Gaussian 16 GINC-EXP-1-22 ACOOKSY ABN ES64L-G16RevC.01 22-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 75 75 389 (5D, 7F) CC-pVDZ 114 114 C1[X(C17H19N3O)] C1[X(C17H19N3O)] RB3LYP CC-pVDZ FOpt # opt b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion=gd3bj 262.2013999999999 0 1 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/acooksy/job_28158314/Gau-101313.inp" -scrdir="/scratch/acooksy/job_28158314/" CPU=14,15,17,18,19,24,25,26,27,28,29,30,31,43,44,45 mem=400MW nprocshared=16 chk=ABN_b3_ccpVDZ_smd=dioxane.chk # opt b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion 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=16,11=2,25=1,30=1,70=32201,71=1,72=31,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=31/2 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=16,11=2,25=1,30=1,70=32205,71=1,72=31,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 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 ABN 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 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 16 18 18 18 18 22 22 23 23 23 24 24 24 27 27 27 30 30 30 39 2 12 38 3 39 15 16 16 17 38 6 11 15 7 39 8 9 10 13 11 22 14 37 19 20 21 38 23 24 25 26 27 28 29 30 31 32 33 34 35 36 40 1.4384 1.0938 1.3604 1.4341 1.3911 1.3218 1.3752 1.393 1.2277 1.4744 1.4379 1.4073 1.3693 1.4227 1.4039 1.0927 1.3709 1.4414 1.0876 1.4038 1.3729 1.0874 1.018 1.1025 1.0995 1.1026 1.4974 1.4616 1.4633 1.098 1.1015 1.5304 1.1017 1.0985 1.5301 1.1028 1.1008 1.1014 1.1029 1.1012 1.1016 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 12 1 1 3 2 2 15 16 16 17 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 3 3 3 4 19 19 19 20 20 21 10 10 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 34 34 35 1 1 4 2 2 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 15 16 16 16 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 38 38 38 39 39 39 12 38 38 3 39 39 15 16 16 17 38 38 11 15 15 7 39 39 8 9 9 10 13 13 11 22 22 10 14 14 5 4 37 37 20 21 38 21 38 38 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 18 18 6 40 40 117.6959 122.5324 119.7717 118.3129 124.9317 116.7554 124.6731 117.5371 117.7897 120.3295 115.6241 124.0464 120.2356 121.2621 118.5012 117.6665 118.3817 123.9511 118.7344 121.6075 119.658 121.2566 118.7321 120.011 117.7614 120.5943 121.6395 121.4623 116.4967 122.0408 118.5363 126.2589 117.5836 116.1575 108.8195 106.0251 110.8594 108.8078 111.3068 110.8513 120.3094 121.9425 117.455 106.7567 108.9098 114.2939 106.9266 109.7339 109.9254 109.2108 106.9509 114.1244 106.4056 110.1126 109.7112 110.0952 111.5157 111.2726 107.7877 108.1318 107.9005 110.0974 111.1417 111.8072 107.8888 108.0259 107.7335 119.7345 124.1438 116.1217 120.391 119.7522 119.8568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 38 38 2 2 12 12 1 1 39 39 1 1 3 3 2 16 2 2 15 15 17 17 38 38 16 16 17 17 11 11 15 15 6 6 15 15 6 11 5 5 39 39 5 5 7 7 6 6 8 8 7 7 13 13 9 9 22 22 9 9 11 11 19 19 20 20 21 21 10 10 10 24 24 24 10 10 10 23 23 23 22 22 22 25 25 25 26 26 26 22 22 22 28 28 28 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 2 2 2 38 38 38 38 3 3 3 3 39 39 39 39 15 15 16 16 16 16 16 16 16 16 38 38 38 38 6 6 6 6 11 11 11 11 15 15 7 7 7 7 39 39 39 39 9 9 9 9 10 10 10 10 11 11 11 