Gaussian 09 GINC-KIMIK2075 CBGUSER 000278097 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1106999999999 0 1 AuxInfo=1/0/N:16,13,14,12,15,10,8,7,9,11,6,4,5,1,2,3/E:(2,3)/CRV:5.3,13.1/rA:33OOOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s1s3s7;s1s8;s2s3;s4s10;s11;s11;s5s6;s15;s7;s8;s9;s10;s12;s12;s6;s13;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15356.inp" -scrdir="/scratch/" chk=000278097.chk nprocshared=4 mem=3GB #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 000278097 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 9 10 7 11 9 11 12 30 15 8 15 23 8 9 17 10 18 19 12 20 13 14 21 22 24 25 26 27 28 29 16 31 32 33 1.4259 1.4582 1.4321 1.4605 1.4227 1.454 1.4275 0.9841 1.2188 1.4717 1.4177 1.0177 1.5539 1.5557 1.1051 1.5566 1.1303 1.1007 1.5353 1.1184 1.5146 1.5126 1.1068 1.109 1.0979 1.1022 1.0973 1.0966 1.0987 1.0998 1.4979 1.1028 1.097 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 7 9 12 8 8 15 2 2 2 8 8 9 6 6 6 7 7 10 1 1 1 3 3 7 1 1 1 8 8 12 2 2 2 3 3 13 4 4 4 10 10 21 11 11 11 24 24 25 11 11 11 27 27 28 5 5 6 15 15 15 31 31 32 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 11 11 30 15 23 23 8 9 17 9 17 17 7 10 18 10 18 18 3 7 19 7 19 19 8 12 20 12 20 20 3 13 14 13 14 14 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 6 16 16 31 32 33 32 33 33 110.9654 110.6927 111.4963 111.3866 118.2469 115.5817 119.0572 109.5764 105.0481 105.2392 105.7501 114.2645 116.4944 110.0308 115.0265 108.5375 104.2377 108.8581 109.9712 109.4935 107.599 105.7518 105.133 106.6794 121.8444 106.308 103.3288 106.0061 118.833 109.4157 111.8549 104.175 110.1863 107.5312 110.4648 107.7419 116.0327 113.5139 108.9463 103.4612 110.5916 111.3964 108.6158 111.0025 111.5302 111.4441 107.7971 108.1458 106.7228 111.8272 110.8293 110.9522 108.5027 107.2796 107.264 120.2859 124.6167 115.0378 110.1021 113.5258 110.8133 107.2531 106.7304 108.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 9 9 9 11 11 11 7 7 7 11 11 11 9 9 9 30 30 30 15 15 15 23 23 23 8 8 23 23 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 6 6 6 7 7 7 18 18 18 1 1 1 8 8 8 20 20 20 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 9 9 9 10 10 10 7 7 7 11 11 11 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 7 19 8 12 20 8 9 17 3 13 14 1 7 19 2 13 14 10 21 22 7 10 18 7 10 18 5 16 5 16 6 10 18 6 10 18 6 10 18 1 3 19 1 3 19 1 3 19 1 12 20 1 12 20 1 12 20 4 21 22 4 21 22 4 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 97.2639 -16.4906 -148.1415 23.6665 149.5191 -92.7089 100.305 -12.8946 -136.4008 18.7676 -99.7268 132.9345 -105.2915 10.0488 140.7115 -17.6629 100.6407 -131.68 -50.9858 72.717 -171.8656 -145.0409 97.6291 -26.0208 64.6796 -52.6504 -176.3004 11.4848 -171.194 160.7173 -21.9615 134.3432 -101.8047 15.5195 -112.9134 10.9387 128.2629 16.5481 140.4002 -102.2756 118.4112 1.7672 -119.4295 2.5418 -114.1022 124.7011 -125.6041 117.752 -3.4447 99.9803 -15.8214 -145.9566 -20.5809 -136.3826 93.4822 -137.1331 107.0652 -23.07 -156.7633 80.4359 -40.4588 -39.3866 -162.1875 76.9179 89.6372 -33.1636 -154.0582 -46.1696 74.0568 -166.7805 -160.7324 -40.506 78.6567 76.2934 -163.4802 -44.3175 79.7937 -158.9988 -39.9415 -168.4471 -47.2396 71.8178 -44.0576 77.1499 -163.7928 13.7999 134.0515 -104.0441 -163.3892 -43.1376 78.7668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 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= 8515 NPrTT= 43165 LenC2= 7866 LenP2D= 26163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.85D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00217 0.00232 0.00352 0.00510 0.00711 0.00757 0.00861 0.01039 0.01188 0.01517 0.03169 0.03619 0.03734 0.04002 0.04435 0.04765 0.04869 0.05038 0.05104 0.05519 0.05769 0.05819 0.05835 0.05845 0.05863 0.06006 0.06560 0.07022 0.07651 0.07666 0.08786 0.09099 0.09385 0.10211 0.11066 0.11181 0.11923 0.13905 0.14606 0.15463 0.15745 0.15957 0.15978 0.15996 0.16018 0.16023 0.16053 0.16067 0.16294 0.16426 0.16598 0.18939 0.19784 0.21194 0.21481 0.22430 0.23557 0.24623 0.25539 0.26316 0.28382 0.29513 0.30856 0.31102 0.31664 0.31959 0.32558 0.32794 0.32946 0.32989 0.33129 0.33394 0.33554 0.33606 0.33662 0.33789 0.33870 0.33918 0.33985 0.34018 0.34051 0.34196 0.35195 0.36875 0.37420 0.39213 0.41253 0.41346 0.44767 0.45683 0.50621 0.89576 RFO step: Lambda=-1.29008933D-07. 