Gaussian 09 GINC-KIMIK2023 CBGUSER 000227046 EM64L-G09RevD.01 8-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 232.1027999999999 0 1 AuxInfo=1/0/N:14,15,17,13,11,10,8,9,16,12,4,7,6,5,1,2,3/E:(1,2)/CRV:9.3,12.1/rA:33OOOOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s3s8;s4s8;s1s10;s2s3;s5s11;s12;s12;s5s6s7;s6;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12344.inp" -scrdir="/scratch/" chk=000227046.chk nprocshared=4 mem=7500MB #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 000227046 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 16 16 16 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 9 11 8 12 9 12 10 30 13 16 16 17 16 9 10 18 19 11 20 13 21 14 15 22 23 24 25 26 27 28 29 31 32 33 1.4375 1.4406 1.4273 1.4327 1.4229 1.4327 1.4212 0.9724 1.4184 1.3681 1.3624 1.4315 1.2236 1.5096 1.5081 1.0944 1.0943 1.5266 1.0944 1.5179 1.0977 1.5225 1.5245 1.0965 1.0965 1.0951 1.095 1.0959 1.0961 1.095 1.0951 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 9 10 13 16 2 2 2 9 9 10 1 1 1 3 3 8 4 4 4 8 8 11 1 1 1 10 10 13 2 2 2 3 3 14 5 5 5 11 11 22 12 12 12 24 24 25 12 12 12 27 27 28 5 5 6 6 6 6 31 31 32 1 2 3 4 5 6 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 17 17 17 17 17 17 11 12 12 30 16 17 9 10 18 10 18 18 3 8 19 8 19 19 8 11 20 11 20 20 10 13 21 13 21 21 3 14 15 14 15 15 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 31 32 33 32 33 33 108.7071 105.4411 105.937 107.4138 116.0629 115.5737 104.2663 110.8057 109.3404 103.4364 112.9984 115.3491 113.0565 107.3508 107.7337 105.465 110.0897 113.2129 109.4434 110.8747 109.074 101.671 114.0975 111.5173 106.0235 109.2949 107.0681 115.4664 109.0381 109.5892 110.1588 108.7243 109.0932 109.1382 108.5299 111.1921 108.8569 107.7784 114.3889 109.2039 111.1105 105.3079 111.3264 111.3407 110.5059 109.236 107.1116 107.1418 110.5642 111.2894 111.3014 107.1671 107.1028 109.2408 108.4939 125.5061 126.0 110.2369 108.1228 110.2459 108.7208 110.7136 108.7336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 8 8 8 12 12 12 9 9 9 30 30 30 16 16 16 13 13 17 17 16 16 16 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 4 4 4 8 8 8 20 20 20 1 1 1 10 10 10 21 21 21 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 9 9 9 11 11 11 8 8 8 12 12 12 9 9 9 12 12 12 10 10 10 13 13 13 16 16 16 16 17 17 17 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 8 19 10 13 21 9 10 18 3 14 15 1 8 19 2 14 15 8 11 20 11 22 23 6 7 5 7 31 32 33 1 3 19 1 3 19 1 3 19 4 11 20 4 11 20 4 11 20 1 13 21 1 13 21 1 13 21 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 119.9005 4.0133 -118.2258 18.3859 143.4526 -97.922 26.8137 137.4909 -94.2837 -15.1604 -134.711 103.8732 -96.6954 20.3083 142.7635 -3.8773 115.4216 -123.2541 -65.0516 -176.411 60.4128 120.0011 -121.67 -4.94 179.9525 0.0012 -179.9552 -0.0042 -61.2282 -179.952 61.3036 91.1014 -29.7067 -150.1337 -24.8471 -145.6552 93.9178 -150.2689 88.9231 -31.504 165.9309 -76.7613 43.4154 -82.8574 34.4505 154.6272 41.0381 158.346 -81.4773 83.2368 -37.9319 -161.7933 -33.0301 -154.1989 81.9398 -155.0073 83.824 -40.0374 -179.8627 62.7096 -53.0216 -60.4782 -177.9059 66.3629 63.0937 -54.3339 -170.0652 178.9783 -58.8641 60.0806 58.7932 -179.0492 -60.1045 -60.8989 61.2587 -179.7967 -60.4828 58.4986 -179.3914 59.5599 178.5413 -59.3487 179.6132 -61.4053 60.7046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7994 LenP2D= 26132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.89D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00173 0.00218 0.00469 0.00495 0.00859 0.00883 0.01279 0.01365 0.02157 0.02204 0.03368 0.03525 0.04325 0.04636 0.04839 0.05142 0.05395 0.05666 0.05699 0.05724 0.05754 0.05784 0.05899 0.06266 0.06325 0.06931 0.07610 0.08331 0.08909 0.09306 0.09733 0.10247 0.10719 0.10804 0.10882 0.11194 0.11775 0.13434 0.14672 0.15319 0.15827 0.15965 0.15969 0.16018 0.16044 0.16086 0.16117 0.16133 0.16291 0.16454 0.18931 0.19150 0.19829 0.21165 0.24248 0.24913 0.25038 0.25426 0.27356 0.28904 0.29944 0.30337 0.30364 0.30698 0.33835 0.33996 0.34102 0.34162 0.34205 0.34228 0.34237 0.34245 0.34276 0.34286 0.34322 0.34331 0.34342 0.34442 0.34519 0.35353 0.37406 0.37846 0.38536 0.38619 0.40803 0.41450 0.42794 0.43046 0.52344 0.52887 0.53559 0.93944 RFO step: Lambda=-8.56144730D-08. 