Gaussian 16 GINC-EXP-4-36 SEFOFDAU [6+4] or [2+4} theyproposed ts guess ES64L-G16RevC.01 15-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 35 35 201 (5D, 7F) def2SVP 66 66 C1[X(C8H15N)] C1[X(C8H15N)] RM062X def2SVP FOpt # opt freq m062x scrf=(smd,solvent=water) def2svp 110.0923 0 1 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=1_neutral.log nprocshared=12 mem=20GB # opt freq m062x scrf=(smd,solvent=water) def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 [6+4] or [2+4} they proposed ts guess 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 12 13 13 13 17 17 17 21 21 21 2 7 8 12 3 6 11 4 17 21 5 9 10 12 13 14 15 16 18 19 20 22 23 24 1.5319 1.07 1.07 1.4762 1.5322 1.07 1.07 1.5349 1.54 1.54 1.3612 1.07 1.07 1.48 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 17 3 3 5 4 4 10 1 1 5 12 12 12 14 14 15 3 3 3 18 18 19 3 3 3 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 7 8 12 8 12 12 3 6 11 6 11 11 4 17 21 17 21 21 5 9 9 10 12 12 5 13 13 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 109.2491 110.2524 108.4836 109.3423 110.907 108.5971 107.6217 110.7922 109.208 108.8815 111.1178 109.2151 110.009 109.8042 108.8104 110.3103 108.3017 109.5715 120.6843 119.6439 119.6677 118.9896 122.0403 118.9653 112.6546 108.0513 107.5747 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 12 12 12 2 2 7 7 8 8 1 1 1 6 6 6 11 11 11 2 2 17 17 21 21 2 2 2 4 4 4 21 21 21 2 2 2 4 4 4 17 17 17 3 3 9 9 4 4 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 5 5 5 5 12 12 12 12 13 13 13 13 13 13 3 6 11 3 6 11 3 6 11 5 13 5 13 5 13 4 17 21 4 17 21 4 17 21 5 9 5 9 5 9 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 10 12 10 12 1 13 1 13 14 15 16 14 15 16 -52.4737 66.4606 -173.2024 -172.6582 -53.7238 66.6131 68.5419 -172.5238 -52.1868 -53.3159 65.38 66.671 -174.6331 -173.1552 -54.4593 -53.12 -174.7045 65.3754 -173.2706 65.1449 -54.7752 66.4 -55.1844 -175.1046 26.7107 -154.028 147.9929 -32.7459 -92.0972 87.164 -179.3505 -59.3505 60.6495 59.2456 179.2456 -60.7544 -59.8951 60.1049 -179.8951 60.1668 -179.8332 -59.8332 179.7309 -60.2691 59.7309 -59.8976 60.1024 -179.8976 168.2393 -12.5685 -11.0218 168.1705 26.0836 -92.8904 -154.724 86.302 59.0588 179.0588 -60.9412 -179.0588 -59.0588 60.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 210 A 201 A 330 210 491.6224982972 24 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00245 0.00278 0.00420 0.00741 0.01051 0.01242 0.02003 0.02273 0.03577 0.04559 0.04718 0.04902 0.05192 0.05388 0.05452 0.05497 0.05530 0.05873 0.07008 0.07126 0.07411 0.08000 0.08318 0.09714 0.11137 0.12376 0.15114 0.15794 0.15884 0.15957 0.15995 0.16000 0.16014 0.16045 0.16092 0.16266 0.16285 0.16970 0.17672 0.20234 0.21114 0.27207 0.27910 0.28321 0.28568 0.28808 0.34145 0.35418 0.36330 0.36955 0.37086 0.37195 0.37221 0.37230 0.37230 0.37230 0.37231 0.37234 0.37241 0.37258 0.37279 0.37335 0.37416 0.37795 0.51154 -1.30689503e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.88249 2.08416 2.07434 2.76178 2.90615 2.08117 2.08502 2.86004 2.89641 2.90103 2.54215 2.06679 2.06960 2.63251 2.74547 2.07560 2.07679 2.09090 2.08097 2.08100 2.07981 2.08249 2.08054 2.07819 1.90557 1.93605 1.96464 1.86440 1.90030 1.88988 1.93929 1.92034 1.90074 1.92357 1.90242 1.87614 1.88158 1.91203 1.93523 1.90199 1.93824 1.89449 2.15091 2.06045 2.07070 2.10718 2.18169 1.99392 1.99942 2.01557 2.00874 1.92354 1.91161 1.96717 1.88752 1.89009 1.88181 1.93254 1.93067 1.93661 1.88509 1.88718 1.89010 1.92891 1.92836 1.94801 1.88584 1.89181 1.87893 -1.07134 1.06391 3.11614 -3.12135 -0.98610 1.06613 1.04112 -3.10682 -1.05459 -0.63848 1.75695 1.47698 -2.41077 -2.78526 -0.38982 -0.79745 -2.86491 1.32765 -2.93083 1.28490 -0.80572 1.29726 -0.77019 -2.86082 0.24532 -2.84458 2.31920 -0.77070 -1.87792 1.31537 -3.14123 -1.05198 1.04620 1.08721 -3.10673 -1.00854 -1.02581 1.06343 -3.12157 1.11188 -3.08496 -0.99487 -3.07974 -0.99339 1.09670 -0.98920 1.09715 -3.09594 -3.02029 0.15338 0.06933 -3.04019 0.04916 -2.34925 -3.06219 0.82258 1.02422 3.09876 -1.08954 -2.86753 -0.79299 1.30189 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00001 -0.00004 -0.00000 -0.00005 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00003 0.00004 0.00009 0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00007 0.00006 0.00008 0.00006 0.00005 0.00008 0.00002 0.00001 0.00004 -0.00006 0.00009 -0.00012 0.00003 -0.00008 0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00010 0.00009 0.00010 0.00008 0.00007 0.00009 0.00008 0.00006 0.00008 0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00006 -0.00010 -0.00001 -0.00017 -0.00008 -0.00007 -0.00008 0.00007 0.00007 0.00006 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00004 0.00003 0.00005 -0.00007 0.00003 -0.00011 -0.00001 -0.00008 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00014 0.00013 