1 2 3 0.00162883 0.00000259 0.00000000 0.00000244 0.00000066 0.00000066 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 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.77166 2.83345 2.78565 2.79773 2.75742 2.83196 2.77445 1.87219 2.39306 2.76735 2.62975 1.93099 2.93245 2.96127 2.08484 2.92521 2.08144 2.07966 2.89311 2.09752 2.88055 2.90050 2.09518 2.08068 2.08488 2.08237 2.08402 2.08531 2.08500 2.08631 2.88255 2.08446 2.08622 2.08629 1.86656 1.88237 1.90843 1.90790 2.12814 2.06104 2.09367 1.88468 1.81582 1.94922 1.82379 1.97272 2.00529 1.94176 1.95879 1.88554 1.75821 1.92944 1.98886 1.96529 1.85273 1.85286 1.84914 1.89274 2.05399 1.78939 1.88193 1.90296 2.06728 1.88856 1.92469 1.82796 1.89012 1.93604 1.90549 1.89947 1.99704 1.93679 1.95480 1.82845 1.90366 1.94350 1.89582 1.92106 1.91970 1.92030 1.90379 1.90023 1.89841 1.92268 1.91920 1.93246 1.90304 1.89554 1.89026 2.12862 2.14001 2.01455 1.90466 1.98430 1.89979 1.90330 1.87111 1.89738 1.69513 -0.32066 -2.51947 0.68258 2.87702 -1.31638 2.41092 0.47995 -1.69293 -0.49423 -2.52585 1.55219 -2.03389 -0.01595 2.20423 0.30647 2.32744 -1.76486 -1.13705 0.99503 3.04681 -1.83638 2.49166 0.28445 1.33314 -0.62200 -2.82921 0.04528 -3.09154 -3.12475 0.02161 2.83526 -1.36854 0.74024 -1.52238 0.55701 2.66578 0.67001 2.74940 -1.42501 1.81223 -0.28093 -2.40040 -0.16286 -2.25602 1.90769 -2.33461 1.85542 -0.26405 1.31401 -0.75404 -2.95973 -0.75301 -2.82106 1.25643 -2.81898 1.39615 -0.80954 3.09542 0.93384 -1.15820 -1.16883 2.95278 0.86074 1.01943 -1.14215 3.04900 -1.07821 1.01991 3.11089 -3.05900 -0.96088 1.13009 1.09095 -3.09411 -1.00314 1.14078 -3.04451 -0.95628 -3.14025 -1.04235 1.04588 -1.00374 1.09416 -3.10079 0.92437 3.05316 -1.11237 -2.22202 -0.09323 2.02442 -0.00001 0.00003 0.00001 0.00005 0.00005 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 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-0.00011 0.00001 -0.00005 0.00011 0.00002 -0.00003 0.00004 -0.00010 -0.00091 -0.00063 -0.00072 0.00062 0.00029 0.00056 0.00003 0.00004 -0.00006 -0.00090 -0.00079 -0.00061 -0.00124 -0.00144 -0.00139 0.00148 0.00138 0.00140 -0.00336 -0.00324 -0.00330 -0.00237 -0.00240 -0.00239 -0.00183 -0.00187 -0.00185 0.00047 0.00025 -0.00007 -0.00029 -0.00018 -0.00005 -0.00006 -0.00013 0.00000 -0.00001 -0.00010 0.00002 0.00002 0.00039 0.00082 0.00062 0.00038 0.00081 0.00060 0.00043 0.00086 0.00066 -0.00018 -0.00023 -0.00030 -0.00035 -0.00041 -0.00048 -0.00032 -0.00037 -0.00044 0.00166 0.00158 0.00181 0.00146 0.00139 0.00161 0.00154 0.00147 0.00169 -0.00123 -0.00126 -0.00126 -0.00107 -0.00110 -0.00111 -0.00135 -0.00139 -0.00139 0.00045 0.00050 0.00049 0.00049 0.00054 0.00053 0.00059 0.00064 0.00062 -0.00225 -0.00225 -0.00228 -0.00203 -0.00203 -0.00206 2.77143 2.83359 2.78573 2.79798 2.75767 2.83152 2.77431 1.87213 2.39308 2.76739 2.62977 1.93097 2.93239 2.96133 2.08484 2.92533 2.08140 2.07969 2.89299 2.09749 2.88049 2.90060 2.09520 2.08068 2.08488 2.08236 2.08403 2.08529 2.08502 2.08634 2.88256 2.08445 2.08625 2.08630 1.86641 1.88219 1.90846 1.90805 2.12820 2.06109 2.09355 1.88468 1.81587 1.94920 1.82377 1.97266 2.00535 1.94192 1.95889 1.88535 1.75812 1.92945 1.98890 1.96494 1.85277 1.85302 1.84905 1.89297 2.05396 1.78923 1.88221 1.90286 2.06696 1.88872 1.92482 1.82785 1.89010 1.93602 1.90545 1.89977 1.99691 1.93651 1.95490 1.82875 1.90385 1.94342 1.89558 1.92112 1.91972 1.92025 1.90372 1.90025 1.89842 1.92280 1.91917 1.93252 1.90304 1.89542 1.89024 2.12871 2.13990 2.01456 1.90461 1.98441 1.89982 1.90327 1.87115 1.89729 1.69422 -0.32129 -2.52019 0.68319 2.87731 -1.31582 2.41096 0.47999 -1.69299 -0.49513 -2.52664 1.55158 -2.03513 -0.01738 2.20284 0.30794 2.32883 -1.76346 -1.14040 0.99180 3.04351 -1.83875 2.48926 0.28206 1.33131 -0.62387 -2.83106 0.04575 -3.09130 -3.12482 0.02131 2.83508 -1.36859 0.74018 -1.52251 0.55701 2.66577 0.66991 2.74943 -1.42499 1.81262 -0.28011 -2.39979 -0.16249 -2.25521 1.90829 -2.33418 1.85629 -0.26339 1.31384 -0.75427 -2.96004 -0.75336 -2.82147 1.25595 -2.81930 1.39578 -0.80999 3.09708 0.93542 -1.15639 -1.16737 2.95416 0.86235 1.02097 -1.14068 3.05069 -1.07944 1.01865 3.10962 -3.06007 -0.96199 1.12899 1.08960 -3.09550 -1.00452 1.14123 -3.04401 -0.95579 -3.13976 -1.04181 1.04641 -1.00315 1.09480 -3.10017 0.92212 3.05091 -1.11466 -2.22405 -0.09526 2.02236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000016 0.008717 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.371951e-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 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 9 10 7 11 9 11 12 30 15 8 15 23 8 9 17 10 18 19 12 20 13 14 21 22 24 25 26 27 28 29 16 31 32 33 1.4667 1.4994 1.4741 1.4805 1.4592 1.4986 