Gaussian 16 GINC-LOCALHOST KWY TitleCard Required ES64L-G16RevC.01 10-Jul-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 (5D, 7F) def2SVP RM062X def2SVP FOpt #p opt=(GDIIS) freq scrf=(smd,solvent=thf) nosymm def2svp m062x 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6863,-.0795,.2536;-5.5052,.0589,1.1114;-4.891,-.3902,-.9968;-6.271,-.5826,-1.3556;-6.2693,-.8282,-2.4217;-6.6926,-1.4053,-.7712;-6.8354,.3337,-1.1698;-3.1676,.107,.5154;-2.1419,.137,-.2855;-.9358,-.9862,.3564;-1.3506,.9577,.8626;-1.2952,2.0374,.6265;-2.5376,.5846,1.7702;-2.3395,-.2013,2.5219;-3.0551,1.4276,2.2471;-2.097,.1067,-1.3927;1.0879,.9316,.6626;1.1265,-1.354,.5977;1.9097,-.1627,.4182;1.5564,-2.4747,.4041;1.3544,2.1158,.5371;-.1199,-.9996,1.0106;-.0867,.4183,1.1392;3.2569,-.1109,-.006;4.1796,-1.0389,.4977;3.6725,.865,-.9196;5.5067,-.989,.0772;3.843,-1.7971,1.2003;5.0068,.9134,-1.3188;2.9517,1.5839,-1.3004;5.9262,-.0127,-.827;6.2194,-1.7171,.468;5.3258,1.6796,-2.0273;6.9683,.0258,-1.1478; /home/kwy/g16/g16 Output=/home/kwy/Working/cycloadd/ene_P.log mem=110GB chk=ene_P.chk #p opt=(GDIIS) freq scrf=(smd,solvent=thf) nosymm def2svp m062x 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 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 (Enter /home/kwy/g16/l101.exe) Berny optimization. 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 3 4 4 4 8 8 9 9 10 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 11 16 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.194 1.3046 1.5523 1.4388 1.0941 1.0936 1.0921 1.3017 1.4831 1.618 1.1085 1.0459 1.1066 1.5401 1.4017 1.1054 1.0981 1.3902 1.2203 1.3676 1.4369 1.2158 1.3601 1.4134 1.4241 1.4023 1.3999 1.393 1.0871 1.3936 1.0869 1.3952 1.0912 1.3946 1.0912 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 127.4826 122.4079 110.1091 114.9216 105.7529 109.6977 109.9452 110.6352 110.7925 109.9381 132.06 126.654 100.2762 87.7354 130.2226 134.6581 111.5883 85.3155 112.6946 113.6235 111.8624 119.0436 84.6547 114.9954 114.4815 115.7754 115.6703 109.5674 128.0796 105.8743 125.9877 123.4776 108.7477 127.774 107.9679 125.9697 125.973 121.8927 93.5522 105.3933 124.1439 110.1346 111.2404 119.6776 120.2951 120.0266 119.6528 119.3394 121.001 119.6993 119.5257 120.7711 120.4725 119.3545 120.1712 120.4683 119.3544 120.1758 119.6734 120.1644 120.1622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 8 8 8 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 11 16 11 16 11 14 15 11 14 15 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -0.0077 -179.7656 -172.0488 -5.8973 7.7236 173.8751 179.7099 -60.9551 60.0575 157.533 4.9325 -11.2133 -163.8138 -157.7641 86.2433 -41.9495 11.8309 -104.1617 127.6455 -102.9231 10.6536 130.2386 47.4744 161.0511 -79.3639 -9.3723 105.848 -124.006 102.1643 -142.6155 -12.4695 -122.7812 -7.5609 122.585 101.0687 -34.5637 -25.6235 -161.2558 -161.4056 62.9621 -175.2052 1.5135 7.4683 -175.813 -144.4498 -9.2288 38.151 173.3719 177.1242 0.4057 -3.1593 -179.8778 101.9612 -2.3396 -78.338 177.3613 142.2458 -37.4407 -41.6118 138.7017 24.4501 -117.1674 148.9312 7.3136 179.8728 0.8148 -0.4399 -179.4979 179.3347 0.0421 -0.3506 -179.6433 0.8315 -179.6584 179.8734 -0.6165 0.7601 -179.6895 -179.9562 -0.4059 -0.4278 179.5888 -179.9339 0.0827 -0.3741 179.6092 -179.9208 0.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00387 0.00673 0.00759 0.00995 0.01178 0.01365 0.01545 0.01662 0.01711 0.01904 0.01992 0.02091 0.02124 0.02153 0.02155 0.02157 0.02164 0.02167 0.02175 0.02414 0.02968 0.03393 0.03978 0.04761 0.04959 0.05573 0.06492 0.06710 0.06972 0.07937 0.09193 0.10142 0.10443 0.10552 0.10619 0.15781 0.15877 0.15994 0.16000 0.16001 0.16001 0.16010 0.16014 0.16052 0.19553 0.21364 0.21751 0.21938 0.22007 0.23445 0.24485 0.24614 0.24879 0.24895 0.24941 0.25047 0.25117 0.25353 0.25573 0.26160 0.27414 0.28717 0.32148 0.32853 0.33094 0.33263 0.33922 0.34349 0.34392 0.34587 0.34671 0.34672 0.34689 0.35152 0.35200 0.37086 0.39781 0.40573 0.41244 0.41839 0.42127 0.43712 0.44195 0.45662 0.46037 0.46494 0.46756 0.48311 0.49060 0.58844 0.63546 0.65936 0.95397 0.98229 1.08069 1 2 0.00046174 0.00000010 0.00000762 0.00000762 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 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 2.27582 2.51623 2.79547 2.69064 2.06832 2.07585 2.07600 2.53551 2.85041 2.85890 2.06217 1.92901 2.07585 2.95765 2.73200 2.07666 2.07636 2.64559 2.27678 2.60597 2.64224 2.27308 2.61283 2.68367 2.63834 2.64110 2.64090 2.63266 2.05853 2.63305 2.05843 2.63607 2.06202 2.63589 2.06202 2.06183 2.16666 2.15847 1.95806 2.02460 1.85623 1.93066 1.92971 1.92262 1.92259 1.90192 2.33662 2.27262 1.67282 1.61555 2.34553 2.32092 1.99710 1.51784 2.03884 1.98683 1.85175 2.06458 1.47446 2.00185 2.03479 1.97524 2.01951 1.92372 2.22792 1.83923 2.21584 2.22794 1.83653 2.21868 1.93059 