2.531396 2.510245 0.000000 2.797544 7.551086 3.415537 3.069637 6.117396 5.647946 5.178881 6.419808 3.950077 5.190670 7.203343 6.564561 5.607306 4.133427 7.925609 6.291939 8.418745 7.698245 2.129492 1.105003 6.767464 6.641821 5.092289 4.662651 5.955836 4.599410 7.949600 6.913674 7.819947 8.705172 5.880549 9.510211 8.358840 0.000000 2.524438 7.206538 4.438900 3.258640 5.154028 4.802492 4.822180 6.261916 3.930984 4.237500 6.469640 6.804837 6.171914 4.710617 8.218652 7.152025 8.972616 8.503846 2.157513 1.102005 5.571199 5.776197 4.038859 4.080256 4.978547 3.378493 7.212411 6.448207 7.008702 8.820513 6.978949 10.061877 9.312508 1.780932 0.000000 3.344403 7.947895 4.488559 2.673588 6.546606 5.840356 5.623851 6.932670 4.561712 5.850536 7.843345 7.256025 6.443051 5.002324 8.626978 7.224835 9.220914 8.597189 2.146863 1.099573 6.984834 6.687798 5.022935 5.608131 6.692435 5.044838 8.459921 7.757594 8.518278 9.324320 6.892820 10.304402 9.299681 1.796875 1.810703 0.000000 0.4213251 0.3009043 0.1978302 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10441 LenP2D= 33791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.562370285775 -918.424322421368 0.138047864408 -918.850638470480 -0.426316049112 -918.779214939388 0.071423531092 -918.951274322494 -0.172059383106 -919.009952215796 -0.058677893302 -919.012251661763 -0.002299445967 -919.013221598527 -0.000969936764 -919.013323354628 -0.000101756101 -919.013328853646 -0.000005499018 -919.013149312350 0.000179541296 -919.013149086411 0.000000225938 -919.013149857178 -0.000000770767 -919.013149991348 -0.000000134170 -919.013150009597 -0.000000018248 -919.013150013761 -0.000000004165 -919.013150013966 -0.000000000205 -919.013150013994 -0.000000000028 -919.013150014029 -0.000000000035 -919.013150014 19 9.157424737276e+02 -5.272810957949e+03 1.874123597194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85541165e-01 -1.97883513e-01 -9.77585797e-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 8 8 8 8 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 -0.001837280 -0.000783231 -0.011345358 -0.006530472 -0.068583049 0.042128616 0.011037989 0.079623380 -0.021445245 -0.000992659 -0.002863910 0.067498644 0.007398567 -0.007664880 0.002315799 0.013012918 -0.001855754 0.017565568 -0.004835499 -0.021578539 0.013080842 0.004571863 0.069350214 -0.040261989 -0.012431623 0.019591769 -0.012928285 -0.000592244 0.001705198 -0.005068611 -0.001744114 -0.006510076 0.001784998 0.006929430 -0.004917094 0.002832194 0.008059206 0.004844023 -0.000712618 -0.012176288 -0.080891419 0.022320530 -0.007276375 -0.010019551 0.003993157 -0.005219327 0.010646099 -0.004798309 -0.007256220 -0.011045736 0.003811637 -0.005164110 0.011462078 -0.005894940 0.006902795 0.005728917 -0.054234483 0.018229632 0.010349864 -0.009203182 -0.004699979 0.004597592 -0.001949402 -0.002439213 0.003722586 -0.006438772 -0.002306176 -0.002510092 -0.003301751 -0.002054952 0.000978873 -0.001683559 0.002230472 -0.005293569 -0.004882211 0.006817644 0.003176791 0.003701006 -0.002076050 -0.002595841 0.003014646 -0.003999592 0.005562830 -0.003967405 0.003351764 -0.003950399 -0.004663114 0.001532428 0.000116744 0.000269835 0.001523161 0.000188291 0.000284711 -0.002838559 -0.001158132 -0.000056821 -0.002647872 0.001239965 -0.001098524 -0.000461009 0.000386862 0.002461697 -0.002834008 -0.001551478 0.003744345 0.000815753 0.000500672 0.003126354 0.080891419 0.018934163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.037215533745 -919.037261956447 -0.000046422702 -919.037182395759 0.000079560688 -919.037173911603 0.000008484156 -919.037183682200 -0.000009770597 -919.037183358445 0.000000323755 -919.037183843945 -0.000000485499 -919.037183868349 -0.000000024404 -919.037183869270 -0.000000000921 -919.037183869331 -0.000000000061 -919.037183869384 -0.000000000053 -919.037183869367 0.000000000017 -919.037183869 12 9.145844296352e+02 -5.217218799680e+03 1.847161923570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824610 -18.779700 -18.777917 -18.773116 -10.049520 -10.012010 -10.008142 -9.996467 -9.949670 -9.944706 -9.943902 -9.935918 -9.935566 -9.933077 -9.932133 -9.917354 -9.910645 -9.905313 -9.879080 -9.877023 -1.028629 -0.972022 -0.965202 -0.955277 -0.813768 -0.775268 -0.731772 -0.713841 -0.709806 -0.693908 -0.650299 -0.620508 -0.610321 -0.600953 -0.572794 -0.549337 -0.523698 -0.502608 -0.500538 -0.462921 -0.450824 -0.442439 -0.432636 -0.427345 -0.416739 -0.412719 -0.403887 -0.399751 -0.390987 -0.386140 -0.382826 -0.374386 -0.370284 -0.366301 -0.358752 -0.350710 -0.347343 -0.339184 -0.335027 -0.326792 -0.325820 -0.316876 -0.301942 -0.288869 -0.283926 -0.281884 -0.260041 -0.253011 -0.252017 -0.235476 -0.231008 -0.222484 -0.153951 -0.086809 -0.068459 -0.055360 -0.016536 0.020403 0.051171 0.088443 0.093299 0.100830 0.108710 0.112663 0.114652 0.115940 0.118455 0.125531 0.130319 0.136267 0.137529 0.144813 0.150494 0.154942 0.157543 0.167012 0.173361 0.179353 0.182293 0.188118 0.188240 0.194572 0.203760 0.207128 0.211614 0.227321 0.229819 0.238384 0.239892 0.247561 0.251569 0.261970 0.264123 0.269300 0.281363 0.285630 0.289453 0.297580 0.301256 0.306953 0.313954 0.321020 0.328557 0.329189 0.336848 0.341864 0.349125 0.351897 0.354265 0.358321 0.364149 0.369768 0.373455 0.387356 0.396430 0.402431 0.409615 0.413633 0.421568 0.428940 0.442958 0.459195 0.468201 0.473488 0.478500 0.486074 0.497805 0.501176 0.510607 0.526397 0.531239 0.543149 0.557018 0.568288 0.578931 0.581234 0.604874 0.606729 0.619259 0.627423 0.650922 0.665691 0.686782 0.691444 0.735418 0.736369 0.751633 0.773259 0.804749 0.828606 0.849619 0.855810 0.861120 0.882416 0.888221 0.894588 0.921199 0.933278 0.936300 0.973701 0.975706 0.981941 0.993951 0.999032 1.009413 1.027130 1.042465 1.058342 1.069717 1.090843 1.097116 1.117960 1.121665 1.129582 1.135278 1.144107 1.159415 1.165767 1.181196 1.199185 1.225890 1.258301 1.280445 1.286331 1.306634 1.344975 1.422714 1.459004 1.647398 1.687731 1.720479 1.798136 22.258124 22.362875 22.446366 22.524860 22.544060 22.555801 22.591507 22.598761 22.616412 22.642626 22.654496 22.668019 22.682274 22.698021 22.751977 22.770640 41.512787 41.531703 41.536884 41.572487 29.114635 29.116486 29.116810 29.116597 15.958438 15.953697 15.954229 15.953863 15.953081 15.951714 15.951948 15.955413 15.955704 15.953929 15.953909 15.954712 15.960524 15.956332 15.956982 15.956872 2.477314 2.640018 2.610378 2.820519 1.564573 1.615271 1.437687 1.611022 1.683459 1.567567 1.687039 1.618039 1.362151 1.661295 1.531156 1.668985 1.648511 1.343229 1.421692 1.638203 1.543574 1.508992 1.535071 1.352424 1.312041 1.402900 1.261911 1.425394 1.390106 2.050506 1.434787 1.288555 1.602071 1.547197 1.331139 1.777201 1.512655 1.408263 1.293477 1.467088 1.544964 1.158610 1.559905 1.787248 1.378020 1.394649 1.715250 1.335131 1.909216 1.960512 2.369083 2.380293 1.959176 1.598848 1.842712 1.945294 1.948818 1.878327 2.294172 1.374977 1.167978 