1.4682 0.9907 1.2664 1.4644 1.3916 1.0218 1.5518 1.567 1.1032 1.548 1.1015 1.1005 1.531 1.11 1.5243 1.5349 1.1087 1.1011 1.1033 1.1019 1.1028 1.1035 1.1033 1.104 1.5254 1.103 1.104 1.104 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 7 9 12 8 8 15 2 2 2 8 8 9 6 6 6 7 7 10 1 1 1 3 3 7 1 1 1 8 8 12 2 2 2 3 3 13 4 4 4 10 10 21 11 11 11 24 24 25 11 11 11 27 27 28 5 5 6 15 15 15 31 31 32 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 11 11 30 15 23 23 8 9 17 9 17 17 7 10 18 10 18 18 3 7 19 7 19 19 8 12 20 12 20 20 3 13 14 13 14 14 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 6 16 16 31 32 33 32 33 33 106.9461 107.8519 109.3451 109.3148 121.9335 118.0888 119.9584 107.9841 104.0391 111.6822 104.4957 113.0287 114.8945 111.2545 112.2304 108.0334 100.7382 110.549 113.9535 112.6028 106.1538 106.1609 105.9481 108.4463 117.6847 102.5245 107.8268 109.0318 118.4466 108.2065 110.2765 104.7343 108.2959 110.9267 109.1766 108.8313 114.4218 110.9697 112.002 104.7625 109.0716 111.3542 108.6227 110.0688 109.9907 110.0248 109.0794 108.8753 108.771 110.1615 109.962 110.722 109.0364 108.6062 108.3041 121.9607 122.6134 115.4253 109.1289 113.6922 108.85 109.0511 107.2069 108.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 10 9 9 9 11 11 11 7 7 7 11 11 11 9 9 9 30 30 30 15 15 15 23 23 23 8 8 23 23 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 6 6 6 7 7 7 18 18 18 1 1 1 8 8 8 20 20 20 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 13 13 13 5 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 9 9 9 10 10 10 7 7 7 11 11 11 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 3 7 19 8 12 20 8 9 17 3 13 14 1 7 19 2 13 14 10 21 22 7 10 18 7 10 18 5 16 5 16 6 10 18 6 10 18 6 10 18 1 3 19 1 3 19 1 3 19 1 12 20 1 12 20 1 12 20 4 21 22 4 21 22 4 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 97.1235 -18.3725 -144.3552 39.1087 164.841 -75.4228 138.1356 27.4992 -96.998 -28.3173 -144.7206 88.9339 -116.5334 -0.9136 126.2932 17.5592 133.3527 -101.1192 -65.1479 57.0113 174.5696 -105.217 142.7617 16.2977 76.3833 -35.638 -162.102 2.5945 -177.1325 -179.035 1.238 162.4485 -78.4115 42.4124 -87.2259 31.9142 152.7381 38.389 157.529 -81.6471 103.833 -16.0961 -137.533 -9.3314 -129.2606 109.3025 -133.763 106.3078 -15.1291 75.2873 -43.2032 -169.5803 -43.1444 -161.6349 71.988 -161.5157 79.9938 -46.3833 177.3546 53.505 -66.3599 -66.9688 169.1816 49.3167 58.4092 -65.4404 174.6947 -61.777 58.4365 178.2407 -175.268 -55.0545 64.7496 62.5068 -177.2797 -57.4755 65.3617 -174.4376 -54.7906 -179.923 -59.7223 59.9247 -57.5099 62.6908 -177.6622 52.9627 174.9333 -63.7342 -127.3123 -5.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 AuxInfo=1/0/N:16,13,14,12,15,10,8,7,9,11,6,4,5,1,2,3/E:(2,3)/CRV:5.3,13.1/rA:33OOOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s1s3s7;s1s8;s2s3;s4s10;s11;s11;s5s6;s15;s7;s8;s9;s10;s12;s12;s6;s13;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.333454 0.000000 2.326200 2.299365 0.000000 3.619217 5.364802 5.624896 0.000000 4.945141 4.587239 6.035627 3.026044 0.000000 3.329425 3.575135 4.598778 2.802271 2.288746 0.000000 2.407221 1.432129 2.366443 4.413850 4.086716 2.479387 0.000000 2.413322 2.440710 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6.173417 1.797348 0.000000 5.932497 6.684627 7.663933 5.082339 2.796467 3.157571 5.541185 4.447240 6.282886 5.338690 7.906327 5.096056 8.937744 8.589637 2.152636 1.104016 5.378974 4.501826 6.378704 6.244505 6.071208 4.315293 3.325087 9.262023 8.661289 9.857319 8.985603 9.496036 8.019513 5.967670 1.776531 1.794337 0.000000 0.7844100 0.3381391 0.2854199 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= 193 193 193 193 193 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 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= 8515 NPrTT= 43165 LenC2= 7815 LenP2D= 25674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -820.742366553444 -820.741275965416 0.001090588028 -820.986068616380 -0.244792650964 -821.015904917077 -0.029836300697 -821.089086769418 -0.073181852341 -821.091799951675 -0.002713182257 -821.091983054751 -0.000183103076 -821.092019737309 -0.000036682558 -821.091968652810 0.000051084499 -821.091969010839 -0.000000358030 -821.091969099378 -0.000000088539 -821.091969217008 -0.000000117630 -821.091969253929 -0.000000036921 -821.091969255427 -0.000000001497 -821.091969255513 -0.000000000086 -821.091969255559 -0.000000000046 -821.091969256 16 8.182129824127e+02 -4.446662215774e+03 