0.00015 0.00014 0.00013 0.00014 0.00013 0.00012 0.00013 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00007 0.00004 -0.00008 -0.00007 -0.00007 -0.00008 0.00002 0.00003 0.00002 2.88251 2.08416 2.07434 2.76178 2.90615 2.08117 2.08502 2.86005 2.89643 2.90102 2.54215 2.06679 2.06960 2.63250 2.74546 2.07560 2.07679 2.09090 2.08097 2.08100 2.07981 2.08249 2.08055 2.07820 1.90554 1.93606 1.96464 1.86441 1.90030 1.88990 1.93926 1.92034 1.90074 1.92359 1.90242 1.87616 1.88159 1.91203 1.93522 1.90197 1.93826 1.89449 2.15091 2.06044 2.07071 2.10718 2.18168 1.99394 1.99942 2.01562 2.00876 1.92354 1.91160 1.96717 1.88753 1.89009 1.88181 1.93252 1.93067 1.93660 1.88509 1.88719 1.89011 1.92891 1.92836 1.94803 1.88584 1.89181 1.87892 -1.07128 1.06397 3.11621 -3.12130 -0.98605 1.06619 1.04115 -3.10679 -1.05454 -0.63856 1.75698 1.47687 -2.41078 -2.78535 -0.38981 -0.79744 -2.86489 1.32769 -2.93080 1.28494 -0.80568 1.29725 -0.77019 -2.86080 0.24530 -2.84460 2.31918 -0.77072 -1.87795 1.31534 -3.14108 -1.05185 1.04635 1.08735 -3.10660 -1.00840 -1.02569 1.06355 -3.12144 1.11183 -3.08500 -0.99492 -3.07976 -0.99341 1.09667 -0.98923 1.09712 -3.09598 -3.02027 0.15339 0.06934 -3.04018 0.04921 -2.34932 -3.06216 0.82250 1.02415 3.09869 -1.08962 -2.86751 -0.79296 1.30191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000232 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.713067e-09 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 12 13 13 13 17 17 17 21 21 21 2 7 8 12 3 6 11 4 17 21 5 9 10 12 13 14 15 16 18 19 20 22 23 24 1.5253 1.1029 1.0977 1.4615 1.5379 1.1013 1.1033 1.5135 1.5327 1.5352 1.3452 1.0937 1.0952 1.3931 1.4528 1.0984 1.099 1.1065 1.1012 1.1012 1.1006 1.102 1.101 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 17 3 3 5 4 4 10 1 1 5 12 12 12 14 14 15 3 3 3 18 18 19 3 3 3 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 7 8 12 8 12 12 3 6 11 6 11 11 4 17 21 17 21 21 5 9 9 10 12 12 5 13 13 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 109.1811 110.9277 112.5658 106.8221 108.8794 108.2824 111.1133 110.0274 108.9042 110.2126 109.0004 107.4951 107.8065 109.5512 110.8806 108.976 111.0529 108.5465 123.2379 118.0554 118.6423 120.7323 125.0017 114.2432 114.5581 115.4839 115.0923 110.2108 109.5272 112.7106 108.1469 108.2941 107.8196 110.7263 110.6192 110.9597 108.0078 108.1272 108.2947 110.5185 110.4869 111.613 108.0507 108.3929 107.6547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 12 12 12 2 2 7 7 8 8 1 1 1 6 6 6 11 11 11 2 2 17 17 21 21 2 2 2 4 4 4 21 21 21 2 2 2 4 4 4 17 17 17 3 3 9 9 4 4 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 5 5 5 5 12 12 12 12 13 13 13 13 13 3 6 11 3 6 11 3 6 11 5 13 5 13 5 13 4 17 21 4 17 21 4 17 21 5 9 5 9 5 9 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 10 12 10 12 1 13 1 13 14 15 16 14 15 -61.3833 60.9577 178.5415 -178.8403 -56.4993 61.0845 59.6516 -178.0074 -60.4236 -36.5824 100.6661 84.6248 -138.1267 -159.5838 -22.3353 -45.6904 -164.147 76.069 -167.924 73.6194 -46.1646 74.3277 -44.1289 -163.9129 14.0558 -162.9826 132.8805 -44.1579 -107.5967 75.3649 -179.9791 -60.2742 59.9431 62.2927 -178.0023 -57.785 -58.7748 60.9302 -178.8525 63.7061 -176.7549 -57.0016 -176.456 -56.917 62.8363 -56.6769 62.8621 -177.3846 -173.0497 8.7881 3.9723 -174.1899 2.8169 -134.6021 -175.4507 47.1303 58.6836 177.546 -62.4263 -164.2973 -45.4349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531913 0.000000 2.472954 1.532191 0.000000 2.835596 2.512592 1.534947 0.000000 2.460177 2.831227 2.518233 1.361229 0.000000 2.157634 1.070000 2.133916 3.432657 3.857098 0.000000 1.070000 2.138325 2.621317 3.039178 2.771051 2.518310 0.000000 1.070000 2.150921 3.412711 3.859130 3.368135 2.455233 1.745912 0.000000 3.905135 3.470578 2.263988 1.070000 2.107060 4.325013 4.048335 4.927500 0.000000 3.409814 3.900033 3.482769 2.099916 1.070000 4.926254 3.626003 4.241588 2.416083 0.000000 2.137806 1.070000 2.161909 2.809201 3.029016 1.744537 3.011866 2.511064 3.668092 4.031793 0.000000 1.476160 2.441239 2.943934 2.486150 1.480006 3.376520 2.109796 2.081198 3.447123 2.206611 2.603464 0.000000 2.384271 2.866338 3.652332 3.234169 2.380161 3.773552 3.329652 2.549539 4.069086 2.938478 2.440222 1.470000 0.000000 2.597804 3.254020 4.348234 4.171946 3.320204 3.954909 3.562482 2.299031 5.073346 3.881516 2.829150 2.086720 1.070000 0.000000 3.322030 3.823288 4.365916 3.605813 2.591099 4.785742 4.159837 3.538722 4.248866 2.757865 3.360499 2.086720 1.070000 1.747303 0.000000 2.613264 2.468076 3.234055 3.015743 2.606680 3.353863 3.619620 2.877251 3.780349 3.313678 1.724906 2.086720 1.070000 1.747303 1.747303 0.000000 3.844840 2.513581 1.540000 2.523617 3.736856 2.766270 4.093888 4.648043 2.728503 4.595295 2.719415 4.284673 4.649613 5.354304 5.300497 3.933669 0.000000 4.613275 3.440955 2.148263 2.739881 4.086278 3.728210 4.712592 