1.501569 1.278830 1.166307 1.225390 1.511189 1.689325 1.173421 1.450807 1.186324 1.330536 1.275296 1.381239 1.413001 1.326532 1.314503 1.384770 1.910479 1.392509 1.366254 1.233714 1.347677 1.185469 1.403163 1.658790 1.468765 1.324353 1.455594 1.586246 1.308126 1.459490 1.771126 1.319315 1.763380 1.247921 1.628688 2.001636 1.531418 1.609832 1.924808 1.792239 1.693038 1.777959 1.537561 1.734455 1.652407 1.807492 1.835969 1.866877 1.565644 1.867651 1.703816 1.989034 1.639150 1.869211 1.963431 1.769034 2.017009 2.296291 2.417334 1.982404 2.432818 2.403372 2.303043 2.666594 2.963891 1.938819 2.063350 1.836248 2.435769 2.314058 2.095469 2.009848 1.959074 2.013369 2.068029 2.178473 3.434673 2.083227 2.453393 2.199393 2.837886 2.294374 2.555016 2.768527 2.374506 2.014976 2.401278 2.610869 2.671077 2.665749 2.713089 2.829644 2.509549 2.884168 2.808870 2.819027 2.700481 2.709106 2.892318 2.967925 2.913580 2.870680 2.910921 2.899827 2.703243 2.827681 2.785303 2.657310 2.677620 2.856502 2.703510 2.851745 2.875940 2.691017 2.804581 2.792326 2.856923 2.877780 2.729043 2.921266 2.984782 2.837079 2.684596 2.915620 2.812227 2.995564 2.901126 5.118709 5.178491 5.287236 5.442899 57.414130 57.405464 57.410459 57.416784 57.404840 57.402551 57.400168 57.403167 57.394990 57.400185 57.393745 57.375952 57.392820 57.398282 57.399233 57.382800 105.844714 105.844196 105.842329 105.839821 9.145844296352D+02 PT6885.700S Wed Jan 3 19:00:15 2018 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 O O O O 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 -0.272963 -0.136345 -0.121501 -0.172297 -0.016660 -0.614838 0.314750 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13236 0.85928 0.94553 0.91730 1.08587 1.11514 1.22777 0.29703 0.27801 0.42784 1.13255 0.85910 0.97735 0.87476 1.34783 1.04335 0.96508 0.41875 0.23498 0.32731 1.13256 0.85910 0.97850 0.87418 1.33684 1.04573 0.97238 0.41571 0.23570 0.33158 1.13255 0.85911 0.98063 0.85480 1.14089 1.19278 1.03956 0.34157 0.38741 0.25647 1.17439 0.81417 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0.75595 0.13755 -0.00059 0.20396 1.17443 0.81411 0.75741 0.54154 0.93680 0.90376 0.75868 0.08646 0.04378 0.21214 1.17476 0.81394 0.81712 0.24513 0.83951 0.74945 0.80659 0.08301 0.11451 0.08926 1.17416 0.81433 0.72834 0.71169 0.88467 0.93334 0.93289 0.16267 0.19269 0.21073 0.51696 0.27622 0.50842 0.24025 0.51122 0.26389 0.51133 0.26821 0.51079 0.28125 0.51159 0.27802 0.50937 0.24743 0.51157 0.28406 0.51138 0.27791 0.50969 0.19901 0.50990 0.20038 0.51460 0.24323 0.51459 0.24287 0.49918 0.23030 0.50340 0.24634 0.50492 0.24730 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 O O O O 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 -0.286131 -0.181062 -0.182284 -0.185779 -0.035378 -0.564001 0.261032 -0.170188 0.089706 -0.683105 -0.701504 0.273373 0.329654 -0.104561 -0.375021 -0.366078 -0.225180 -0.229099 0.266721 -0.745510 0.206816 0.251325 0.224896 0.220453 0.207955 0.210382 0.243204 0.204372 0.210702 0.291301 0.289717 0.242167 0.242544 0.270520 0.250256 0.247783 0.00000 -1.12412885e-01 -1.38241828e-01 -7.08015285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2857 -0.3514 -1.7996 1.8557 -88.5135 -123.2748 -124.0712 -1.5578 0.0376 -2.0448 23.4397 -11.3216 -12.1181 -1.5578 0.0376 -2.0448 -72.1602 27.2554 -13.1119 9.3940 39.7213 -5.6016 -7.3032 -2.3964 -23.7889 -4.0819 -3547.6669 -2848.5739 -565.2468 111.5280 75.6281 20.8459 -54.7960 41.4929 -62.0051 -1001.3211 -828.4893 -596.6135 -58.8942 7.6632 -16.5452 0 -919.0371839 5.772E-9 4.166E-5 17.4268375,-8.4173423,-9.0094952,-1.1581562,0.0279447,-1.5202393 C01 [X(C16H16O4)] -0.1124129 -0.1382418 -0.7080153 @ -0.000087354 0.000151750 0.000111389 -0.000007332 0.000052001 -0.000010022 0.000003481 -0.000049923 0.000034180 -0.000062002 0.000042267 0.000086329 -0.000061608 -0.000010133 0.000008893 0.000044084 -0.000025768 -0.000026986 -0.000025561 0.000045547 -0.000009086 0.000033252 -0.000048654 -0.000017130 0.000114005 -0.000052036 0.000043548 -0.000025551 0.000025626 -0.000021252 0.000004921 -0.000008963 -0.000024262 -0.000007956 0.000009214 0.000006527 0.000022383 0.000011727 -0.000006395 -0.000052692 0.000052239 -0.000044616 -0.000003023 0.000007590 -0.000005400 -0.000016556 -0.000007631 0.000002944 0.000007974 0.000012132 -0.000006771 0.000004519 -0.000009896 0.000000987 0.000050656 -0.000199833 -0.000182830 0.000020435 -0.000003083 0.000031198 0.000014456 -0.000009400 -0.000004587 -0.000005113 0.000008199 0.000014560 -0.000008503 -0.000011530 0.000004570 0.000023071 -0.000017444 0.000011717 0.000008611 0.000020317 0.000002130 0.000009656 -0.000011605 0.000003941 0.000007060 0.000012835 -0.000012839 0.000011919 -0.000013807 0.000005197 0.000002104 0.000016125 0.000002942 -0.000000558 -0.000000594 -0.000007690 -0.000000548 0.000000375 0.000001119 0.000002761 -0.000001037 -0.000007115 0.000003753 0.000000518 0.000001602 -0.000001855 0.000011790 0.000000716 -0.000012464 0.000008941 0.000005928 -0.000010427 -0.000007856 0.000006564 256.16879999999986 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000231113 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8969.inp" -scrdir="/scratch/" chk=000231113-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 000231113 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000212 0.000050 0.052812 0.015412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.812705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.4352473042 232 544 232 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 36 36 36 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 0 256.16879999999986 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817683 0.000000 2.743982 5.480336 0.000000 2.351615 5.836921 3.058542 0.000000 3.642432 3.617883 5.707475 5.603814 0.000000 2.920245 2.863543 4.944589 4.418523 1.573036 0.000000 2.417527 2.405179 3.673082 3.803192 2.605938 1.510406 0.000000 3.778582 1.273082 4.208326 4.819137 3.492714 2.583120 1.499260 0.000000 1.409126 3.623792 2.405679 2.810960 3.480020 2.542347 1.377345 2.471354 0.000000 3.225929 4.814651 5.352289 5.468975 1.546038 2.594019 3.219095 4.357017 3.514841 0.000000 4.696935 3.229536 6.211770 6.681092 1.546653 2.598863 3.131449 3.383972 4.166086 2.548579 0.000000 4.291468 2.411150 3.692444 5.020053 4.801487 3.952333 2.583392 1.497722 2.885215 5.400298 4.575022 0.000000 3.800440 3.692596 2.422805 4.325149 5.324114 4.466163 2.956823 2.539607 2.545472 5.557559 5.339600 1.422561 0.000000 2.452938 4.211231 1.270341 3.129130 4.802010 3.944690 2.544065 2.939682 1.498343 4.738822 5.198622 2.524604 1.488739 0.000000 5.706186 2.850168 4.873072 6.308246 5.856465 5.099012 3.873540 2.516552 4.299579 6.585262 5.344488 1.414736 2.452972 3.818263 0.000000 4.962622 4.868035 2.879331 5.179222 6.694808 5.881298 4.371860 3.835391 3.847385 6.839979 6.607634 2.458774 1.415208 2.510803 2.832347 0.000000 6.532404 4.260154 5.110496 6.917842 7.119584 