1.545315616784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69348198e-02 -4.60562688e-02 -5.91443787e-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 7 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 0.007345805 0.011124042 -0.017624773 -0.005323696 -0.020798063 0.013341878 -0.027324204 0.001412269 -0.011491663 0.024458685 0.000091742 0.013398148 -0.007673891 0.004166333 0.068173431 0.002056597 0.003422434 0.011890603 0.006386369 -0.001721568 -0.000966530 0.008533115 -0.007519127 0.004150012 -0.001010781 0.003673161 -0.008829097 -0.003563818 0.009320556 0.003557905 -0.004682555 -0.004570194 0.000576050 0.000403145 0.006031254 -0.003867643 -0.002782297 0.008139164 0.011470195 -0.011199490 -0.005333217 0.001308633 -0.007726910 -0.006319656 -0.065430674 0.017287528 -0.001996268 -0.000913969 0.005337699 0.006978294 -0.001414724 0.005443053 0.001220184 -0.018043391 0.003477107 -0.005722951 0.000676327 0.012133666 0.000038401 -0.000795197 -0.006096886 0.000830886 -0.004009923 -0.007925124 -0.000774136 0.002075525 0.004839062 -0.002021587 -0.004613798 -0.000469649 -0.003813868 0.002221132 -0.002806118 -0.001824278 0.000219625 -0.004591101 0.001075801 -0.000430501 -0.000405834 -0.000838038 0.005256869 -0.001820875 0.003876265 0.001073086 0.003387796 0.000466662 -0.002014604 0.000984704 -0.000299236 0.005386548 -0.002215010 0.000557207 0.001300351 -0.003031297 -0.002283128 -0.004454459 -0.001424795 0.003410660 -0.001175374 0.068173431 0.011978914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.119145303899 -821.119253412956 -0.000108109057 -821.119252821115 0.000000591840 -821.119254755204 -0.000001934089 -821.119308716935 -0.000053961731 -821.119308722984 -0.000000006049 -821.119308881548 -0.000000158564 -821.119309004184 -0.000000122637 -821.119309023122 -0.000000018938 -821.119309023833 -0.000000000711 -821.119309023889 -0.000000000056 -821.119309023880 0.000000000009 -821.119309024 12 8.173878184565e+02 -4.376229134060e+03 1.510583634608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.784924 -18.784813 -18.780597 -18.771257 -18.731900 -14.034119 -10.017214 -10.011870 -10.005233 -9.974114 -9.966660 -9.956948 -9.955559 -9.905653 -9.898052 -9.896918 -1.009000 -0.955845 -0.946791 -0.936905 -0.911733 -0.851310 -0.741498 -0.719283 -0.683321 -0.664799 -0.641803 -0.617065 -0.567187 -0.554768 -0.546670 -0.528571 -0.495275 -0.467938 -0.452000 -0.445865 -0.443011 -0.422294 -0.414640 -0.411413 -0.404798 -0.397152 -0.387145 -0.372664 -0.362397 -0.359910 -0.353671 -0.348305 -0.345075 -0.339973 -0.331955 -0.321179 -0.312231 -0.291308 -0.289803 -0.287197 -0.246424 -0.239405 -0.234109 -0.226257 -0.219969 -0.203649 -0.024485 0.009678 0.026176 0.047890 0.055163 0.066322 0.075120 0.093307 0.094690 0.100696 0.106460 0.112722 0.117837 0.121425 0.124974 0.134515 0.139249 0.143885 0.147794 0.155912 0.159395 0.162617 0.169223 0.171935 0.178135 0.182926 0.189241 0.194442 0.203225 0.207553 0.219098 0.235981 0.241845 0.245463 0.254860 0.259545 0.265609 0.277713 0.284029 0.286959 0.301764 0.310830 0.314756 0.329042 0.334530 0.350147 0.358355 0.370058 0.373800 0.376878 0.380119 0.387406 0.399304 0.405774 0.411450 0.421654 0.445210 0.457417 0.469525 0.495951 0.506736 0.531640 0.567861 0.581297 0.602366 0.609776 0.633242 0.639819 0.678837 0.702983 0.734962 0.753216 0.778330 0.796013 0.817420 0.823721 0.836537 0.842604 0.860139 0.882330 0.896271 0.905552 0.913076 0.935041 0.953179 0.971180 0.977183 0.989869 1.005240 1.012113 1.026947 1.042141 1.061554 1.068098 1.070607 1.088956 1.100833 1.106193 1.127064 1.131172 1.161481 1.165138 1.179940 1.193200 1.198204 1.245767 1.275916 1.302105 1.326381 1.402793 1.518980 1.622249 1.674415 1.741688 1.806739 1.858260 22.398149 22.403635 22.460718 22.525758 22.559507 22.596121 22.606051 22.622110 22.637841 22.649440 31.483739 41.464408 41.529053 41.545707 41.552195 41.577582 29.116803 29.116485 29.116105 29.119119 29.117754 22.045367 15.962247 15.960108 15.958970 15.957090 15.957470 15.958751 15.956960 15.955240 15.955244 15.954900 2.190907 2.425646 2.471368 2.562804 2.725189 2.172101 1.654628 1.721750 1.618876 1.592278 1.366878 1.704372 1.725228 1.611484 1.539384 1.802407 1.404422 1.429694 1.307471 1.565675 1.515091 1.379652 1.512724 1.364613 1.325169 1.246043 1.536438 1.354711 1.234013 1.218400 1.243296 1.473892 1.419543 2.142966 1.219972 1.808947 1.713478 2.269952 2.071684 2.199735 2.214107 2.380690 2.271756 2.336226 2.081333 2.358303 2.129919 1.865722 1.956056 2.027789 1.385883 1.869429 1.745728 