5.510958 2.554693 4.783002 3.710529 4.913411 5.396418 6.196428 5.928011 4.739120 1.070000 0.000000 4.158524 2.729305 2.148263 3.449096 4.578582 2.550181 4.350125 4.816172 3.757098 5.510090 3.014577 4.894527 5.248273 5.799229 6.020549 4.513792 1.070000 1.747303 0.000000 4.108203 2.739746 2.148263 2.751942 3.822291 3.128777 4.593562 4.821610 2.895816 4.630200 2.510631 4.335157 4.361887 5.083674 4.925127 3.486314 1.070000 1.747303 1.747303 0.000000 2.948837 2.498167 1.540000 2.492436 3.315840 2.662366 2.493400 3.857172 3.059270 4.152263 3.442295 3.691337 4.760131 5.344364 5.492412 4.564019 2.516365 2.734058 2.735756 3.445449 0.000000 3.349196 2.716788 2.148263 3.426330 4.242558 2.438880 2.895867 4.060270 4.003215 5.146816 3.681872 4.385939 5.348373 5.792318 6.191967 5.074527 2.734079 3.061870 2.517472 3.712492 1.070000 0.000000 3.897087 3.429713 2.148263 2.709491 3.702931 3.652627 3.414397 4.861738 2.903637 4.356443 4.268660 4.403742 5.490414 6.186513 6.098356 5.273018 2.735735 2.517427 3.066946 3.712841 1.070000 1.747303 0.000000 2.560801 2.714072 2.148263 2.705073 3.096613 2.969565 1.798582 3.440723 3.412405 3.858706 3.720032 3.282790 4.558993 5.064947 5.269530 4.606920 3.445449 3.712466 3.712867 4.262585 1.070000 1.747303 1.747303 0.000000 C8H15N 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 0 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7809749 1.2887220 1.2299998 -14.74752 -10.57012 -10.55536 -10.55212 -10.55156 -10.54139 -10.52446 -10.52400 -10.52388 -1.01659 -0.90734 -0.83181 -0.79863 -0.76510 -0.74317 -0.68686 -0.65082 -0.58238 -0.55882 -0.52497 -0.51702 -0.49728 -0.48535 -0.48220 -0.47226 -0.45046 -0.44424 -0.42539 -0.42209 -0.41362 -0.38098 -0.36875 -0.35861 -0.30758 -0.26488 0.05204 0.10455 0.13325 0.14034 0.14547 0.15539 0.16780 0.18196 0.18347 0.19339 0.20490 0.20994 0.22410 0.23056 0.23343 0.24205 0.25598 0.27032 0.27922 0.28015 0.29454 0.31249 0.32577 0.35574 0.40023 0.41590 0.46239 0.47470 0.48572 0.49931 0.51546 0.52875 0.55407 0.59105 0.59504 0.61130 0.63534 0.65569 0.66796 0.68295 0.69024 0.70077 0.70863 0.71624 0.72353 0.73388 0.74087 0.74993 0.75806 0.76019 0.76813 0.76864 0.78135 0.78539 0.79169 0.79998 0.80453 0.81032 0.81418 0.82025 0.84258 0.86644 0.87178 0.90648 0.95140 1.00154 1.01573 1.04233 1.05732 1.08348 1.12718 1.16689 1.17181 1.23164 1.26875 1.31527 1.33501 1.36132 1.37141 1.39616 1.43377 1.46164 1.50140 1.53554 1.59085 1.61098 1.61802 1.63220 1.65841 1.67785 1.70492 1.71351 1.74939 1.75736 1.77413 1.80490 1.82010 1.82654 1.83755 1.84835 1.85975 1.86532 1.88179 1.88443 1.89611 1.90991 1.92597 1.92993 1.94645 1.95168 1.97040 1.98677 2.00219 2.02291 2.02700 2.03203 2.05287 2.07258 2.08173 2.11448 2.12752 2.15267 2.16493 2.19379 2.21546 2.23785 2.28077 2.31277 2.33490 2.35735 2.37875 2.40339 2.40825 2.45672 2.47163 2.48148 2.49218 2.50331 2.55588 2.57794 2.63693 2.66781 2.70393 2.71744 2.73767 2.76020 2.78334 2.79799 2.83557 2.84829 2.90965 2.91885 2.94748 2.95039 2.96191 2.99229 3.01774 3.03804 3.05698 3.08222 3.10093 3.14015 3.15020 3.20800 3.22079 3.34132 1-A. -0.8605 -0.3880 1.2021 1.5284 -58.2609 -54.3753 -59.4000 -0.0105 3.0371 -0.6663 -0.9155 2.9701 -2.0546 -0.0105 3.0371 -0.6663 1.0345 0.9085 2.7280 2.6109 0.8596 7.7667 0.8190 -1.3177 -2.5851 -1.2422 -962.6125 -345.6064 -322.1679 1.5025 23.6423 -0.8011 -6.7800 2.6429 2.8116 -204.8207 -224.3460 -114.4577 -7.3984 -3.2519 1.5152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525349 0.000000 2.526204 1.537870 0.000000 2.782056 2.465594 1.513467 0.000000 2.401846 2.760076 2.516386 1.345250 0.000000 2.165685 1.101310 2.179053 3.424489 3.823898 0.000000 1.102889 2.156040 2.770110 3.092751 2.862490 2.497775 0.000000 1.097692 2.174339 3.486884 3.818661 3.294597 2.493175 1.766921 0.000000 3.870495 3.466824 2.245839 1.093698 2.101518 4.358538 4.099238 4.910301 0.000000 3.378454 3.832167 3.511665 2.124833 1.095185 4.908301 3.801959 4.159341 2.430137 0.000000 2.152809 1.103344 2.165013 2.814558 2.973408 1.777875 3.064213 2.506195 3.731132 3.915755 0.000000 1.461473 2.484658 2.982179 2.429035 1.393066 3.428009 2.096515 2.085027 3.394713 2.095941 2.737101 0.000000 2.464502 3.395144 4.153365 3.565741 2.401660 4.285231 3.289012 2.487353 4.431279 2.643231 3.215289 1.452842 0.000000 2.728806 3.906556 4.878769 4.464190 3.320987 4.611913 3.409605 2.352960 5.390975 3.591251 3.819436 2.102313 1.098359 0.000000 3.397258 4.282143 4.775056 3.868349 2.577447 5.251805 4.101993 3.548337 4.533737 2.336456 4.080401 2.094255 1.098989 1.779347 0.000000 2.798192 3.286535 4.166765 3.759481 2.837953 4.138332 3.817866 2.712402 4.604564 3.158030 2.756530 2.139215 1.106459 1.787061 1.782207 0.000000 3.850494 2.508360 1.532714 2.479597 3.625533 2.867665 4.234957 4.662136 2.721594 4.460941 2.611427 4.255588 5.192280 6.005844 5.762567 4.928121 0.000000 4.678877 3.476417 2.180944 