Gaussian 09 GINC-KIMIK2020 CBGUSER 000005505 EM64L-G09RevD.01 14-Apr-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 252.20499999999987 0 1 AuxInfo=1/0/N:11,18,9,7,16,17,13,14,8,15,10,12,5,6,4,2,3,1/E:(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s5s7;s7;s1;s9;s4s5s6;s10;s10;;s13s15;s14s15;s15;s7;s7;s8;s8;s9;s9;s5;s11;s11;s11;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15501.inp" -scrdir="/scratch/" chk=000005505.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005505 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 17 18 18 18 2 3 6 10 12 8 12 25 12 29 8 9 19 20 21 22 11 23 24 13 14 26 27 28 16 30 17 31 16 17 18 32 33 34 35 36 1.4502 1.4501 1.7095 1.7674 1.2274 1.4368 1.3857 1.0154 1.4311 1.0278 1.525 1.5303 1.0971 1.0966 1.0952 1.0955 1.5208 1.0961 1.0958 1.3843 1.3841 1.0947 1.0945 1.0946 1.3949 1.0855 1.3949 1.0856 1.3947 1.395 1.4914 1.0868 1.0869 1.0953 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 8 12 1 1 12 8 8 8 9 9 19 5 5 5 7 7 21 7 7 7 11 11 23 1 1 13 9 9 9 26 26 27 4 4 5 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 34 34 35 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 10 6 10 10 12 25 25 12 29 29 9 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 13 14 14 26 27 28 27 28 28 5 6 6 16 30 30 17 31 31 17 18 18 15 32 32 15 33 33 34 35 36 35 36 36 120.4742 109.3465 108.1366 109.2552 106.8091 101.0335 123.2174 118.3468 118.4349 125.3689 116.9283 117.65 112.5978 109.6538 108.6649 109.2899 109.4499 107.0275 112.4241 107.3415 109.1216 110.4313 109.5898 107.8009 111.4152 109.8264 110.3683 109.1129 108.7309 107.2837 119.1981 119.2579 121.5441 110.9792 110.26 111.0173 108.0905 108.3216 108.0662 124.4038 122.7563 112.8395 119.2307 121.8856 118.8833 119.2252 121.924 118.849 120.0 120.014 119.986 119.9988 119.3193 120.6819 120.0012 119.3249 120.6739 111.1374 111.1559 110.0652 106.9888 108.7035 108.689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 12 12 12 25 25 25 8 8 25 25 1 1 29 29 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 1 1 14 14 1 1 13 13 10 10 30 30 10 10 31 31 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 12 29 12 29 12 29 13 14 13 14 13 14 7 21 22 7 21 22 4 6 4 6 4 5 4 5 5 21 22 5 21 22 5 21 22 11 23 24 11 23 24 11 23 24 26 27 28 26 27 28 26 27 28 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 34 35 36 34 35 36 30.8683 -146.4163 164.6569 -12.6277 -82.997 99.7185 -24.7729 155.2333 -155.8015 24.2047 90.0007 -89.993 89.9963 -148.3705 -31.8042 -89.6463 31.987 148.5532 0.0062 -179.7522 179.6485 -0.1099 0.2381 -179.9989 177.5049 -2.7321 61.1277 -58.7281 -177.3384 -60.7834 179.3608 60.7504 -177.4532 62.6909 -55.9194 177.5306 56.5144 -61.5684 -60.3525 178.6313 60.5485 56.5594 -64.4568 177.4604 60.2739 -179.9882 -60.256 -178.2938 -58.5558 61.1764 -61.5806 58.1574 177.8896 -179.9852 -0.2086 0.0084 179.785 179.9852 0.4752 -0.0084 -179.5184 -0.0063 -179.9466 -179.7896 0.2701 0.0063 179.9973 179.5314 -0.4776 0.0043 179.9438 -179.9804 -0.0409 -0.0043 -179.9951 179.9805 -0.0104 -149.2824 -30.2359 90.2378 30.7329 149.7794 -89.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55046 LenC2= 9644 LenP2D= 30047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.26D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00359 0.00375 0.00437 0.00501 0.00878 0.01037 0.01173 0.01259 0.01491 0.01639 0.01778 0.01900 0.02156 0.02160 0.02168 0.02192 0.02215 0.02249 0.02306 0.03458 0.03594 0.04290 0.04842 0.04897 0.05319 0.05470 0.05546 0.05623 0.07150 0.07323 0.08354 0.08565 0.09656 0.09833 0.10741 0.12208 0.12402 0.13068 0.13467 0.14327 0.15548 0.15943 0.15985 0.15987 0.15999 0.16000 0.16001 0.16002 0.16015 0.16037 0.16247 0.17498 0.19670 0.21636 0.21864 0.21949 0.22042 0.22129 0.22469 0.23609 0.23708 0.24972 0.25071 0.25314 0.26250 0.29405 0.29725 0.30008 0.30983 0.32822 0.33921 0.34034 0.34072 0.34139 0.34162 0.34205 0.34211 0.34260 0.34272 0.34282 0.34291 0.34300 0.35062 0.35173 0.35202 0.35400 0.36149 0.39957 0.40672 0.42486 0.43231 0.43308 0.45171 0.46464 0.47489 0.48069 0.48323 0.50277 0.61330 0.92777 0.93607 RFO step: Lambda=-5.67869144D-08. 