1.667118 1.658320 1.900164 1.340134 1.338845 1.411194 1.495677 1.502625 1.534631 1.523003 1.237464 1.571951 1.554317 1.255737 1.260464 1.242186 1.727477 1.485796 1.258664 1.166902 1.636455 1.526997 1.514434 1.835958 1.761706 1.761823 1.916171 1.502877 2.056323 1.331323 2.174691 1.723681 1.548215 1.877841 1.298221 1.359037 1.694129 2.014332 2.049497 2.176225 2.129509 2.231074 2.382119 2.459727 2.142058 1.980817 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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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13246 0.85924 0.95205 0.91060 1.19073 1.11454 1.08733 0.37611 0.30479 0.30911 1.13243 0.85926 0.94597 0.94213 0.94962 1.34893 1.10363 0.17690 0.45751 0.36126 1.13245 0.85923 0.95065 0.91830 1.03629 1.27063 1.09321 0.26122 0.43718 0.28972 1.13238 0.85948 0.94950 0.90732 1.13571 1.30323 0.99139 0.40553 0.49465 0.24447 1.13252 0.85920 0.97319 0.86009 1.25468 1.08611 1.03727 0.43941 0.38268 0.23861 1.15917 0.83114 0.82474 0.70841 1.00706 1.11093 0.99477 0.19935 0.36306 0.18625 1.17448 0.81388 0.74693 0.57459 0.82064 0.95585 0.76742 0.01282 0.25537 0.03686 1.17433 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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 N 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 -0.236948 -0.277645 -0.248876 -0.423655 -0.263760 -0.384875 -0.158841 -0.132253 -0.082962 -0.109559 0.334045 -0.362852 -0.682749 -0.673620 0.257648 -0.780501 0.263549 0.318159 0.238839 0.238074 0.223142 0.211705 0.308379 0.224040 0.232262 0.223280 0.226572 0.229566 0.227121 0.339291 0.254058 0.209719 0.259648 0.00000 -7.20162586e-01 5.86215002e-02 -9.55200100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8305 0.1490 -2.4279 3.0442 -94.8096 -94.4926 -98.3038 2.6902 -17.1136 11.7793 1.0590 1.3761 -2.4351 2.6902 -17.1136 11.7793 -20.9147 8.4501 -0.1522 -17.9850 -26.8807 -23.5062 -1.5748 6.0831 1.7688 3.8069 -3295.2821 -1190.2349 -525.8498 -47.3530 -103.6958 -36.2600 39.0221 40.5394 26.3462 -857.3006 -712.2315 -293.4764 23.5392 -25.7134 27.1265 0 -821.119309 5.806E-9 2.645E-5 0.787365,1.023097,-1.810462,2.0000666,-12.7235537,8.7575996 C01 [X(C10H17N1O5)] -0.7201626 0.0586215 -0.9552001 @ -0.000039130 -0.000045953 -0.000014728 0.000028144 0.000005142 -0.000006982 -0.000019732 0.000013882 0.000088496 -0.000048512 -0.000057253 0.000039112 0.000001160 -0.000020106 0.000024940 0.000032124 0.000047176 0.000023072 -0.000003216 -0.000000469 0.000050778 0.000033144 -0.000033169 0.000005148 0.000037599 0.000002560 -0.000085015 -0.000005068 0.000081109 0.000015297 -0.000043986 0.000039756 -0.000048287 0.000043179 -0.000013878 0.000001834 0.000006512 -0.000019536 -0.000020362 -0.000025998 -0.000003256 0.000027818 0.000007946 0.000010685 0.000002415 -0.000012676 -0.000016542 0.000015557 0.000017365 0.000004008 0.000014469 -0.000010303 -0.000006907 -0.000041512 0.000006083 -0.000023412 -0.000002881 0.000000376 0.000018374 -0.000019709 -0.000011043 -0.000003915 -0.000022625 -0.000022867 0.000013900 -0.000026126 -0.000007443 -0.000034193 -0.000011339 -0.000002621 0.000009330 0.000003748 0.000000612 0.000005704 0.000001062 -0.000005693 0.000004623 -0.000010848 -0.000002559 -0.000009690 0.000008554 -0.000003733 -0.000004162 0.000000198 0.000005447 -0.000017295 0.000015838 0.000021997 0.000044969 -0.000031254 0.000006998 -0.000001420 0.000019305 0.000008812 -0.000008494 -0.000009137 0.000007078 0.000018434 -0.000006835 214.1106999999999 AuxInfo=1/0/N:16,13,14,12,15,10,8,7,9,11,6,4,5,1,2,3/E:(2,3)/CRV:5.3,13.1/rA:33OOOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s1s3s7;s1s8;s2s3;s4s10;s11;s11;s5s6;s15;s7;s8;s9;s10;s12;s12;s6;s13;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278097 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:16,13,14,12,15,10,8,7,9,11,6,4,5,1,2,3/E:(2,3)/CRV:5.3,13.1/rA:33OOOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s1s3s7;s1s8;s2s3;s4s10;s11;s11;s5s6;s15;s7;s8;s9;s10;s12;s12;s6;s13;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21398.inp" -scrdir="/scratch/" chk=000278097-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 000278097 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000117 0.000037 0.064404 0.012464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.667190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.1383746625 194 452 194 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 214.1106999999999 