2.751101 4.048470 3.852410 4.929125 5.587289 2.557240 4.732781 3.656620 4.923393 5.935710 6.810685 6.371569 5.754200 1.101203 0.000000 4.233620 2.758845 2.179602 3.446739 4.526362 2.680943 4.555070 4.901588 3.778204 5.443138 2.895343 4.934201 5.849739 6.547810 6.546690 5.522649 1.101219 1.781884 0.000000 4.070023 2.761020 2.183424 2.717666 3.635320 3.276180 4.694272 4.768485 2.941097 4.349524 2.406484 4.271601 4.932221 5.814523 5.440984 4.475165 1.100587 1.782721 1.784620 0.000000 3.168577 2.530749 1.535158 2.513279 3.485129 2.674131 2.839301 4.118516 2.989711 4.429341 3.463456 3.845552 5.206450 5.769686 5.831718 5.424191 2.490532 2.726991 2.743214 3.463586 0.000000 3.664515 2.813299 2.181073 3.470867 4.430481 2.512188 3.332629 4.436193 3.960557 5.430022 3.716547 4.617206 5.900940 6.376499 6.641192 6.009648 2.707754 3.029506 2.496318 3.736016 1.102005 0.000000 4.107101 3.490189 2.179899 2.746001 3.877534 3.723090 3.759632 5.119081 2.806459 4.651968 4.310671 4.530908 5.910790 6.564849 6.390347 6.159522 2.757995 2.534087 3.133047 3.763782 1.100976 1.782822 0.000000 2.856573 2.775194 2.193130 2.809196 3.422477 2.935049 2.186630 3.774832 3.412882 4.335655 3.830778 3.544701 4.967059 5.382887 5.587976 5.384443 3.466856 3.758587 3.748225 4.335916 1.099733 1.785671 1.776505 0.000000 C8H15N 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 0 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0624003 1.1631099 1.0845297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 1 1 1 1 1 1 7 6 1 1 1 6 1 1 1 6 1 1 1 -0.021664318 0.031703524 -0.007465440 -0.004023243 -0.017308359 0.028897206 -0.006894650 0.012408397 -0.000894232 0.011366734 -0.035786058 -0.024967376 0.044154463 0.016268085 -0.016267380 0.021658131 0.002200586 -0.004369203 0.004200612 -0.012520867 0.011832576 0.004788550 -0.013416157 -0.014923589 -0.005336781 0.007487286 0.017924132 -0.019787481 -0.005516667 -0.004454783 -0.002539372 0.011930056 -0.013688156 -0.009917096 0.004036815 0.020921862 0.001060257 -0.012560608 0.025244237 0.006411208 -0.012527525 -0.015323937 -0.020273489 -0.000387761 -0.001844838 -0.002065676 0.019337198 -0.009980814 -0.007170347 -0.029886585 0.003110166 -0.004250498 0.012250647 0.017733183 0.020484962 0.004813688 -0.004319821 -0.011008426 0.010449613 -0.015440456 -0.016695215 0.012343336 -0.016217156 0.021868713 0.003152666 -0.003126285 -0.003260078 0.008109835 0.019799450 -0.001106958 -0.016581142 0.007820656 0.044154463 0.015298411 6 -368.162072351 PT2589.200S 2022-09-15T16:25:55.000 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 C C C C C H H H H H H N C H H H C H H H C H H H 0.128235 -0.007868 -0.357136 -0.041321 0.011687 0.022387 0.036003 0.033623 0.031153 0.044263 0.032917 -0.430175 0.101727 0.045914 0.039372 0.019325 0.050392 0.033294 0.029797 0.029730 0.049655 0.034629 0.028178 0.034219 0.00000 -14.75488 -10.56864 -10.56711 -10.56645 -10.55105 -10.53590 -10.53281 -10.53214 -10.52627 -1.03242 -0.90899 -0.83101 -0.80729 -0.75520 -0.73632 -0.69592 -0.64707 -0.57283 -0.55975 -0.53310 -0.51273 -0.49364 -0.48787 -0.47060 -0.46083 -0.45070 -0.44090 -0.42787 -0.41958 -0.40767 -0.38416 -0.36961 -0.35540 -0.33718 -0.24314 0.07530 0.09584 0.12284 0.13750 0.14127 0.15385 0.16634 0.16934 0.17612 0.19068 0.19819 0.20472 0.21402 0.22362 0.22687 0.24053 0.24581 0.25610 0.26528 0.28214 0.30141 0.30417 0.31705 0.39504 0.40358 0.42677 0.45734 0.46701 0.48577 0.49754 0.51059 0.52774 0.53852 0.57488 0.59591 0.59770 0.63973 0.65322 0.66658 0.67544 0.68284 0.69921 0.70376 0.70791 0.71258 0.71962 0.72143 0.73326 0.73417 0.74461 0.74876 0.75890 0.76006 0.77141 0.77700 0.77961 0.78746 0.79077 0.81300 0.81790 0.82095 0.83578 0.87158 0.90152 0.95618 0.99144 1.01547 1.04130 1.07353 1.09871 1.10205 1.14540 1.16880 1.20923 1.26494 1.27725 1.31713 1.33456 1.38429 1.41687 1.42874 1.45485 1.48729 1.51107 1.59243 1.59418 1.60151 1.61193 1.62299 1.65840 1.66609 1.69219 1.74102 1.76758 1.77570 1.79605 1.81423 1.82396 1.83432 1.83765 1.84364 1.86410 1.86718 1.87959 1.89274 1.89716 1.90712 1.91007 1.92097 1.92630 1.95042 1.96134 1.96793 1.98555 1.99804 2.01587 2.02581 2.04635 2.06534 2.07693 2.10109 2.11902 2.12643 2.17032 2.18806 2.23366 2.25786 2.27212 2.29397 2.33173 2.36383 2.38549 2.39357 2.42742 2.44653 2.46060 2.46860 2.47128 2.50713 2.54672 2.60627 2.61831 2.63017 2.66107 2.67034 2.69609 2.73935 2.75221 2.80872 2.84806 2.87039 2.88646 2.89095 2.92792 2.94105 2.95152 2.97018 2.99347 3.01913 3.05048 3.06460 3.09081 3.11459 3.15375 3.26127 3.41182 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 C C C C C H H H H H H N C H H H C H H H C H H H 0.097933 0.002102 -0.316385 -0.106946 0.036938 0.039121 0.045476 0.049537 0.024312 0.045318 0.028550 -0.388198 0.045564 0.059359 0.062755 0.038606 -0.007140 0.042684 0.040817 0.038511 0.004257 0.039526 0.037708 0.039595 