1 2 3 0.00201454 0.00000232 0.00000000 0.00000098 0.00000021 0.00000021 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 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 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 2.78231 2.81182 2.78753 2.83354 2.74004 2.81349 2.77378 1.86760 2.82109 2.60762 2.61719 2.80157 2.36446 2.93556 2.91838 2.08656 2.07622 2.92168 2.08700 2.87997 2.09218 2.89317 2.88861 2.08464 2.07933 2.08519 2.08565 2.08185 2.08304 2.08502 2.08548 2.08431 2.07612 2.08435 1.90992 1.91486 1.91030 1.91301 2.00240 1.99313 1.82121 1.90656 1.93125 1.83543 1.98607 1.97451 1.99072 1.85692 1.87215 1.83612 1.85840 2.05498 1.91550 1.89567 1.95753 1.78753 1.94972 1.95003 1.84107 1.86095 1.91821 2.01920 1.90040 1.92078 1.83521 1.89867 1.91443 1.93502 1.87975 1.99409 1.82576 1.91182 1.91376 1.93754 1.94656 1.92578 1.91724 1.91972 1.92876 1.89997 1.89049 1.90717 1.92226 1.92192 1.91941 1.90177 1.89823 1.89987 1.87348 2.20800 2.20170 1.92663 1.82439 1.92609 1.93951 1.90751 1.93877 1.95775 -0.05831 -2.27205 0.40097 2.55676 -1.64503 0.26744 2.22285 -1.87550 -0.02132 -2.09495 1.99559 -1.60567 0.42253 2.61624 -0.25877 1.79033 -2.29948 -1.52655 2.81540 0.65148 -3.12295 -1.04499 1.07072 -3.11621 0.02845 -3.12998 0.00856 -1.04980 -3.13674 1.06066 1.69975 -0.41828 -2.48407 -0.30634 -2.42436 1.79303 -2.47671 1.68845 -0.37734 2.85827 -1.41369 0.67574 -1.47888 0.53234 2.62177 0.69877 2.70999 -1.48376 1.45350 -0.59836 -2.77168 -0.57209 -2.62395 1.48592 -2.66131 1.57001 -0.60330 2.97862 0.91812 -1.23721 -1.26381 2.95887 0.80354 0.89891 -1.16159 2.96627 -3.09154 -1.00054 1.10670 1.18176 -3.01042 -0.90318 -0.94607 1.14493 -3.03101 -0.95243 1.14535 -3.04422 1.03598 3.13376 -1.05581 -3.08933 -0.99155 1.10206 -0.00006 0.00002 -0.00007 -0.00001 0.00004 0.00003 0.00004 0.00000 -0.00012 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00005 -0.00007 -0.00026 0.00012 0.00004 -0.00012 0.00000 -0.00029 0.00009 -0.00005 -0.00020 -0.00002 0.00024 0.00012 0.00000 -0.00001 0.00004 0.00003 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-0.00022 -0.00027 -0.00029 -0.00032 -0.00037 -0.00021 -0.00024 -0.00028 -0.00016 0.00012 -0.00004 -0.00026 0.00002 -0.00014 -0.00007 0.00020 0.00005 -0.00141 -0.00160 -0.00122 -0.00161 -0.00180 -0.00142 -0.00150 -0.00169 -0.00131 0.00049 0.00047 0.00038 0.00048 0.00046 0.00036 0.00068 0.00066 0.00056 0.00082 0.00089 0.00086 0.00090 0.00097 0.00094 0.00079 0.00086 0.00083 -0.00012 0.00005 -0.00012 -0.00009 0.00006 0.00013 0.00009 0.00002 -0.00019 0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00001 -0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00003 0.00009 0.00001 0.00007 -0.00003 0.00014 -0.00020 0.00009 -0.00002 -0.00004 0.00003 0.00002 0.00005 -0.00005 -0.00005 0.00001 0.00002 0.00008 0.00011 -0.00008 -0.00005 -0.00008 0.00003 -0.00011 0.00001 -0.00005 0.00008 0.00005 0.00001 0.00005 -0.00016 0.00003 -0.00004 0.00002 0.00009 0.00015 -0.00002 -0.00005 0.00003 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-0.00064 0.00082 0.00068 0.00074 0.00117 0.00103 0.00109 0.00114 0.00101 0.00106 -0.00035 -0.00025 -0.00032 -0.00039 -0.00029 -0.00036 -0.00035 -0.00025 -0.00033 -0.00049 -0.00019 -0.00046 -0.00070 -0.00039 -0.00067 -0.00040 -0.00010 -0.00037 -0.00145 -0.00171 -0.00125 -0.00174 -0.00200 -0.00153 -0.00149 -0.00175 -0.00129 0.00018 0.00018 0.00003 0.00022 0.00022 0.00007 0.00035 0.00035 0.00020 0.00065 0.00076 0.00074 0.00083 0.00094 0.00091 0.00074 0.00085 0.00083 2.78201 2.81181 2.78734 2.83319 2.74022 2.81366 2.77375 1.86761 2.82061 2.60773 2.61710 2.80139 2.36443 2.93582 2.91848 2.08657 2.07623 2.92171 2.08702 2.88007 2.09217 2.89313 2.88871 2.08464 2.07935 2.08517 2.08566 2.08186 2.08304 2.08503 2.08547 2.08435 2.07611 2.08437 1.90990 1.91500 1.91056 1.91303 2.00251 1.99319 1.82131 1.90621 1.93144 1.83540 1.98611 1.97453 1.99083 1.85696 1.87202 1.83609 1.85832 2.05507 1.91569 1.89571 1.95754 1.78748 1.94948 1.95009 1.84086 1.86071 1.91832 2.01943 1.90041 1.92085 1.83531 1.89844 1.91467 1.93499 1.87964 1.99414 1.82611 1.91200 1.91386 1.93723 1.94633 1.92573 1.91732 1.91966 1.92869 1.89996 1.89061 1.90712 1.92224 1.92203 1.91925 1.90181 1.89824 1.89987 1.87346 2.20796 2.20176 1.92668 1.82444 1.92615 1.93947 1.90740 1.93877 1.95616 -0.05996 -2.27375 0.40246 2.55830 -1.64349 0.26803 2.22332 -1.87512 -0.02287 -2.09640 1.99407 -1.60745 0.42084 2.61460 -0.25681 1.79205 -2.29779 -1.52550 2.81639 0.65236 -3.12236 -1.04448 1.07134 -3.11616 0.02859 -3.12967 0.00878 -1.05038 -3.13732 1.06002 1.70056 -0.41760 -2.48333 -0.30517 -2.42333 1.79412 -2.47557 1.68946 -0.37628 2.85793 -1.41394 0.67542 -1.47927 0.53205 2.62140 0.69842 2.70974 -1.48409 1.45301 -0.59855 -2.77214 -0.57279 -2.62435 1.48525 -2.66171 1.56991 -0.60368 2.97717 0.91641 -1.23846 -1.26555 2.95687 0.80201 0.89742 -1.16334 2.96498 -3.09136 -1.00037 1.10673 1.18198 -3.01021 -0.90311 -0.94572 1.14528 -3.03081 -0.95177 1.14612 -3.04348 1.03681 3.13470 -1.05490 -3.08859 -0.99070 1.10289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000015 0.007437 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924069e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 9 11 8 12 9 12 10 30 13 16 16 17 16 9 10 18 19 11 20 13 21 14 15 22 23 24 25 26 27 28 29 31 32 33 1.4723 1.4879 1.4751 1.4994 1.45 1.4888 1.4678 0.9883 1.4929 1.3799 1.385 1.4825 1.2512 1.5534 1.5443 1.1042 1.0987 1.5461 1.1044 1.524 1.1071 1.531 1.5286 1.1031 1.1003 1.1034 1.1037 1.1017 1.1023 1.1033 1.1036 1.103 1.0986 1.103 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 8 9 10 13 16 2 2 2 9 9 10 1 1 1 3 3 8 4 4 4 8 8 11 1 1 1 10 10 13 2 2 2 3 3 14 5 5 5 11 11 22 12 12 12 24 24 25 12 12 12 27 27 28 5 5 6 6 6 6 31 31 32 1 2 3 4 5 6 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 17 17 17 17 17 17 11 12 12 30 16 17 9 10 18 10 18 18 3 8 19 8 19 19 8 11 20 11 20 20 10 13 21 13 21 21 3 14 15 14 15 15 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 31 32 33 32 33 33 109.4302 109.7132 109.4523 109.6072 114.7293 114.1977 104.3474 109.2377 110.6522 105.1623 113.7933 113.1312 114.0601 106.3935 107.2663 105.2017 106.4783 117.7419 109.7502 108.6139 112.158 102.4181 111.711 111.7283 105.4854 106.6243 109.9052 115.6914 108.885 110.0528 105.15 108.786 109.6885 110.8685 107.7019 114.2531 104.6081 109.5393 109.6505 111.013 111.5299 110.3393 109.85 109.9916 110.5097 108.8605 108.3173 109.2725 110.1371 110.1176 109.974 108.9635 108.7603 108.8543 107.3428 126.509 126.148 110.3879 104.5298 110.3566 111.1258 109.2921 111.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 8 8 8 12 12 12 9 9 9 30 30 30 16 16 16 13 13 17 17 16 16 16 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 4 4 4 8 8 8 20 20 20 1 1 1 10 10 10 21 21 21 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 9 9 9 11 11 11 8 8 8 12 12 12 9 9 9 12 12 12 10 10 10 13 13 13 16 16 16 16 17 17 17 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 8 19 10 13 21 9 10 18 3 14 15 1 8 19 2 14 15 8 11 20 11 22 23 6 7 5 7 31 32 33 1 3 19 1 3 19 1 3 19 4 11 20 4 11 20 4 11 20 1 13 21 1 13 21 1 13 21 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 112.1707 -3.3407 -130.1787 22.9739 146.4918 -94.2534 15.323 127.3598 -107.4581 -1.2214 -120.032 114.3387 -91.998 24.2091 149.8995 -14.8265 102.5783 -131.7503 -87.4651 161.3104 37.3272 -178.932 -59.8738 61.3478 -178.5454 1.6302 -179.3347 0.4905 -60.1489 -179.7218 60.7711 97.3884 -23.9655 -142.3265 -17.5519 -138.9057 102.7332 -141.9051 96.741 -21.62 163.7669 -80.9987 38.7168 -84.7338 30.5006 150.2161 40.0367 155.2711 -85.0134 83.2794 -34.2836 -158.8055 -32.7784 -150.3414 85.1367 -152.4818 89.9552 -34.5667 170.6624 52.6046 -70.8868 -72.4111 169.531 46.0397 51.5037 -66.5541 169.9545 -177.1325 -57.3269 63.4093 67.7098 -172.4846 -51.7484 -54.2059 65.5997 -173.6641 -54.57 65.6239 -174.4211 59.3575 179.5514 -60.4936 -177.0057 -56.8117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1027999999999 AuxInfo=1/0/N:14,15,17,13,11,10,8,9,16,12,4,7,6,5,1,2,3/E:(1,2)/CRV:9.3,12.1/rA:33OOOOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s3s8;s4s8;s1s10;s2s3;s5s11;s12;s12;s5s6s7;s6;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018805 0.000000 2.386036 2.349423 0.000000 3.025822 3.638111 4.336651 0.000000 3.648855 4.928876 5.763775 3.194499 0.000000 5.728321 6.528631 7.716587 4.263244 2.215874 0.000000 4.698401 6.214538 6.808848 3.080878 2.305058 2.304961 0.000000 2.374787 1.427276 2.334354 2.391895 4.378680 5.944104 5.214072 0.000000 1.437481 2.319052 1.422917 2.983410 4.645882 6.521079 5.445644 1.509620 0.000000 2.370645 2.416766 3.517035 1.421181 2.968078 4.439069 3.826007 1.508138 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1.098635 9.154920 9.637604 6.576621 6.566895 5.911328 5.902722 10.336132 9.393272 8.575526 11.540005 11.305852 11.973675 7.170466 1.815772 0.000000 7.380545 8.877774 9.609206 6.964309 3.950776 2.133569 2.744123 8.437447 8.629429 6.978927 6.268180 9.623231 5.035298 9.165384 11.100058 2.704303 1.102989 9.184988 9.178634 6.803322 6.239870 4.987986 5.317366 9.925594 9.272271 8.169888 11.480901 11.326109 11.734398 7.365945 1.799166 1.815326 0.000000 1.1558625 0.1915187 0.1866718 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7847 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.80D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -915.714022240452 -915.831873253598 -0.117851013145 -915.937744695526 -0.105871441929 -915.215789418181 0.721955277345 -916.002694248055 -0.786904829873 -916.068216507567 -0.065522259512 -916.076255241243 -0.008038733676 -916.076545181097 -0.000289939854 -916.076558479722 -0.000013298625 -916.076458397434 0.000100082288 -916.076458204784 0.000000192650 -916.076458724363 -0.000000519579 -916.076458902763 -0.000000178400 -916.076458938361 -0.000000035598 -916.076458938761 -0.000000000400 -916.076458938844 -0.000000000083 -916.076458938839 0.000000000005 -916.076458939 17 9.134659597375e+02 -4.879922909968e+03 1.684779552127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 983040000 MDV= 772699793 LenX= 772699793 LenY= 772658548 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69538718e-03 1.42345206e+00 -1.15292405e-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 8 8 8 8 8 8 8 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 -0.001722834 -0.022541981 0.010171360 0.011175616 0.006266829 -0.017375783 0.001758389 -0.010516812 0.019387314 0.015161973 -0.012369733 0.020542767 0.014239623 0.010391220 -0.023235220 -0.012044714 -0.002781874 -0.026613675 0.011436266 -0.002198657 0.037222111 0.009013438 0.017386071 0.007315617 -0.000127258 -0.007325288 0.031642496 0.003621659 0.006688870 -0.020966913 0.009939360 0.002432714 -0.014708535 -0.054252694 0.000347776 -0.040447483 -0.021846727 -0.026062501 0.016677639 0.004300695 -0.004837327 -0.007459723 -0.004965160 0.005333766 0.006081281 -0.002771625 0.001472090 -0.012541893 0.016672023 0.008918140 0.006606871 0.003194757 0.006165890 0.008242799 -0.005222298 -0.004432483 0.005065530 -0.003210915 0.003373360 -0.010116029 0.001802833 0.004328496 -0.008536781 -0.001317142 -0.004473830 -0.005546171 0.003675482 0.008521870 0.004057136 -0.004923309 -0.000772912 0.002130548 -0.002463878 0.004625401 -0.003407707 0.005318037 -0.003072016 0.001106035 0.002175377 0.002856479 0.005761366 -0.000387811 0.001088896 -0.005654662 -0.003916000 -0.003883671 -0.000403859 0.002882500 0.014356170 0.008252316 0.000475557 0.003023315 0.007225409 -0.001315771 0.000046661 -0.006889905 0.003644552 -0.002354927 0.006415745 0.054252694 0.012681759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.105109165617 -916.105141115373 -0.000031949756 -916.105140343295 0.000000772078 -916.105141514166 -0.000001170872 -916.105141518789 -0.000000004623 -916.105141541412 -0.000000022623 -916.105141542408 -0.000000000996 -916.105141542453 -0.000000000045 -916.105141542454 -0.000000000001 -916.105141542 9 9.120874992453e+02 -4.784777739017e+03 1.638361341702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 983040000 MDV= 772699793 LenX= 772699793 LenY= 772658548 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.814842 -18.814023 -18.782053 -18.781684 -18.780777 -18.776129 -18.764594 -10.069802 -10.014388 -10.007854 -9.973608 -9.972857 -9.965620 -9.957467 -9.956508 -9.893193 -9.892087 -1.045585 -1.006533 -0.966154 -0.955305 -0.940275 -0.938351 -0.909353 -0.740826 -0.726051 -0.685366 -0.663012 -0.636349 -0.620477 -0.566216 -0.547457 -0.533090 -0.523612 -0.492013 -0.480111 -0.475106 -0.452789 -0.444358 -0.427751 -0.421027 -0.420638 -0.410956 -0.404879 -0.395982 -0.389243 -0.380598 -0.367891 -0.354906 -0.351487 -0.351183 -0.336463 -0.332314 -0.325282 -0.324331 -0.311393 -0.300576 -0.292355 -0.278177 -0.263361 -0.258302 -0.250032 -0.243977 -0.241155 -0.225901 -0.219265 -0.026813 0.003636 0.010964 0.042772 0.049504 0.064697 0.082540 0.086365 0.094648 0.097947 0.104352 0.111082 0.114389 0.117153 0.122289 0.129719 0.134454 0.144794 0.147622 0.158277 0.167663 0.169212 0.171885 0.177503 0.182085 0.189023 0.192587 0.196343 0.202513 0.212935 0.219415 0.225270 0.229322 0.242292 0.247191 0.257342 0.264527 0.271090 0.279435 0.283043 0.296897 0.305148 0.310958 0.324168 0.330034 0.334285 0.346692 0.357490 0.360433 0.369156 0.379364 0.383119 0.398880 0.404069 0.412584 0.420254 0.430479 0.439824 0.459102 0.467059 0.482384 0.508770 0.512700 0.565757 0.588359 0.615203 0.624732 0.645507 0.658795 0.681084 0.725411 0.746505 0.776267 0.786533 0.805094 0.806679 0.811035 0.830640 0.846848 0.851605 0.868109 0.869216 0.889686 0.902279 0.931299 0.939133 0.952229 0.960493 0.982759 0.994209 1.009151 1.026874 1.031930 1.038883 1.052038 1.063899 1.075540 1.079991 1.081035 1.104560 1.122063 1.127954 1.149058 1.179331 1.192433 1.220916 1.247718 1.258554 1.313898 1.334147 1.348313 1.456937 1.624566 1.652880 1.709300 1.725841 1.761923 1.816383 1.867660 22.341630 22.397795 22.460031 22.497374 