6.369837 5.031772 3.814885 5.172168 7.692013 6.605689 2.448480 2.826407 4.315134 1.411141 2.449411 0.000000 6.221896 5.093989 4.288347 6.432078 7.481068 6.699442 5.232865 4.330351 4.991579 7.803382 7.155617 2.832688 2.446494 3.806101 2.451478 1.410528 1.417279 0.000000 1.448684 5.854593 2.873693 1.237918 4.948637 4.040641 3.554357 4.800465 2.450905 4.534965 6.091079 5.129009 4.424323 3.016798 6.510034 5.379800 7.188810 6.705383 0.000000 2.406539 7.168261 3.750181 2.476250 5.655011 5.059190 4.788429 6.124809 3.695669 4.880190 6.888326 6.466896 5.676127 4.198924 7.860712 6.529356 8.492309 7.908359 1.504368 0.000000 4.402829 4.253008 6.683445 6.200789 1.110389 2.140657 3.490329 4.345246 4.397832 2.162158 2.160903 5.744803 6.336198 5.794270 6.745341 7.726589 8.059891 8.490045 5.574381 6.186532 0.000000 3.901931 2.443621 5.732878 5.053662 2.179380 1.105018 2.124768 2.637232 3.354621 3.518035 2.830911 4.111733 4.893988 4.633672 5.049583 6.284778 6.401977 6.928144 4.884820 5.993673 2.396263 0.000000 2.576004 3.833040 4.988600 3.850257 2.183056 1.105029 2.144512 3.439034 2.691077 2.768946 3.528577 4.684576 4.967803 4.175542 5.919477 6.359831 7.122848 7.310948 3.442607 4.349076 2.453669 1.798379 0.000000 2.791351 4.723965 4.489632 5.136540 2.203480 2.896017 2.963984 4.038808 2.968598 1.105417 2.839047 4.824382 4.796865 3.958894 6.033898 5.989962 7.013277 6.995412 4.171897 4.553857 3.096791 3.908455 3.173048 0.000000 4.264317 5.559586 6.262333 6.532683 2.189894 3.550282 4.230008 5.224527 4.563473 1.106256 2.769116 6.248220 6.448914 5.697086 7.342890 7.680201 8.438377 8.588289 5.544892 5.724494 2.507082 4.344829 3.771460 1.787065 0.000000 2.934444 5.439449 5.394769 5.014508 2.205629 2.829668 3.562703 4.907100 3.627977 1.104883 3.518933 5.948719 5.961743 4.931766 7.227816 7.247453 8.313970 8.323377 4.016683 4.156247 2.511821 3.792530 2.550539 1.782425 1.792600 0.000000 5.292045 2.667604 6.707353 7.033839 2.206175 2.791640 3.341245 3.229628 4.583607 3.518408 1.103917 4.497320 5.502347 5.578285 5.066171 6.758588 6.403207 7.143308 6.614289 7.561529 2.551554 2.582312 3.806402 3.836315 3.804831 4.380875 0.000000 4.489590 3.094411 5.554397 6.507897 2.203162 2.951124 2.927885 2.992250 3.789618 2.787092 1.106673 3.905332 4.587414 4.563780 4.652776 5.761738 5.807688 6.286595 5.916642 6.748454 3.094312 3.342016 3.921428 2.627083 3.079038 3.824060 1.783674 0.000000 5.498596 4.260558 7.068287 7.599633 2.190216 3.548497 4.186160 4.466639 5.119996 2.816125 1.105850 5.587553 6.311445 6.135499 6.287608 7.529442 7.503530 8.056320 6.906488 7.544843 2.467789 3.782095 4.351132 3.230676 2.581873 3.814003 1.795034 1.784033 0.000000 6.297298 2.503733 5.820404 6.988430 5.851327 5.167792 4.184489 2.694246 4.899393 6.784398 5.176461 2.161049 3.434912 4.683779 1.094401 3.926509 2.191987 3.453180 7.182152 8.552907 6.631008 4.911289 6.077019 6.375047 7.478416 7.488004 4.692252 4.615094 6.078664 0.000000 5.056635 5.819141 2.543089 5.081729 7.270636 6.473513 4.977357 4.700582 4.177928 7.215294 7.316763 3.439837 2.162666 2.693959 3.926532 1.094472 3.451963 2.191993 5.266538 6.257921 8.313227 6.993699 6.817987 6.299215 8.054716 7.519355 7.580928 6.461729 8.206173 5.020491 0.000000 7.609917 4.920566 6.184687 7.965597 7.978758 7.272028 6.004091 4.690552 6.237568 8.627513 7.335522 3.440177 3.921497 5.410217 2.175446 3.440339 1.095092 2.180754 8.271461 9.585158 8.882428 7.204536 8.071306 7.976948 9.326947 9.297457 7.033890 6.553869 8.185356 