1 2 3 0.00190655 0.00000167 0.00000000 0.00000164 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.05242 3.07716 3.49772 3.55691 2.39543 2.79027 2.62244 1.92739 2.66645 1.94129 2.92257 2.91934 2.09262 2.09649 2.09194 2.08537 2.91812 2.09799 2.09588 2.65087 2.65210 2.09016 2.08888 2.09051 2.66804 2.06506 2.66856 2.06857 2.68502 2.68400 2.86796 2.07068 2.07103 2.08574 2.08569 2.09242 2.10811 1.93490 1.92463 1.74306 1.90031 1.82652 2.10693 2.07275 2.09928 2.12201 1.92479 2.17334 1.99161 1.89578 1.88332 1.91951 1.90770 1.86118 1.98604 1.88270 1.86509 1.92476 1.91409 1.88788 1.96514 1.90919 1.90997 1.91035 1.90440 1.86192 2.07830 2.03640 2.16759 1.93538 1.94626 1.93691 1.88232 1.87841 1.88189 2.15960 2.12657 1.99668 2.04329 2.10685 2.13273 2.04810 2.10348 2.13151 2.07383 2.10430 2.10486 2.11935 2.07744 2.08639 2.11422 2.08117 2.08779 1.94810 1.94682 1.93228 1.88852 1.87275 1.87200 0.87043 -1.91276 3.11287 0.32968 -1.20434 2.29566 -0.58607 2.51195 -2.93645 0.16157 1.49563 -1.68954 1.56291 -2.57884 -0.55240 -1.48030 0.66113 2.68757 0.07308 -3.04119 3.11480 0.00053 0.27612 -2.89221 3.00689 -0.16144 1.09970 -1.01847 -3.09573 -1.04845 3.11655 1.03929 -3.05974 1.10527 -0.97199 3.12244 0.99434 -1.03967 -1.02553 3.12956 1.09554 1.01220 -1.11590 3.13327 1.04686 -3.13839 -1.03995 -3.10888 -1.01095 1.08749 -1.07737 1.02056 3.11901 3.09751 -0.07052 0.00300 3.11815 -3.10006 0.02629 -0.00451 3.12184 -0.00170 3.13389 -3.11643 0.01916 0.00475 -3.14094 -3.12133 0.01616 0.00210 -3.13346 -3.11790 0.02973 -0.00368 -3.14115 3.11631 -0.02116 -2.65243 -0.53743 1.54577 0.51114 2.62615 -1.57385 -0.00002 -0.00004 -0.00011 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 -0.00023 -0.00036 -0.00015 -0.00002 -0.00013 0.00007 0.00002 -0.00001 -0.00005 0.00003 0.00008 0.00000 0.00002 0.00005 0.00001 0.00006 0.00000 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00000 0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00022 -0.00012 0.00003 -0.00004 0.00043 -0.00003 0.00001 -0.00005 -0.00019 0.00026 0.00014 -0.00005 0.00000 0.00007 -0.00003 0.00001 0.00001 0.00001 0.00015 -0.00001 -0.00011 0.00006 -0.00010 -0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00003 0.00008 -0.00011 -0.00005 0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00009 -0.00006 -0.00003 0.00005 0.00003 -0.00008 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00093 0.00041 0.00083 0.00031 0.00093 0.00041 0.00079 0.00059 0.00093 0.00073 0.00072 0.00053 0.00049 0.00046 0.00041 0.00118 0.00115 0.00110 0.00012 0.00009 -0.00058 -0.00061 -0.00070 -0.00066 -0.00009 -0.00006 0.00055 0.00043 0.00058 0.00062 0.00050 0.00066 0.00057 0.00046 0.00061 0.00029 0.00025 0.00026 0.00023 0.00019 0.00021 0.00023 0.00018 0.00020 -0.00031 -0.00029 -0.00026 -0.00031 -0.00029 -0.00026 -0.00028 -0.00026 -0.00023 -0.00029 -0.00025 -0.00008 -0.00004 0.00025 0.00014 0.00005 -0.00007 0.00007 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00012 0.00011 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00050 -0.00051 -0.00052 -0.00052 -0.00053 -0.00054 0.00004 0.00000 -0.00020 -0.00006 0.00002 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00012 0.00004 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00006 0.00009 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 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-0.00003 0.00008 0.00058 0.00042 0.00050 0.00062 0.00046 0.00054 0.00058 0.00042 0.00050 0.00050 0.00047 0.00048 0.00047 0.00045 0.00045 0.00045 0.00043 0.00043 -0.00036 -0.00035 -0.00031 -0.00038 -0.00038 -0.00034 -0.00034 -0.00033 -0.00029 -0.00020 -0.00018 0.00000 0.00002 0.00018 0.00009 -0.00002 -0.00011 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00011 0.00011 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00132 -0.00129 -0.00134 -0.00131 -0.00128 -0.00132 3.05235 3.07692 3.49716 3.55671 2.39543 2.79021 2.62244 1.92739 2.66643 1.94125 2.92263 2.91939 2.09264 2.09647 2.09199 2.08536 2.91812 2.09798 2.09591 2.65091 2.65215 2.09018 2.08887 2.09052 2.66799 2.06507 2.66855 2.06858 2.68506 2.68399 2.86796 2.07069 2.07104 2.08573 2.08569 2.09243 2.10813 1.93472 1.92450 1.74309 1.90024 1.82695 2.10692 2.07277 2.09920 2.12193 1.92508 2.17352 1.99157 1.89578 1.88338 1.91950 1.90768 1.86118 1.98600 1.88285 1.86501 1.92474 1.91414 1.88780 1.96513 1.90915 1.90996 1.91040 1.90440 1.86194 2.07834 2.03645 2.16749 1.93531 1.94630 1.93691 1.88234 1.87841 1.88191 2.15966 2.12653 1.99666 2.04335 2.10673 2.13278 2.04814 2.10346 2.13149 2.07380 2.10429 2.10490 2.11935 2.07744 2.08638 2.11424 2.08115 2.08779 1.94809 1.94679 1.93229 1.88857 1.87277 1.87198 0.87204 -1.91224 3.11442 0.33014 -1.20272 2.29618 -0.58518 2.51265 -2.93540 0.16243 1.49649 -1.68887 1.56429 -2.57740 -0.55102 -1.47815 0.66335 2.68973 0.07306 -3.04133 3.11400 -0.00039 0.27483 -2.89339 3.00687 -0.16136 1.10028 -1.01806 -3.09524 -1.04784 3.11701 1.03983 -3.05916 1.10569 -0.97149 3.12294 0.99482 -1.03920 -1.02506 3.13000 1.09599 1.01265 -1.11547 3.13370 1.04650 -3.13874 -1.04026 -3.10927 -1.01132 1.08716 -1.07771 1.02023 3.11871 3.09731 -0.07070 0.00300 3.11817 -3.09988 0.02638 -0.00453 3.12173 -0.00168 