22.518307 22.554237 22.596927 22.624235 22.636449 22.644345 41.479265 41.501909 41.507489 41.520168 41.526491 41.566560 41.579400 29.116214 29.115790 29.118268 29.116009 29.116911 29.116616 29.117541 15.958761 15.962458 15.959953 15.958475 15.956959 15.957316 15.957566 15.958480 15.955055 15.954998 2.442285 2.195011 2.624060 2.494150 2.625374 2.801195 2.757943 1.636902 1.790623 1.732511 1.724843 1.363933 1.771740 1.716143 1.861123 1.654472 1.712837 1.780017 1.621577 1.298488 1.508130 1.535827 1.532543 1.478232 2.055056 1.470056 1.412983 1.337080 1.595183 1.519904 1.614719 1.200300 1.496877 1.261308 1.450912 1.973431 2.001099 1.282104 2.184073 2.112070 2.334594 2.298403 2.317115 2.290914 2.230767 2.350227 2.516390 2.359344 2.321511 2.546294 2.185271 1.997389 2.017867 2.109720 2.080589 1.882875 1.618028 1.620965 1.811018 1.995520 2.029340 1.312418 1.478622 1.640204 1.591410 1.883568 1.383522 1.767498 1.769431 1.314390 1.119819 1.230533 1.519848 1.440793 1.529446 1.353679 1.558709 1.535365 1.486657 1.259566 2.076602 2.503256 1.801543 1.547785 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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 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 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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|33 H 1S|2S 1.13244 0.85925 0.95006 0.91480 1.01548 1.13258 1.25060 0.23478 0.36886 0.38513 1.13243 0.85928 0.94530 0.93505 1.15704 1.15511 1.08774 0.34438 0.37871 0.30495 1.13244 0.85924 0.95124 0.91417 1.11645 1.20104 1.08700 0.30605 0.41380 0.26631 1.13234 0.85948 0.94254 0.92526 1.27920 1.07821 1.08392 0.49993 0.30546 0.34914 1.13237 0.85932 0.95216 0.88597 0.99063 1.21671 1.21680 0.18357 0.40684 0.40860 1.13240 0.85930 0.95534 0.88059 1.00852 1.19872 1.21019 0.19718 0.40079 0.40530 1.13254 0.85917 0.97655 0.85444 1.24580 1.05777 1.07457 0.40348 0.31213 0.35269 1.17448 0.81392 0.74990 0.55172 0.86275 0.90722 0.77873 0.05453 0.14631 0.11490 1.17459 0.81397 0.76583 0.52007 0.71636 0.84841 0.91489 0.06603 0.09340 0.17894 1.17445 0.81400 0.74635 0.57364 0.84086 0.93741 0.77033 0.06327 0.20039 0.03142 1.17444 0.81391 0.74690 0.56876 0.82637 0.79887 0.92775 0.00249 0.04894 0.14650 1.17474 0.81380 0.77724 0.42004 0.86326 0.71154 0.82421 0.01065 0.04324 -0.00277 1.17442 0.81408 0.75073 0.64857 0.79537 0.88792 0.90160 0.06346 0.13596 0.17453 1.17422 0.81427 0.72866 0.68565 0.93235 0.91950 0.87439 0.22680 0.18810 0.13475 1.17422 0.81427 0.72927 0.68359 0.86394 0.92509 0.93614 0.12571 0.20629 0.22765 1.17452 0.81432 0.80781 0.13085 0.82142 0.82042 0.80886 0.04334 0.12160 0.12598 1.17437 0.81432 0.75204 0.67685 0.66403 0.98119 0.98296 0.05726 0.20083 0.20312 0.51551 0.23406 0.51593 0.22965 0.51221 0.22051 0.51471 0.24271 0.51017 0.23660 0.50709 0.21395 0.50735 0.27130 0.50716 0.27110 0.51053 0.24440 0.50878 0.25694 0.50748 0.27344 0.50699 0.26665 0.48721 0.15586 0.51012 0.24659 0.51279 0.25038 0.51016 0.24650 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 O O O O O O O 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 -0.243986 -0.299991 -0.247745 -0.455474 -0.252959 -0.248320 -0.269137 -0.154465 -0.092480 -0.152118 -0.054945 0.364041 -0.346649 -0.678684 -0.686172 0.330882 -0.506972 0.250432 0.254421 0.267284 0.242578 0.253234 0.278960 0.221345 0.221747 0.245074 0.234277 0.219083 0.226362 0.356925 0.243288 0.236831 0.243334 0.00000 -7.73801918e-02 1.33055929e+00 -2.74145302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1967 3.3819 -0.6968 3.4586 -85.1882 -101.3541 -96.3974 2.3088 -4.1809 9.5991 9.1251 -7.0409 -2.0842 2.3088 -4.1809 9.5991 113.8241 -0.7420 -7.0839 11.7687 33.3658 -60.3529 -3.2189 0.9290 8.0150 1.4563 -5176.0004 -519.8959 -733.3446 230.6704 -102.2242 85.9352 31.2403 82.6257 -7.4269 -1192.7218 -1080.0144 -176.5804 43.1798 24.9260 24.3198 0 -916.1051415 5.688E-9 3.306E-5 6.7842684,-5.2347261,-1.5495423,1.7165614,-3.1084106,7.1366843 C01[X(C10H16O7)] -0.0773802 1.3305593 -0.2741453 @ -0.000034159 0.000024215 0.000074598 0.000030584 -0.000023530 0.000054860 -0.000021078 -0.000026942 -0.000009791 0.000032198 0.000011919 0.000029261 -0.000095182 -0.000082115 0.000077215 -0.000009874 -0.000008125 0.000037541 -0.000014823 0.000023501 -0.000009264 -0.000074319 0.000044630 -0.000094399 0.000088036 -0.000047670 0.000011483 -0.000011847 -0.000034244 -0.000030377 -0.000015745 0.000025002 -0.000034530 -0.000011775 0.000023532 -0.000037825 0.000114117 0.000075345 -0.000094901 0.000003430 -0.000002357 0.000025825 0.000000034 0.000006449 0.000010653 