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7907 -0.8121 1.0555 1.5488 -53.9167 -55.3016 -60.4685 0.3640 1.9331 -0.6305 2.6456 1.2607 -3.9062 0.3640 1.9331 -0.6305 18.0889 -0.7367 3.4633 5.0877 1.6452 4.2791 1.0291 -2.1276 -2.1242 0.2770 -1097.6208 -350.3870 -284.0918 3.1229 10.5086 2.1229 -7.2983 2.8741 4.3665 -232.3423 -246.9904 -110.0119 -7.6441 -2.1330 -0.1020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -368.1620724 8.422E-9 4.16E-6 1.450407,-1.9475723,0.4971653,-0.1025251,0.8472044,2.2691747 C01 [X(C8H15N1)] 0.1125605 -0.0555844 -0.5962858 -0.000007205 -0.000008648 0.000004528 0.000009065 0.000003678 -0.000001926 -0.000000028 -0.000008236 0.000000285 -0.000003362 0.000002095 -0.000002952 0.000000337 -0.000002358 0.000002379 -0.000001570 -0.000006183 -0.000001008 -0.000002248 0.000001066 0.000005350 -0.000001972 -0.000004039 0.000003142 0.000003104 0.000005938 -0.000000947 -0.000002860 0.000006869 0.000002872 -0.000000313 -0.000003585 -0.000000452 -0.000001158 0.000010947 -0.000005627 -0.000003385 -0.000002135 0.000007729 -0.000004583 -0.000002277 0.000003994 -0.000004037 0.000002386 0.000003648 -0.000002251 -0.000001765 0.000002524 0.000005730 0.000008102 -0.000005569 0.000005859 -0.000000321 -0.000004285 0.000003939 -0.000003431 -0.000004825 0.000003855 -0.000001510 -0.000004761 -0.000000141 0.000002899 -0.000005703 0.000002252 -0.000001610 -0.000001371 0.000001588 0.000002833 -0.000000381 -0.000000617 -0.000000715 0.000003356 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-4-36 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 66 C1[X(C8H15N)] RM062X def2SVP Freq #N 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 0 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; [6+4] or [2+4} they proposed ts guess Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 12 13 13 13 17 17 17 21 21 21 2 7 8 12 3 6 11 4 17 21 5 9 10 12 13 14 15 16 18 19 20 22 23 24 1.5253 1.1029 1.0977 1.4615 1.5379 1.1013 1.1033 1.5135 1.5327 1.5352 1.3452 1.0937 1.0952 1.3931 1.4528 1.0984 1.099 1.1065 1.1012 1.1012 1.1006 1.102 1.101 1.0997 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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 17 3 3 5 4 4 10 1 1 5 12 12 12 14 14 15 3 3 3 18 18 19 3 3 3 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 7 8 12 8 12 12 3 6 11 6 11 11 4 17 21 17 21 21 5 9 9 10 12 12 5 13 13 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 109.1811 110.9277 112.5658 106.8221 108.8794 108.2824 111.1133 110.0274 108.9042 110.2126 109.0004 107.4951 107.8065 109.5512 110.8806 108.976 111.0529 108.5465 123.2379 118.0554 118.6423 120.7323 125.0017 114.2432 114.5581 115.4839 115.0923 110.2108 109.5272 112.7106 108.1469 108.2941 107.8196 110.7263 110.6192 110.9597 108.0078 108.1272 108.2947 110.5185 110.4869 111.613 108.0507 108.3929 107.6547 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 7 7 7 8 8 8 12 12 12 2 2 7 7 8 8 1 1 1 6 6 6 11 11 11 2 2 17 17 21 21 2 2 2 4 4 4 21 21 21 2 2 2 4 4 4 17 17 17 3 3 9 9 4 4 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 5 5 5 5 12 12 12 12 13 13 13 13 13 13 3 6 11 3 6 11 3 6 11 5 13 5 13 5 13 4 17 21 4 17 21 4 17 21 5 9 5 9 5 9 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 10 12 10 12 1 13 1 13 14 15 16 14 15 16 -61.3833 60.9577 178.5415 -178.8403 -56.4993 61.0845 59.6516 -178.0074 -60.4236 -36.5824 100.6661 84.6248 -138.1267 -159.5838 -22.3353 -45.6904 -164.147 76.069 -167.924 73.6194 -46.1646 74.3277 -44.1289 -163.9129 14.0558 -162.9826 132.8805 -44.1579 -107.5967 75.3649 -179.9791 -60.2742 59.9431 62.2927 -178.0023 -57.785 -58.7748 60.9302 -178.8525 63.7061 -176.7549 -57.0016 -176.456 -56.917 62.8363 -56.6769 62.8621 -177.3846 -173.0497 8.7881 3.9723 -174.1899 2.8169 -134.6021 -175.4507 47.1303 58.6836 177.546 -62.4263 -164.2973 -45.4349 74.5928 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. 0.00178 0.00277 0.00389 0.00403 0.00630 0.00829 0.01253 0.01910 0.02227 0.03418 0.03695 0.04133 0.04301 0.04312 0.04379 0.04419 0.04446 0.04698 0.05463 0.06000 0.06012 0.06117 0.06565 0.07738 0.08684 0.10482 0.10527 0.11040 0.11644 0.11936 0.12387 0.12913 0.13806 0.14274 0.14358 0.14922 0.15424 0.16884 0.17710 0.18038 0.19346 0.20388 0.26465 0.27243 0.27919 0.28892 0.31279 0.32314 0.32887 0.33457 0.33952 0.34053 0.34099 0.34180 0.34301 0.34519 0.34566 0.34742 0.34785 0.34891 0.35575 0.35746 0.36065 0.37812 0.40431 0.57894 Angle between quadratic step and forces= 60.61 degrees. 