AuxInfo=1/0/N:16,13,14,12,15,10,8,7,9,11,6,4,5,1,2,3/E:(2,3)/CRV:5.3,13.1/rA:33OOOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s1s3s7;s1s8;s2s3;s4s10;s11;s11;s5s6;s15;s7;s8;s9;s10;s12;s12;s6;s13;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230267 0.000000 2.434228 2.359297 0.000000 3.762162 4.950277 5.641230 0.000000 5.080912 4.495976 6.122836 4.521474 0.000000 2.977119 3.730667 4.518106 3.572546 2.325055 0.000000 2.426047 1.474101 2.416882 4.567033 3.736118 2.490011 0.000000 2.377184 2.448171 3.527898 3.174418 2.841993 1.464421 1.551784 0.000000 1.466700 2.397771 1.459166 4.842833 5.013066 3.176340 1.567037 2.465966 0.000000 1.499394 2.947995 3.228780 2.471480 4.215553 2.501190 2.387327 1.547957 2.383564 0.000000 3.448231 1.480496 1.498609 5.900853 5.893955 4.821166 2.388076 3.613360 2.413239 3.679954 0.000000 2.448990 4.446496 4.606165 1.468177 4.658546 3.000895 3.823374 2.645328 3.711988 1.530968 5.178477 0.000000 4.218711 2.435637 2.463761 6.115906 6.850511 5.876665 3.631989 4.507923 3.585189 4.230149 1.524322 5.574808 0.000000 4.622921 2.484146 2.467103 7.283719 6.501922 5.644486 3.178465 4.645618 3.303765 5.013294 1.534877 6.535821 2.571782 0.000000 4.363573 4.561893 5.730281 4.222360 1.266353 1.391605 3.466598 2.497382 4.439800 3.728938 5.815040 4.046449 6.877794 6.480455 0.000000 5.283912 5.965363 6.848523 5.141539 2.452072 2.466996 4.729333 3.849799 5.453755 4.873453 7.116903 4.901145 8.257559 7.694535 1.525382 0.000000 3.299647 2.142855 3.110445 5.397622 3.539776 2.653804 1.103247 2.228145 2.264566 3.370270 2.973848 4.695415 4.369553 3.251941 3.315030 4.452875 0.000000 3.366623 2.573573 4.238448 3.147332 2.404253 2.087198 2.195707 1.101452 3.402829 2.234683 3.963682 3.126781 4.669225 4.969885 2.564435 4.061792 2.721615 0.000000 2.064187 3.314310 2.087225 5.614665 5.427796 3.488917 2.295473 3.203080 1.100511 3.243893 3.185017 4.373177 4.458723 3.687553 4.695647 5.459891 2.556145 4.210340 0.000000 2.136728 2.643739 3.093930 2.725209 4.783006 3.428902 2.685403 2.168373 2.750860 1.109960 3.266320 2.180292 3.450210 4.738399 4.539386 5.813773 3.765856 2.478983 3.781098 0.000000 2.624783 5.010858 4.730054 2.145805 5.757851 3.980978 4.497758 3.559809 4.040702 2.163882 5.478162 1.108720 5.702091 6.890954 5.104816 5.876333 5.440902 4.106696 4.656846 2.542432 0.000000 2.762545 5.009969 5.113693 2.047360 4.435740 2.647260 4.098148 2.865183 3.983537 2.187188 5.793738 1.101050 6.397405 7.024493 3.599049 4.155174 4.783993 3.455489 4.411923 3.102944 1.794778 0.000000 2.726411 4.292169 4.554915 3.834171 3.233635 1.021837 2.929310 2.144250 3.117525 2.678272 5.156229 2.957875 6.247839 5.972998 2.097837 2.603859 3.109966 2.989100 3.185629 3.745571 3.772900 2.357197 0.000000 5.084357 2.697757 3.426053 6.530276 6.945952 6.331259 4.108478 4.928764 4.409988 4.863603 2.166780 6.199685 1.103272 2.851103 7.169265 8.617459 4.728693 4.855476 5.302807 4.023897 6.432225 7.042509 6.843000 0.000000 3.817005 2.668591 2.669192 5.304982 6.724103 5.643510 3.715003 4.236393 3.581537 3.650759 2.164789 4.829077 1.101941 3.513707 6.702368 8.078795 4.641211 4.388308 4.565035 2.720768 4.858898 5.750095 5.986779 1.796185 0.000000 4.768357 3.400349 2.749209 6.981678 7.861110 6.742101 4.454464 5.432729 4.108893 5.031823 2.165880 6.327282 1.102816 2.811354 7.811444 9.136183 5.136111 5.700606 4.825496 4.291927 6.308864 7.139856 7.005519 1.794616 1.792365 0.000000 5.466507 2.786418 3.431963 7.717144 6.663231 6.170484 3.750897 5.115663 4.206005 5.621672 2.177407 7.146858 2.816763 1.103496 6.845023 8.129971 3.740410 5.215866 4.677001 5.239075 7.573572 7.683220 6.640566 2.650753 3.831609 3.137582 0.000000 5.087105 3.434765 2.709499 8.020025 7.532094 6.496299 4.054753 5.520966 3.808867 5.686381 2.174738 7.168978 2.853377 1.103332 7.422541 8.577066 4.173400 5.939468 4.041692 5.383406 7.383334 7.673981 6.705734 3.259467 3.832842 2.647731 1.797020 0.000000 4.566011 2.712117 2.722977 7.372197 6.065392 5.213540 2.917771 4.461123 3.124416 5.054591 2.184926 6.556557 3.519731 1.104029 5.967087 7.056924 2.653690 4.876675 3.251036 5.016057 7.004250 6.879338 5.494339 3.837606 4.336768 3.829131 1.792765 1.789229 0.000000 4.033093 4.864663 5.607623 0.990719 5.075120 4.250384 4.775052 3.540873 5.048443 2.699545 5.735015 2.024667 5.707560 7.182848 4.937386 5.993669 5.696944 3.382549 5.938294 2.534173 2.402880 2.881191 4.589822 6.056172 4.811687 6.562263 7.547715 7.887799 7.417079 0.000000 6.052139 6.378737 7.352767 6.152461 2.736123 3.228827 5.169180 4.530414 5.997149 5.720073 7.523024 5.913296 8.750806 7.901943 