0.000069387 -0.000001620 -0.000021545 -0.000006159 0.000006456 -0.000013024 0.000014548 -0.000003162 0.000006883 -0.000009802 -0.000008525 -0.000002646 -0.000006734 0.000004404 0.000004326 -0.000005244 -0.000002097 0.000009239 -0.000009113 0.000002810 0.000013875 -0.000018215 0.000002864 0.000004645 0.000003070 -0.000000692 -0.000002485 0.000001115 -0.000006574 -0.000003003 -0.000000145 0.000002949 -0.000001384 0.000003889 -0.000007418 -0.000005772 -0.000006965 -0.000006162 -0.000002334 0.000002472 -0.000003946 -0.000003711 -0.000010269 0.000006022 -0.000001326 0.000000420 0.000004220 0.000000078 -0.000002196 -0.000001654 0.000002827 0.000000344 0.000002514 0.000005007 232.1027999999999 AuxInfo=1/0/N:14,15,17,13,11,10,8,9,16,12,4,7,6,5,1,2,3/E:(1,2)/CRV:9.3,12.1/rA:33OOOOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s3s8;s4s8;s1s10;s2s3;s5s11;s12;s12;s5s6s7;s6;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000227046 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1027999999999 0 1 AuxInfo=1/0/N:14,15,17,13,11,10,8,9,16,12,4,7,6,5,1,2,3/E:(1,2)/CRV:9.3,12.1/rA:33OOOOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s3s8;s4s8;s1s10;s2s3;s5s11;s12;s12;s5s6s7;s6;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13234.inp" -scrdir="/scratch/" chk=000227046-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 000227046 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 16 16 16 16 16 16 16 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 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 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 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 (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| 0.000395 0.000076 0.081004 0.019578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.803382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.2237856897 202 472 202 66 66 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 33 33 33 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 0 232.1027999999999 AuxInfo=1/0/N:14,15,17,13,11,10,8,9,16,12,4,7,6,5,1,2,3/E:(1,2)/CRV:9.3,12.1/rA:33OOOOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s3s8;s4s8;s1s10;s2s3;s5s11;s12;s12;s5s6s7;s6;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.163296 0.000000 2.451710 2.373150 0.000000 3.056373 3.731669 4.484692 0.000000 3.687225 5.013947 5.793238 3.348626 0.000000 5.908575 6.969954 7.986812 5.124574 2.227458 0.000000 5.110746 7.173305 7.507913 4.809678 2.350335 2.351176 0.000000 2.423211 1.475095 2.386797 2.464041 4.489893 6.549832 6.426250 0.000000 1.472334 2.392637 1.449965 3.124489 4.766886 6.977980 6.379456 1.553432 0.000000 2.415120 2.462128 3.575966 1.467822 3.069289 5.053359 5.052881 1.544342 2.460304 0.000000 1.487949 3.023991 3.416109 2.448183 2.387226 4.599591 4.249689 2.408793 2.416465 1.546085 0.000000 3.223693 1.499443 1.488837 4.799038 5.822951 7.879843 7.838129 2.432363 2.399347 3.579833 3.620432 0.000000 2.415396 4.529917 4.755041 2.796666 1.492858 3.607400 2.771241 3.769165 3.642503 2.599227 1.524013 5.115910 0.000000 3.549074 2.463910 2.486879 5.547605 5.663759 7.583631 7.655830 3.499179 3.332171 4.181745 3.757392 1.531002 5.117603 0.000000 4.628909 2.475744 2.436639 5.921922 7.282211 9.300531 9.331775 3.457917 3.546515 4.810866 5.091258 1.528587 6.597741 2.569662 0.000000 4.815717 6.389806 7.064524 4.321692 1.379895 1.384959 1.251219 5.795480 5.989447 4.343565 3.669651 7.176829 2.419969 6.961288 8.648727 0.000000 7.204412 8.444860 9.380601 6.371382 3.592299 1.482526 2.752027 7.971891 8.336860 6.461136 5.978182 9.334651 4.824479 9.003053 10.769427 2.408149 0.000000 3.330384 2.131659 2.995090 2.629204 5.283581 7.246468 7.132005 1.104160 2.239711 2.223487 3.381528 3.090869 4.594875 4.376344 3.708922 6.528160 8.635818 0.000000 2.082104 3.330837 2.052624 3.350819 5.407707 7.599419 6.745510 2.282369 1.098688 3.146626 3.198311 3.276577 4.149344 4.313069 4.157572 6.517473 8.887961 2.537988 0.000000 3.354239 2.590519 4.290593 2.144056 3.070493 4.750067 5.261912 2.206021 3.396617 1.104391 2.207781 3.922784 3.126971 4.368460 5.065112 4.339004 6.191297 2.756578 4.172485 0.000000 2.135761 2.899428 3.552340 3.373485 2.548952 4.587836 4.610766 2.847145 2.961492 2.173522 1.107135 3.387338 2.169206 3.122903 4.884305 3.865719 6.007428 3.911236 3.924334 2.393990 0.000000 2.609636 5.142752 4.980687 3.808964 2.132401 3.963458 2.734294 4.495059 4.039043 3.539856 2.178356 5.454789 1.103145 5.246463 6.966827 2.700509 5.020616 5.393453 4.504207 4.101588 2.564400 0.000000 