2.17544 2.17715 2.03894 2.01897 1.89819 2.11764 2.06954 1.89908 2.08819 2.09085 2.10414 2.08428 2.09348 2.10539 2.08394 2.09352 2.10568 2.10222 2.08323 2.09771 2.10247 2.08299 2.09770 2.08921 2.09690 2.09708 0.00367 -3.13800 -3.07668 0.00118 0.06499 -3.14034 -3.13691 -1.04928 1.05920 3.03952 -0.05281 -0.05316 3.13769 -3.04386 1.26714 -1.01858 0.05157 -1.92061 2.07685 -1.95366 0.05104 2.15125 1.13982 -3.13867 -1.03846 -0.04556 1.95345 -2.08589 1.96893 -2.31524 -0.07140 -2.12218 -0.12317 2.12067 2.88020 -0.96671 0.63025 3.06653 -1.62600 0.81027 3.07752 -0.06836 -0.04398 3.09332 2.64474 0.14843 -0.47695 -2.97325 3.05529 -0.08201 -0.07689 3.06900 2.49282 0.16808 -0.63943 -2.96417 2.45287 -0.68718 -0.69361 2.44952 1.22813 -2.53831 -2.71994 -0.20320 3.13664 0.00383 -0.00650 -3.13932 3.13334 0.00181 -0.00670 -3.13822 0.01331 -3.13631 -3.13712 -0.00355 0.01326 -3.13574 -3.13847 -0.00429 -0.00686 3.13445 -3.14036 0.00095 -0.00656 3.13531 -3.14068 0.00120 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00000 0.00002 -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 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 -0.00000 0.00000 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0.00016 0.00018 0.00009 0.00018 0.00021 0.00005 0.00014 0.00016 -0.00066 -0.00015 -0.00068 -0.00017 -0.00065 -0.00014 0.00027 0.00034 0.00015 0.00022 0.00039 -0.00012 0.00027 -0.00024 -0.00000 -0.00006 -0.00012 -0.00019 0.00008 0.00004 -0.00004 -0.00008 -0.00045 -0.00031 -0.00037 -0.00023 -0.00047 0.00000 -0.00043 0.00005 0.00013 0.00008 -0.00001 -0.00007 -0.00014 -0.00008 -0.00000 0.00007 0.00001 -0.00002 0.00007 0.00003 0.00001 0.00003 -0.00006 -0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00002 2.27582 2.51623 2.79546 2.69065 2.06832 2.07585 2.07600 2.53553 2.85042 2.85891 2.06216 1.92901 2.07585 2.95760 2.73206 2.07665 2.07636 2.64556 2.27676 2.60601 2.64227 2.27308 2.61281 2.68367 2.63837 2.64108 2.64089 2.63266 2.05854 2.63304 2.05844 2.63607 2.06202 2.63589 2.06202 2.06184 2.16666 2.15845 1.95807 2.02460 1.85624 1.93065 1.92972 1.92263 1.92257 1.90192 2.33662 2.27262 1.67282 1.61553 2.34552 2.32094 1.99711 1.51786 2.03886 1.98683 1.85175 2.06454 1.47447 2.00192 2.03469 1.97535 2.01942 1.92372 2.22794 1.83918 2.21587 2.22792 1.83651 2.21871 1.93065 2.17538 2.17715 2.03897 2.01899 1.89817 2.11775 2.06970 1.89912 2.08821 2.09080 2.10418 2.08425 2.09346 2.10543 2.08393 2.09350 2.10571 2.10221 2.08325 2.09770 2.10245 2.08301 2.09770 2.08924 2.09688 2.09707 0.00358 -3.13815 -3.07688 0.00093 0.06484 -3.14053 -3.13650 -1.04885 1.05963 3.03957 -0.05270 -0.05308 3.13783 -3.04390 1.26696 -1.01874 0.05150 -1.92083 2.07665 -1.95374 0.05096 2.15114 1.13967 -3.13881 -1.03863 -0.04549 1.95361 -2.08571 1.96902 -2.31506 -0.07120 -2.12214 -0.12303 2.12083 2.87954 -0.96686 0.62957 3.06636 -1.62665 0.81014 3.07780 -0.06802 -0.04382 3.09354 2.64513 0.14831 -0.47668 -2.97350 3.05529 -0.08207 -0.07701 3.06881 2.49290 0.16812 -0.63947 -2.96425 2.45243 -0.68749 -0.69398 2.44929 1.22766 -2.53831 -2.72036 -0.20315 3.13677 0.00390 -0.00651 -3.13938 3.13320 0.00174 -0.00670 -3.13816 0.01332 -3.13633 -3.13705 -0.00352 0.01327 -3.13571 -3.13853 -0.00432 -0.00686 3.13443 -3.14033 0.00096 -0.00658 3.13532 -3.14072 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001595 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.343450e-08 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 3 4 4 4 8 8 9 9 10 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 11 16 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2043 1.3315 1.4793 1.4238 1.0945 1.0985 1.0986 1.3417 1.5084 1.5129 1.0913 1.0208 1.0985 1.5651 1.4457 1.0989 1.0988 1.4 1.2048 1.379 1.3982 1.2029 1.3827 1.4201 1.3961 1.3976 1.3975 1.3931 1.0893 1.3933 1.0893 1.3949 1.0912 1.3949 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.1403 123.6712 112.1885 116.0008 106.3544 110.6184 110.5644 110.1581 110.1563 108.972 133.8785 130.2118 95.8454 92.5641 134.3892 132.9788 114.4253 86.9656 116.8169 113.8369 106.0976 118.2919 84.4802 114.6974 116.5847 113.1727 115.7096 110.2208 127.6504 105.3802 126.9584 127.6515 105.2252 127.1208 110.6149 124.6434 124.7412 116.8225 115.6785 108.7581 121.332 118.5758 108.8092 119.6447 119.7968 120.5585 119.4203 119.9477 120.6301 119.401 119.9501 120.6464 120.4482 119.3605 120.1897 120.4625 119.3466 120.1895 119.703 120.1433 120.