Gaussian 09 GINC-KIMIK2076 CBGUSER 000161730 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.10669999999988 0 1 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27373.inp" -scrdir="/scratch/" chk=000161730.chk nprocshared=4 mem=3GB #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 000161730 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 16 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 8 11 10 30 14 31 15 32 16 8 12 16 15 16 29 9 17 10 18 19 11 20 14 21 13 22 23 15 24 25 26 27 28 1.4347 1.4407 1.4259 0.9724 1.4184 0.9723 1.4208 0.9721 1.2345 1.4336 1.4631 1.4018 1.4485 1.3878 1.0154 1.5201 1.0963 1.5112 1.0959 1.0947 1.5223 1.094 1.5232 1.0957 1.5203 1.0953 1.0913 1.5158 1.097 1.0954 1.0931 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 14 15 8 8 12 15 15 16 1 1 1 6 6 9 8 8 8 10 10 18 2 2 2 9 9 11 1 1 1 10 10 14 6 6 6 13 13 22 12 12 12 15 15 24 3 3 3 11 11 26 4 4 4 7 7 13 5 5 6 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 30 31 32 12 16 16 16 29 29 6 9 17 9 17 17 10 18 19 18 19 19 9 11 20 11 20 20 10 14 21 14 21 21 13 22 23 22 23 23 15 24 25 24 25 25 11 26 27 26 27 27 7 13 28 13 28 28 6 7 7 109.2915 107.3575 107.1246 106.6925 116.4495 120.27 122.9109 125.0941 117.4029 117.2802 109.3251 107.3358 107.2359 112.8228 110.0257 109.906 102.4932 111.4902 111.4521 109.6726 113.8587 107.8707 109.69 109.8989 107.5465 103.0872 112.7789 113.7833 106.2569 107.9038 106.8759 112.9015 112.5256 110.02 111.8965 107.9215 111.1819 110.8216 106.4042 108.5902 108.9322 109.4036 109.6636 109.6636 110.9708 108.1881 108.8468 108.2237 108.284 112.3978 110.3848 108.5987 108.7411 110.0929 108.3034 110.74 108.0804 110.8073 123.7067 120.3159 115.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 30 30 30 31 31 31 32 32 32 12 12 12 16 16 16 8 8 8 16 16 16 8 8 12 12 16 16 16 29 29 29 15 15 29 29 1 1 1 6 6 6 17 17 17 8 8 8 18 18 18 19 19 19 2 2 2 9 9 9 20 20 20 1 1 1 10 10 10 21 21 21 6 6 6 22 22 22 23 23 23 12 12 12 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 11 11 11 10 10 10 14 14 14 15 15 15 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 15 15 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 6 9 17 10 14 21 9 11 20 11 26 27 7 13 28 1 9 17 1 9 17 13 22 23 13 22 23 5 7 5 7 4 13 28 4 13 28 5 6 5 6 10 18 19 10 18 19 10 18 19 2 11 20 2 11 20 2 11 20 1 14 21 1 14 21 1 14 21 3 26 27 3 26 27 3 26 27 15 24 25 15 24 25 15 24 25 4 7 28 4 7 28 4 7 28 -131.6687 -8.9804 109.0729 -12.7405 108.6046 -133.1033 -176.9608 -64.2984 60.053 179.5115 -58.0587 59.4844 48.3503 169.8371 -68.8705 39.6658 -79.6855 157.1836 -147.1115 93.5372 -29.5937 -157.7219 80.0956 -38.8943 29.2513 -92.9312 148.0789 3.7518 -177.143 176.5216 -4.3732 90.5795 -30.511 -152.0577 -83.8317 155.0779 33.5312 -175.6729 5.1894 -1.2555 179.6068 26.8721 -90.3735 149.0259 147.3685 30.123 -90.4777 -89.434 153.3204 32.7198 83.6361 -33.3857 -156.5251 -157.8287 85.1495 -37.9899 -36.8673 -153.8891 82.9715 -87.6678 154.2451 28.9671 29.2061 -88.881 145.8411 151.675 33.5879 -91.69 62.4097 -57.4635 -178.873 179.5289 59.6557 -61.7538 -53.8479 -173.7211 64.8694 -52.1518 67.7146 -173.7768 68.3564 -171.7772 -53.2686 -173.7713 -53.9049 64.6037 -68.1125 52.1751 172.1028 172.1823 -67.5302 52.3975 52.7142 173.0018 -67.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7609 LenP2D= 25495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00270 0.00538 0.00603 0.00714 0.00807 0.00944 0.01104 0.01331 0.01350 0.01427 0.01557 0.03256 0.03527 0.03588 0.03882 0.04461 0.04728 0.04971 0.05078 0.05257 0.05374 0.05516 0.05582 0.05744 0.06057 0.06392 0.06559 0.06855 0.06923 0.06949 0.07491 0.07597 0.07747 0.08480 0.08603 0.09110 0.09367 0.11165 0.11594 0.12216 0.13537 0.14435 0.15579 0.15927 0.15991 0.16076 0.16226 0.17177 0.18582 0.18832 0.20440 0.21565 0.22143 0.24552 0.25029 0.27392 0.28247 0.29346 0.29656 0.30063 0.30411 0.31181 0.33052 0.34025 0.34092 0.34156 0.34192 0.34224 0.34247 0.34301 0.34325 0.34341 0.34448 0.34624 0.35557 0.36143 0.37899 0.38154 0.40102 0.41754 0.42376 0.43043 0.45088 0.45935 0.47504 0.52891 0.52937 0.54464 0.86342 RFO step: Lambda=-1.88870449D-07. 