3.13391 -3.11643 0.01916 0.00477 -3.14092 -3.12123 0.01627 0.00208 -3.13348 -3.11791 0.02971 -0.00367 -3.14116 3.11631 -0.02118 -2.65375 -0.53872 1.54443 0.50983 2.62486 -1.57517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000012 0.007389 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.384394e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 17 18 18 18 2 3 6 10 12 8 12 25 12 29 8 9 19 20 21 22 11 23 24 13 14 26 27 28 16 30 17 31 16 17 18 32 33 34 35 36 1.6153 1.6284 1.8509 1.8822 1.2676 1.4765 1.3877 1.0199 1.411 1.0273 1.5466 1.5448 1.1074 1.1094 1.107 1.1035 1.5442 1.1102 1.1091 1.4028 1.4034 1.1061 1.1054 1.1063 1.4119 1.0928 1.4121 1.0946 1.4209 1.4203 1.5177 1.0958 1.0959 1.1037 1.1037 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 8 8 12 1 1 12 8 8 8 9 9 19 5 5 5 7 7 21 7 7 7 11 11 23 1 1 13 9 9 9 26 26 27 4 4 5 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 34 34 35 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 10 6 10 10 12 25 25 12 29 29 9 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 13 14 14 26 27 28 27 28 28 5 6 6 16 30 30 17 31 31 17 18 18 15 32 32 15 33 33 34 35 36 35 36 36 120.786 110.8614 110.2734 99.8701 108.8797 104.6519 120.718 118.76 120.2799 121.5824 110.2824 124.5234 114.1106 108.6199 107.9061 109.9799 109.303 106.6378 113.7915 107.8707 106.8616 110.2807 109.6693 108.1675 112.5945 109.3886 109.4331 109.4549 109.1143 106.6802 119.0778 116.6773 124.1936 110.889 111.5125 110.977 107.8488 107.6249 107.8245 123.7361 121.8433 114.4015 117.0717 120.7137 122.1964 117.3473 120.5204 122.1263 118.8216 120.5674 120.5993 121.4296 119.0284 119.5411 121.1356 119.2424 119.6216 111.618 111.5445 110.7116 108.2042 107.3009 107.2576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 12 12 12 25 25 25 8 8 25 25 1 1 29 29 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 1 1 14 14 1 1 13 13 10 10 30 30 10 10 31 31 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 12 29 12 29 12 29 13 14 13 14 13 14 7 21 22 7 21 22 4 6 4 6 4 5 4 5 5 21 22 5 21 22 5 21 22 11 23 24 11 23 24 11 23 24 26 27 28 26 27 28 26 27 28 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 34 35 36 34 35 49.8718 -109.593 178.3542 18.8894 -69.0038 131.5315 -33.5793 143.9239 -168.246 9.2572 85.693 -96.8038 89.5483 -147.7568 -31.6501 -84.8152 37.8797 153.9864 4.1872 -174.2476 178.4651 0.0303 15.8207 -165.7115 172.2823 -9.2499 63.0083 -58.3543 -177.3725 -60.072 178.5654 59.5472 -175.31 63.3274 -55.6908 178.9026 56.9716 -59.569 -58.7587 179.3103 62.7697 57.9945 -63.9365 179.5229 59.9805 -179.8166 -59.5847 -178.126 -57.923 62.3089 -61.729 58.4739 178.7058 177.4743 -4.0405 0.1718 178.6569 -177.6202 1.5066 -0.2584 178.8683 -0.0975 179.5587 -178.5585 1.0977 0.2724 -179.9626 -178.8393 0.9257 0.1204 -179.5341 -178.6424 1.7031 -0.2108 -179.9749 178.5516 -1.2125 -151.9732 -30.7922 88.5659 29.2861 150.467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:11,18,9,7,16,17,13,14,8,15,10,12,5,6,4,2,3,1/E:(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s5s7;s7;s1;s9;s4s5s6;s10;s10;;s13s15;s14s15;s15;s7;s7;s8;s8;s9;s9;s5;s11;s11;s11;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450150 0.000000 1.450120 2.517687 0.000000 3.105920 2.887592 4.453258 0.000000 3.985875 4.437692 4.898852 2.312665 0.000000 1.709525 2.582236 2.580768 2.335692 2.346831 0.000000 5.968130 6.285466 7.059872 3.547947 2.462051 4.505604 0.000000 5.262742 5.490300 6.280394 2.872487 1.436773 3.714609 1.525033 0.000000 6.403219 7.022584 7.297463 4.582071 3.004925 4.871229 1.530306 2.541871 0.000000 1.767430 2.611975 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3.360290 2.489855 4.143123 3.548631 5.382054 0.000000 2.842010 3.234346 4.138742 3.082919 5.104521 3.684286 6.135764 5.826624 7.040137 1.402778 7.742203 3.771835 0.000000 2.807919 4.046883 3.060966 4.539324 5.744237 3.767600 7.010505 6.821717 7.432853 1.403433 8.048652 4.561413 2.479959 0.000000 4.672517 5.443820 5.399641 5.208818 6.929910 5.481224 7.510329 7.615206 8.158762 2.791424 8.470860 5.738356 2.470688 2.466891 0.000000 4.144966 4.601456 5.247536 4.185230 6.187287 4.920252 6.802653 6.761781 7.675350 2.400803 8.132094 4.940724 1.411865 2.835681 1.420853 0.000000 4.124484 5.199274 4.461611 5.336352 6.718223 4.983521 7.590541 7.624854 8.031943 2.405123 8.419872 5.559793 2.842055 1.412140 1.420309 2.445780 0.000000 6.189426 6.908695 6.861820 6.516143 8.247315 6.947507 8.521342 8.803594 9.146556 4.308891 9.248133 7.117456 3.858099 3.855958 1.517659 2.552521 2.552459 0.000000 5.687775 6.317360 6.774913 3.128570 2.782234 4.275361 1.107365 2.170650 2.186751 5.532027 2.812377 