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 8 8 8 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 11 16 11 16 11 14 15 11 14 15 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 0.2102 -179.794 -176.2808 0.0676 3.7235 -179.9282 -179.7316 -60.1192 60.6879 174.1517 -3.026 -3.0458 179.7765 -174.4001 72.602 -58.3603 2.9548 -110.0431 118.9947 -111.9362 2.9241 123.2574 65.3071 -179.8325 -59.4992 -2.6103 111.9244 -119.513 112.8116 -132.6536 -4.091 -121.592 -7.0572 121.5054 165.0232 -55.3887 36.1109 175.6991 -93.1628 46.4253 176.3291 -3.9168 -2.5196 177.2344 151.5323 8.5044 -27.327 -170.3549 175.0552 -4.6986 -4.4056 175.8406 142.8281 9.6304 -36.6365 -169.8342 140.5394 -39.3725 -39.7408 140.3474 70.3668 -145.4346 -155.8408 -11.6423 179.7163 0.2192 -0.3726 -179.8696 179.527 0.104 -0.384 -179.807 0.7629 -179.6971 -179.7436 -0.2036 0.7599 -179.6649 -179.8212 -0.2459 -0.3932 179.5905 -179.9294 0.0543 -0.3761 179.6402 -179.9477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 0 274.16749999999996 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4.891425 6.194413 6.170733 6.547834 6.701938 2.775717 3.918302 2.662705 4.616056 2.536334 4.592583 4.005113 2.158590 3.412247 1.089274 3.881735 4.307835 2.162230 0.000000 10.675506 11.105056 11.500696 12.831601 13.414950 12.913250 13.311435 9.318186 8.856982 7.127704 7.552904 7.586868 8.157467 7.713164 8.465230 9.391632 5.133623 5.133701 4.206786 5.178525 5.176794 6.342061 6.342106 2.786653 2.419993 2.420261 1.394950 3.410058 1.394853 3.410309 0.000000 10.565178 10.835994 11.463393 12.684760 13.338582 12.582504 13.202795 9.365689 9.142323 7.098667 7.926368 8.211402 8.193846 7.494093 8.554377 9.779885 5.766750 5.057098 4.583174 4.749047 6.121956 6.346963 6.734491 3.396816 2.149926 3.883643 1.091173 2.483194 3.403704 4.972888 2.160415 0.000000 10.904903 11.477525 11.623568 13.021374 13.517996 13.280364 13.453711 9.454083 8.774778 7.486472 7.473321 7.241220 8.381708 8.212971 8.630119 9.171865 5.057031 5.766836 4.584861 6.118329 4.740755 6.741300 6.354273 3.396618 3.883289 2.149963 3.403720 4.972589 1.091175 2.483411 2.160328 4.308791 0.000000 11.747609 12.153040 12.586604 13.914368 14.504274 13.986752 14.385374 10.394450 9.940971 8.203651 8.623737 8.622754 9.209768 8.755828 9.477486 10.472749 6.201692 6.201934 5.297862 6.175633 6.173339 7.427504 7.427484 3.877729 3.408129 3.408442 2.159841 4.311336 2.159865 4.311679 1.091076 2.491561 2.491635 0.000000 1.0629173 0.1197554 0.1150659 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 34 MxSgA2= 34. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 34 MxSgA2= 34. 1 -1.52436276e+00 2.60426407e-01 -1.28573271e+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 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 6 7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 0.053094182 0.000987794 0.014709499 -0.012410169 0.001641565 0.005401593 -0.016535177 -0.004228255 -0.015499993 0.008826274 -0.001395773 -0.003515830 -0.001036625 0.000070072 0.000146132 -0.001834105 -0.001720008 0.001110974 -0.002363918 0.002681144 0.000439493 -0.082793576 -0.013602529 0.022475667 0.034165806 0.043879226 -0.030918015 0.006589214 -0.040188512 -0.004103210 -0.019723069 -0.000637860 -0.029336176 0.002615006 -0.007180514 0.002912352 -0.003282238 0.003828226 0.010730057 0.001581287 0.003042789 -0.003354671 0.001669891 0.000997310 0.001490588 0.003802531 -0.004754453 0.010746953 0.014989767 0.032787952 0.000035874 0.053669798 -0.030160114 -0.026043187 -0.025470714 -0.014353362 0.008148838 -0.014195221 0.021547281 0.004394977 -0.004703728 -0.021667042 -0.000083008 -0.013598138 0.039787315 0.011949120 0.014744998 -0.009776532 0.017319735 0.007924647 -0.002376948 0.000118795 -0.002719773 0.002252441 -0.001909645 -0.001718208 -0.001070200 0.001480889 -0.000540160 -0.000025993 0.000238673 0.000404210 -0.001156015 0.001310827 -0.000116223 -0.000507054 0.000397525 -0.000738830 0.001165699 -0.000810272 -0.000111688 0.000141066 -0.000073402 -0.000066961 -0.000027924 0.000006040 -0.000115223 0.000030725 0.000073621 -0.000003868 -0.000011519 0.000009188 0.082793576 0.016937809 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -1005.33057901033 -1005.33059221952 -0.000013209191 -1005.33059282426 -0.000000604743 -1005.33059287419 -0.000000049928 -1005.33059288981 -0.000000015613 -1005.33059289074 -0.000000000934 -1005.33059289087 -0.000000000130 -1005.33059289088 -0.000000000015 -1005.33059289 8 9.960686310885e+02 -5.512060626911e+03 1.925437604777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763651298 LenY= 14763506457 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT16195.600S 2024-07-10T21:53:31.000 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.281499 -0.250366 -0.331499 0.122495 0.078565 0.071610 0.071093 -0.090532 -0.181905 0.209814 -0.131020 0.119177 0.197122 0.082574 0.082769 0.081305 0.381941 0.330580 -0.385550 -0.264257 -0.292772 -0.110176 -0.261825 0.131737 -0.020409 -0.025040 -0.049436 0.038903 -0.048031 0.037084 -0.019059 0.048755 0.048328 0.046525 -0.00000 -14.82795 -14.82352 -10.70569 -10.70432 -10.68827 -10.61334 -10.60990 -10.60213 -10.57791 -10.57682 -10.56308 -10.56261 -10.56258 -10.56022 -10.56011 -10.55798 -1.22625 -1.22531 -1.17031 -1.13167 -1.12886 -1.05943 -0.99263 -0.95156 -0.93319 -0.85405 -0.83948 -0.83431 -0.77510 -0.75232 -0.74425 -0.72351 -0.68781 -0.67847 -0.66833 -0.63593 -0.62516 -0.60905 -0.59313 -0.58646 -0.57160 -0.56280 -0.56007 -0.55405 -0.53270 -0.52602 -0.52278 -0.51224 -0.50652 -0.49802 -0.48911 -0.47935 -0.47660 -0.46643 -0.45267 -0.43955 -0.42746 -0.42650 -0.41406 -0.41122 -0.40160 -0.38336 -0.37408 -0.37320 -0.35758 -0.35453 -0.33166 -0.31305 -0.29822 -0.29371 -0.01544 0.01413 0.02265 0.05581 0.09500 0.11109 0.11449 0.12301 0.12632 0.13725 0.14839 0.15206 0.15801 0.16258 0.16786 0.17537 0.18600 0.18665 0.19286 0.19847 0.20141 0.20752 0.21898 0.22446 0.23526 0.25929 0.27717 0.28647 0.29734 0.30602 0.31237 0.32548 0.32976 0.33114 0.33629 0.35793 0.36539 0.37577 0.39506 0.39902 0.41266 0.42073 0.44950 0.45197 0.45644 0.47535 0.48603 0.48692 0.48832 0.49587 0.50487 0.51537 0.52292 0.52493 0.53343 0.53642 0.53929 0.54324 0.55963 0.57437 0.58104 0.59139 0.59911 0.60931 0.62066 0.64337 0.64641 0.65363 0.65957 0.67236 0.68174 0.69028 0.69153 0.69555 0.70148 0.70448 0.70818 0.71250 0.71425 0.71773 0.72407 0.72728 0.72808 0.73396 0.73822 0.74398 0.74710 0.75471 0.76478 0.77113 0.77445 0.78252 0.78745 0.79884 0.80994 0.82270 0.83053 0.84970 0.85384 0.86511 0.86962 0.89788 0.90842 0.92599 0.93205 0.95269 0.96076 0.97458 1.00431 1.01921 1.03504 1.05529 1.06274 1.07412 1.08436 1.09898 1.12040 1.12856 1.14533 1.15815 1.16776 1.18506 1.19439 1.20150 1.21979 1.23107 1.25291 1.26067 1.26436 1.27845 1.29386 1.29838 1.30499 1.31102 1.31891 1.32615 1.34236 1.35959 1.36075 1.36935 1.39312 1.41093 1.43631 1.48011 1.49864 1.53865 1.55183 1.56731 1.57144 1.58491 1.58828 1.60488 1.61450 1.63188 1.63794 1.64546 1.68478 1.71339 1.71438 1.73216 1.73612 1.74413 1.75497 1.77092 1.77949 1.78995 1.79107 1.80267 1.80801 1.81353 1.82287 1.82503 1.83052 1.83689 1.84129 1.84458 1.86672 1.87503 1.88651 1.89420 1.90452 1.90900 1.94190 1.94642 1.95535 1.95868 1.97354 1.97724 1.98332 1.99061 2.01416 2.01530 2.02293 2.02828 2.03701 2.04921 2.05863 2.06991 2.07753 2.08521 2.10102 2.13766 2.15284 2.16713 2.17779 2.18479 2.20278 2.22058 2.23507 2.24531 2.26080 2.28153 2.31599 2.31679 2.33339 2.33703 2.34022 2.35148 2.35662 2.37059 2.37882 2.38944 2.42367 2.44633 2.48240 2.48707 2.49829 2.50736 2.51747 2.56374 2.57566 2.59226 2.61173 2.63723 2.64829 2.65036 2.68784 2.69139 2.70353 2.71014 2.73455 2.74210 2.75235 2.75896 2.76273 2.78246 2.79828 2.82120 2.83122 2.84413 2.84831 2.85175 2.87486 2.89048 2.89865 2.90264 2.93837 2.95361 2.96302 2.98107 3.00021 3.01853 3.03924 3.05380 3.11177 3.13258 3.14459 3.20530 3.22884 3.26460 3.27629 3.28175 3.28573 3.29883 3.33043 3.40756 3.49140 3.51210 3.64696 3.68405 3.69163 3.70281 3.72329 3.75819 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.279531 -0.264649 -0.351431 0.122489 0.072908 0.064367 0.064890 -0.154548 -0.049297 0.217452 -0.018583 0.097520 0.171012 0.064904 0.078095 0.052247 0.383257 0.326347 -0.388288 -0.265948 -0.276401 -0.135666 -0.286606 0.136344 -0.023197 -0.022199 -0.050540 0.040736 -0.050331 0.040348 -0.018537 0.048709 0.048526 0.046537 -0.00000 -1.18331901e+00 9.69588165e-02 -1.04776377e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0077 0.2464 -2.6631 4.0248 -94.5043 -129.2970 -120.7837 3.9571 15.2646 -3.1723 20.3574 -14.4353 -5.9220 3.9571 15.2646 -3.1723 -94.4535 22.6884 -25.7163 -47.3475 -2.9749 -45.4875 1.7750 3.7936 3.6240 -32.6964 -8279.6636 -983.5400 -522.9077 221.5833 504.0328 9.9938 5.2870 165.7149 36.3109 -1835.8054 -1971.9214 -217.2531 -69.6536 41.6957 -29.5477 0 -1005.3305929 6.664E-9 1.18E-5 15.1352045,-10.73231,-4.4028944,2.9420379,11.3488736,-2.3585405 C01 [X(C14H13N3O4)] -1.183319 0.0969588 -1.0477638 -0.000001479 0.000000131 -0.000005512 0.000003116 0.000001647 0.000001306 0.000003213 0.000011273 -0.000000396 -0.000001983 -0.000004349 -0.000001870 -0.000000387 0.000001354 -0.000000152 -0.000000407 0.000003692 0.000001441 -0.000002403 0.000003712 -0.000002832 -0.000005982 -0.000000088 0.000014085 0.000006541 0.000006660 -0.000019752 -0.000000474 -0.000001764 0.000003701 -0.000031664 0.000021641 0.000012706 -0.000003112 0.000001581 0.000001877 0.000018892 -0.000013271 -0.000013062 -0.000004668 0.000005563 0.000006335 -0.000002986 0.000007224 -0.000006081 -0.000001907 0.000002847 0.000003435 0.000064363 0.000029846 0.000021531 -0.000022599 -0.000015456 -0.000025199 -0.000018180 0.000026991 0.000006629 0.000004255 -0.000003720 0.000005232 -0.000005366 -0.000019503 -0.000010454 0.000018064 -0.000017453 0.000000700 -0.000013488 -0.000029696 -0.000004200 0.000011069 -0.000009682 0.000004779 -0.000004877 0.000000360 -0.000000725 0.000000178 -0.000004206 -0.000002716 0.000001515 0.000000112 0.000001522 -0.000003125 0.000000994 0.000002722 -0.000000902 0.000001764 -0.000001716 -0.000001569 -0.000000678 0.000000408 -0.000005418 -0.000002987 0.000002353 -0.000000428 -0.000000040 0.000001629 0.000001922 -0.000002422 0.000001406 0.000000277 -0.000002077 0.000000873 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6198,-.1274,.6627;-4.9611,-.3051,1.8038;-5.4159,-.2987,-.3908;-6.7475,-.7145,-.1058;-7.2539,-.81,-1.0714;-6.7475,-1.6796,.4188;-7.2593,.0311,.5179;-3.2613,.3082,.2713;-2.6871,.6238,-.8995;-.7054,-1.4923,-1.2634;-1.403,1.0609,-.2295;-1.2024,2.1391,-.2916;-2.0542,.6154,1.1221;-1.5694,-.2652,1.5662;-2.1728,1.4048,1.8771;-3.0209,.6221,-1.9385;1.0528,.9179,-.3467;1.1999,-1.373,-.4997;1.9101,-.1874,-.2882;1.6422,-2.4875,-.5952;1.328,2.074,-.1485;-.126,-.9911,-.5888;-.1884,.4021,-.6549;3.3085,-.1128,-.0523;3.9241,-1.0673,.7621;4.0571,.914,-.634;5.2972,-.9932,.9855;3.3314,-1.8647,1.2087;5.4269,.9851,-.389;3.5667,1.6545,-1.2645;6.0517,.0326,.416;5.7776,-1.7418,1.6175;6.0096,1.7904,-.8391;7.1257,.0898,.5998; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 RM062X def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 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 0 274.16749999999996 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6198,-.1274,.6627;-4.9611,-.3051,1.8038;-5.4159,-.2987,-.3908;-6.7475,-.7145,-.1058;-7.2539,-.81,-1.0714;-6.7475,-1.6796,.4188;-7.2593,.0311,.5179;-3.2613,.3082,.2713;-2.6871,.6238,-.8995;-.7054,-1.4923,-1.2634;-1.403,1.0609,-.2295;-1.2024,2.1391,-.2916;-2.0542,.6153,1.1221;-1.5694,-.2652,1.5662;-2.1728,1.4048,1.8771;-3.0209,.6221,-1.9385;1.0528,.9179,-.3467;1.1999,-1.373,-.4997;1.9101,-.1874,-.2882;1.6422,-2.4875,-.5952;1.328,2.074,-.1485;-.126,-.9911,-.5888;-.1884,.4021,-.6549;3.3085,-.1128,-.0523;3.9241,-1.0673,.7621;4.0571,.914,-.634;5.2972,-.9932,.9855;3.3314,-1.8647,1.2087;5.4269,.9851,-.389;3.5667,1.6545,-1.2645;6.0517,.0326,.416;5.7776,-1.7418,1.6175;6.0096,1.7904,-.8391;7.1257,.0898,.5998; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "ene_P.chk" Berny optimization. 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 3 4 4 4 8 8 9 9 10 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 11 16 22 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2043 1.3315 1.4793 1.4238 1.0945 1.0985 1.0986 1.3417 1.5084 1.5129 1.0913 1.0208 1.0985 1.5651 1.4457 1.0989 1.0988 1.4 1.2048 1.379 1.3982 1.2029 1.3827 1.4201 1.3961 1.3976 1.3975 1.3931 1.0893 1.3933 1.0893 1.3949 1.0912 1.3949 1.0912 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 10 10 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.1403 123.6712 112.1885 116.0008 106.3544 110.6184 110.5644 110.1581 110.1563 108.972 133.8785 130.2118 95.8454 92.5641 134.3892 132.9788 114.4253 86.9656 116.8169 113.8369 106.0976 118.2919 84.4802 114.6974 116.5847 113.1727 115.7096 110.2208 127.6504 105.3802 126.9584 127.6515 105.2252 127.1208 110.6149 124.6434 124.7412 116.8225 115.6785 108.7581 121.332 118.5758 108.8092 119.6447 119.7968 120.5585 119.4203 119.9477 120.6301 119.401 119.9501 120.6464 120.4482 119.3605 120.1897 120.4625 119.3466 120.1895 119.703 120.1433 120.1537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 8 8 8 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 10 10 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 11 16 11 16 11 14 15 11 14 15 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 10 23 10 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 0.2102 -179.794 -176.2808 0.0676 3.7235 -179.9282 -179.7316 -60.1192 60.6879 174.1517 -3.026 -3.0458 179.7765 -174.4001 72.602 -58.3603 2.9548 -110.0431 118.9947 -111.9362 2.9241 123.2574 65.3071 -179.8325 -59.4992 -2.6103 111.9244 -119.513 112.8116 -132.6536 -4.091 -121.592 -7.0572 121.5054 165.0232 -55.3887 36.1109 175.6991 -93.1628 46.4253 176.3291 -3.9168 -2.5196 177.2344 151.5323 8.5044 -27.327 -170.3549 175.0552 -4.6986 -4.4056 175.8406 142.8281 9.6304 -36.6365 -169.8342 140.5394 -39.3725 -39.7408 140.3474 70.3668 -145.4346 -155.8408 -11.6423 179.7163 0.2192 -0.3726 -179.8696 179.527 0.104 -0.384 -179.807 0.7629 -179.6971 -179.7436 -0.2036 0.7599 -179.6649 -179.8212 -0.2459 -0.3932 179.5905 -179.9294 0.0543 -0.3761 179.6402 -179.9477 0.0685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00306 0.00330 0.00375 0.00499 0.00697 0.00740 0.00814 0.00896 0.00968 0.01066 0.01750 0.01816 0.01855 0.01951 0.02089 0.02173 0.02425 0.02508 0.02621 0.02824 0.03041 0.03069 0.03135 0.03455 0.03689 0.04216 0.04930 0.05184 0.05498 0.06147 0.06630 0.07614 0.08095 0.08318 0.08736 0.09470 0.10056 0.10475 0.10739 0.11008 0.11293 0.11945 0.12241 0.13288 0.15974 0.17506 0.18662 0.18746 0.18838 0.19009 0.19140 0.19844 0.20172 0.20610 0.21021 0.23636 0.24632 0.24758 0.25748 0.26509 0.27145 0.27711 0.29669 0.31280 0.32580 0.34456 0.34581 0.34850 0.34977 0.34981 0.35315 0.35931 0.36590 0.36664 0.36838 0.36998 0.37065 0.37335 0.37470 0.37908 0.39649 0.39765 0.41456 0.42599 0.43997 0.45222 0.45971 0.48033 0.49667 0.49845 0.51377 0.53774 0.54865 0.91542 0.93437 0.94918 Angle between quadratic step and forces= 73.58 degrees. 