1 2 0.00006056 0.00000000 0.00000000 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 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 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 2.88249 2.08416 2.07434 2.76178 2.90615 2.08117 2.08502 2.86004 2.89641 2.90103 2.54215 2.06679 2.06960 2.63251 2.74547 2.07560 2.07679 2.09090 2.08097 2.08100 2.07981 2.08249 2.08054 2.07819 1.90557 1.93605 1.96464 1.86440 1.90030 1.88988 1.93929 1.92034 1.90074 1.92357 1.90242 1.87614 1.88158 1.91203 1.93523 1.90199 1.93824 1.89449 2.15091 2.06045 2.07070 2.10718 2.18169 1.99392 1.99942 2.01557 2.00874 1.92354 1.91161 1.96717 1.88752 1.89009 1.88181 1.93254 1.93067 1.93661 1.88509 1.88718 1.89010 1.92891 1.92836 1.94801 1.88584 1.89181 1.87893 -1.07134 1.06391 3.11614 -3.12135 -0.98610 1.06613 1.04112 -3.10682 -1.05459 -0.63848 1.75695 1.47698 -2.41077 -2.78526 -0.38982 -0.79745 -2.86491 1.32765 -2.93083 1.28490 -0.80572 1.29726 -0.77019 -2.86082 0.24532 -2.84458 2.31920 -0.77070 -1.87792 1.31537 -3.14123 -1.05198 1.04620 1.08721 -3.10673 -1.00854 -1.02581 1.06343 -3.12157 1.11188 -3.08496 -0.99487 -3.07974 -0.99339 1.09670 -0.98920 1.09715 -3.09594 -3.02029 0.15338 0.06933 -3.04019 0.04916 -2.34925 -3.06219 0.82258 1.02422 3.09876 -1.08954 -2.86753 -0.79299 1.30189 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00003 0.00001 0.00008 0.00006 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00008 0.00008 0.00010 0.00008 0.00007 0.00010 0.00005 0.00004 0.00007 -0.00012 0.00009 -0.00017 0.00004 -0.00014 0.00007 0.00002 0.00003 0.00006 0.00004 0.00005 0.00007 0.00000 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 -0.00003 -0.00004 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00000 0.00008 -0.00014 0.00006 -0.00016 -0.00013 -0.00012 -0.00013 0.00006 0.00007 0.00006 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00003 0.00001 0.00008 0.00006 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00008 0.00008 0.00010 0.00008 0.00007 0.00010 0.00005 0.00004 0.00007 -0.00012 0.00009 -0.00017 0.00004 -0.00014 0.00007 0.00002 0.00003 0.00006 0.00004 0.00005 0.00007 0.00000 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 -0.00003 -0.00004 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00000 0.00008 -0.00014 0.00006 -0.00016 -0.00013 -0.00012 -0.00013 0.00006 0.00007 0.00006 2.88251 2.08416 2.07434 2.76176 2.90615 2.08117 2.08502 2.86005 2.89644 2.90102 2.54216 2.06679 2.06960 2.63249 2.74545 2.07560 2.07679 2.09090 2.08097 2.08100 2.07981 2.08249 2.08055 2.07820 1.90553 1.93607 1.96463 1.86442 1.90031 1.88991 1.93925 1.92034 1.90074 1.92359 1.90242 1.87616 1.88160 1.91202 1.93523 1.90198 1.93826 1.89448 2.15091 2.06044 2.07071 2.10717 2.18167 1.99395 1.99943 2.01565 2.00880 1.92355 1.91161 1.96718 1.88752 1.89009 1.88180 1.93252 1.93066 1.93660 1.88510 1.88719 1.89011 1.92891 1.92836 1.94804 1.88584 1.89181 1.87891 -1.07126 1.06399 3.11624 -3.12127 -0.98603 1.06622 1.04117 -3.10677 -1.05452 -0.63860 1.75705 1.47681 -2.41073 -2.78540 -0.38975 -0.79742 -2.86487 1.32771 -2.93079 1.28495 -0.80565 1.29726 -0.77019 -2.86079 0.24528 -2.84462 2.31916 -0.77074 -1.87798 1.31531 -3.14113 -1.05189 1.04630 1.08730 -3.10665 -1.00845 -1.02573 1.06351 -3.12148 1.11185 -3.08499 -0.99491 -3.07974 -0.99339 1.09669 -0.98921 1.09713 -3.09597 -3.02026 0.15338 0.06935 -3.04019 0.04925 -2.34939 -3.06213 0.82242 1.02409 3.09864 -1.08968 -2.86747 -0.79292 1.30195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000215 0.000061 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.241241e-09 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 12 13 13 13 17 17 17 21 21 21 2 7 8 12 3 6 11 4 17 21 5 9 10 12 13 14 15 16 18 19 20 22 23 24 1.5253 1.1029 1.0977 1.4615 1.5379 1.1013 1.1033 1.5135 1.5327 1.5352 1.3452 1.0937 1.0952 1.3931 1.4528 1.0984 1.099 1.1065 1.1012 1.1012 1.1006 1.102 1.101 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 17 3 3 5 4 4 10 1 1 5 12 12 12 14 14 15 3 3 3 18 18 19 3 3 3 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 7 8 12 8 12 12 3 6 11 6 11 11 4 17 21 17 21 21 5 9 9 10 12 12 5 13 13 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 109.1811 110.9277 112.5658 106.8221 108.8794 108.2824 111.1133 110.0274 108.9042 110.2126 109.0004 107.4951 107.8065 109.5512 110.8806 108.976 111.0529 108.5465 123.2379 118.0554 118.6423 120.7323 125.0017 114.2432 114.5581 115.4839 115.0923 110.2108 109.5272 112.7106 108.1469 108.2941 107.8196 110.7263 110.6192 110.9597 108.0078 108.1272 108.2947 110.5185 110.4869 111.613 108.0507 108.3929 107.6547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 12 12 12 2 2 7 7 8 8 1 1 1 6 6 6 11 11 11 2 2 17 17 21 21 2 2 2 4 4 4 21 21 21 2 2 2 4 4 4 17 17 17 3 3 9 9 4 4 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 5 5 5 5 12 12 12 12 13 13 13 13 13 3 6 11 3 6 11 3 6 11 5 13 5 13 5 13 4 17 21 4 17 21 4 17 21 5 9 5 9 5 9 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 10 12 10 12 1 13 1 13 14 15 16 14 15 -61.3833 60.9577 178.5415 -178.8403 -56.4993 61.0845 59.6516 -178.0074 -60.4236 -36.5824 100.6661 84.6248 -138.1267 -159.5838 -22.3353 -45.6904 -164.147 76.069 -167.924 73.6194 -46.1646 74.3277 -44.1289 -163.9129 14.0558 -162.9826 132.8805 -44.1579 -107.5967 75.3649 -179.9791 -60.2742 59.9431 62.2927 -178.0023 -57.785 -58.7748 60.9302 -178.8525 63.7061 -176.7549 -57.0016 -176.456 -56.917 62.8363 -56.6769 62.8621 -177.3846 -173.0497 8.7881 3.9723 -174.1899 2.8169 -134.6021 -175.4507 47.1303 58.6836 177.546 -62.4263 -164.2973 -45.4349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 210 A 201 A 201 330 210 35 35 483.9306874173 24 24 24 1.00e+00 60 F 0.000000 1.525349 0.000000 2.526204 1.537870 0.000000 2.782056 2.465594 1.513467 0.000000 2.401846 2.760076 2.516386 1.345250 0.000000 2.165685 1.101310 2.179053 3.424489 3.823898 0.000000 1.102889 2.156040 2.770110 3.092751 2.862490 2.497775 0.000000 1.097692 2.174339 3.486884 3.818661 3.294597 2.493175 1.766921 0.000000 3.870495 3.466824 2.245839 1.093698 2.101518 4.358538 4.099238 4.910301 0.000000 3.378454 3.832167 3.511665 2.124833 1.095185 4.908301 3.801959 4.159341 2.430137 0.000000 2.152809 1.103344 2.165013 2.814558 2.973408 1.777875 3.064213 2.506195 3.731132 3.915755 0.000000 1.461473 2.484658 2.982179 2.429035 1.393066 3.428009 2.096515 2.085027 3.394713 2.095941 2.737101 0.000000 2.464502 3.395144 4.153365 3.565741 2.401660 4.285231 3.289012 2.487353 4.431279 2.643231 3.215289 1.452842 0.000000 2.728806 3.906556 4.878769 4.464190 3.320987 4.611913 3.409605 2.352960 5.390975 3.591251 3.819436 2.102313 1.098359 0.000000 3.397258 4.282143 4.775056 3.868349 2.577447 5.251805 4.101993 3.548337 4.533737 2.336456 4.080401 2.094255 1.098989 1.779347 0.000000 2.798192 3.286535 4.166765 3.759481 2.837953 4.138332 3.817866 2.712402 4.604564 3.158030 2.756530 2.139215 1.106459 1.787061 1.782207 0.000000 3.850494 2.508360 1.532714 2.479597 3.625533 2.867665 4.234957 4.662136 2.721594 4.460941 2.611427 4.255588 5.192280 6.005844 5.762567 4.928121 0.000000 4.678877 3.476417 2.180944 2.751101 4.048470 3.852410 4.929125 5.587289 2.557240 4.732781 3.656620 4.923393 5.935710 6.810685 6.371569 5.754200 1.101203 0.000000 4.233620 2.758845 2.179602 3.446739 4.526362 2.680943 4.555070 4.901588 3.778204 5.443138 2.895343 4.934201 5.849739 6.547810 6.546690 5.522649 1.101219 1.781884 0.000000 4.070023 2.761020 2.183424 2.717666 3.635320 3.276180 4.694272 4.768485 2.941097 4.349524 2.406484 4.271601 4.932221 5.814523 5.440984 4.475165 1.100587 1.782721 1.784620 0.000000 3.168577 2.530749 1.535158 2.513279 3.485129 2.674131 2.839301 4.118516 2.989711 4.429341 3.463456 3.845552 5.206450 5.769686 5.831718 5.424191 2.490532 2.726991 2.743214 3.463586 0.000000 3.664515 2.813299 2.181073 3.470867 4.430481 2.512188 3.332629 4.436193 3.960557 5.430022 3.716547 4.617206 5.900940 6.376499 6.641192 6.009648 2.707754 3.029506 2.496318 3.736016 1.102005 0.000000 4.107101 3.490189 2.179899 2.746001 3.877534 3.723090 3.759632 5.119081 2.806459 4.651968 4.310671 4.530908 5.910790 6.564849 6.390347 6.159522 2.757995 2.534087 3.133047 3.763782 1.100976 1.782822 0.000000 2.856573 2.775194 2.193130 2.809196 3.422477 2.935049 2.186630 3.774832 3.412882 4.335655 3.830778 3.544701 4.967059 5.382887 5.587976 5.384443 3.466856 3.758587 3.748225 4.335916 1.099733 1.785671 1.776505 0.000000 C8H15N 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 0 110.0923 AuxInfo=1/0/N:17,21,13,4,2,5,1,3,12/E:(1,2)/CRV:4.3,6.3/rA:24CCCC3C3HHHHHHNCHHHCHHHCHHH/rB:s1;s2;s3;s4;s2;s1;s1;s4;s5;s2;s1s5;s12;s13;s13;s13;s3;s17;s17;s17;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0624003 1.1631099 1.0845297 1 -368.162072351 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=218543238. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.75D-15 1.33D-09 XBig12= 5.84D+01 4.47D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.75D-15 1.33D-09 XBig12= 4.61D+00 4.46D-01. 72 vectors produced by pass 2 Test12= 7.75D-15 1.33D-09 XBig12= 8.04D-02 3.27D-02. 72 vectors produced by pass 3 Test12= 7.75D-15 1.33D-09 XBig12= 5.86D-04 2.86D-03. 72 vectors produced by pass 4 Test12= 7.75D-15 1.33D-09 XBig12= 2.32D-06 1.44D-04. 72 vectors produced by pass 5 Test12= 7.75D-15 1.33D-09 XBig12= 6.90D-09 7.37D-06. 27 vectors produced by pass 6 Test12= 7.75D-15 1.33D-09 XBig12= 1.75D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 7.75D-15 1.33D-09 XBig12= 4.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 462 with 75 vectors. Isotropic polarizability for W= 0.000000 132.