2.768356 4.988118 5.111516 2.385224 2.131697 3.955046 2.773789 3.944889 3.812001 2.785500 2.182695 5.650862 1.100332 5.893025 7.058372 2.711723 5.024449 4.562460 4.053600 3.451268 3.090304 1.808717 0.000000 4.147557 3.426441 2.802058 6.466033 6.542430 8.468352 8.393057 4.377723 3.924135 5.163295 4.613328 2.169978 5.891529 1.103433 2.783258 7.789128 9.850086 5.197957 4.765609 5.438173 4.019436 5.861875 6.661159 0.000000 4.388667 2.686834 3.437919 5.977018 5.907602 7.635913 8.033683 3.978979 4.174397 4.534131 4.279798 2.171972 5.625283 1.103681 2.873362 7.204223 9.062456 4.794557 5.201387 4.449635 3.485238 5.839398 6.457462 1.795284 0.000000 2.897722 2.743699 2.685539 5.104488 4.765381 6.686330 6.656966 3.447604 3.142452 3.768578 2.996467 2.177047 4.210535 1.101669 3.513113 6.008954 8.069930 4.475846 4.158745 4.016299 2.268272 4.236107 5.069467 1.787548 1.798451 0.000000 4.848837 2.682154 2.675768 5.723648 7.574193 9.613903 9.585092 3.330673 3.544051 4.816161 5.351785 2.170668 6.836899 3.512973 1.102300 8.932735 11.078736 3.248192 3.935768 5.130301 5.346659 7.308882 7.138978 3.807051 3.845510 4.333447 0.000000 5.375203 2.771811 3.405459 6.438196 7.601797 9.482820 9.772168 4.024823 4.401185 5.232297 5.593182 2.171204 7.112432 2.806206 1.103345 8.977924 10.961467 4.265053 5.114570 5.258759 5.227797 7.527671 7.649777 3.082926 2.668571 3.836627 1.795241 0.000000 5.045915 3.434431 2.683246 6.734648 7.972015 10.035105 9.916478 4.297655 4.032280 5.651936 5.723204 2.169555 7.180230 2.852995 1.103587 9.312463 11.484962 4.588840 4.523286 6.003008 5.499853 7.407328 7.659662 2.621056 3.297823 3.815381 1.793164 1.795067 0.000000 3.973686 4.039941 5.110553 0.988291 3.939005 5.444281 5.405838 2.871975 3.832266 2.026030 3.294775 5.272441 3.659442 6.117396 6.241050 4.838056 6.652547 2.726004 4.025949 2.304156 4.093324 4.715655 3.233747 7.082946 6.429411 5.782514 5.934389 6.662243 7.138520 0.000000 7.434402 8.815427 9.685550 6.308116 3.955533 2.133950 2.730431 8.175109 8.529634 6.645958 6.275737 9.755508 5.025170 9.570336 11.181564 2.700205 1.102972 8.742080 8.963469 6.462502 6.487616 5.284862 4.982250 10.433753 9.702051 8.646618 11.396852 11.438594 11.914837 6.534057 0.000000 7.961981 8.869859 10.016118 6.995552 4.281808 2.054785 3.816958 8.514690 9.021612 7.005402 6.645458 9.827320 5.642639 9.456421 11.213905 3.289881 1.098635 9.154921 9.637604 6.576621 6.566895 5.911329 5.902723 10.336133 9.393272 8.575527 11.540006 11.305852 11.973675 7.170467 1.815772 0.000000 7.380545 8.877773 9.609206 6.964309 3.950776 2.133569 2.744124 8.437447 8.629429 6.978927 6.268180 9.623230 5.035298 9.165383 11.100058 2.704302 1.102989 9.184989 9.178634 6.803321 6.239870 4.987986 5.317366 9.925594 9.272271 8.169888 11.480901 11.326109 11.734398 7.365945 1.799167 1.815327 0.000000 C10H16O7 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 0 232.1027999999999 AuxInfo=1/0/N:14,15,17,13,11,10,8,9,16,12,4,7,6,5,1,2,3/E:(1,2)/CRV:9.3,12.1/rA:33OOOOOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s3s8;s4s8;s1s10;s2s3;s5s11;s12;s12;s5s6s7;s6;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1558625 0.1915187 0.1866719 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= 9045 NPrTT= 46158 LenC2= 7847 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.80D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -915.754683482340 -915.864361485611 -0.109678003270 -915.955942247485 -0.091580761874 -915.241435325369 0.714506922115 -916.038466972354 -0.797031646985 -916.097288001028 -0.058821028674 -916.104761658287 -0.007473657259 -916.105206003673 -0.000444345385 -916.105216807175 -0.000010803502 -916.105238187119 -0.000021379944 -916.105237863626 0.000000323494 -916.105238480151 -0.000000616525 -916.105238503517 -0.000000023366 -916.105238542295 -0.000000038779 -916.105238544833 -0.000000002538 -916.105238544860 -0.000000000027 -916.105238544850 0.000000000010 -916.105238545 17 9.120870984990e+02 -4.784776889404e+03 1.638360766670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389174. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.98D-15 1.00D-09 XBig12= 1.36D+02 4.12D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.98D-15 1.00D-09 XBig12= 3.30D+01 2.29D+00. 99 vectors produced by pass 2 Test12= 8.98D-15 1.00D-09 XBig12= 1.62D-01 7.68D-02. 99 vectors produced by pass 3 Test12= 8.98D-15 1.00D-09 XBig12= 5.38D-05 1.01D-03. 68 vectors produced by pass 4 Test12= 8.98D-15 1.00D-09 XBig12= 6.87D-09 1.26D-05. 7 vectors produced by pass 5 Test12= 8.98D-15 1.00D-09 XBig12= 8.66D-13 1.52D-07. 