2.155514 1.103048 4.667044 4.676438 5.912415 6.615899 6.898123 5.211437 3.424976 9.046571 8.692426 9.622098 8.270290 8.799464 7.163629 6.961577 0.000000 4.975454 6.194077 6.689369 5.272696 3.367279 2.580341 4.830175 4.044612 5.240620 4.833703 7.183867 4.773039 8.364518 7.775168 2.213345 1.103981 4.606289 4.517451 5.082225 5.874304 5.620251 3.889318 2.267379 8.853387 8.165627 9.158267 8.343925 8.560240 7.107129 6.173417 1.797347 0.000000 5.932497 6.684626 7.663933 5.082339 2.796467 3.157571 5.541184 4.447240 6.282885 5.338690 7.906327 5.096056 8.937744 8.589637 2.152636 1.104016 5.378973 4.501826 6.378704 6.244505 6.071209 4.315293 3.325087 9.262023 8.661288 9.857319 8.985603 9.496036 8.019513 5.967670 1.776531 1.794336 0.000000 C10H17NO5 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 0 214.1106999999999 AuxInfo=1/0/N:16,13,14,12,15,10,8,7,9,11,6,4,5,1,2,3/E:(2,3)/CRV:5.3,13.1/rA:33OOOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s6s7;s1s3s7;s1s8;s2s3;s4s10;s11;s11;s5s6;s15;s7;s8;s9;s10;s12;s12;s6;s13;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7844100 0.3381391 0.2854199 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= 8515 NPrTT= 43165 LenC2= 7815 LenP2D= 25674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -820.764470829093 -820.683532178560 0.080938650533 -820.980395697420 -0.296863518860 -820.990137560790 -0.009741863370 -821.112400390145 -0.122262829355 -821.118817103469 -0.006416713324 -821.119246468551 -0.000429365083 -821.119326258729 -0.000079790178 -821.119328229641 -0.000001970912 -821.119344794485 -0.000016564844 -821.119344848879 -0.000000054394 -821.119345028561 -0.000000179681 -821.119345073520 -0.000000044960 -821.119345089203 -0.000000015683 -821.119345089894 -0.000000000691 -821.119345089941 -0.000000000047 -821.119345089935 0.000000000007 -821.119345090 17 8.173876592626e+02 -4.376228875230e+03 1.510583496215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 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= 8.18D-15 1.00D-09 XBig12= 1.33D+02 3.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.18D-15 1.00D-09 XBig12= 2.75D+01 6.69D-01. 99 vectors produced by pass 2 Test12= 8.18D-15 1.00D-09 XBig12= 7.54D-02 2.40D-02. 99 vectors produced by pass 3 Test12= 8.18D-15 1.00D-09 XBig12= 2.73D-05 3.99D-04. 62 vectors produced by pass 4 Test12= 8.18D-15 1.00D-09 XBig12= 1.71D-09 5.19D-06. 3 vectors produced by pass 5 Test12= 8.18D-15 1.00D-09 XBig12= 1.31D-13 4.40D-08. 2 vectors produced by pass 6 Test12= 8.18D-15 1.00D-09 XBig12= 1.39D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 463 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.898 3.606 117.171 -4.180 0.288 112.576 216.319 10.433 179.556 2.758 15.386 218.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2040.800S 2018-03-25T20:13:04.000+02:00 -18.78492 -18.78482 -18.78060 -18.77125 -18.73191 -14.03413 -10.01722 -10.01187 -10.00524 -9.97411 -9.96666 -9.95695 -9.95556 -9.90566 -9.89805 -9.89692 -1.00900 -0.95585 -0.94680 -0.93690 -0.91173 -0.85131 -0.74150 -0.71928 -0.68332 -0.66480 -0.64180 -0.61706 -0.56719 -0.55477 -0.54667 -0.52857 -0.49528 -0.46794 -0.45200 -0.44587 -0.44301 -0.42230 -0.41464 -0.41141 -0.40480 -0.39715 -0.38714 -0.37266 -0.36240 -0.35991 -0.35367 -0.34831 -0.34507 -0.33998 -0.33196 -0.32118 -0.31223 -0.29131 -0.28980 -0.28720 -0.24642 -0.23941 -0.23411 -0.22626 -0.21997 -0.20366 -0.02449 0.00968 0.02617 0.04789 0.05516 0.06632 0.07512 0.09330 0.09469 0.10070 0.10646 0.11272 0.11783 0.12142 0.12497 0.13451 0.13925 0.14387 0.14779 0.15591 0.15939 0.16261 0.16921 0.17193 0.17813 0.18292 0.18924 0.19444 0.20322 0.20755 0.21909 0.23597 0.24183 0.24546 0.25485 0.25954 0.26560 0.27771 0.28402 0.28693 0.30176 0.31083 0.31474 0.32904 0.33453 0.35015 0.35835 0.37005 0.37380 0.37688 0.38012 0.38740 0.39929 0.40577 0.41145 0.42164 0.44521 0.45742 0.46953 0.49594 0.50674 0.53164 0.56784 0.58128 0.60236 0.60977 0.63324 0.63982 0.67884 0.70299 0.73496 0.75322 0.77833 0.79600 0.81742 0.82372 0.83654 0.84261 0.86014 0.88232 0.89627 0.90555 0.91308 0.93504 0.95318 0.97118 0.97718 0.98986 1.00525 1.01211 1.02695 1.04214 1.06155 1.06810 1.07060 1.08895 1.10083 1.10619 1.12706 1.13117 1.16147 1.16514 1.17993 1.19320 1.19820 1.24577 1.27591 1.30210 1.32637 1.40278 1.51897 1.62224 1.67441 1.74169 1.80674 1.85826 22.39814 22.40363 22.46072 22.52576 22.55951 22.59612 22.60605 22.62211 22.63784 22.64944 31.48373 41.46441 41.52905 41.54570 41.55219 41.57758 