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1780.500S 2022-09-15T16:28:25.000 -14.75488 -10.56864 -10.56711 -10.56645 -10.55105 -10.53590 -10.53281 -10.53214 -10.52627 -1.03242 -0.90899 -0.83101 -0.80729 -0.75520 -0.73632 -0.69592 -0.64707 -0.57283 -0.55975 -0.53310 -0.51273 -0.49364 -0.48787 -0.47060 -0.46083 -0.45070 -0.44090 -0.42787 -0.41958 -0.40767 -0.38416 -0.36961 -0.35540 -0.33718 -0.24314 0.07530 0.09584 0.12284 0.13750 0.14127 0.15385 0.16634 0.16934 0.17612 0.19068 0.19819 0.20472 0.21402 0.22362 0.22687 0.24053 0.24581 0.25610 0.26528 0.28214 0.30141 0.30417 0.31705 0.39504 0.40358 0.42677 0.45734 0.46701 0.48577 0.49754 0.51059 0.52774 0.53852 0.57488 0.59591 0.59770 0.63973 0.65322 0.66658 0.67544 0.68284 0.69921 0.70376 0.70791 0.71258 0.71962 0.72143 0.73326 0.73417 0.74461 0.74876 0.75890 0.76006 0.77141 0.77700 0.77961 0.78746 0.79077 0.81300 0.81790 0.82095 0.83578 0.87158 0.90152 0.95618 0.99144 1.01547 1.04130 1.07353 1.09871 1.10205 1.14540 1.16880 1.20923 1.26494 1.27725 1.31713 1.33456 1.38429 1.41687 1.42874 1.45485 1.48729 1.51107 1.59243 1.59418 1.60151 1.61193 1.62299 1.65840 1.66609 1.69219 1.74102 1.76758 1.77570 1.79605 1.81423 1.82396 1.83432 1.83765 1.84364 1.86410 1.86718 1.87959 1.89274 1.89716 1.90712 1.91007 1.92097 1.92630 1.95042 1.96134 1.96793 1.98555 1.99804 2.01587 2.02581 2.04635 2.06534 2.07693 2.10109 2.11902 2.12643 2.17032 2.18806 2.23366 2.25786 2.27212 2.29397 2.33173 2.36383 2.38549 2.39357 2.42742 2.44653 2.46060 2.46860 2.47128 2.50713 2.54672 2.60627 2.61831 2.63017 2.66107 2.67034 2.69609 2.73935 2.75221 2.80872 2.84806 2.87039 2.88646 2.89095 2.92792 2.94105 2.95152 2.97018 2.99347 3.01913 3.05048 3.06460 3.09081 3.11459 3.15375 3.26127 3.41182 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 C C C C C H H H H H H N C H H H C H H H C H H H 0.097933 0.002102 -0.316385 -0.106946 0.036938 0.039121 0.045476 0.049537 0.024312 0.045317 0.028550 -0.388198 0.045564 0.059359 0.062755 0.038606 -0.007140 0.042684 0.040817 0.038511 0.004257 0.039526 0.037708 0.039595 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 12 13 17 21 C C C C C N C C C 0.192946 0.069773 -0.316385 -0.082634 0.082256 -0.388198 0.206283 0.114872 0.121087 0.00000 157.814 -4.423 127.193 2.820 -2.742 111.496 126.121 -4.055 103.899 0.483 -1.470 93.675 -14.4474 -0.0009 -0.0006 0.0006 7.3743 14.6208 59.7613 169.4421 199.4760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7478 169.4416 199.4758 244.1293 248.5449 282.2337 318.9154 332.2898 368.0684 399.3431 429.1398 471.9371 520.0843 598.7630 714.9575 745.8990 779.3989 804.3140 905.5410 945.3273 955.3184 983.7439 987.4679 1000.3363 1016.8670 1043.5959 1079.8655 1136.6999 1153.1227 1167.8996 1188.8283 1228.2596 1266.8398 1281.3861 1328.3835 1356.7793 1362.2866 1372.0511 1382.2125 1384.3241 1422.5001 1434.1247 1440.7297 1446.6869 1448.6915 1451.8597 1455.5115 1460.2176 1472.3277 1491.0371 1731.9184 3013.7614 3044.8913 3047.1062 3054.8417 3063.4650 3115.2581 3121.1015 3132.0173 3135.6921 3140.8628 3145.6086 3149.5116 3168.8937 3180.0468 3199.5422 2.7505 2.6833 1.7669 1.2396 1.0592 1.2056 1.8981 2.4869 2.0346 1.9494 2.0441 3.4006 2.8866 3.0753 3.5681 2.0205 1.6430 2.8823 1.7220 1.4506 1.7636 1.5078 1.3244 1.5293 1.9322 1.6195 1.6570 1.3158 1.6688 1.2746 1.8709 2.4994 1.9309 1.7239 1.8875 1.5770 2.3120 1.3735 1.3053 1.4403 1.3601 1.1428 1.0473 1.1134 1.1550 1.0705 1.1107 1.0910 1.1421 1.2289 7.0449 1.0493 1.0363 1.0394 1.0620 1.0679 1.1043 1.0881 1.1041 1.1042 1.1046 1.1000 1.1029 1.1063 1.0871 1.0981 0.0058 0.0454 0.0414 0.0435 0.0386 0.0566 0.1137 0.1618 0.1624 0.1832 0.2218 0.4463 0.4600 0.6496 1.0746 0.6623 0.5880 1.0986 0.8320 0.7637 0.9483 0.8597 0.7609 0.9016 1.1771 1.0392 1.1384 1.0017 1.3074 1.0243 1.5579 2.2216 1.8258 1.6677 1.9624 1.7105 2.5279 1.5234 1.4693 1.6262 1.6216 1.3849 1.2808 1.3729 1.4282 1.3295 1.3863 1.3706 1.4586 1.6097 12.4503 5.6151 5.6609 5.6860 5.8394 5.9047 6.3142 6.2452 6.3812 6.3967 6.4204 6.4129 6.4457 6.5454 6.4774 6.6234 5.7188 11.9270 0.2929 1.1623 0.7430 0.3780 0.7483 4.0937 12.6378 0.6864 3.0002 3.4661 5.1562 16.8664 8.2061 18.5179 63.1690 21.8077 1.5008 1.4106 17.2615 13.3708 24.8541 8.5705 15.0173 14.7424 34.5883 5.7753 87.8966 3.5530 24.7128 23.3811 3.3786 5.8291 31.0181 31.4941 58.5841 12.3809 1.7091 10.0176 48.2927 10.5328 0.5662 4.6005 6.0569 27.9547 21.0801 10.9106 10.7487 34.8954 199.4502 126.7967 35.6882 48.3895 40.7862 75.9128 58.8335 47.3349 23.3693 64.7071 49.6480 52.3244 26.4698 29.5652 6.2322 29.7260 0.01 0.01 -0.12 0.04 -0.04 -0.07 0.02 -0.01 -0.01 0.01 -0.04 -0.10 0.01 -0.01 -0.09 0.04 -0.04 -0.09 -0.03 0.13 -0.15 0.01 -0.05 -0.23 -0.01 -0.06 -0.15 -0.01 0.00 -0.12 0.08 -0.07 -0.07 0.04 0.01 -0.03 -0.14 0.03 0.23 -0.08 0.04 0.38 -0.11 0.04 0.34 -0.38 0.04 0.18 0.13 0.04 0.07 0.11 0.04 0.12 0.15 0.06 0.15 0.22 0.04 0.01 -0.10 -0.01 0.07 -0.11 0.03 0.15 -0.09 0.01 0.10 -0.17 -0.06 0.03 0.03 0.04 0.00 -0.05 -0.06 -0.09 -0.04 -0.03 -0.07 -0.03 -0.05 -0.11 0.00 0.03 0.12 -0.04 -0.08 -0.20 0.12 0.12 -0.05 0.01 0.02 0.00 -0.04 -0.07 -0.17 -0.01 0.06 0.21 -0.13 -0.13 -0.04 0.01 0.06 0.17 0.15 -0.01 -0.03 0.16 0.07 -0.31 0.04 0.06 0.02 0.36 -0.22 0.01 0.07 0.07 -0.01 0.04 0.05 -0.02 0.08 0.12 0.12 0.16 0.14 -0.10 -0.16 -0.06 0.03 -0.28 0.09 0.16 -0.06 -0.03 -0.06 -0.24 -0.28 0.07 0.04 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