1 2 0.00038132 0.00000012 0.00000006 0.00000000 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 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 2.27582 2.51623 2.79547 2.69064 2.06832 2.07585 2.07600 2.53551 2.85041 2.85890 2.06217 1.92901 2.07585 2.95765 2.73200 2.07666 2.07636 2.64559 2.27678 2.60597 2.64224 2.27308 2.61283 2.68367 2.63834 2.64110 2.64090 2.63266 2.05853 2.63305 2.05843 2.63607 2.06202 2.63589 2.06202 2.06183 2.16666 2.15847 1.95806 2.02460 1.85623 1.93066 1.92971 1.92262 1.92259 1.90192 2.33662 2.27262 1.67282 1.61555 2.34553 2.32092 1.99710 1.51784 2.03884 1.98683 1.85175 2.06458 1.47446 2.00185 2.03479 1.97524 2.01951 1.92372 2.22792 1.83923 2.21584 2.22794 1.83653 2.21868 1.93059 2.17544 2.17715 2.03894 2.01897 1.89819 2.11764 2.06954 1.89908 2.08819 2.09085 2.10414 2.08428 2.09348 2.10539 2.08394 2.09352 2.10568 2.10222 2.08323 2.09771 2.10247 2.08299 2.09770 2.08921 2.09690 2.09708 0.00367 -3.13800 -3.07668 0.00118 0.06499 -3.14034 -3.13691 -1.04928 1.05920 3.03952 -0.05281 -0.05316 3.13769 -3.04386 1.26714 -1.01858 0.05157 -1.92061 2.07685 -1.95366 0.05104 2.15125 1.13982 -3.13867 -1.03846 -0.04556 1.95345 -2.08589 1.96893 -2.31524 -0.07140 -2.12218 -0.12317 2.12067 2.88020 -0.96671 0.63025 3.06653 -1.62600 0.81027 3.07752 -0.06836 -0.04398 3.09332 2.64474 0.14843 -0.47695 -2.97325 3.05529 -0.08201 -0.07689 3.06900 2.49282 0.16808 -0.63943 -2.96417 2.45287 -0.68718 -0.69361 2.44952 1.22813 -2.53831 -2.71994 -0.20320 3.13664 0.00383 -0.00650 -3.13932 3.13334 0.00181 -0.00670 -3.13822 0.01331 -3.13631 -3.13712 -0.00355 0.01326 -3.13574 -3.13847 -0.00429 -0.00686 3.13445 -3.14036 0.00095 -0.00656 3.13531 -3.14068 0.00120 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00000 0.00002 -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 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 -0.00000 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 0.00000 -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 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00008 -0.00001 0.00001 -0.00009 -0.00002 0.00011 0.00007 0.00000 -0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00014 -0.00017 0.00020 -0.00016 -0.00001 0.00006 -0.00004 -0.00001 -0.00005 -0.00003 0.00008 0.00006 -0.00005 -0.00001 0.00010 0.00005 0.00002 0.00001 0.00011 -0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00024 -0.00031 -0.00026 -0.00025 -0.00020 -0.00019 0.00102 0.00106 0.00105 0.00014 0.00022 0.00013 0.00021 -0.00013 -0.00038 -0.00034 -0.00013 -0.00037 -0.00033 -0.00015 -0.00013 -0.00016 -0.00023 -0.00021 -0.00024 0.00011 0.00029 0.00032 0.00015 0.00033 0.00036 0.00010 0.00028 0.00031 -0.00042 -0.00024 -0.00044 -0.00026 -0.00041 -0.00023 0.00024 0.00025 0.00016 0.00017 0.00011 -0.00010 0.00002 -0.00018 -0.00004 -0.00005 -0.00016 -0.00017 0.00029 0.00010 0.00017 -0.00002 -0.00051 -0.00038 -0.00049 -0.00036 -0.00038 -0.00022 -0.00016 -0.00000 0.00014 0.00007 0.00001 -0.00006 -0.00016 -0.00008 -0.00002 0.00005 0.00001 -0.00003 0.00008 0.00005 0.00002 0.00004 -0.00006 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00008 -0.00001 0.00001 -0.00009 -0.00002 0.00011 0.00007 0.00000 -0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 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2.10244 2.08303 2.09770 2.08924 2.09688 2.09706 0.00343 -3.13830 -3.07694 0.00093 0.06479 -3.14053 -3.13589 -1.04822 1.06026 3.03966 -0.05259 -0.05303 3.13791 -3.04399 1.26677 -1.01892 0.05144 -1.92099 2.07652 -1.95381 0.05091 2.15109 1.13959 -3.13888 -1.03870 -0.04545 1.95374 -2.08557 1.96908 -2.31492 -0.07104 -2.12208 -0.12290 2.12098 2.87978 -0.96695 0.62981 3.06627 -1.62640 0.81005 3.07777 -0.06811 -0.04382 3.09350 2.64484 0.14833 -0.47692 -2.97344 3.05525 -0.08206 -0.07705 3.06883 2.49311 0.16818 -0.63926 -2.96419 2.45237 -0.68756 -0.69410 2.44916 1.22776 -2.53853 -2.72010 -0.20320 3.13678 0.00389 -0.00649 -3.13938 3.13318 0.00173 -0.00673 -3.13818 0.01332 -3.13633 -3.13703 -0.00350 0.01328 -3.13570 -3.13853 -0.00432 -0.00688 3.13443 -3.14034 0.00096 -0.00656 3.13532 -3.14070 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001866 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.235830e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.204312 0.000000 1.331534 2.241267 0.000000 2.337201 2.646773 1.423828 0.000000 3.226697 3.711959 2.025548 1.094507 0.000000 2.645059 2.645544 2.082189 1.098491 1.798134 0.000000 2.648295 2.654868 2.081589 1.098572 1.798181 1.788351 0.000000 1.479298 2.369420 2.334324 3.652641 4.358222 4.015852 4.015234 0.000000 2.596164 3.652726 2.925123 4.348355 4.789693 4.850889 4.823525 