11 22 22 22 22 38 38 38 38 38 38 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 3 39 3 39 4 18 4 18 15 16 15 16 6 40 6 40 5 5 4 37 4 37 3 37 3 37 1 18 1 18 7 39 7 39 10 14 10 14 3 3 8 9 8 9 2 40 2 40 10 13 10 13 11 22 11 22 5 14 5 14 23 24 23 24 1 4 1 4 1 4 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -179.9301 0.1394 0.0978 -179.8327 0.0182 179.9755 -179.9533 0.004 179.954 -0.1136 -0.1097 179.8226 179.9348 -0.0504 0.0033 -179.9819 0.1795 -179.7527 0.0153 -179.8903 179.9525 0.0468 -179.8651 0.0417 0.0974 -179.9958 -0.112 179.9274 179.8489 -0.1117 0.1316 -179.5813 179.7593 0.0464 -0.8078 179.3809 179.5544 -0.257 -0.1442 179.4898 -179.7605 0.0744 -0.065 179.7699 0.0232 -179.9916 -179.6703 0.315 0.375 -179.8166 -179.7915 0.0169 -1.012 178.2038 179.1821 -1.6022 1.2229 -178.9762 -177.9842 1.8167 178.7901 5.167 -2.0251 -175.6481 -121.3647 58.5939 -0.0888 179.8698 121.1667 -58.8747 158.9374 43.8154 -79.5426 -27.1596 -142.2817 94.3603 -45.8379 -160.6018 77.8755 140.3654 25.6016 -95.9212 176.4212 56.8246 -63.7081 -63.7126 176.6909 56.1582 53.6127 -65.9838 173.4835 -178.4994 62.0163 -58.4126 -55.2734 -174.7577 64.8134 61.515 -57.9693 -178.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 410 A 389 A 826 410 1571.4001195354 40 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00363 0.00796 0.00813 0.00877 0.01026 0.01446 0.01487 0.01680 0.01766 0.01807 0.01826 0.01874 0.01908 0.01910 0.01914 0.01985 0.02001 0.02011 0.02029 0.02059 0.02098 0.02125 0.02157 0.02209 0.02313 0.03275 0.04042 0.04679 0.05070 0.05389 0.05462 0.05466 0.05579 0.05598 0.07147 0.07351 0.09769 0.09823 0.13006 0.13136 0.14699 0.15668 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16046 0.16089 0.16108 0.19186 0.21635 0.22022 0.22569 0.23188 0.23668 0.23936 0.24102 0.24713 0.24828 0.24913 0.24998 0.25000 0.25076 0.27249 0.29383 0.29487 0.32567 0.32895 0.33372 0.33373 0.33399 0.33402 0.33414 0.33519 0.33538 0.33567 0.33580 0.33622 0.33723 0.33749 0.33912 0.34384 0.34432 0.34505 0.34852 0.35149 0.35358 0.35763 0.36456 0.37975 0.38436 0.39510 0.40009 0.42047 0.43078 0.43548 0.44487 0.44816 0.45935 0.46908 0.49586 0.49983 0.51640 0.53154 0.53942 0.62136 0.91920 -9.61662770e-07 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 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.71874 2.06735 2.57028 2.71324 2.62619 2.49529 2.60366 2.62707 2.32180 2.78805 2.71877 2.66489 2.58083 2.68660 2.65509 2.06512 2.59132 2.72265 2.05536 2.64974 2.60392 2.05420 1.92296 2.08354 2.07783 2.08360 2.82964 2.75906 2.75929 2.07914 2.08160 2.89180 2.08138 2.07838 2.89144 2.08389 2.08008 2.08084 2.08417 2.08042 2.08118 2.06623 2.05476 2.13796 2.09047 2.06713 2.18005 2.03601 2.18717 2.04612 2.04990 2.10370 2.01734 2.16214 2.09019 2.12713 2.06585 2.05706 2.06495 2.16116 2.07300 2.12281 2.08737 2.11690 2.06970 2.09658 2.05224 2.10150 2.12937 2.12695 2.02538 2.13086 2.05442 2.20773 2.04146 2.03400 1.89930 1.85003 1.93478 1.89907 1.94309 1.93474 2.10231 2.12167 2.05325 1.87044 1.89848 1.99970 1.85366 1.91445 1.92092 1.90807 1.86640 1.99915 1.84779 1.92244 1.91321 1.92179 1.94509 1.94265 1.88446 1.88432 1.88335 1.92384 1.94158 1.94478 1.88569 1.88508 1.88070 2.09010 2.16660 2.02649 2.09668 2.09247 2.09403 -3.14155 0.00102 0.00032 -3.14030 -0.00033 3.14131 3.14155 -0.00000 3.14022 -0.00108 -0.00226 3.13962 -3.13992 0.00074 0.00263 -3.13989 -0.00073 3.14057 0.00206 -3.14060 -3.13926 0.00127 -3.14133 0.00132 -0.00203 3.14062 0.00107 -3.14056 3.14029 -0.00135 -0.00337 -3.14001 3.13377 -0.00288 -0.01072 3.12795 3.13517 -0.00934 0.00332 3.14052 -3.13347 0.00473 0.00288 3.14107 -0.00027 -3.14093 -3.13660 0.00593 0.00769 -3.13520 -3.13733 0.00297 -0.02109 3.10704 3.12182 -0.03324 0.02252 -3.11597 -3.10538 0.03931 3.11411 0.09229 -0.04155 -3.06337 -2.11917 1.02246 -0.00222 3.13941 2.11440 -1.02715 2.76029 0.76313 -1.39462 -0.49648 -2.49365 1.63179 -0.79477 -2.78771 1.37208 2.46336 0.47042 -1.65297 3.09192 1.00116 -1.10225 -1.08716 3.10526 1.00185 0.94622 -1.14454 3.03523 -3.11585 1.07595 -1.02316 -0.95666 -3.04804 1.13604 1.06976 -1.02163 -3.12074 0.00003 0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00006 0.00004 0.00004 -0.00005 -0.00004 0.00006 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00012 0.00022 0.00022 0.00021 -0.00014 0.00000 -0.00000 -0.00011 0.00013 0.00023 -0.00000 0.00020 -0.00003 0.00002 -0.00020 0.00012 -0.00011 -0.00011 0.00006 0.00004 -0.00000 0.00000 -0.00000 -0.00002 -0.00016 -0.00021 -0.00002 -0.00002 -0.00008 0.00007 0.00008 0.00001 -0.00001 0.00003 0.00001 -0.00005 -0.00003 0.00009 -0.00002 -0.00013 0.00012 0.00001 -0.00012 0.00011 0.00001 -0.00034 0.00002 0.00032 0.00004 -0.00007 0.00003 -0.00008 -0.00022 0.00029 -0.00001 -0.00009 0.00010 -0.00005 0.00009 -0.00004 -0.00013 0.00016 -0.00003 0.00013 -0.00051 0.00038 -0.00001 -0.00007 0.00008 0.00044 0.00006 -0.00010 0.00004 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00017 -0.00048 0.00030 -0.00029 0.00023 0.00000 -0.00009 0.00019 -0.00006 -0.00037 0.00029 -0.00010 0.00006 -0.00026 0.00041 -0.00004 -0.00004 0.00002 0.00005 -0.00002 0.00004 -0.00015 0.00001 0.00015 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00020 -0.00006 -0.00013 0.00023 0.00010 0.00018 0.00006 0.00037 0.00018 0.00032 0.00013 -0.00004 -0.00036 0.00007 -0.00025 -0.00001 0.00014 -0.00013 0.00002 -0.00002 0.00029 -0.00002 -0.00003 -0.00031 -0.00032 -0.00103 -0.00102 0.00054 0.00055 -0.00070 -0.00053 0.00093 0.00111 0.00008 0.00009 -0.00012 -0.00011 -0.00026 -0.00018 -0.00008 0.00001 0.00004 -0.00015 0.00003 0.00007 0.00002 0.00005 0.00016 -0.00000 0.00017 0.00001 -0.00003 -0.00006 0.00001 -0.00002 -0.00015 -0.00016 -0.00012 -0.00012 0.00030 0.00021 0.00031 0.00023 0.00015 0.00023 0.00015 0.00022 0.00009 -0.00009 0.00009 -0.00009 0.00010 -0.00008 0.00049 0.00063 0.00053 0.00036 0.00051 0.00040 0.00010 0.00007 -0.00060 0.00019 0.00015 -0.00052 0.00034 0.00033 0.00030 0.00011 0.00011 0.00007 0.00008 0.00007 0.00004 0.00049 0.00056 0.00046 -0.00028 -0.00021 -0.00031 -0.00012 -0.00005 -0.00015 0.00006 0.00005 -0.00005 0.00004 -0.00027 -0.00026 -0.00021 0.00004 0.00000 0.00011 0.00009 -0.00017 -0.00026 0.00001 -0.00024 0.00004 -0.00002 0.00024 -0.00014 0.00008 0.00021 -0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00018 0.00001 0.00005 0.00011 -0.00007 -0.00009 0.00002 0.00001 -0.00004 -0.00001 0.00006 0.00003 -0.00009 0.00002 0.00014 -0.00017 0.00003 0.00009 -0.00010 0.00001 0.00033 0.00011 -0.00044 0.00002 0.00012 -0.00014 0.00017 0.00017 -0.00033 -0.00000 