3.156091 5.308213 6.235979 6.514206 5.838277 6.681961 7.462845 0.000000 7.049002 7.454445 8.150093 4.270791 3.456837 5.516168 1.109417 2.162798 2.179554 7.134603 2.796596 4.264149 6.846839 7.939376 8.216460 7.432454 8.436235 9.133766 1.777799 0.000000 6.085378 6.307694 7.024603 3.816937 2.099729 4.426404 2.191840 1.107009 2.844390 6.832585 4.273498 3.322035 6.844653 7.769626 8.689216 7.833865 8.643129 9.899008 3.094198 2.523420 0.000000 5.303555 5.341807 6.561954 2.477346 2.084044 3.964265 2.181401 1.103530 3.534584 5.772154 4.748084 2.582855 5.492511 6.864214 7.439971 6.425387 7.616287 8.607188 2.497136 2.461931 1.790262 0.000000 7.323639 8.026252 7.978636 5.334284 3.460514 5.512127 2.181253 2.820605 1.110210 7.742905 2.181544 4.690948 7.907946 8.308351 9.170025 8.638938 9.001628 10.205960 3.100276 2.535457 2.618932 3.813449 0.000000 6.038649 6.999534 6.580964 4.485026 2.805340 4.285401 2.180997 2.840979 1.109093 6.304812 2.176301 3.728098 6.627451 6.703738 7.681821 7.315300 7.383395 8.739136 2.536769 3.095393 3.188663 3.849845 1.780310 0.000000 4.344312 5.000515 4.927764 3.245689 1.019929 2.517599 3.047547 2.160933 3.154515 5.302779 4.622093 2.096047 5.764914 6.027281 7.471555 6.864083 7.083343 8.811946 3.437584 4.009316 2.396790 2.973891 3.309048 2.607295 0.000000 7.501596 8.475984 8.226347 5.541810 4.730808 6.025596 2.835317 4.287425 2.196804 7.149311 1.106068 5.295392 7.140920 7.406195 7.626034 7.377266 7.630326 8.303222 2.626394 3.159291 4.834396 4.947094 3.107173 2.537380 4.915085 0.000000 8.391626 9.398900 8.911015 6.627367 5.217446 6.727185 3.534498 4.790387 2.204163 8.343041 1.105388 6.105200 8.523223 8.562335 9.125851 8.910881 8.947140 9.886656 3.829186 3.812787 4.970594 5.674776 2.527701 2.525364 5.090402 1.787389 0.000000 8.575607 9.346815 9.389153 6.251260 5.150974 6.957645 2.833643 4.275582 2.198059 8.448770 1.106252 6.016474 8.345118 8.889282 9.124746 8.692339 9.208384 9.835443 3.171465 2.606360 4.481314 4.919016 2.548322 3.104063 5.326900 1.785539 1.787262 0.000000 2.408202 3.452969 2.599590 3.281541 2.605604 1.027287 4.888254 4.080295 5.074664 3.710886 6.316963 2.165483 4.616177 4.287740 6.245083 5.822226 5.570297 7.705321 4.809000 5.928501 4.581334 4.506797 5.478543 4.258292 2.348542 6.281420 6.729593 7.172181 0.000000 2.962252 2.876674 4.487434 2.516753 4.760731 3.642641 5.823440 5.347202 6.903719 2.174361 7.718615 3.442078 1.092783 3.459956 3.470878 2.198109 3.934345 4.749103 5.084952 6.441163 6.325710 4.845273 7.694186 6.609845 5.531403 7.219921 8.577529 8.225900 4.639806 0.000000 2.900296 4.305640 2.546877 5.092302 5.923414 3.803850 7.382133 7.140331 7.624362 2.174445 8.286271 4.852749 3.460220 1.094639 3.469346 3.929866 2.199188 4.749575 6.709931 8.383097 8.004389 7.312026 8.433328 6.777524 6.024730 7.711329 8.683612 9.206236 4.065520 4.345427 0.000000 5.008266 5.229492 6.234570 4.539539 6.677679 5.689213 7.029137 7.047150 8.034734 3.396803 8.418420 5.484862 2.166896 3.931423 2.180541 1.095754 3.439487 2.755881 6.039705 7.514356 8.124429 6.579887 9.001143 7.814321 7.452976 7.647314 9.271781 8.855997 6.646732 2.526117 5.025591 0.000000 4.977162 6.142943 5.029056 6.333565 7.537719 5.787793 8.345531 8.473156 8.637737 3.401799 8.913735 6.455045 3.937998 2.169626 2.181080 3.440307 1.095943 2.757406 7.438424 9.212490 9.474940 8.548104 9.617493 7.932913 7.812325 8.083636 9.340558 9.745583 6.252768 5.030253 2.529843 4.347091 0.000000 6.682926 7.590723 7.168322 7.109730 8.620565 7.325163 8.807626 9.208985 9.262754 4.832360 9.241726 7.574092 4.621191 4.107972 2.180768 3.430987 2.714275 1.103725 7.750964 9.456333 10.293543 9.130475 10.339583 8.801249 9.097890 8.253959 9.779007 9.878270 7.990201 5.581643 4.835469 3.755075 2.508067 0.000000 6.691250 7.305080 7.547446 6.513459 8.313585 7.287136 8.306837 8.688804 9.020911 4.829582 9.030651 7.244532 4.110670 4.613678 2.179830 2.718770 3.425406 1.103697 7.218175 8.801684 9.795421 8.422465 10.093364 8.742455 8.962798 8.062389 9.733856 9.509130 8.113671 4.833049 5.579054 2.514745 3.749566 1.788152 0.000000 6.636175 7.209880 7.251931 7.221519 9.064088 7.620475 9.481573 9.664719 10.158794 4.801390 10.317265 7.861079 4.341347 4.347358 2.172085 3.071242 3.082803 1.107263 8.436510 10.090608 10.753945 9.406833 11.202165 9.736872 9.635929 9.387871 10.966989 10.900606 8.377710 5.192386 5.196572 3.177117 3.195861 1.780766 1.780249 0.000000 0.4376990 0.2033154 0.1614258 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= 210 211 211 211 212 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11026 NPrTT= 55046 LenC2= 9455 LenP2D= 29267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1199.23904909327 -1198.90864580342 0.330403289855 -1199.66808447699 -0.759438673571 -1199.65227461886 0.015809858128 -1199.87741226786 -0.225137648999 -1199.98368639452 -0.106274126661 -1199.98778983343 -0.004103438908 -1199.98867180353 -0.000881970095 -1199.98878469403 -0.000112890508 -1199.98878847478 -0.000003780750 -1199.98878180320 0.000006671583 -1199.98878191437 -0.000000111167 -1199.98878214466 -0.000000230290 -1199.98878234336 -0.000000198706 -1199.98878238329 -0.000000039928 -1199.98878238473 -0.000000001440 -1199.98878238487 -0.000000000142 -1199.98878238487 0.000000000006 -1199.98878238487 -0.000000000002 -1199.98878238 19 1.197173691501e+03 -5.822691831406e+03 1.922496315879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83160751e-01 -2.43990572e+00 1.39450538e+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 33 34 35 36 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030970939 -0.109536940 -0.009106060 -0.003058677 0.081364212 -0.150341772 0.063198184 0.081078126 0.146689185 0.004781934 -0.005220688 -0.045124195 0.019317933 0.012028070 0.016457600 -0.056615128 -0.008508952 0.026106174 -0.001244066 -0.001875948 0.002950261 -0.008169525 -0.001621333 -0.010579263 -0.000714799 -0.001148868 -0.004055434 0.009634120 -0.023289174 -0.003805281 -0.000454507 -0.004597868 0.003892498 -0.002000016 0.002422234 0.032788505 -0.004295077 -0.001232360 -0.019218146 0.004443453 -0.001923986 0.018177923 0.004944273 -0.014521674 -0.001402438 -0.002943840 0.003627807 -0.006362127 0.000378805 0.003863785 0.007868060 -0.000331489 -0.008623747 0.000238267 0.004755900 -0.000563323 -0.004379371 -0.006146333 -0.002133768 -0.004362538 -0.007842631 0.001587220 0.002137175 0.001148884 0.003923084 -0.004704857 -0.006372765 0.003974160 0.005011576 0.006302445 0.003317909 0.003742333 -0.001712656 -0.000512673 0.003990125 0.004967631 -0.003221297 -0.004047937 -0.000420919 -0.006041730 0.005177775 -0.005487679 -0.002537990 -0.003940668 0.005873816 0.002512527 -0.002172358 -0.003928512 0.006796927 -0.002651072 -0.000294262 0.006759661 0.004064131 0.000307502 -0.003583330 -0.004485154 0.002631095 -0.003644340 0.003854304 0.002644654 -0.003204996 0.004902733 0.000025342 -0.003171745 -0.005428357 0.007647852 -0.002538994 -0.001881595 0.150341772 0.028104995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.06461712127 -1200.06465416560 -0.000037044325 -1200.06465328566 0.000000879942 -1200.06465427548 -0.000000989822 -1200.06465440597 -0.000000130487 -1200.06465442863 -0.000000022667 -1200.06465443255 -0.000000003913 -1200.06465443270 -0.000000000152 -1200.06465443271 -0.000000000014 -1200.06465443276 -0.000000000045 -1200.06465443 10 1.195098229972e+03 -5.716927786956e+03 1.871378250866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74105 1.22736 0.97806 1.00479 1.14710 0.57887 1.79483 1.79801 1.79721 0.21062 0.20880 0.20747 0.65972 0.71403 0.71899 0.49175 0.46762 0.25261 1.13288 0.85886 0.98391 1.01749 1.20404 1.07723 0.97540 0.47271 0.40201 0.35940 1.13286 0.85890 0.97900 1.01428 1.19588 1.21134 0.85849 0.49365 0.48959 0.31623 1.13250 0.85922 0.96963 0.86199 1.25010 1.08932 1.04835 0.41926 0.39873 0.27240 1.15913 0.83124 0.82186 0.69539 0.94672 1.16773 1.00262 0.10552 0.45350 0.19588 1.15938 0.83092 0.82208 0.82965 0.89862 1.14862 0.99124 0.26803 0.47743 0.25189 1.17431 0.81425 0.72728 0.60417 0.92070 0.85682 0.87757 0.18534 0.06368 0.10622 1.17433 0.81426 0.73286 0.63775 0.86237 0.88176 0.88393 0.14275 0.09729 0.16597 1.17431 0.81432 0.72531 0.59975 0.90635 0.86718 0.87681 0.17525 0.08586 0.12730 1.17446 0.81390 0.75260 0.57174 0.84159 0.78575 0.94410 0.17582 0.02506 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.001101 -0.483943 -0.550218 -0.301501 -0.379573 -0.677862 -0.330358 -0.393283 -0.352431 -0.055416 -0.683771 0.401275 -0.180022 -0.258602 0.452966 -0.380006 -0.367350 -0.799927 0.223302 0.196519 0.209933 0.260360 0.189823 0.197723 0.294744 0.214475 0.216255 0.209927 0.335561 0.306561 0.290848 0.244991 0.243845 0.228794 0.231305 0.243957 0.00000 -9.39111518e-01 -2.13847020e+00 5.82424780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3870 -5.4354 1.4804 6.1183 -92.1674 -125.6587 -115.0970 -19.3426 -7.0156 3.0738 18.8070 -14.6843 -4.1227 -19.3426 -7.0156 3.0738 -28.8483 -59.2240 -45.3754 -9.8201 -37.2987 -10.2708 -3.4067 -18.9224 -16.4944 -14.4947 -5822.7626 -2586.6567 -805.4308 -281.9424 111.9593 -244.5345 -94.2506 59.8312 -118.9026 -1369.7315 -1112.0939 -568.4164 -17.8299 -11.3278 -97.1902 0 -1200.0646544 3.76E-9 2.254E-5 13.9825361,-10.9174376,-3.0650986,-14.3807481,-5.2159315,2.2853138 C01 [X(C12H18N2O3S1)] -0.9391115 -2.1384702 0.5824248 @ -0.000079421 -0.000059287 0.000039782 -0.000003605 -0.000008277 0.000021463 -0.000007642 -0.000016260 -0.000032690 0.000014135 -0.000004220 -0.000008685 0.000027657 -0.000003723 0.000019752 0.000116503 0.000054930 -0.000023215 -0.000015382 -0.000011842 0.000003241 -0.000005529 0.000012403 -0.000011006 -0.000011444 -0.000013470 0.000004824 -0.000036901 0.000074915 0.000003770 -0.000003536 0.000003973 0.000008460 -0.000045425 0.000009124 -0.000002408 0.000027992 -0.000050472 -0.000030412 0.000031230 -0.000043057 0.000011394 0.000016241 -0.000023876 -0.000001398 -0.000012424 0.000035273 0.000006268 -0.000023449 0.000023006 -0.000001501 -0.000014402 -0.000003144 0.000005259 0.000006315 -0.000002947 -0.000000956 0.000004955 0.000003086 0.000005003 -0.000004473 0.000011992 -0.000008891 0.000004786 -0.000004335 0.000008837 0.000003855 -0.000002615 -0.000004661 0.000004846 0.000004189 0.000004233 0.000005268 -0.000018697 0.000003820 0.000004250 0.000001618 -0.000004713 0.000003326 -0.000001103 -0.000005644 -0.000000786 -0.000000358 -0.000001915 -0.000006425 0.000001764 0.000005923 -0.000006820 0.000011459 0.000007837 -0.000005041 0.000007878 -0.000000721 0.000000081 0.000000904 -0.000004629 0.000002241 -0.000004390 -0.000000274 0.000007188 0.000009743 -0.000002282 -0.000001248 0.000003648 -0.000001820 0.000003084 0.000002166 -0.000012046 252.20499999999987 AuxInfo=1/0/N:11,18,9,7,16,17,13,14,8,15,10,12,5,6,4,2,3,1/E:(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s5s7;s7;s1;s9;s4s5s6;s10;s10;;s13s15;s14s15;s15;s7;s7;s8;s8;s9;s9;s5;s11;s11;s11;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000005505 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:11,18,9,7,16,17,13,14,8,15,10,12,5,6,4,2,3,1/E:(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s5s7;s7;s1;s9;s4s5s6;s10;s10;;s13s15;s14s15;s15;s7;s7;s8;s8;s9;s9;s5;s11;s11;s11;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16260.inp" -scrdir="/scratch/" chk=000005505-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 000005505 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000061 0.088190 0.028784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.251053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.3866413690 224 516 224 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:11,18,9,7,16,17,13,14,8,15,10,12,5,6,4,2,3,1/E:(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s5s7;s7;s1;s9;s4s5s6;s10;s10;;s13s15;s14s15;s15;s7;s7;s8;s8;s9;s9;s5;s11;s11;s11;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615272 0.000000 1.628360 2.820133 0.000000 3.110637 3.290448 4.574485 0.000000 4.082859 4.587270 4.985264 2.342334 0.000000 1.850912 2.857326 2.666591 2.342040 2.352594 0.000000 6.117676 6.668309 7.130566 3.571894 2.532679 4.517468 0.000000 5.339102 5.648927 6.394329 2.855343 1.476551 3.732752 1.546555 0.000000 6.715695 7.513212 7.433605 4.688077 3.126575 4.975849 1.544848 2.594293 0.000000 1.882239 2.873825 2.859706 3.340617 4.863085 2.954852 6.261335 5.881766 6.917577 0.000000 7.800973 8.701961 8.497344 5.761398 4.552091 6.169313 2.569867 3.965098 1.544203 7.698755 0.000000 2.855251 3.376740 4.013101 1.267605 1.387734 1.411022 3.360290 2.489856 4.143123 3.548631 5.382054 0.000000 2.842010 3.234345 4.138742 3.082919 5.104521 3.684286 6.135764 5.826625 7.040137 1.402778 7.742203 3.771835 0.000000 2.807920 4.046884 3.060967 4.539324 5.744237 3.767600 7.010505 6.821717 7.432853 1.403433 8.048652 4.561413 2.479959 0.000000 4.672516 5.443820 5.399641 5.208817 6.929909 5.481224 7.510329 7.615206 8.158762 2.791423 8.470860 5.738356 2.470688 2.466890 0.000000 4.144967 4.601456 5.247536 4.185230 6.187287 4.920252 6.802654 6.761782 7.675350 2.400803 8.132094 4.940725 1.411866 2.835681 1.420852 0.000000 4.124484 5.199274 4.461611 5.336352 6.718223 4.983521 7.590542 7.624855 8.031943 2.405123 8.419872 5.559793 2.842055 1.412140 1.420309 2.445779 0.000000 6.189426 6.908694 6.861820 6.516142 8.247315 6.947507 8.521343 8.803595 9.146556 4.308891 9.248133 7.117456 3.858099 3.855958 1.517659 2.552520 2.552458 0.000000 5.687775 6.317360 6.774913 3.128570 2.782235 4.275361 1.107365 2.170650 2.186751 5.532027 2.812377 3.156092 5.308213 6.235980 6.514206 5.838277 6.681962 7.462846 0.000000 7.049002 7.454444 8.150093 4.270791 3.456837 5.516168 1.109417 2.162798 2.179553 7.134603 2.796596 4.264149 6.846840 7.939376 8.216460 7.432454 8.436235 9.133766 1.777799 0.000000 6.085378 6.307694 7.024602 3.816937 2.099729 4.426404 2.191840 1.107009 2.844391 6.832585 4.273498 3.322036 6.844654 7.769626 8.689216 7.833866 8.643129 9.899008 