1 2 3 0.00185056 0.00000291 0.00000000 0.00000210 0.00000090 0.00000090 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 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 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 2.84440 2.79374 2.78244 1.87222 2.77260 1.87004 2.80678 1.87335 2.39787 2.74154 2.80198 2.64543 2.74697 2.65976 1.92940 2.91937 2.08332 2.89949 2.08746 2.08020 2.95041 2.09662 2.89479 2.09700 2.90458 2.09223 2.08530 2.89671 2.08634 2.08331 2.09959 2.10448 2.09465 1.89705 1.91316 1.91594 1.89994 2.08028 2.06607 2.13512 2.20654 2.10143 1.97382 1.88948 1.81365 1.91059 2.03001 1.87422 1.94284 1.79402 1.93797 1.95447 1.92840 1.93869 1.90840 1.84907 1.95622 1.91861 1.81115 1.97408 1.95077 1.85858 1.92631 1.88849 1.97385 1.93136 1.88389 1.93190 1.92906 1.87324 1.90216 1.91792 1.90940 1.90218 1.92973 1.91728 1.91225 1.89845 1.90367 1.86794 1.95020 1.92409 1.91161 1.90803 1.90149 1.97944 1.83536 1.89730 1.91286 1.89043 1.94917 2.16322 2.09738 2.02258 -2.60694 -0.43862 1.63831 0.05438 2.20304 -2.02238 -2.89869 -0.93478 1.24598 -2.93883 -0.84625 1.27092 0.80239 2.89219 -1.30143 1.03023 -1.00244 3.09151 -2.04983 2.20068 0.01146 -2.53675 1.63727 -0.44376 0.54076 -1.56841 2.63375 -0.08661 3.05651 3.11856 -0.02150 1.61969 -0.42534 -2.55580 -1.58273 2.65543 0.52497 3.10343 -0.03964 0.01886 -3.12421 0.64772 -1.41449 2.72987 2.72213 0.65992 -1.47891 -1.40700 2.81397 0.67515 1.45300 -0.61001 -2.72736 -2.76125 1.45893 -0.65842 -0.64010 -2.70311 1.46272 -1.63408 2.53048 0.41445 0.35331 -1.76532 2.40183 2.48621 0.36758 -1.74845 1.29440 -0.82275 -2.90498 -2.90882 1.25721 -0.82501 -0.76618 -2.88334 1.31762 -0.97345 1.12943 -3.05183 1.15162 -3.02869 -0.92677 -3.03945 -0.93657 1.16535 -1.22838 0.90511 3.00006 2.94122 -1.20848 0.88647 0.86171 2.99519 -1.19304 0.00010 0.00002 -0.00007 -0.00004 -0.00001 -0.00002 0.00006 -0.00002 0.00003 -0.00001 0.00005 -0.00007 -0.00006 0.00001 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00006 -0.00004 0.00001 -0.00013 -0.00001 0.00007 0.00000 -0.00007 -0.00009 0.00014 0.00013 0.00005 -0.00007 0.00001 0.00011 0.00001 -0.00004 0.00002 -0.00001 0.00027 -0.00001 0.00006 -0.00006 0.00003 -0.00002 -0.00005 -0.00013 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00011 0.00011 0.00004 0.00002 0.00008 -0.00016 0.00001 0.00014 -0.00018 -0.00002 0.00020 -0.00014 0.00002 -0.00008 0.00010 -0.00009 0.00010 -0.00023 -0.00001 -0.00008 0.00012 0.00009 0.00021 0.00001 0.00007 -0.00005 -0.00008 -0.00015 0.00010 -0.00013 -0.00002 -0.00018 -0.00011 0.00033 0.00000 -0.00001 -0.00020 0.00010 -0.00013 0.00023 0.00026 -0.00008 -0.00012 0.00002 -0.00002 -0.00007 0.00014 0.00005 0.00008 -0.00025 0.00002 -0.00004 0.00006 -0.00009 0.00000 -0.00001 0.00004 0.00001 -0.00011 0.00015 -0.00004 -0.00091 -0.00098 -0.00115 0.00120 0.00097 0.00129 -0.00274 -0.00268 -0.00281 -0.00120 -0.00139 -0.00135 0.00181 0.00177 0.00172 -0.00300 -0.00292 -0.00282 -0.00159 -0.00150 -0.00140 0.00024 0.00011 -0.00004 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-0.00006 0.00006 0.00000 -0.00229 -0.00255 -0.00262 0.00300 0.00269 0.00315 -0.00351 -0.00336 -0.00344 -0.00246 -0.00259 -0.00253 0.00288 0.00300 0.00295 -0.00328 -0.00287 -0.00297 -0.00178 -0.00137 -0.00147 0.00058 0.00046 0.00024 -0.00098 -0.00109 -0.00132 0.00034 0.00052 0.00190 0.00207 0.00195 0.00194 0.00183 -0.00084 -0.00086 -0.00096 -0.00252 -0.00269 0.00010 -0.00007 0.00114 0.00146 0.00148 0.00096 0.00128 0.00130 0.00114 0.00146 0.00148 0.00068 0.00064 0.00072 0.00021 0.00017 0.00025 0.00044 0.00040 0.00048 -0.00238 -0.00195 -0.00230 -0.00226 -0.00183 -0.00217 -0.00237 -0.00195 -0.00229 -0.00037 -0.00037 -0.00021 -0.00058 -0.00058 -0.00042 -0.00062 -0.00063 -0.00046 0.00016 0.00035 0.00017 0.00025 0.00044 0.00025 0.00061 0.00081 0.00062 -0.00044 -0.00050 -0.00036 -0.00049 -0.00055 -0.00041 -0.00045 -0.00051 -0.00037 2.84461 2.79383 2.78227 1.87218 2.77252 1.87004 2.80700 1.87334 2.39787 2.74144 2.80223 2.64542 2.74691 2.65971 1.92940 2.91926 2.08335 2.89937 2.08742 2.08021 2.95073 2.09662 2.89468 2.09695 2.90452 2.09215 2.08523 2.89667 2.08634 2.08331 2.09963 2.10447 2.09465 1.89676 1.91301 1.91592 1.89995 2.08013 2.06613 2.13513 2.20658 2.10134 1.97373 1.88956 1.81333 1.91073 2.02991 1.87439 1.94287 1.79409 1.93759 1.95455 1.92824 1.93891 1.90855 1.84914 1.95618 1.91866 1.81125 1.97396 1.95070 1.85866 1.92599 1.88862 1.97371 1.93114 1.88436 1.93184 1.92911 1.87295 1.90225 1.91782 1.90970 1.90234 1.92962 1.91723 1.91238 1.89839 1.90360 1.86812 1.95022 1.92416 1.91140 1.90797 1.90149 1.97932 1.83534 1.89724 1.91302 1.89046 1.94916 2.16316 2.09744 2.02258 -2.60922 -0.44117 1.63569 0.05737 2.20573 -2.01923 -2.90220 -0.93814 1.24254 -2.94129 -0.84885 1.26839 0.80527 2.89519 -1.29848 1.02695 -1.00531 3.08854 -2.05161 2.19932 0.00998 -2.53617 1.63773 -0.44352 0.53978 -1.56950 2.63243 -0.08627 3.05703 3.12046 -0.01942 1.62164 -0.42340 -2.55397 -1.58357 2.65458 0.52401 3.10091 -0.04233 0.01896 -3.12428 0.64886 -1.41304 2.73134 2.72309 0.66120 -1.47761 -1.40586 2.81543 0.67663 1.45368 -0.60937 -2.72664 -2.76104 1.45910 -0.65817 -0.63967 -2.70271 1.46320 -1.63646 2.52853 0.41215 0.35105 -1.76715 2.39966 2.48384 0.36564 -1.75074 1.29403 -0.82312 -2.90518 -2.90940 1.25663 -0.82543 -0.76681 -2.88396 1.31716 -0.97329 1.12978 -3.05167 1.15186 -3.02825 -0.92651 -3.03884 -0.93577 1.16597 -1.22882 0.90461 2.99969 2.94073 -1.20902 0.88606 0.86126 