0.00012 -0.00012 0.00006 -0.00013 0.00007 0.00012 -0.00019 0.00007 -0.00006 0.00056 -0.00050 -0.00010 0.00010 -0.00001 -0.00041 -0.00017 0.00006 0.00011 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00052 -0.00036 0.00030 -0.00028 0.00019 0.00012 -0.00025 -0.00006 0.00039 -0.00027 0.00025 -0.00008 0.00014 -0.00046 0.00001 0.00011 0.00003 -0.00010 0.00002 -0.00008 0.00011 0.00008 -0.00015 -0.00005 0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00022 0.00009 0.00013 0.00008 -0.00003 -0.00001 -0.00013 0.00016 0.00012 0.00006 0.00002 -0.00027 -0.00001 -0.00017 0.00009 0.00025 0.00002 0.00014 -0.00009 0.00016 -0.00010 -0.00013 -0.00029 0.00011 -0.00005 -0.00057 -0.00042 0.00027 0.00042 -0.00027 -0.00023 0.00060 0.00064 -0.00012 -0.00015 0.00014 0.00011 0.00022 0.00022 -0.00004 -0.00004 -0.00013 0.00013 0.00007 -0.00002 0.00010 0.00000 -0.00012 0.00011 -0.00014 0.00009 0.00008 0.00019 -0.00001 0.00010 0.00001 0.00004 -0.00011 -0.00007 -0.00016 -0.00016 -0.00020 -0.00020 -0.00075 0.00004 -0.00071 0.00008 -0.00005 -0.00009 -0.00004 -0.00008 -0.00003 -0.00007 0.00008 -0.00007 0.00009 -0.00062 -0.00077 -0.00061 -0.00056 -0.00051 0.00011 0.00020 0.00025 0.00088 -0.00054 -0.00050 -0.00049 -0.00022 -0.00017 -0.00016 -0.00026 -0.00022 -0.00021 -0.00019 -0.00024 -0.00019 0.00063 0.00057 0.00063 0.00034 0.00028 0.00034 0.00005 0.00001 -0.00004 -0.00009 -0.00005 -0.00004 -0.00001 -0.00010 0.00001 0.00010 -0.00002 -0.00004 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00011 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00013 -0.00011 0.00006 0.00004 -0.00010 0.00009 -0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00007 0.00005 -0.00012 -0.00011 0.00004 0.00007 0.00004 -0.00011 -0.00003 0.00014 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00007 0.00004 -0.00005 0.00001 -0.00005 0.00019 0.00002 -0.00006 -0.00012 0.00002 0.00002 0.00015 -0.00003 -0.00012 -0.00005 -0.00004 0.00007 0.00005 -0.00005 0.00000 -0.00004 -0.00004 0.00009 -0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00031 0.00007 0.00017 -0.00007 0.00052 0.00030 0.00038 0.00015 -0.00032 -0.00037 -0.00010 -0.00015 0.00024 0.00016 0.00000 -0.00007 0.00014 0.00020 -0.00015 -0.00031 -0.00020 -0.00036 -0.00161 -0.00144 0.00081 0.00098 -0.00097 -0.00076 0.00154 0.00175 -0.00005 -0.00006 0.00002 0.00000 -0.00005 0.00003 -0.00011 -0.00003 -0.00009 -0.00002 0.00010 0.00004 0.00012 0.00006 0.00004 0.00011 0.00002 0.00010 0.00006 0.00013 -0.00000 0.00007 -0.00015 -0.00012 -0.00023 -0.00019 0.00014 0.00006 0.00011 0.00002 -0.00060 0.00027 -0.00056 0.00030 0.00004 -0.00018 0.00005 -0.00017 0.00007 -0.00015 0.00057 0.00056 0.00062 -0.00026 -0.00027 -0.00021 -0.00046 -0.00045 -0.00049 0.00039 0.00040 0.00036 -0.00020 -0.00016 -0.00019 -0.00010 -0.00006 -0.00009 -0.00018 -0.00014 -0.00017 0.00030 0.00032 0.00027 0.00035 0.00037 0.00032 0.00022 0.00023 0.00018 2.71880 2.06735 2.57024 2.71315 2.62614 2.49525 2.60365 2.62697 2.32181 2.78816 2.71875 2.66485 2.58079 2.68660 2.65505 2.06512 2.59132 2.72268 2.05534 2.64972 2.60402 2.05419 1.92297 2.08354 2.07783 2.08360 2.82963 2.75902 2.75925 2.07913 2.08162 2.89183 2.08138 2.07837 2.89147 2.08389 2.08007 2.08084 2.08418 2.08042 2.08119 2.06623 2.05476 2.13791 2.09051 2.06710 