3.094198 2.523420 0.000000 5.303555 5.341806 6.561954 2.477346 2.084045 3.964265 2.181402 1.103530 3.534585 5.772154 4.748085 2.582855 5.492511 6.864214 7.439970 6.425387 7.616287 8.607188 2.497136 2.461932 1.790262 0.000000 7.323639 8.026252 7.978636 5.334284 3.460514 5.512127 2.181253 2.820605 1.110210 7.742905 2.181544 4.690948 7.907946 8.308352 9.170025 8.638939 9.001628 10.205960 3.100277 2.535457 2.618933 3.813450 0.000000 6.038649 6.999534 6.580964 4.485026 2.805340 4.285401 2.180997 2.840979 1.109093 6.304812 2.176300 3.728098 6.627452 6.703738 7.681821 7.315301 7.383395 8.739136 2.536769 3.095393 3.188664 3.849846 1.780311 0.000000 4.344311 5.000514 4.927763 3.245689 1.019928 2.517598 3.047547 2.160933 3.154516 5.302779 4.622093 2.096046 5.764914 6.027281 7.471555 6.864083 7.083343 8.811946 3.437584 4.009316 2.396790 2.973891 3.309048 2.607296 0.000000 7.501596 8.475983 8.226347 5.541809 4.730807 6.025595 2.835317 4.287425 2.196804 7.149311 1.106067 5.295392 7.140920 7.406195 7.626034 7.377266 7.630326 8.303222 2.626394 3.159291 4.834397 4.947094 3.107174 2.537380 4.915086 0.000000 8.391625 9.398899 8.911014 6.627367 5.217445 6.727184 3.534498 4.790386 2.204162 8.343040 1.105388 6.105200 8.523223 8.562335 9.125851 8.910881 8.947140 9.886656 3.829186 3.812787 4.970594 5.674776 2.527701 2.525363 5.090402 1.787389 0.000000 8.575606 9.346814 9.389152 6.251260 5.150973 6.957645 2.833642 4.275581 2.198058 8.448770 1.106252 6.016474 8.345118 8.889281 9.124746 8.692339 9.208384 9.835443 3.171465 2.606359 4.481314 4.919016 2.548322 3.104063 5.326900 1.785538 1.787262 0.000000 2.408202 3.452969 2.599590 3.281542 2.605604 1.027287 4.888254 4.080296 5.074665 3.710886 6.316963 2.165484 4.616178 4.287741 6.245083 5.822227 5.570298 7.705321 4.809001 5.928502 4.581334 4.506798 5.478543 4.258292 2.348542 6.281421 6.729593 7.172181 0.000000 2.962252 2.876674 4.487434 2.516753 4.760731 3.642641 5.823440 5.347202 6.903719 2.174361 7.718615 3.442078 1.092782 3.459956 3.470878 2.198109 3.934345 4.749103 5.084953 6.441164 6.325710 4.845273 7.694187 6.609846 5.531402 7.219921 8.577529 8.225900 4.639807 0.000000 2.900295 4.305640 2.546877 5.092302 5.923413 3.803850 7.382133 7.140332 7.624362 2.174445 8.286271 4.852749 3.460220 1.094639 3.469346 3.929866 2.199189 4.749575 6.709931 8.383097 8.004390 7.312026 8.433329 6.777525 6.024730 7.711330 8.683612 9.206236 4.065521 4.345427 0.000000 5.008267 5.229492 6.234571 4.539539 6.677679 5.689213 7.029137 7.047151 8.034734 3.396802 8.418420 5.484862 2.166896 3.931423 2.180541 1.095754 3.439487 2.755881 6.039705 7.514356 8.124429 6.579887 9.001143 7.814322 7.452976 7.647314 9.271780 8.855997 6.646732 2.526118 5.025591 0.000000 4.977161 6.142943 5.029056 6.333564 7.537719 5.787793 8.345531 8.473156 8.637738 3.401798 8.913735 6.455045 3.937998 2.169625 2.181080 3.440306 1.095943 2.757406 7.438424 9.212490 9.474940 8.548104 9.617493 7.932913 7.812325 8.083636 9.340558 9.745583 6.252768 5.030253 2.529843 4.347091 0.000000 6.682926 7.590723 7.168322 7.109730 8.620565 7.325163 8.807627 9.208986 9.262755 4.832360 9.241726 7.574092 4.621191 4.107972 2.180768 3.430987 2.714275 1.103725 7.750965 9.456334 10.293544 9.130476 10.339584 8.801249 9.097890 8.253960 9.779007 9.878270 7.990202 5.581644 4.835470 3.755075 2.508067 0.000000 6.691249 7.305080 7.547446 6.513458 8.313585 7.287136 8.306837 8.688804 9.020911 4.829581 9.030650 7.244532 4.110670 4.613677 2.179830 2.718770 3.425405 1.103697 7.218175 8.801684 9.795421 8.422465 10.093364 8.742455 8.962797 8.062389 9.733856 9.509130 8.113671 4.833049 5.579054 2.514745 3.749566 1.788151 0.000000 6.636174 7.209879 7.251931 7.221518 9.064087 7.620475 9.481573 9.664718 10.158794 4.801389 10.317265 7.861078 4.341347 4.347358 2.172084 3.071241 3.082802 1.107262 8.436510 10.090608 10.753944 9.406832 11.202165 9.736871 9.635928 9.387871 10.966988 10.900605 8.377709 5.192385 5.196572 3.177116 3.195861 1.780766 1.780248 0.000000 C12H18N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:11,18,9,7,16,17,13,14,8,15,10,12,5,6,4,2,3,1/E:(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s5s7;s7;s1;s9;s4s5s6;s10;s10;;s13s15;s14s15;s15;s7;s7;s8;s8;s9;s9;s5;s11;s11;s11;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4376990 0.2033154 0.1614258 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= 11026 NPrTT= 55046 LenC2= 9455 LenP2D= 29267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1199.29040913380 -1198.53477042943 0.755638704370 -1199.52467587959 -0.989905450155 -1199.19588110741 0.328794772177 -1199.92636757788 -0.730486470465 -1199.98996777389 -0.063600196014 -1200.05740557114 -0.067437797255 -1200.06327502874 -0.005869457600 -1200.06431354924 -0.001038520500 -1200.06450629360 -0.000192744360 -1200.06451395414 -0.000007660537 -1200.06459943464 -0.000085480501 -1200.06459847390 0.000000960741 -1200.06459985320 -0.000001379296 -1200.06459990185 -0.000000048654 -1200.06459996548 -0.000000063634 -1200.06459997142 -0.000000005935 -1200.06459997157 -0.000000000155 -1200.06459997174 -0.000000000161 -1200.06459997176 -0.000000000027 -1200.06459997 20 1.195098534755e+03 -5.716928379044e+03 1.871378602949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238502. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.38D+02 5.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.51D+02 2.86D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.04D-01 1.27D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.19D-04 2.11D-03. 70 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 5.15D-08 2.34D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.15D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.05D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 512 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.174 -25.198 183.999 -7.829 -9.260 161.181 295.954 -46.152 323.515 -16.441 -26.812 387.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.600S 2017-04-14T03:49:54.000+02:00 -88.31426 -18.77081 -18.76716 -18.73720 -14.04422 -14.03398 -10.03925 -9.96111 -9.93969 -9.93830 -9.93496 -9.93091 -9.92630 -9.92422 -9.90690 -9.89976 -9.89702 -9.88732 -7.90423 -5.92382 -5.92308 -5.92124 -0.98799 -0.96227 -0.88682 -0.85919 -0.82513 -0.80724 -0.73369 -0.72090 -0.69980 -0.67357 -0.65765 -0.61825 -0.58746 -0.57351 -0.56017 -0.53846 -0.53015 -0.52041 -0.49533 -0.46166 -0.44099 -0.43803 -0.42599 -0.40852 -0.40560 -0.40215 -0.39838 -0.39528 -0.38899 -0.38297 -0.37054 -0.36095 -0.35569 -0.34275 -0.33900 -0.33531 -0.32516 -0.32060 -0.30764 -0.29063 -0.28888 -0.26870 -0.25496 -0.25162 -0.24875 -0.24529 -0.23900 -0.23412 -0.22274 -0.21802 -0.09460 -0.07623 -0.05806 -0.02620 -0.01305 0.00461 0.02513 0.03637 0.07760 0.08033 0.08393 0.08624 0.09639 0.10104 0.11965 0.12132 0.12603 0.13249 0.14071 0.14487 0.14543 0.14939 0.15273 0.16469 0.16799 0.17131 0.17378 0.18267 0.19285 0.19557 0.20482 0.20942 0.21606 0.22321 0.23480 0.24926 0.25787 0.26129 0.26958 0.27421 0.27661 0.28449 0.29451 0.29964 0.30259 0.31587 0.32483 0.33307 0.33760 0.34111 0.34578 0.34959 0.35504 0.36688 0.37226 0.37436 0.38382 0.39023 0.39326 0.40559 0.41085 0.41465 0.42617 0.42694 0.45292 0.45560 0.46721 0.48077 0.48322 0.48677 0.49799 0.51410 0.52945 0.56071 0.56873 0.59777 0.60558 0.60616 0.61296 0.63779 0.64450 0.65976 0.67194 0.69372 0.71320 0.72127 0.73415 0.75845 0.76936 0.78491 0.79128 0.80713 0.82700 0.85239 0.86736 0.87374 0.88244 0.89773 0.92060 0.92979 0.94840 0.95536 0.97039 0.99140 0.99497 1.00281 1.01767 1.02819 1.04391 1.05080 1.06797 1.07694 1.08145 1.08590 1.11408 1.12059 1.16373 1.18109 1.19326 1.21385 1.22483 1.25849 1.31645 1.33131 1.36972 1.41147 1.44100 1.46421 1.59108 1.71207 5.05399 5.08379 5.13268 7.38083 22.27367 22.34616 22.48379 22.51234 22.55444 22.58043 22.59630 22.63567 22.63739 22.65728 22.68457 22.76219 31.43574 31.49431 41.42511 41.45145 41.55627 191.62100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.001179 -0.483976 -0.550191 -0.301411 -0.379620 -0.677746 -0.330336 -0.393210 -0.352457 -0.055532 -0.683700 0.401138 -0.179949 -0.258635 0.453155 -0.380102 -0.367382 -0.799956 0.223307 0.196503 0.209918 0.260325 0.189825 0.197720 0.294749 0.214452 0.216228 0.209914 0.335544 0.306500 0.290892 0.245013 0.243831 0.228772 0.231300 0.243939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N C C C C C C C C C C C C 1.001179 -0.483976 -0.550191 -0.301411 -0.084871 -0.342202 0.089474 0.077033 0.035087 -0.055532 -0.043106 0.401138 0.126551 0.032257 0.453155 -0.135089 -0.123551 -0.095945 0.00000 1.06200134e+00 1.99560451e+00 8.26492600e-01 1.97174078e+02 -2.51982123e+01 1.83998652e+02 -7.82921782e+00 -9.26002872e+00 1.61181207e+02 -27.8249 -12.2626 -9.0564 -0.0014 0.0013 0.0018 5.0201 5.6512 24.0987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.5217 -8.1095 24.0053 37.4804 47.6987 67.0668 75.9884 90.3985 115.1934 125.1316 135.5955 169.4907 204.4672 222.9722 226.8417 230.6987 253.0621 280.6983 288.4072 311.7854 314.8046 361.4674 382.3878 406.5316 409.9408 441.7484 487.8629 507.5457 519.6305 581.1350 620.3093 654.2044 693.7178 705.0509 711.6356 741.3897 775.5300 812.6840 817.3706 823.0200 842.6171 848.4837 909.3662 953.7920 956.6525 969.8620 979.7960 989.6105 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