2.99469 -1.19341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000019 0.009927 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.873103e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 8 11 10 30 14 31 15 32 16 8 12 16 15 16 29 9 17 10 18 19 11 20 14 21 13 22 23 15 24 25 26 27 28 1.5052 1.4784 1.4724 0.9907 1.4672 0.9896 1.4853 0.9913 1.2689 1.4508 1.4827 1.3999 1.4536 1.4075 1.021 1.5449 1.1024 1.5343 1.1046 1.1008 1.5613 1.1095 1.5319 1.1097 1.537 1.1072 1.1035 1.5329 1.104 1.1024 1.1111 1.1136 1.1084 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 10 14 15 8 8 12 15 15 16 1 1 1 6 6 9 8 8 8 10 10 18 2 2 2 9 9 11 1 1 1 10 10 14 6 6 6 13 13 22 12 12 12 15 15 24 3 3 3 11 11 26 4 4 4 7 7 13 5 5 6 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 30 31 32 12 16 16 16 29 29 6 9 17 9 17 17 10 18 19 18 19 19 9 11 20 11 20 20 10 14 21 14 21 21 13 22 23 22 23 23 15 24 25 24 25 25 11 26 27 26 27 27 7 13 28 13 28 28 6 7 7 108.6931 109.616 109.7755 108.8586 119.1911 118.377 122.3333 126.4257 120.4028 113.0916 108.259 103.9146 109.4685 116.3111 107.3848 111.3165 102.7895 111.0375 111.9829 110.4891 111.0789 109.3435 105.9436 112.0829 109.9282 103.771 113.1062 111.7707 106.4887 110.3694 108.2023 113.0933 110.6589 107.9391 110.6896 110.5271 107.3288 108.9856 109.889 109.4005 108.9868 110.5655 109.852 109.5641 108.7733 109.072 107.0249 111.7383 110.242 109.5271 109.322 108.9472 113.4135 105.1581 108.7071 109.5989 108.3138 111.6793 123.9436 120.1711 115.8852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 30 30 30 31 31 31 32 32 32 12 12 12 16 16 16 8 8 8 16 16 16 8 8 12 12 16 16 16 29 29 29 15 15 29 29 1 1 1 6 6 6 17 17 17 8 8 8 18 18 18 19 19 19 2 2 2 9 9 9 20 20 20 1 1 1 10 10 10 21 21 21 6 6 6 22 22 22 23 23 23 12 12 12 24 24 24 25 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 11 11 11 10 10 10 14 14 14 15 15 15 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 15 15 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 6 9 17 10 14 21 9 11 20 11 26 27 7 13 28 1 9 17 1 9 17 13 22 23 13 22 23 5 7 5 7 4 13 28 4 13 28 5 6 5 6 10 18 19 10 18 19 10 18 19 2 11 20 2 11 20 2 11 20 1 14 21 1 14 21 1 14 21 3 26 27 3 26 27 3 26 27 15 24 25 15 24 25 15 24 25 4 7 28 4 7 28 4 7 -149.3664 -25.131 93.8682 3.1155 126.2248 -115.874 -166.0828 -53.559 71.3896 -168.3826 -48.4867 72.8186 45.9736 165.7104 -74.5666 59.0279 -57.4358 177.1307 -117.4464 126.0899 0.6564 -145.345 93.8084 -25.4258 30.9835 -89.8631 150.9027 -4.9627 175.1254 178.6803 -1.2317 92.8013 -24.3699 -146.4363 -90.6836 152.1452 30.0787 177.8134 -2.2711 1.0806 -179.0038 37.1116 -81.0445 156.4098 155.9666 37.8105 -84.7352 -80.615 161.2288 38.6831 83.2506 -34.9512 -156.2664 -158.2079 83.5904 -37.7248 -36.6752 -154.8769 83.8079 -93.6258 144.9859 23.7461 20.2431 -101.1452 137.615 142.4492 21.0609 -100.179 74.1637 -47.1401 -166.4428 -166.6632 72.033 -47.2697 -43.8991 -165.2029 75.4943 -55.7743 64.7114 -174.857 65.9828 -173.5314 -53.0999 -174.1475 -53.6618 66.7698 -70.381 51.8589 171.8907 168.5195 -69.2406 50.7912 49.3721 171.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.10669999999988 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061399 0.000000 2.802456 4.772447 0.000000 5.518524 7.413404 6.548370 0.000000 4.085980 5.119713 6.638016 4.260108 0.000000 2.339846 4.394565 4.451985 3.446348 2.325887 0.000000 4.653302 6.548811 6.523531 2.332236 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0.03152 0.12292 1.17439 0.81394 0.75098 0.52113 0.81509 0.90671 0.86069 0.09452 0.02808 0.11435 1.17421 0.81425 0.72950 0.62131 0.93751 0.78741 0.95203 0.11679 0.07647 0.17170 1.17419 0.81416 0.72472 0.63060 0.86024 0.91449 0.93190 0.03022 0.15429 0.19796 1.17432 0.81419 0.74681 0.60514 0.96564 0.83041 0.83183 0.23643 0.08004 0.11910 1.17441 0.81417 0.75144 0.53020 0.97642 0.82448 0.75303 0.22877 0.09731 0.02318 1.17439 0.81444 0.79008 0.09368 0.86048 0.87699 0.79566 0.13991 0.06722 0.15083 0.51691 0.18416 0.51653 0.24772 0.50956 0.20503 0.52477 0.25150 0.51835 0.22321 0.51980 0.26033 0.51411 0.19096 0.51298 0.24957 0.51265 0.26113 0.52555 0.25608 0.52346 0.27914 0.52626 0.23881 0.49510 0.17870 0.49928 0.16228 0.50024 0.15434 0.49725 0.15912 0.2555 -4.3403 3.5864 5.6362 -66.7899 -102.5176 -99.0570 -2.1669 7.5351 0.8902 22.6650 -13.0628 -9.6022 -2.1669 7.5351 0.8902 -21.7730 -66.7537 -3.4252 17.2717 15.8375 13.7945 -3.7973 13.0189 10.1264 -32.0290 -2506.9132 -1174.4042 -376.8715 -44.1476 -16.6904 -71.3487 -6.9064 -8.9619 8.5319 -786.1439 -611.0178 -288.1499 5.9125 25.5773 -7.2075 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 0 216.10669999999988 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246404 0.000000 2.993064 4.800378 0.000000 5.752650 7.728618 7.949089 0.000000 3.863881 5.031718 