2.18005 2.03603 2.18716 2.04624 2.04979 2.10376 2.01738 2.16204 2.09029 2.12707 2.06582 2.05705 2.06499 2.16114 2.07301 2.12277 2.08740 2.11689 2.06967 2.09662 2.05231 2.10155 2.12924 2.12684 2.02541 2.13093 2.05445 2.20762 2.04142 2.03414 1.89932 1.85001 1.93477 1.89908 1.94309 1.93474 2.10224 2.12171 2.05320 1.87046 1.89843 1.99990 1.85368 1.91439 1.92080 1.90810 1.86642 1.99930 1.84776 1.92232 1.91315 1.92176 1.94516 1.94270 1.88441 1.88433 1.88330 1.92380 1.94167 1.94478 1.88565 1.88508 1.88070 2.09011 2.16661 2.02646 2.09666 2.09250 2.09403 -3.14124 0.00109 0.00049 -3.14037 0.00020 -3.14158 -3.14126 0.00015 3.13990 -0.00145 -0.00236 3.13947 -3.13968 0.00091 0.00263 -3.13996 -0.00059 3.14077 0.00191 -3.14091 -3.13947 0.00090 3.14025 -0.00012 -0.00122 -3.14159 0.00010 -3.14132 -3.14136 0.00040 -0.00342 -3.14007 3.13379 -0.00287 -0.01077 3.12798 3.13506 -0.00937 0.00323 3.14050 -3.13337 0.00477 0.00300 3.14113 -0.00023 -3.14082 -3.13657 0.00602 0.00774 -3.13507 -3.13734 0.00304 -0.02123 3.10693 3.12159 -0.03343 0.02267 -3.11591 -3.10527 0.03934 3.11351 0.09256 -0.04211 -3.06307 -2.11913 1.02228 -0.00217 3.13924 2.11447 -1.02730 2.76086 0.76369 -1.39400 -0.49675 -2.49391 1.63158 -0.79523 -2.78816 1.37160 2.46375 0.47082 -1.65261 3.09171 1.00099 -1.10244 -1.08726 3.10520 1.00176 0.94604 -1.14468 3.03506 -3.11555 1.07626 -1.02289 -0.95631 -3.04768 1.13635 1.06997 -1.02140 -3.12055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000018 0.001773 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.536313e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 16 18 18 18 18 22 22 23 23 23 24 24 24 27 27 27 30 30 30 39 2 12 38 3 39 15 16 16 17 38 6 11 15 7 39 8 9 10 13 11 22 14 37 19 20 21 38 23 24 25 26 27 28 29 30 31 32 33 34 35 36 40 1.4387 1.094 1.3601 1.4358 1.3897 1.3205 1.3778 1.3902 1.2286 1.4754 1.4387 1.4102 1.3657 1.4217 1.405 1.0928 1.3713 1.4408 1.0877 1.4022 1.3779 1.087 1.0176 1.1026 1.0995 1.1026 1.4974 1.46 1.4602 1.1002 1.1015 1.5303 1.1014 1.0998 1.5301 1.1027 1.1007 1.1011 1.1029 1.1009 1.1013 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 12 1 1 3 2 2 15 16 16 17 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 3 3 3 4 19 19 19 20 20 21 10 10 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 34 34 35 1 1 4 2 2 6 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 15 16 16 16 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 38 38 38 39 39 39 12 38 38 3 39 39 15 16 16 17 38 38 11 15 15 7 39 39 8 9 9 10 13 13 11 22 22 10 14 14 5 4 37 37 20 21 38 21 38 38 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 18 18 6 40 40 117.729 122.4959 119.7751 118.4376 124.9076 116.6547 125.3155 117.2339 117.4506 120.5333 115.585 123.8816 119.7593 121.8755 118.3647 117.8607 118.3132 123.8255 118.774 121.6282 119.5975 121.2895 118.5852 120.1253 117.5846 120.4069 122.0038 121.8651 116.0455 122.0891 117.7096 126.4935 116.9669 116.5396 108.8219 105.9988 110.855 108.8087 111.3311 110.8522 120.4535 121.5629 117.6427 107.1686 108.7747 114.5746 106.2069 109.6897 110.0605 109.3246 106.9368 114.5426 105.8704 110.1476 109.6186 110.1107 111.4454 111.3056 107.9716 107.9636 107.9077 110.228 111.2442 111.4277 108.0421 108.007 107.7564 119.754 124.1368 116.1092 120.1312 119.8898 119.