2.530075 4.359299 0.000000 7.133753 6.166300 4.955907 7.207796 8.544389 7.778562 6.300828 5.425353 5.970894 8.802859 8.198504 3.927711 3.439233 4.684579 3.442323 2.175590 2.181298 1.095031 7.517364 8.654662 9.565713 8.020011 8.363375 7.949207 9.566361 9.312195 8.199607 7.294910 9.068557 4.360167 2.531396 2.510244 0.000000 2.797543 7.551086 3.415537 3.069637 6.117396 5.647946 5.178880 6.419807 3.950077 5.190669 7.203343 6.564560 5.607306 4.133427 7.925608 6.291939 8.418745 7.698245 2.129492 1.105003 6.767464 6.641820 5.092289 4.662651 5.955836 4.599409 7.949600 6.913673 7.819946 8.705172 5.880549 9.510210 8.358839 0.000000 2.524438 7.206538 4.438899 3.258640 5.154028 4.802492 4.822179 6.261916 3.930984 4.237499 6.469640 6.804837 6.171914 4.710618 8.218652 7.152025 8.972616 8.503845 2.157513 1.102005 5.571200 5.776197 4.038860 4.080256 4.978547 3.378492 7.212411 6.448207 7.008702 8.820513 6.978948 10.061876 9.312507 1.780932 0.000000 3.344404 7.947895 4.488559 2.673588 6.546606 5.840356 5.623851 6.932670 4.561713 5.850537 7.843345 7.256025 6.443052 5.002325 8.626978 7.224836 9.220915 8.597190 2.146864 1.099574 6.984834 6.687798 5.022935 5.608131 6.692436 5.044838 8.459921 7.757594 8.518279 9.324320 6.892821 10.304403 9.299681 1.796875 1.810703 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:10,11,20,17,18,15,16,6,5,19,12,13,7,8,14,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36OO1O1O1CCC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s2s7;s1s7;s5;s5;s8;s12;s3s9s13;s12;s13;s15;s16s17;s1s4;s19;s5;s6;s6;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4213251 0.3009043 0.1978302 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= 11628 NPrTT= 59808 LenC2= 10441 LenP2D= 33791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.583266902940 -918.681323286901 -0.098056383960 -918.664015163218 0.017308123683 -916.651255853015 2.012759310203 -916.651194552080 0.000061300935 -915.550552312870 1.100642239211 -916.733708386012 -1.183156073142 -901.862488394217 14.871219991795 -916.090400558247 -14.227912164030 -918.826954391279 -2.736553833032 -918.679861232361 0.147093158918 -918.747200354891 -0.067339122530 -919.029157086157 -0.281956731266 -919.032899288608 -0.003742202451 -919.036970836309 -0.004071547701 -919.037149319225 -0.000178482917 -919.037163897376 -0.000014578151 -919.037168822679 -0.000004925303 -919.037169860930 -0.000001038251 -919.037170125014 -0.000000264085 -919.037170157965 -0.000000032951 -919.037170160822 -0.000000002856 -919.037170161426 -0.000000000604 -919.037170161591 -0.000000000165 -919.037170161748 -0.000000000157 -919.037170161766 -0.000000000018 -919.037170162 26 9.145845053394e+02 -5.217218971524e+03 1.847162048718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605141. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 8.62D+02 1.87D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 4.57D+02 2.95D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.12D+00 8.54D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.64D-04 1.64D-03. 75 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.21D-08 2.11D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.04D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.70D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.32D-15 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.240 4.850 218.511 -0.915 23.177 118.392 418.785 41.383 555.117 13.527 124.566 240.