6.817127 4.498591 0.000000 2.395552 4.413344 5.152754 3.554800 2.356600 0.000000 4.541012 6.568160 7.172110 2.456622 2.320840 2.379310 0.000000 1.505193 2.995781 4.403496 4.946551 2.808660 1.450763 3.710067 0.000000 2.402204 2.400698 4.607330 5.493432 4.000821 2.545223 4.808686 1.544867 0.000000 2.435875 1.472406 3.817883 6.903714 5.021167 3.724647 6.067548 2.406301 1.534345 0.000000 1.478384 2.516764 2.411503 6.913536 5.058398 3.619615 5.911816 2.424378 2.435637 1.561289 0.000000 2.968707 5.312954 5.058372 2.937902 3.705830 1.482746 2.807567 2.530128 3.136195 4.279046 4.045428 0.000000 3.990174 6.686316 5.834257 2.397174 4.114352 2.484235 2.440822 3.760189 4.627298 5.707582 5.240297 1.537040 0.000000 2.471586 3.790942 1.467198 7.290722 6.265446 4.446504 6.687070 3.568636 3.377244 2.580769 1.531855 4.366854 5.456548 0.000000 4.938471 7.290739 7.178004 1.485286 3.687041 2.883578 1.453635 4.330265 5.253540 6.523733 6.267126 2.499060 1.532874 6.728495 0.000000 3.446649 5.204036 6.303889 3.403393 1.268900 1.399903 1.407483 2.448453 3.645409 4.825988 4.754442 2.525592 2.872000 5.728599 2.554167 0.000000 2.141752 2.854368 5.048687 5.482680 2.271114 2.067813 3.851365 1.102445 2.200054 2.831073 2.956974 3.430656 4.478777 4.330479 4.783309 2.452114 0.000000 2.834451 3.347152 4.638071 5.077115 4.594407 2.704628 4.888787 2.198191 1.104637 2.181963 2.876827 2.737382 4.272099 3.331913 5.030766 3.960562 3.099774 0.000000 3.359648 2.485486 5.658929 5.690484 3.987094 3.041281 5.014404 2.207150 1.100793 2.186519 3.387280 3.794061 5.249517 4.409131 5.608952 3.842445 2.453305 1.799306 0.000000 3.333273 2.124275 4.009867 7.478852 6.040950 4.574986 6.931039 3.386725 2.218398 1.109486 2.225651 4.878915 6.348076 2.638368 7.247554 5.761326 3.906590 2.448329 2.732503 0.000000 2.107592 2.574476 2.500622 7.811694 5.445358 4.388843 6.559941 3.127329 3.310297 2.211678 1.109686 4.983275 6.066042 2.150612 7.043387 5.346047 3.332606 3.917117 4.113419 2.847413 0.000000 3.773087 5.590242 5.772458 2.611953 4.197614 2.139070 3.210940 3.082608 3.226175 4.534141 4.626635 1.107160 2.166923 4.882115 2.775313 3.054699 3.973073 2.585110 3.681867 4.972356 5.646001 0.000000 2.493054 5.044077 4.066660 3.935775 4.418109 2.095454 3.798921 2.578607 3.016904 3.831209 3.366865 1.103492 2.175825 3.403921 3.461785 3.352719 3.620223 2.522228 3.910392 4.322189 4.342966 1.804202 0.000000 3.783741 6.776821 5.437990 3.362891 4.188928 2.786371 2.767774 3.882734 4.980495 5.851799 5.115397 2.184859 1.104043 5.328035 2.168415 3.084379 4.509534 4.775432 5.706634 6.568386 5.796846 3.088150 2.483012 0.000000 4.750594 7.440385 6.174592 2.525151 5.185752 3.434390 3.381551 4.628221 5.279965 6.328755 5.857801 2.174568 1.102443 5.813696 2.157033 3.928527 5.449730 4.723779 5.931132 6.826412 6.745816 2.455175 2.555926 1.797139 0.000000 2.624656 4.325395 2.143507 6.507598 6.162819 4.070065 6.229958 3.497779 3.248287 2.925685 2.172283 3.660240 4.739488 1.111058 6.074088 5.430993 4.451777 2.863146 4.308499 2.927908 3.064138 4.069305 2.626513 4.749943 4.953791 0.000000 3.418907 3.840721 2.126856 8.130673 7.102939 5.325162 7.634527 4.333513 3.797126 2.726264 2.171566 5.252720 6.435909 1.113645 7.686469 6.625861 5.034769 3.728288 4.702974 2.356029 2.586568 5.615629 4.309823 6.387917 6.738243 1.810570 0.000000 5.751561 8.265305 7.841381 2.119146 4.357937 3.860416 2.086692 5.280751 6.304806 7.518152 7.134577 3.478937 2.198561 7.549200 1.108440 3.366486 5.664596 6.099871 6.683545 8.266202 7.847206 3.818551 4.330048 2.476691 2.575696 6.906492 8.552183 0.000000 5.340385 7.204391 8.026436 3.036144 2.450809 3.268883 1.020996 4.479423 5.617518 6.857410 6.724611 3.827473 3.358897 7.591768 2.158165 2.037315 4.414203 5.793917 5.711302 7.767385 7.284263 4.190587 4.806908 3.562130 4.241949 7.194558 8.542971 2.378047 0.000000 3.630067 0.990736 4.648429 8.577463 5.746514 5.170578 7.333526 3.721609 3.267652 2.031993 2.661125 6.038654 7.361600 3.824935 8.051853 5.961922 3.548549 4.143753 3.465877 2.470592 2.336944 6.401995 5.653653 7.341846 8.107210 4.570989 3.740466 8.986676 7.958415 0.000000 3.788256 5.668729 0.989584 8.233808 7.570112 5.751893 7.687725 5.155534 5.287645 4.579438 3.278645 5.421686 6.084375 2.028402 7.519311 6.943378 5.894623 5.140994 6.359911 4.619577 3.470488 6.082391 4.360945 5.696164 6.257222 2.357528 2.483631 8.133515 8.576350 5.534642 0.000000 6.365347 8.097811 8.748325 0.991336 4.501730 4.037148 2.569118 5.401107 5.944258 7.412140 7.539247 3.710848 3.260065 8.049131 2.034869 3.598395 5.782120 5.628795 5.976541 8.024020 8.401098 3.346604 4.767533 4.140433 3.494229 7.317685 8.871247 2.475686 2.849662 8.982614 9.092646 0.000000 0.8731574 0.2975722 0.2554955 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= 188 188 188 