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 38 38 2 2 12 12 1 1 39 39 1 1 3 3 2 16 2 2 15 15 17 17 38 38 16 16 17 17 11 11 15 15 6 6 15 15 6 11 5 5 39 39 5 5 7 7 6 6 8 8 7 7 13 13 9 9 22 22 9 9 11 11 19 19 20 20 21 21 10 10 10 24 24 24 10 10 10 23 23 23 22 22 22 25 25 25 26 26 26 22 22 22 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 2 38 38 38 38 3 3 3 3 39 39 39 39 15 15 16 16 16 16 16 16 16 16 38 38 38 38 6 6 6 6 11 11 11 11 15 15 7 7 7 7 39 39 39 39 9 9 9 9 10 10 10 10 11 11 11 11 22 22 22 22 38 38 38 38 38 38 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 3 39 3 39 4 18 4 18 15 16 15 16 6 40 6 40 5 5 4 37 4 37 3 37 3 37 1 18 1 18 7 39 7 39 10 14 10 14 3 3 8 9 8 9 2 40 2 40 10 13 10 13 11 22 11 22 5 14 5 14 23 24 23 24 1 4 1 4 1 4 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -179.9974 0.0583 0.0184 -179.9259 -0.0188 -180.0164 -180.0026 -0.0002 179.9214 -0.0619 -0.1297 179.887 -179.9042 0.0426 0.1506 -179.9026 -0.0416 179.9416 0.118 -179.9429 -179.8666 0.0725 180.0151 0.0757 -0.1164 -180.0558 0.0616 -179.9407 -180.0749 -0.0771 -0.193 -179.9094 179.5517 -0.1648 -0.6141 179.2184 179.6323 -0.5352 0.1904 179.9385 -179.5345 0.2708 0.165 179.9703 -0.0155 -179.9623 -179.7137 0.3395 0.4403 -179.6336 -179.7559 0.1702 -1.2081 178.0205 178.8669 -1.9044 1.2903 -178.532 -177.9251 2.2525 178.4256 5.2879 -2.3806 -175.5183 -121.4198 58.5825 -0.1273 179.875 121.1464 -58.8512 158.153 43.724 -79.9059 -28.4464 -142.8754 93.4947 -45.537 -159.7242 78.6147 141.14 26.9528 -94.7084 177.1539 57.362 -63.1544 -62.2897 177.9184 57.402 54.2144 -65.5775 173.9061 -178.5253 61.6472 -58.6227 -54.8125 -174.64 65.0901 61.2925 -58.5351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438354 0.000000 2.466228 1.434127 0.000000 2.452342 2.865945 2.469314 0.000000 4.225314 2.791954 2.313357 4.780010 0.000000 3.777360 2.425321 2.747841 5.065625 1.437947 0.000000 5.002148 3.753386 4.166961 6.477237 2.447780 1.422716 0.000000 5.168159 4.122273 4.836155 6.967444 3.438394 2.170946 1.092741 0.000000 6.204783 4.863196 4.965878 7.399342 2.810852 2.438791 1.370857 2.134434 0.000000 6.509823 5.081138 4.764753 7.228059 2.452227 2.864472 2.450981 3.439873 1.441375 0.000000 5.631537 4.199160 3.590444 6.005647 1.407263 2.466991 2.807535 3.900264 2.435848 1.403842 0.000000 1.093820 2.174346 3.446501 3.451601 4.887727 4.143242 5.163617 5.096043 6.468610 6.990650 6.283023 0.000000 7.115531 5.827529 6.028293 8.442448 3.898429 3.413951 2.120308 2.434417 1.087642 2.197441 3.425742 7.273637 0.000000 6.164132 4.779157 3.874512 6.113631 2.127977 3.428470 3.893952 4.986621 3.444002 2.184710 1.087406 6.936614 4.358403 0.000000 3.710207 2.441497 1.321849 3.630737 1.369303 2.446693 3.714674 4.607615 4.179862 3.683310 2.386293 4.602294 5.267488 2.556194 0.000000 2.752516 2.402413 1.375223 1.392958 3.564233 4.122998 5.542004 6.195067 6.303760 5.975823 4.695295 3.846034 7.376187 4.734862 2.309454 0.000000 3.588743 4.092532 3.562413 1.227736 5.830072 6.242803 7.661849 8.184333 8.527848 8.250395 6.963732 4.503754 9.586298 6.930130 4.580837 2.274832 0.000000 2.525764 3.854706 4.347549 2.521912 6.506990 6.268448 7.526014 7.670724 8.705940 8.899489 7.877924 2.759221 9.635877 8.220765 5.664913 3.774679 2.839927 0.000000 3.252359 4.487955 