1.341736 0.000000 4.571128 5.378555 4.937077 6.200994 6.586745 6.274747 6.960487 3.482810 2.921884 0.000000 3.543381 4.319810 4.240025 5.633023 6.200143 6.041080 5.993010 2.066550 1.512862 2.841516 0.000000 4.210173 4.948993 4.868881 6.238996 6.776813 6.770170 6.464151 2.812096 2.206767 3.791927 1.098493 0.000000 2.710108 3.124414 3.798055 5.030212 5.820616 5.271493 5.272538 1.508375 2.118414 3.457245 1.565122 2.246314 0.000000 3.184342 3.400261 4.315829 5.459866 6.290238 5.489094 5.793274 2.206352 2.849459 3.203011 2.238493 3.060508 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0.000000 8.834829 9.421150 9.553414 10.939424 11.449998 11.161356 11.409172 7.399043 6.755654 5.372900 5.477046 5.411216 6.365682 6.155434 6.734885 7.203128 3.018014 3.662333 2.437672 4.171755 3.004883 4.596743 4.276340 1.397505 2.427421 0.000000 9.959911 10.313881 10.823417 12.097247 12.719828 12.077574 12.606920 8.686272 8.361607 6.429456 7.112517 7.327178 7.526589 6.929460 7.895958 8.963771 4.841648 4.374745 3.707297 4.253299 5.142783 5.647094 5.893185 2.409771 1.393142 2.792480 0.000000 8.157010 8.458832 9.029108 10.229099 10.879278 10.111493 10.781196 7.004520 6.845354 4.748211 5.748182 6.231922 5.929828 5.167575 6.436794 7.512650 3.918387 2.775553 2.659740 2.548572 4.622677 3.993459 4.582603 2.158702 1.089330 3.412267 2.161918 0.000000 10.162658 10.695085 10.918548 12.295754 12.825404 12.488823 12.754388 8.739530 8.138062 6.671385 6.832201 6.729777 7.641210 7.371223 7.941509 8.596397 4.374826 4.841620 3.708478 5.140567 4.247904 5.897485 5.651780 2.409624 2.792125 1.393349 2.412416 3.881435 0.000000 8.596924 9.272458 9.233904 10.645994 11.099355 10.969640 11.091248 7.126894 6.348614 5.305947 5.110897 4.891425 6.194413 6.170733 6.547834 6.701938 2.775717 3.918302 2.662705 4.616056 2.536334 4.592583 4.005113 2.158590 3.412247 1.089274 3.881735 4.307835 2.162230 0.000000 10.675506 11.105056 11.500696 12.831601 13.414950 12.913250 13.311435 9.318186 8.856982 7.127704 7.552904 7.586868 8.157467 7.713164 8.465230 9.391632 5.133623 5.133701 4.206786 5.178525 5.176794 6.342061 6.342106 2.786653 2.419993 2.420261 1.394950 3.410058 1.394853 3.410309 0.000000 10.565178 10.835994 11.463393 12.684760 13.338582 12.582504 13.202795 9.365689 9.142323 7.098667 7.926368 8.211402 8.193846 7.494093 8.554377 9.779885 5.766750 5.057098 4.583174 4.749047 6.121956 6.346963 6.734491 3.396816 2.149926 3.883643 1.091173 2.483194 3.403704 4.972888 2.160415 0.000000 10.904903 11.477525 11.623568 13.021374 13.517996 13.280364 13.453711 9.454083 8.774778 7.486472 7.473321 7.241220 8.381708 8.212971 8.630119 9.171865 5.057031 5.766836 4.584861 6.118329 4.740755 6.741300 6.354273 3.396618 3.883289 2.149963 3.403720 4.972589 1.091175 2.483411 2.160328 4.308791 0.000000 11.747609 12.153040 12.586604 13.914368 14.504274 13.986752 14.385374 10.394450 9.940971 8.203651 8.623737 8.622754 9.209768 8.755828 9.477486 10.472749 6.201692 6.201934 5.297862 6.175633 6.173339 7.427504 7.427484 3.877729 3.408129 3.408442 2.159841 4.311336 2.159865 4.311679 1.091076 2.491561 2.491635 0.000000 1.0629173 0.1197554 0.1150659 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1005.33059289089 -1005.33059289 1 9.960686295710e+02 -5.512060618515e+03 1.925437597898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763651298 LenY= 14763506457 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2115574290. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.20D+02 4.34D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.15D+01 6.50D-01. 102 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 2.38D-01 5.39D-02. 102 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.77D-03 5.14D-03. 102 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.72D-05 2.82D-04. 102 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 7.21D-08 2.64D-05. 75 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.14D-10 1.19D-06. 11 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 6.02D-13 6.31D-08. 3 vectors produced by pass 8 Test12= 2.13D-14 1.00D-09 XBig12= 1.59D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 701 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.441 13.338 189.171 6.696 -25.524 166.596 237.623 11.230 202.316 2.796 -25.171 179.632 (Enter /home/kwy/g16/l716.exe) PT5820.900S 2024-07-10T21:59:36.000 -14.82795 -14.82352 -10.70569 -10.70432 -10.68827 -10.61334 -10.60990 -10.60213 -10.57791 -10.57682 -10.56308 -10.56261 -10.56258 -10.56022 -10.56011 -10.55798 -1.22625 -1.22531 -1.17031 -1.13167 -1.12886 -1.05943 -0.99263 -0.95156 -0.93319 -0.85405 -0.83948 -0.83431 -0.77510 -0.75232 -0.74425 -0.72351 -0.68781 -0.67847 -0.66833 -0.63593 -0.62516 -0.60905 -0.59313 -0.58646 -0.57160 -0.56280 -0.56007 -0.55405 -0.53270 -0.52602 -0.52278 -0.51224 -0.50652 -0.49802 -0.48911 -0.47935 -0.47660 -0.46643 -0.45267 -0.43955 -0.42746 -0.42650 -0.41406 -0.41122 -0.40160 -0.38336 -0.37408 -0.37320 -0.35758 -0.35453 -0.33166 -0.31305 -0.29822 -0.29371 -0.01544 0.01413 0.02265 0.05581 0.09500 0.11109 0.11449 0.12301 0.12632 0.13725 0.14839 0.15206 0.15801 0.16258 0.16786 0.17537 0.18600 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3.20530 3.22884 3.26460 3.27629 3.28175 3.28573 3.29883 3.33043 3.40756 3.49140 3.51210 3.64696 3.68405 3.69163 3.70281 3.72329 3.75819 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 0.279531 -0.264649 -0.351431 0.122489 0.072908 0.064367 0.064890 -0.154548 -0.049298 0.217452 -0.018582 0.097520 0.171012 0.064904 0.078095 0.052247 0.383256 0.326347 -0.388289 -0.265948 -0.276400 -0.135666 -0.286606 0.136344 -0.023197 -0.022198 -0.050540 0.040736 -0.050331 0.040348 -0.018537 0.048709 0.048526 0.046537 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 17 18 19 20 21 22 23 24 25 26 27 29 31 C O O C C C C C C C N O O N N C C C C C C 0.279531 -0.264649 -0.351431 0.324655 -0.154548 0.002949 0.078937 0.314012 0.383256 0.326347 -0.388289 -0.265948 -0.276400 0.081786 -0.286606 0.136344 0.017539 0.018150 -0.001831 -0.001805 0.028000 0.00000 -1.18331837e+00 9.69588312e-02 -1.04776127e+00 2.85441112e+02 1.33380807e+01 1.89170983e+02 6.69576135e+00 -2.55240078e+01 1.66595629e+02 -7.0132 -2.4966 -0.0005 0.0005 0.0008 8.2881 19.2563 32.6773 44.2299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4906 32.6636 44.2194 61.9147 79.4025 98.3617 110.2794 120.5875 134.2870 167.1688 179.8148 207.1918 239.3425 276.1464 288.8585 314.6535 331.7202 372.1577 393.1807 416.0726 424.0583 470.6303 490.9863 531.9821 540.9491 555.4265 622.0438 630.7674 673.1990 717.8906 725.7793 741.2411 765.0456 775.6342 794.0103 810.4063 823.2851 856.3010 868.0486 908.6412 953.8920 958.0509 971.8815 990.1217 1014.3086 1019.0182 1026.5966 1046.4360 1051.2680 1059.4763 1091.8686 1103.9568 1115.7313 1152.1727 1176.7345 1177.5385 1179.8110 1183.4531 1192.0287 1201.1499 1221.7845 1258.2853 1284.8102 1319.8217 1326.6775 1333.3633 1360.5024 1392.2331 1404.0691 1429.9533 1461.9233 1462.9302 1470.0597 1481.2610 1487.0719 1498.2601 1552.7449 1682.6782 1696.8736 1733.1890 1870.9577 1883.3838 1931.6577 3081.2681 3099.0742 3146.7702 3169.4994 3176.7482 3216.5052 3219.4851 3228.3251 3237.2657 3249.6079 3252.5452 3255.8443 3567.1902 5.9726 5.2679 6.0363 4.4987 5.6787 5.6826 4.4236 3.5599 3.5286 1.2412 6.2636 6.6238 5.9488 5.3014 5.1440 5.2104 4.9032 2.9356 4.8173 5.2692 2.8749 7.7861 2.4044 3.1066 2.6326 3.1100 4.9869 3.6011 6.2047 2.8585 2.4844 6.5190 5.2936 4.5133 4.8479 3.1605 4.9176 2.7179 1.2519 1.3706 2.5821 2.0255 2.9994 2.0654 4.5718 1.3755 2.4266 1.3451 4.7846 2.1750 2.1897 1.4139 1.4558 1.0901 1.3114 1.4404 1.4069 1.5782 2.4677 2.1554 1.6924 3.0136 3.1653 3.5566 3.6728 1.4706 5.7103 2.0172 2.7968 1.2801 2.6284 1.0404 1.0680 4.5155 1.5611 2.7172 3.3111 6.9902 6.6431 8.2180 12.4432 12.2376 12.3228 1.0323 1.0599 1.0873 1.1114 1.1087 1.1085 1.0878 1.0930 1.0985 1.1039 1.0969 1.0963 1.0805 0.0012 0.0033 0.0070 0.0102 0.0211 0.0324 0.0317 0.0305 0.0375 0.0204 0.1193 0.1675 0.2008 0.2382 0.2529 0.3039 0.3179 0.2396 0.4388 0.5374 0.3046 1.0161 0.3415 0.5180 0.4539 0.5653 1.1369 0.8442 1.6568 0.8680 0.7710 2.1103 1.8255 1.5998 1.8008 1.2230 1.9638 1.1742 0.5558 0.6667 1.3843 1.0954 1.6692 1.1930 2.7712 0.8416 1.5068 0.8678 3.1154 1.4385 1.5381 1.0153 1.0678 0.8526 1.0699 1.1767 1.1539 1.3023 2.0659 1.8322 1.4885 2.8113 3.0785 3.6502 3.8087 1.5404 6.2274 2.3036 3.2485 1.5422 3.3097 1.3119 1.3599 5.8374 2.0340 3.5937 4.7035 11.6611 11.2698 14.5447 25.6631 25.5756 27.0907 5.7743 5.9974 6.3437 6.5780 6.5921 6.7568 6.6432 6.7113 6.7825 6.8685 6.8367 6.8469 8.1005 0.0600 0.1168 1.6266 1.8214 2.2660 1.3886 4.4365 2.7168 12.5384 0.4127 6.3027 0.3726 6.1179 0.9110 0.7587 58.6906 7.9073 6.3707 4.8324 14.5989 1.8083 3.2935 91.1399 26.8960 234.1571 40.1287 2.9913 4.4695 5.1685 15.0469 60.2222 59.1330 92.6439 21.9483 12.9941 84.6202 28.6393 12.0852 0.0131 25.4401 4.0056 8.5341 15.7131 33.1105 0.4362 0.1975 5.3347 0.2899 7.9171 14.4432 2.4547 11.0138 16.4664 1.3380 42.9827 38.5493 21.9725 19.6761 48.8392 21.8672 19.3280 97.4218 257.6703 262.4862 160.3610 2.8661 3.7524 148.4193 205.4200 14.5667 12.4300 17.7761 75.2814 923.7576 17.7336 14.7888 323.5101 3.8506 25.9472 52.6536 1292.4312 441.6032 214.0579 29.0356 9.2962 4.4981 4.9179 16.1383 8.4286 0.0308 6.4481 7.2522 0.2082 0.3450 0.3428 192.9062 0.08 -0.01 0.06 0.14 0.01 0.09 0.03 -0.08 0.11 0.07 -0.13 0.19 0.02 -0.18 0.22 0.14 -0.11 0.22 0.07 -0.13 0.19 0.05 0.02 -0.02 -0.02 0.01 -0.05 -0.01 0.07 -0.20 0.00 0.05 -0.12 -0.01 0.06 -0.15 0.08 0.07 -0.08 0.12 0.10 -0.08 0.09 0.09 -0.09 -0.07 -0.02 -0.03 -0.01 0.03 -0.10 -0.03 0.03 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