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7515 LenP2D= 24886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.69D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -836.762745518784 -836.702376418244 0.060369100540 -837.029151818135 -0.326775399892 -837.018440336779 0.010711481356 -837.100709439207 -0.082269102428 -837.123662813463 -0.022953374256 -837.124129778789 -0.000466965326 -837.124181861887 -0.000052083098 -837.124184058383 -0.000002196496 -837.124436632913 -0.000252574530 -837.124436954518 -0.000000321605 -837.124436895318 0.000000059201 -837.124437047176 -0.000000151858 -837.124437058641 -0.000000011466 -837.124437059144 -0.000000000503 -837.124437059226 -0.000000000082 -837.124437059240 -0.000000000014 -837.124437059 17 8.346687780960e+02 -4.462617083840e+03 1.540626135028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00510098e-01 -1.70761904e+00 1.41101230e+00 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 8 8 8 8 8 7 7 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 0.000427532 -0.006934523 -0.021870922 -0.003360484 0.028886794 -0.007660258 0.000132907 -0.010126444 -0.030268765 0.009459906 -0.024119502 0.029872025 0.008990654 0.049530849 -0.007315769 -0.023400739 -0.006694844 -0.009898148 -0.008129950 -0.010524263 -0.007790372 -0.007287373 0.026167361 -0.006125453 0.002031758 0.005093413 0.010077022 0.004785254 -0.004478374 0.013905275 0.001172960 -0.021928635 0.004776422 -0.002817273 -0.007606452 0.004060935 0.000638547 0.003796208 0.002863034 0.009128858 0.006731714 0.012755836 -0.006849670 0.005174435 -0.019665470 0.007828968 -0.033617253 0.001485384 -0.006217215 0.005670050 -0.000851956 -0.002893123 -0.003604912 0.003176126 0.002255906 0.003815898 0.000433109 0.001947446 -0.009573043 0.009800525 0.007419934 -0.001695572 -0.001969653 -0.002028915 -0.006419547 0.009640661 0.009687875 0.002956335 -0.003447551 -0.002051506 0.000518453 -0.004506919 -0.002456958 -0.003576236 0.002980210 -0.008136979 0.008477963 0.010065387 0.010076821 0.004698475 0.010924694 -0.008648602 -0.002448408 -0.008276788 0.001489313 0.007701216 -0.003805053 0.016185429 0.001414781 -0.005633372 -0.000496203 -0.017228693 0.001063067 -0.008885079 0.009942757 0.011206736 0.049530849 0.011864839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.150628490633 -837.150692909856 -0.000064419222 -837.150692089168 0.000000820688 -837.150693722477 -0.000001633310 -837.150693750645 -0.000000028168 -837.150693798309 -0.000000047663 -837.150693799818 -0.000000001509 -837.150693799903 -0.000000000085 -837.150693799894 0.000000000009 -837.150693800 9 8.334008820523e+02 -4.384546729461e+03 1.502498541286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13245 0.85926 0.95072 0.92353 0.97418 1.18220 1.23464 0.20944 0.38407 0.41775 1.13237 0.85943 0.94568 0.92593 1.10245 1.06771 1.26300 0.31775 0.38026 0.45283 1.13237 0.85947 0.94684 0.91724 1.35244 0.99655 1.08320 0.52732 0.22739 0.39629 1.13239 0.85944 0.94658 0.91666 1.21236 1.16783 1.04937 0.41600 0.39846 0.33877 1.13250 0.85923 0.96946 0.85885 1.27498 1.02599 1.08487 0.45381 0.27089 0.37919 1.15913 0.83116 0.81698 0.67852 0.95270 1.00971 1.13897 0.08737 0.15223 0.33538 1.15912 0.83120 0.81805 0.70798 0.96365 1.00888 1.15557 0.16429 0.17099 0.42711 1.17448 0.81406 0.75140 0.55800 0.76829 0.87623 0.87728 -0.03361 0.12511 0.10898 1.17425 0.81415 0.72889 0.62673 0.85102 0.94605 0.88962 0.04555 0.29588 0.12605 1.17447 0.81408 0.74296 0.56540 0.89943 0.74757 0.89184 0.15468 0.01490 0.12625 1.17445 0.81400 0.74731 0.53646 0.76239 0.89745 0.88899 0.03979 0.05490 0.11611 1.17428 0.81425 0.73125 0.63790 0.93024 0.79959 0.91454 0.12366 0.08765 0.15742 1.17423 0.81418 0.72595 0.63175 0.85876 0.89685 0.93022 0.03804 0.14181 0.20651 1.17442 0.81421 0.74572 0.61475 0.94673 0.85067 0.78590 0.21399 0.10594 0.09697 1.17451 0.81418 0.74937 0.55332 0.92988 0.82673 0.75430 0.17846 0.09976 0.06078 1.17447 0.81440 0.79242 0.11484 0.84855 0.85247 0.79846 0.11393 0.07507 0.14854 0.50890 0.19666 0.51386 0.25524 0.50786 0.22211 0.51733 0.27272 0.51125 0.24955 0.51140 0.24281 0.51222 0.24890 0.51029 0.25149 0.50950 0.25977 0.51313 0.29104 0.51414 0.29923 0.51751 0.25073 0.49131 0.17959 0.48852 0.17439 0.49013 0.16491 0.48730 0.17021 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 O O O O O N N 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 -0.268225 -0.447407 -0.439098 -0.437837 -0.309764 -0.162136 -0.406841 -0.020219 -0.498192 -0.131574 -0.031860 -0.370801 -0.418312 -0.349290 -0.141295 0.266859 0.294432 0.230900 0.270035 0.209949 0.239199 0.245788 0.238878 0.238225 0.230732 0.195836 0.186629 0.231757 0.329098 0.337081 0.344963 0.342491 0.00000 5.02376033e-02 -1.61117397e+00 1.22722176e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1277 -4.0952 3.1193 5.1495 -68.0224 -98.0879 -101.4140 -4.9910 9.1301 1.0523 21.1524 -8.9131 -12.2393 -4.9910 9.1301 1.0523 -25.1981 -63.8468 4.1253 25.4388 24.7307 -12.2068 -4.2905 8.3167 6.6842 -33.6158 -3129.2158 -1035.7367 -479.0698 -60.9536 83.0653 -60.0749 30.1968 -1.0452 1.5166 -762.2548 -743.8516 -291.7073 -15.6757 -30.5246 23.1961 0 -837.1506938 9.241E-9 4.26E-5 15.7262709,-6.626678,-9.0995929,-3.7106707,6.7880164,0.782354 C01 [X(C9H16N2O5)] 0.0502376 -1.611174 1.2272218 @ 0.000013631 -0.000133693 -0.000006026 0.000004456 -0.000040773 0.000015956 -0.000033588 -0.000014219 -0.000009701 -0.000013457 0.000052312 0.000066789 0.000011428 0.000011906 -0.000051543 -0.000030009 0.000136120 -0.000065152 -0.000080497 0.000014160 0.000104655 -0.000021690 0.000073086 0.000102291 0.000005957 -0.000000908 -0.000019465 -0.000012453 0.000013306 0.000002668 0.000074460 0.000014583 -0.000013633 -0.000000095 -0.000100205 0.000038495 0.000026998 -0.000020982 -0.000016038 0.000002937 0.000026913 0.000014864 0.000064828 0.000027120 -0.000152670 0.000030881 -0.000060986 0.000123620 0.000004333 -0.000009728 -0.000005646 0.000012688 0.000001519 -0.000035477 -0.000010968 -0.000000689 0.000007646 -0.000010816 0.000013881 -0.000001683 -0.000013152 0.000025999 0.000013605 -0.000000794 -0.000003242 -0.000030771 -0.000025608 0.000018364 -0.000045203 0.000005827 -0.000001909 0.000007441 -0.000002684 0.000002267 -0.000011412 -0.000001113 0.000007197 -0.000023828 -0.000017757 -0.000016573 -0.000015719 0.000001056 0.000005540 0.000015131 0.000022623 -0.000015841 -0.000026587 -0.000030945 -0.000013802 0.000033040 0.000031712 0.000024991 0.000002750 -0.000008188 -0.000035715 -0.000018397 216.10669999999988 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000161730 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28806.inp" -scrdir="/scratch/" chk=000161730-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161730 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 16 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000204 0.000055 0.035077 0.009084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.879437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.4966087719 192 448 192 62 62 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 32 32 32 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 0 216.10669999999988 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246404 0.000000 2.993064 4.800378 0.000000 5.752650 7.728618 7.949089 0.000000 3.863881 5.031718 6.817127 4.498591 0.000000 2.395552 4.413344 5.152754 3.554801 2.356600 0.000000 4.541012 6.568160 7.172110 2.456623 2.320840 2.379310 0.000000 1.505193 2.995781 4.403496 4.946551 2.808660 1.450763 3.710068 0.000000 2.402204 2.400698 4.607330 5.493433 4.000821 2.545223 4.808686 1.544867 0.000000 2.435875 1.472406 3.817882 6.903715 5.021167 3.724647 6.067549 2.406301 1.534346 0.000000 1.478384 2.516763 2.411504 6.913536 5.058398 3.619615 5.911816 2.424378 2.435636 1.561288 0.000000 2.968707 5.312953 5.058372 2.937902 3.705830 1.482746 2.807567 2.530128 3.136194 4.279045 4.045428 0.000000 3.990173 6.686317 5.834257 2.397174 4.114352 2.484235 2.440821 3.760189 4.627298 5.707582 5.240297 1.537040 0.000000 2.471586 3.790943 1.467198 7.290723 6.265447 4.446504 6.687070 3.568637 3.377244 2.580769 1.531856 4.366854 5.456549 0.000000 4.938470 7.290739 7.178005 1.485286 3.687040 2.883578 1.453635 4.330265 5.253540 6.523733 6.267126 2.499061 1.532873 6.728496 0.000000 3.446649 5.204035 6.303889 3.403393 1.268900 1.399903 1.407483 2.448452 3.645409 4.825988 4.754442 2.525592 2.871999 5.728599 2.554167 0.000000 2.141752 2.854368 5.048687 5.482681 2.271115 2.067813 3.851366 1.102445 2.200054 2.831073 2.956973 3.430656 4.478777 4.330480 4.783310 2.452114 0.000000 2.834451 3.347153 4.638071 5.077115 4.594407 2.704628 4.888787 2.198191 1.104636 2.181963 2.876827 2.737381 4.272099 3.331913 5.030766 3.960562 3.099774 0.000000 3.359648 2.485487 5.658929 5.690484 3.987093 3.041281 5.014404 2.207150 1.100793 2.186519 3.387280 3.794061 5.249517 4.409131 5.608952 3.842444 2.453305 1.799307 0.000000 3.333273 2.124276 4.009867 7.478852 6.040950 4.574986 6.931039 3.386725 2.218398 1.109486 2.225651 4.878914 6.348076 2.638369 7.247554 5.761325 3.906590 2.448328 2.732504 0.000000 2.107593 2.574476 2.500622 7.811695 5.445359 4.388843 6.559942 3.127329 3.310297 2.211678 1.109687 4.983275 6.066043 2.150612 7.043388 5.346047 3.332606 3.917117 4.113419 2.847413 0.000000 3.773086 5.590242 5.772458 2.611953 4.197613 2.139069 3.210940 3.082608 3.226174 4.534140 4.626634 1.107159 2.166923 4.882115 2.775313 3.054699 3.973073 2.585110 3.681866 4.972356 5.646000 0.000000 2.493054 5.044077 4.066661 3.935775 4.418108 2.095454 3.798920 2.578607 