4.828968 2.799936 7.028706 6.881231 8.158889 8.339015 9.303606 9.433893 8.365952 3.533771 10.248911 8.640548 6.110754 4.103324 2.813920 1.102546 0.000000 2.662388 4.098691 4.897070 3.463519 6.873043 6.405441 7.541888 7.528369 8.805159 9.170973 8.274931 2.434180 9.661222 8.739676 6.212316 4.579552 3.923646 1.099474 1.790684 0.000000 3.251226 4.487320 4.828566 2.801857 7.029027 6.881613 8.160998 8.341985 9.306596 9.435002 8.368449 3.531943 10.253221 8.644949 6.110320 4.103892 2.818720 1.102561 1.761368 1.790566 0.000000 7.857241 6.422711 5.992035 8.426063 3.712507 4.236951 3.697166 4.576974 2.444744 1.372911 2.424402 8.360796 2.694995 2.712405 4.810377 7.119027 9.385395 10.212106 10.724101 10.519625 10.720011 0.000000 8.476864 7.046571 6.334555 8.638993 4.255054 5.145649 4.909974 5.880529 3.788320 2.459004 2.848082 9.122228 4.152058 2.533778 5.040042 7.265558 9.461842 10.672277 11.116758 11.112428 11.115475 1.461635 0.000000 8.902932 7.494749 7.244703 9.706971 4.932140 5.151088 4.253623 4.881543 2.882883 2.480333 3.774236 9.280655 2.534137 4.169637 6.138128 8.442052 10.716464 11.339083 11.877428 11.550109 11.886754 1.463333 2.499994 0.000000 9.488289 8.056375 7.365864 9.664440 5.270651 6.087902 5.716100 6.618332 4.493688 3.307876 3.871404 10.110278 4.649964 3.571390 6.074069 8.289749 10.473753 11.697720 12.170229 12.127933 12.110135 2.065750 1.097981 2.525608 0.000000 8.044814 6.642495 5.806423 8.016472 3.912503 4.973982 4.981769 6.011141 4.046726 2.648712 2.585782 8.761601 4.597103 2.024440 4.501784 6.636155 8.781247 10.135515 10.606717 10.637435 10.489768 2.095962 1.101451 3.336006 1.767191 0.000000 8.732887 7.340569 6.530159 8.710085 4.649778 5.635599 5.540429 6.519877 4.532718 3.240633 3.350341 9.430646 4.946905 2.853615 5.250787 7.343250 9.456304 10.818249 11.118421 11.312925 11.334667 2.513770 1.530388 3.399652 2.163883 2.168918 0.000000 8.765310 7.400013 7.318807 9.780934 5.034145 5.004741 3.933915 4.394983 2.632068 2.695283 4.064054 9.044150 2.023504 4.643179 6.318193 8.579789 10.844283 11.245287 11.863575 11.374221 11.772290 2.101439 3.330408 1.101706 3.350907 3.958878 4.397831 0.000000 9.814511 8.392732 8.037345 10.476884 5.745233 6.100146 5.271620 5.917386 3.906213 3.327264 4.484753 10.238066 3.567596 4.675751 6.865800 9.172482 11.436871 12.214238 12.757361 12.470649 12.711878 2.070110 2.523392 1.098495 2.066994 3.370669 3.495452 1.761835 0.000000 9.310124 7.942526 7.781586 10.215179 5.529543 5.615500 4.640182 5.127438 3.382010 3.247872 4.488799 9.625981 2.885330 4.925410 6.741508 8.991936 11.240607 11.750582 12.198941 11.913784 12.410687 2.512544 3.411464 1.530111 3.528390 4.403459 3.702653 2.171250 2.163733 0.000000 9.332237 7.972207 7.013021 9.039213 5.336348 6.463540 6.502683 7.516763 5.541229 4.182421 4.078997 10.107251 5.994619 3.341564 5.723202 7.664972 9.670284 11.279018 11.537781 11.856745 11.734902 3.450327 2.172101 4.333195 2.528082 2.468229 1.102811 5.326382 4.233459 4.704738 0.000000 7.871895 6.515984 5.693349 7.820651 3.962241 4.984506 5.067821 6.064216 4.268749 3.034525 2.839997 8.587781 4.849372 2.364602 4.466109 6.481283 8.568455 9.906419 10.153298 10.409553 10.467331 2.785472 2.188471 3.856181 3.089048 2.567379 1.100752 4.761073 4.217754 4.017209 1.780318 0.000000 