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 N 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 -0.236958 -0.277596 -0.248849 -0.423612 -0.263747 -0.384901 -0.158914 -0.132144 -0.082927 -0.109529 0.333924 -0.363033 -0.682709 -0.673649 0.257622 -0.780530 0.263541 0.318119 0.238840 0.238097 0.223164 0.211764 0.308391 0.224043 0.232266 0.223281 0.226580 0.229580 0.227130 0.339288 0.254069 0.209735 0.259664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N C C C C C C C C C C -0.236958 -0.277596 -0.248849 -0.084325 -0.263747 -0.076510 0.104626 0.185974 0.155913 0.128568 0.333924 0.071896 -0.003118 0.009641 0.257622 -0.057062 0.00000 6.89012266e-01 2.83453316e-02 9.79256012e-01 1.56898053e+02 3.60616050e+00 1.17171183e+02 -4.18005807e+00 2.87965374e-01 1.12575811e+02 -0.0009 -0.0006 -0.0004 5.7036 6.9989 13.3498 31.3359 41.1434 52.2825 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 31.0563 41.0691 52.2637 59.0974 69.6723 93.9254 109.9873 121.6259 167.9589 189.4949 213.8206 229.7927 258.1116 289.5001 296.4644 306.5602 323.9140 370.3996 400.5314 448.5633 469.2322 491.3810 545.9159 562.3400 599.7824 613.6080 624.7153 627.7789 695.2271 735.0903 777.1367 811.4007 838.9971 840.8268 884.6776 911.6802 918.6637 933.0601 955.2747 973.9422 977.6445 984.5796 993.7945 1016.1375 1020.3783 1040.8477 1042.1776 1080.7085 1139.6343 1149.3406 1170.7539 1199.7249 1206.2862 1231.8353 1245.3486 1260.6960 1265.2118 1275.2029 1293.1780 1314.5531 1325.0507 1334.9093 1361.3890 1381.6065 1387.1564 1389.7695 1394.5015 1449.8052 1450.6012 1452.9098 1463.8649 1470.3554 1471.5005 1472.3706 1476.9378 1623.6251 2982.1255 2991.1292 2995.6704 2996.0209 3006.8230 3044.9501 3084.3945 3092.1466 3095.5684 3096.5632 3096.6957 3102.9638 3103.2247 3112.1219 3116.3574 3542.9429 3561.3290 5.1677 3.9330 4.6517 3.7357 1.4626 2.4277 3.7526 3.9449 1.0375 2.8557 3.4296 1.2825 2.8975 2.9255 1.7889 2.4435 2.7667 3.4025 3.2711 3.3166 3.6186 4.9992 2.1226 3.3645 4.5183 1.6673 4.4820 3.9782 4.3355 6.0455 4.6154 4.8557 4.6385 2.6864 3.9627 5.1232 1.8264 2.1781 2.2847 3.1462 2.0782 1.6232 3.0660 3.9936 2.1650 1.9799 1.7652 1.6260 1.9149 2.5732 1.6250 2.1421 2.1132 1.5615 1.7789 1.8363 1.6347 1.2954 1.4677 1.2138 1.2183 1.5824 1.2643 1.2928 1.2266 1.4421 1.2377 1.0527 1.0478 1.0499 1.2828 1.0685 1.1155 1.0507 1.4858 6.8521 1.0832 1.0684 1.0354 1.0362 1.0356 1.0877 1.0892 1.0865 1.0994 1.0997 1.0971 1.1004 1.0991 1.0998 1.1007 1.0775 1.0664 0.0029 0.0039 0.0075 0.0077 0.0042 0.0126 0.0267 0.0344 0.0172 0.0604 0.0924 0.0399 0.1137 0.1445 0.0926 0.1353 0.1710 0.2750 0.3092 0.3932 0.4694 0.7112 0.3727 0.6269 0.9577 0.3699 1.0306 0.9237 1.2346 1.9247 1.6423 1.8835 1.9238 1.1190 1.8273 2.5089 0.9082 1.1172 1.2284 1.7583 1.1703 0.9271 1.7841 2.4295 1.3281 1.2638 1.1296 1.1189 1.4653 2.0027 1.3123 1.8166 1.8117 1.3960 1.6255 1.7195 1.5417 1.2411 1.4461 1.2358 1.2603 1.6614 1.3806 1.4539 1.3906 1.6411 1.4181 1.3037 1.2991 1.3058 1.6197 1.3610 1.4231 1.3420 1.9096 10.6426 5.6753 5.6322 5.4745 5.4801 5.5165 5.9417 6.1050 6.1206 6.2070 6.2130 6.1984 6.2424 6.2359 6.2760 6.2980 7.9690 7.9690 1.0024 0.8258 11.6449 4.3372 0.8685 4.1675 0.5428 6.8503 0.1307 12.4459 6.0105 1.5289 1.2547 29.6278 59.7750 25.7524 66.8875 3.7307 0.7047 27.7108 14.3785 17.2190 48.0800 9.2456 10.2957 28.3192 6.3911 33.8285 2.7461 18.8958 32.2265 2.3166 36.9455 28.5490 9.2913 203.9995 10.4576 21.9264 76.3629 49.0623 6.7557 49.1593 75.8876 58.3533 11.1008 11.3072 4.1817 5.1890 45.8803 17.7918 18.8375 68.0545 59.4682 14.0788 28.3514 11.1734 76.7548 2.8554 16.0781 15.1131 13.8731 47.6105 11.4113 44.7351 70.5032 11.7332 20.7491 22.8994 0.2129 4.8796 156.1401 1.1822 18.3038 11.4383 129.8503 188.6373 32.3214 45.8033 10.9112 11.0620 9.6263 19.9721 30.3047 6.8271 14.6269 13.5624 48.5610 2.6833 12.2546 24.8301 27.9486 17.8989 8.0002 8 8 8 8 8 7 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 -0.03 0.00 0.00 -0.05 0.06 -0.04 -0.06 -0.06 0.01 0.13 0.23 -0.01 0.16 -0.25 0.09 -0.05 0.09 -0.03 -0.07 0.04 -0.06 -0.05 0.08 -0.04 -0.07 -0.02 -0.02 -0.01 0.06 0.00 -0.05 -0.02 -0.01 0.04 0.10 0.01 0.00 -0.02 0.05 -0.11 -0.06 -0.05 0.07 -0.10 0.04 0.09 -0.14 0.05 -0.09 0.04 -0.11 -0.05 0.11 -0.04 -0.10 -0.05 -0.04 0.02 0.05 0.02 0.06 0.05 0.10 -0.02 0.11 -0.07 -0.09 0.18 -0.06 0.01 0.02 0.04 0.04 0.01 0.08 0.00 -0.08 0.08 -0.11 -0.03 -0.06 -0.11 -0.12 -0.03 -0.15 -0.05 -0.09 0.19 0.24 0.07 0.28 -0.17 0.26 -0.03 0.09 -0.02 0.03 -0.40 -0.10 0.00 0.03 0.04 -0.01 0.00 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