3.016904 3.831210 3.366865 1.103491 2.175825 3.403922 3.461784 3.352718 3.620223 2.522229 3.910393 4.322189 4.342967 1.804202 0.000000 3.783741 6.776821 5.437990 3.362891 4.188927 2.786370 2.767774 3.882734 4.980495 5.851799 5.115397 2.184860 1.104043 5.328035 2.168415 3.084379 4.509534 4.775432 5.706633 6.568385 5.796846 3.088150 2.483011 0.000000 4.750594 7.440385 6.174592 2.525151 5.185752 3.434390 3.381551 4.628222 5.279966 6.328756 5.857802 2.174569 1.102443 5.813697 2.157033 3.928527 5.449730 4.723779 5.931132 6.826412 6.745817 2.455175 2.555926 1.797140 0.000000 2.624655 4.325395 2.143507 6.507599 6.162819 4.070065 6.229958 3.497779 3.248286 2.925685 2.172283 3.660240 4.739488 1.111058 6.074088 5.430992 4.451777 2.863146 4.308500 2.927908 3.064138 4.069305 2.626514 4.749943 4.953792 0.000000 3.418907 3.840722 2.126856 8.130673 7.102939 5.325162 7.634527 4.333513 3.797125 2.726264 2.171566 5.252720 6.435909 1.113645 7.686469 6.625860 5.034768 3.728288 4.702974 2.356030 2.586568 5.615629 4.309823 6.387917 6.738243 1.810569 0.000000 5.751561 8.265305 7.841381 2.119146 4.357937 3.860416 2.086692 5.280752 6.304806 7.518152 7.134577 3.478937 2.198560 7.549200 1.108440 3.366486 5.664597 6.099871 6.683545 8.266202 7.847206 3.818551 4.330048 2.476691 2.575696 6.906492 8.552183 0.000000 5.340385 7.204391 8.026436 3.036144 2.450808 3.268883 1.020996 4.479423 5.617517 6.857410 6.724611 3.827472 3.358896 7.591768 2.158165 2.037315 4.414202 5.793916 5.711301 7.767384 7.284263 4.190587 4.806907 3.562130 4.241949 7.194558 8.542970 2.378047 0.000000 3.630067 0.990736 4.648429 8.577463 5.746514 5.170578 7.333526 3.721608 3.267653 2.031993 2.661125 6.038653 7.361601 3.824935 8.051853 5.961922 3.548549 4.143753 3.465877 2.470592 2.336944 6.401994 5.653654 7.341846 8.107210 4.570989 3.740466 8.986676 7.958415 0.000000 3.788256 5.668729 0.989584 8.233808 7.570112 5.751892 7.687725 5.155534 5.287644 4.579437 3.278645 5.421685 6.084374 2.028401 7.519311 6.943377 5.894622 5.140993 6.359911 4.619576 3.470488 6.082390 4.360945 5.696163 6.257221 2.357527 2.483630 8.133514 8.576350 5.534642 0.000000 6.365347 8.097811 8.748325 0.991336 4.501730 4.037149 2.569118 5.401107 5.944258 7.412141 7.539247 3.710848 3.260065 8.049131 2.034869 3.598395 5.782121 5.628796 5.976541 8.024020 8.401099 3.346605 4.767533 4.140433 3.494229 7.317685 8.871248 2.475686 2.849662 8.982614 9.092645 0.000000 C9H16N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:13,12,9,14,10,11,15,8,16,7,6,3,2,4,5,1/CRV:9.3,15.1/rA:32OOOOO1NNCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s6;s12;s3s11;s4s7s13;s5s6s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8731574 0.2975722 0.2554955 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= 8256 NPrTT= 42000 LenC2= 7515 LenP2D= 24886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.69D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -836.797273992078 -836.672119231088 0.125154760990 -837.041485883667 -0.369366652579 -837.043138606733 -0.001652723066 -837.106744923656 -0.063606316923 -837.150223448143 -0.043478524486 -837.150560207676 -0.000336759534 -837.150668587255 -0.000108379579 -837.150678956847 -0.000010369592 -837.150695977796 -0.000017020950 -837.150695592377 0.000000385419 -837.150696290714 -0.000000698337 -837.150696361601 -0.000000070887 -837.150696375375 -0.000000013773 -837.150696375703 -0.000000000328 -837.150696375722 -0.000000000019 -837.150696375698 0.000000000025 -837.150696376 17 8.334008826013e+02 -4.384546741010e+03 1.502498553261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.14D-15 1.01D-09 XBig12= 1.34D+02 4.50D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.14D-15 1.01D-09 XBig12= 5.24D+01 1.69D+00. 96 vectors produced by pass 2 Test12= 8.14D-15 1.01D-09 XBig12= 1.54D-01 2.84D-02. 96 vectors produced by pass 3 Test12= 8.14D-15 1.01D-09 XBig12= 9.24D-05 1.07D-03. 62 vectors produced by pass 4 Test12= 8.14D-15 1.01D-09 XBig12= 9.07D-09 8.58D-06. 4 vectors produced by pass 5 Test12= 8.14D-15 1.01D-09 XBig12= 6.96D-13 8.17D-08. 1 vectors produced by pass 6 Test12= 8.14D-15 1.01D-09 XBig12= 2.62D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.427 -0.424 124.527 -0.345 6.627 100.283 210.368 -0.144 213.062 2.488 24.516 177.