1 vectors produced by pass 6 Test12= 8.98D-15 1.00D-09 XBig12= 3.04D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.562 4.348 113.327 -2.512 2.664 107.539 220.712 9.575 183.762 -0.476 19.940 199.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1917.800S Mon Jan 8 10:55:28 2018 -18.81484 -18.81402 -18.78206 -18.78170 -18.78079 -18.77615 -18.76460 -10.06980 -10.01439 -10.00788 -9.97361 -9.97287 -9.96562 -9.95747 -9.95651 -9.89319 -9.89209 -1.04559 -1.00655 -0.96616 -0.95531 -0.94028 -0.93835 -0.90936 -0.74083 -0.72605 -0.68537 -0.66301 -0.63635 -0.62048 -0.56622 -0.54746 -0.53310 -0.52362 -0.49201 -0.48011 -0.47511 -0.45279 -0.44436 -0.42777 -0.42103 -0.42064 -0.41096 -0.40488 -0.39598 -0.38925 -0.38060 -0.36789 -0.35491 -0.35149 -0.35118 -0.33647 -0.33232 -0.32529 -0.32433 -0.31140 -0.30058 -0.29236 -0.27819 -0.26336 -0.25830 -0.25004 -0.24399 -0.24116 -0.22591 -0.21928 -0.02682 0.00362 0.01095 0.04276 0.04950 0.06467 0.08253 0.08636 0.09464 0.09793 0.10435 0.11107 0.11437 0.11714 0.12228 0.12972 0.13445 0.14479 0.14761 0.15828 0.16766 0.16921 0.17186 0.17750 0.18206 0.18902 0.19258 0.19634 0.20250 0.21293 0.21942 0.22525 0.22932 0.24229 0.24719 0.25734 0.26452 0.27108 0.27943 0.28304 0.29689 0.30514 0.31094 0.32415 0.33000 0.33426 0.34666 0.35745 0.36040 0.36915 0.37935 0.38311 0.39886 0.40407 0.41254 0.42023 0.43046 0.43978 0.45909 0.46702 0.48237 0.50872 0.51269 0.56576 0.58836 0.61519 0.62473 0.64548 0.65879 0.68109 0.72541 0.74651 0.77626 0.78654 0.80509 0.80669 0.81103 0.83065 0.84686 0.85160 0.86810 0.86922 0.88967 0.90226 0.93130 0.93912 0.95221 0.96048 0.98275 0.99421 1.00914 1.02685 1.03192 1.03888 1.05204 1.06390 1.07554 1.07998 1.08103 1.10455 1.12205 1.12795 1.14904 1.17933 1.19241 1.22091 1.24772 1.25854 1.31389 1.33414 1.34831 1.45692 1.62455 1.65288 1.70930 1.72583 1.76190 1.81635 1.86763 22.34163 22.39778 22.46003 22.49737 22.51829 22.55423 22.59692 22.62423 22.63645 22.64434 41.47926 41.50190 41.50749 41.52016 41.52648 41.56654 41.57938 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 O O O O O O O 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 -0.243829 -0.299898 -0.247612 -0.455375 -0.252940 -0.248322 -0.269129 -0.154585 -0.092974 -0.152348 -0.054651 0.364065 -0.346830 -0.678716 -0.686173 0.330878 -0.506952 0.250538 0.254525 0.267305 0.242504 0.253241 0.279005 0.221351 0.221731 0.245083 0.234286 0.219089 0.226361 0.356926 0.243283 0.236826 0.243337 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 O O O O O O O C C C C C C C C C C -0.243829 -0.299898 -0.247612 -0.098450 -0.252940 -0.248322 -0.269129 0.095953 0.161551 0.114957 0.187853 0.364065 0.185416 0.009450 -0.006437 0.330878 0.216495 0.00000 -9.58417604e-02 -3.75271797e-02 -1.35679777e+00 1.68562156e+02 4.34757611e+00 1.13327356e+02 -2.51196084e+00 2.66373942e+00 1.07538699e+02 -0.0011 -0.0007 -0.0006 1.1008 4.5260 14.0751 18.9119 32.7754 46.2642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8017 32.6343 46.2273 52.6810 73.4801 85.9459 101.3752 130.5095 160.6239 171.6454 182.7555 185.5709 204.5628 225.3817 240.7472 284.7187 294.5996 313.3875 320.4812 352.8843 412.4744 427.0266 489.5808 525.1164 560.6921 599.6768 634.6643 649.2382 697.9193 719.5093 723.3933 747.4582 799.2968 829.3027 844.3088 858.1789 889.9348 914.4466 922.5524 935.1306 942.3733 954.1366 983.0002 1001.3410 1027.2423 1046.0165 1057.0517 1079.2414 1118.1576 1136.8939 1139.2521 1153.3521 1180.6709 1195.9267 1198.4466 1215.4108 1220.8752 1239.8693 1256.2598 1268.0285 1283.6551 1287.5000 1321.9728 1333.2058 1377.9976 1380.6253 1385.9833 1393.3241 1429.0363 1448.2179 1453.2929 1453.4454 1463.1296 1464.4571 1467.9032 1475.3547 1633.7135 3000.5102 3004.4446 3004.9052 3007.1378 3034.0392 3043.8604 3052.3779 3100.4431 3106.7943 3108.4300 3110.7466 3111.9280 3116.2568 3127.5195 3151.7793 3595.1344 4.9229 4.6669 4.4756 4.4369 4.1696 1.2674 3.7636 4.3213 2.8503 1.0563 2.7630 1.8954 3.8701 1.2747 2.5275 3.6562 3.2298 3.8381 4.1488 3.0852 3.4744 4.1549 4.7308 5.5537 4.1379 5.0212 5.3096 6.4463 11.5715 4.4518 6.3899 4.5347 4.5988 4.0774 4.8768 4.1281 3.5957 7.4088 1.4846 2.6199 2.4510 3.6485 1.3189 6.1981 3.7329 2.0295 8.2986 2.4972 1.2552 2.0008 1.9047 1.5203 1.1210 3.0306 2.1950 2.0746 1.6063 2.9180 1.3963 1.3474 1.2641 1.3828 1.1592 1.3415 1.4765 1.3136 1.7241 1.2222 1.1850 1.0497 1.0493 1.0489 1.0792 1.0532 1.0600 1.0518 9.4659 1.0354 1.0375 1.0300 1.0821 1.0873 1.0583 1.0880 1.1001 1.1050 1.0996 1.0994 1.0912 1.1002 1.1079 1.1044 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