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3253.400S Wed Jan 3 19:14:03 2018 -18.82461 -18.77969 -18.77792 -18.77311 -10.04951 -10.01201 -10.00814 -9.99647 -9.94967 -9.94470 -9.94390 -9.93592 -9.93556 -9.93308 -9.93213 -9.91735 -9.91065 -9.90532 -9.87908 -9.87702 -1.02863 -0.97202 -0.96520 -0.95527 -0.81377 -0.77527 -0.73177 -0.71384 -0.70980 -0.69391 -0.65030 -0.62051 -0.61032 -0.60095 -0.57279 -0.54934 -0.52370 -0.50261 -0.50054 -0.46292 -0.45082 -0.44244 -0.43263 -0.42734 -0.41674 -0.41272 -0.40389 -0.39975 -0.39099 -0.38614 -0.38283 -0.37439 -0.37028 -0.36630 -0.35875 -0.35071 -0.34734 -0.33918 -0.33503 -0.32679 -0.32582 -0.31688 -0.30194 -0.28887 -0.28393 -0.28188 -0.26004 -0.25301 -0.25201 -0.23547 -0.23101 -0.22248 -0.15395 -0.08681 -0.06846 -0.05536 -0.01653 0.02040 0.05118 0.08845 0.09330 0.10083 0.10871 0.11267 0.11465 0.11594 0.11846 0.12553 0.13032 0.13627 0.13754 0.14481 0.15050 0.15494 0.15755 0.16702 0.17337 0.17936 0.18230 0.18812 0.18825 0.19458 0.20377 0.20713 0.21161 0.22732 0.22983 0.23839 0.23989 0.24756 0.25159 0.26197 0.26413 0.26930 0.28138 0.28563 0.28945 0.29759 0.30126 0.30695 0.31396 0.32103 0.32855 0.32919 0.33685 0.34187 0.34912 0.35190 0.35428 0.35832 0.36415 0.36978 0.37345 0.38735 0.39645 0.40244 0.40963 0.41363 0.42157 0.42894 0.44297 0.45920 0.46820 0.47348 0.47850 0.48607 0.49782 0.50117 0.51060 0.52642 0.53125 0.54315 0.55703 0.56828 0.57893 0.58124 0.60489 0.60673 0.61926 0.62743 0.65093 0.66568 0.68678 0.69143 0.73542 0.73636 0.75162 0.77327 0.80476 0.82860 0.84962 0.85580 0.86112 0.88241 0.88822 0.89459 0.92120 0.93326 0.93630 0.97371 0.97571 0.98195 0.99395 0.99905 1.00943 1.02714 1.04247 1.05834 1.06972 1.09085 1.09713 1.11796 1.12169 1.12959 1.13529 1.14412 1.15941 1.16577 1.18121 1.19918 1.22588 1.25829 1.28046 1.28633 1.30665 1.34497 1.42271 1.45901 1.64743 1.68774 1.72048 1.79814 22.25812 22.36288 22.44637 22.52486 22.54406 22.55580 22.59151 22.59876 22.61641 22.64263 22.65450 22.66802 22.68227 22.69802 22.75198 22.77064 41.51280 41.53170 41.53689 41.57249 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 O O O O 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 -0.286153 -0.181069 -0.182289 -0.185865 -0.035416 -0.563966 0.261094 -0.170020 0.089399 -0.683112 -0.701505 0.273339 0.329679 -0.104487 -0.375004 -0.366041 -0.225217 -0.229094 0.266878 -0.745486 0.206817 0.251303 0.224885 0.220450 0.207951 0.210386 0.243201 0.204378 0.210711 0.291301 0.289692 0.242183 0.242540 0.270515 0.250246 0.247775 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 O O O O C C C C C C C C C C C C C C C C -0.286153 -0.181069 -0.182289 -0.185865 0.171401 -0.087778 0.261094 -0.170020 0.089399 -0.044325 -0.043215 0.273339 0.329679 -0.104487 -0.083703 -0.076349 0.016966 0.013446 0.266878 0.023049 0.00000 9.30269896e-02 1.63707783e-01 -7.05359208e-01 2.42240454e+02 4.84956277e+00 2.18510986e+02 -9.15283931e-01 2.31769973e+01 1.18391555e+02 -8.3078 -0.0010 -0.0008 0.0005 2.7318 6.8196 35.3634 45.0923 46.6851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1087 45.0162 46.5923 56.5102 66.7906 88.9306 107.3909 124.0580 128.4248 161.1883 184.6602 212.3356 230.6821 251.6978 269.5565 296.0147 316.5510 332.2021 367.6750 369.5388 383.6688 395.8120 417.0759 427.8135 442.4785 486.4071 493.2450 531.4717 560.4481 619.4743 631.0200 659.5457 687.8288 711.1039 733.3927 763.4365 772.6397 807.5971 816.5779 844.5357 903.6433 915.3268 926.9137 931.1115 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