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.800S Tue Sep 5 09:45:34 2017 -18.76696 -18.76576 -18.76564 -18.75644 -18.71941 -14.02574 -14.02294 -10.01899 -9.99861 -9.97396 -9.96637 -9.95650 -9.95501 -9.93582 -9.91043 -9.90531 -0.95968 -0.94705 -0.93551 -0.93307 -0.92186 -0.85664 -0.82892 -0.71888 -0.71579 -0.69424 -0.63664 -0.61638 -0.58040 -0.55176 -0.53442 -0.50279 -0.49336 -0.48844 -0.47195 -0.45907 -0.44665 -0.43575 -0.42991 -0.41247 -0.40624 -0.38552 -0.38114 -0.37037 -0.35901 -0.34968 -0.34446 -0.33993 -0.33127 -0.32354 -0.31472 -0.30050 -0.29508 -0.28636 -0.27459 -0.23990 -0.22767 -0.22606 -0.21955 -0.21123 -0.20316 -0.19424 0.00123 0.02573 0.03394 0.04121 0.06289 0.06872 0.07292 0.08152 0.08499 0.09557 0.09984 0.10664 0.11926 0.12500 0.13137 0.13449 0.14315 0.14667 0.15581 0.15744 0.16872 0.17486 0.18098 0.19207 0.19515 0.20344 0.21103 0.21533 0.22492 0.23781 0.24259 0.25580 0.27219 0.27740 0.29488 0.30351 0.30903 0.31936 0.32472 0.33133 0.34451 0.35081 0.35900 0.36611 0.36850 0.38653 0.38840 0.39179 0.40483 0.40895 0.42742 0.44065 0.44359 0.45542 0.48366 0.49395 0.49857 0.51122 0.52043 0.53221 0.58201 0.59919 0.62286 0.64110 0.65025 0.66071 0.66524 0.70746 0.74643 0.75477 0.76435 0.78289 0.79342 0.81735 0.82994 0.83572 0.84987 0.86128 0.87284 0.88779 0.89515 0.89934 0.90977 0.93054 0.94241 0.95338 0.96197 0.99350 1.01032 1.01940 1.05457 1.06276 1.06905 1.07258 1.09253 1.10683 1.12272 1.16641 1.17534 1.18544 1.21572 1.22397 1.24359 1.27482 1.34924 1.35628 1.39266 1.44012 1.53394 1.64601 1.69173 1.71267 1.74379 1.82545 22.37618 22.44391 22.47880 22.51769 22.55950 22.57443 22.62258 22.65173 22.66109 31.49002 31.51275 41.47098 41.49067 41.51732 41.56912 41.57820 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 O O O O O N N 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 -0.268196 -0.447349 -0.439113 -0.437865 -0.309745 -0.162007 -0.406913 -0.020174 -0.498147 -0.131681 -0.032034 -0.371007 -0.418168 -0.349259 -0.141253 0.266865 0.294412 0.230898 0.270029 0.209959 0.239291 0.245799 0.238902 0.238192 0.230718 0.195831 0.186629 0.231761 0.329089 0.337089 0.344965 0.342480 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 O O O O O N N C C C C C C C C C -0.268196 -0.110260 -0.094148 -0.095385 -0.309745 -0.162007 -0.077824 0.274238 0.002781 0.078278 0.207257 0.113694 0.050742 0.033201 0.090508 0.266865 0.00000 -1.29799871e-01 1.57525123e+00 1.26748916e+00 1.52426845e+02 -4.23841529e-01 1.24527236e+02 -3.44948025e-01 6.62674794e+00 1.00283344e+02 -12.8130 -8.3874 0.0005 0.0005 0.0010 5.0296 19.3608 39.5466 47.7357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2559 39.5273 47.7106 72.5127 78.8988 123.7623 134.6496 170.7131 180.0052 195.4773 215.3436 242.1991 254.8515 276.6658 322.6815 332.6952 367.0184 413.2513 437.1888 454.2793 497.5045 509.8947 537.5392 548.9227 564.4312 619.8942 706.9800 716.5645 735.4108 775.4755 808.2338 854.3840 865.2260 889.1972 904.4270 921.1228 947.1093 972.1842 979.7834 996.6026 1022.1644 1036.8187 1049.8452 1070.7947 1082.0993 1094.0729 1146.8077 1156.6776 1163.9269 1184.0589 1197.6397 1204.5965 1212.8983 1226.6554 1246.6050 1265.7219 1285.4332 1292.3001 1299.7645 1314.9604 1328.3755 1331.6089 1351.4368 1357.7004 1369.9126 1377.5874 1407.9467 1425.7603 1435.5238 1445.2765 1451.2795 1455.6615 1474.4184 1633.4003 2922.0720 2972.1974 2977.1447 2988.4250 2990.5112 2995.2503 3027.8347 3032.3779 3065.2513 3067.1474 3102.9832 3110.3827 3559.5593 3559.7014 3561.9005 3573.6789 5.8270 4.4192 6.2438 3.7933 3.4305 8.4064 5.6650 1.4675 2.9954 2.6107 1.1502 1.4972 2.0765 3.0063 3.8561 3.9317 3.5279 3.4026 4.7484 2.7720 3.1085 4.3781 2.5646 4.8030 1.3471 4.4273 5.9686 6.9696 2.5476 4.6877 4.2284 3.2023 3.4249 3.1344 2.6709 2.6817 2.8331 3.4028 2.3988 2.7708 2.4108 2.7483 2.3046 1.8625 2.2319 2.0316 1.2899 1.5794 1.1658 1.6180 1.5360 1.2101 1.2078 1.6867 1.3656 1.9536 1.2665 1.3203 1.4627 1.3556 1.2770 1.3446 1.5375 1.4998 1.5691 1.4961 1.4826 1.6990 1.7134 1.2007 1.1062 1.0833 1.2565 5.4875 1.0573 1.0876 1.0894 1.0665 1.0815 1.0965 1.0646 1.0637 1.0974 1.0872 1.1035 1.1015 1.0666 1.0663 1.0768 1.0667 0.0013 0.0041 0.0084 0.0118 0.0126 0.0759 0.0605 0.0252 0.0572 0.0588 0.0314 0.0517 0.0795 0.1356 0.2366 0.2564 0.2800 0.3424 0.5347 0.3370 0.4533 0.6707 0.4366 0.8527 0.2529 1.0024 1.7577 2.1085 0.8118 1.6609 1.6274 1.3773 1.5106 1.4602 1.2872 1.3406 1.4973 1.8949 1.3568 1.6214 1.4841 1.7407 1.4966 1.2582 1.5398 1.4328 0.9995 1.2450 0.9305 1.3365 1.2981 1.0345 1.0469 1.4953 1.2504 1.8440 1.2330 1.2991 1.4559 1.3810 1.3276 1.4047 1.6544 1.6289 1.7349 1.6728 1.7316 2.0349 2.0804 1.4777 1.3727 1.3525 1.6094 8.6260 5.3188 5.6609 5.6888 5.6119 5.6988 5.7958 5.7505 5.7628 6.0752 6.0259 6.2602 6.2783 7.9627 7.9605 8.0488 8.0267 0.1464 1.5439 3.3553 7.2573 6.1915 5.4705 0.1804 79.5004 24.8764 72.0123 178.7934 79.8367 54.5400 26.9779 16.7319 6.6396 15.8217 1.3810 17.5851 9.1088 5.6888 18.2752 37.7956 8.9203 70.2401 2.4692 29.9641 10.0103 19.5151 2.7022 35.1405 125.6765 31.6355 26.5891 161.2648 57.6581 20.3081 38.1617 52.1432 22.0607 51.2760 94.4396 21.4112 30.0921 4.3301 3.7766 24.7932 50.4246 35.8941 16.6300 32.9632 11.5169 44.0916 139.1050 47.7466 49.2800 25.6773 18.5053 132.7920 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