9.419291 8.029516 7.334523 9.549320 5.378016 6.189463 5.899688 6.782867 4.802759 3.710590 4.107890 10.047342 5.014257 3.803320 6.097839 8.208603 10.331253 11.565122 11.842987 12.003964 12.145172 2.832733 2.185888 3.263709 2.496653 3.090632 1.101360 4.347647 3.310408 3.165285 1.784701 1.780422 0.000000 10.183851 8.842165 8.772007 11.213056 6.515005 6.471735 5.361304 5.684084 4.136379 4.209219 5.514942 10.425002 3.405810 5.984105 7.767513 10.013888 12.264029 12.656310 13.130371 12.761190 13.325435 3.450783 4.331831 2.171950 4.245222 5.327667 4.682193 2.481293 2.513369 1.102897 5.621202 5.080955 4.046654 0.000000 9.716647 8.339457 8.031658 10.412280 5.843650 6.132350 5.337683 5.927877 4.115629 3.681582 4.715376 10.114753 3.819471 4.945693 6.929691 9.152593 11.370594 12.082318 12.451987 12.318776 12.752225 2.815835 3.269481 2.183914 3.361811 4.345140 3.142990 3.091891 2.505514 1.101246 4.062437 3.532405 2.360133 1.781931 0.000000 8.570112 7.253614 7.223981 9.621385 5.061623 4.963134 3.952533 4.350948 2.870886 3.054685 4.239051 8.822842 2.404324 4.840713 6.300564 8.468737 10.683379 11.014121 11.441005 11.122615 11.732422 2.799513 3.890427 2.192502 4.264709 4.778146 4.064040 2.567032 3.092783 1.101592 5.140493 4.082237 3.621936 1.783762 1.779117 0.000000 3.770433 3.320317 2.055279 2.055972 3.842655 4.688324 6.069439 6.835041 6.652419 6.107364 4.741145 4.864029 7.739521 4.545333 2.477337 1.018035 2.466043 4.572138 4.782813 5.464193 4.784072 7.119536 7.058861 8.512145 8.060140 6.360323 7.052731 8.750505 9.154048 9.102686 7.235039 6.218637 7.974810 10.158877 9.164663 8.672524 0.000000 1.360373 2.454385 2.852462 1.474377 5.021568 4.878303 6.196830 6.463843 7.313880 7.431702 6.384640 2.127152 8.281248 6.726836 4.172070 2.427028 2.389140 1.497403 2.152569 2.155807 2.152480 8.731790 9.174914 9.885527 10.201523 8.645008 9.337486 9.828504 10.744968 10.327441 9.810932 8.443016 10.095154 11.255114 10.644388 9.630151 3.343495 0.000000 2.509072 1.391100 2.405851 4.255035 2.440879 1.403919 2.495219 2.739903 3.741070 4.267303 3.731684 2.748669 4.612947 4.568012 2.816640 3.650858 5.480225 5.034623 5.698553 5.065585 5.698480 5.639912 6.504057 6.532350 7.463534 6.256585 6.921235 6.325660 7.492805 6.931288 7.698855 6.181499 7.493147 7.750992 7.451295 6.195525 4.456321 3.745943 0.000000 2.766846 2.154086 3.409507 4.926403 3.438732 2.166723 2.752581 2.543728 4.116260 4.930435 4.627087 2.554487 4.803315 5.542479 3.909976 4.548974 6.147559 5.193658 5.901337 4.988457 5.901261 6.283128 7.291575 6.994470 8.204584 7.125415 7.752425 6.660492 7.997062 7.305199 8.594715 7.042701 8.235178 8.018743 7.921531 6.495148 5.426450 4.120084 1.093340 0.000000 C17H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8986074 0.1314975 0.1174298 -19.10089 -14.36648 -14.35170 -14.31436 -10.28301 -10.26366 -10.23630 -10.22385 -10.22280 -10.22030 -10.20622 -10.20284 -10.20038 -10.19835 -10.19580 -10.19219 -10.18998 -10.18302 -10.18043 -10.17991 -10.17208 -1.03314 -0.97124 -0.95625 -0.90852 -0.84172 -0.83069 -0.79314 -0.77397 -0.76047 -0.74120 -0.72296 -0.69017 -0.65835 -0.64134 -0.63785 -0.63064 -0.60197 -0.58863 -0.55503 -0.53364 -0.52220 -0.50937 -0.48672 -0.47935 -0.46291 -0.45025 -0.44871 -0.44324 -0.43912 -0.43488 -0.42531 -0.41735 -0.41028 -0.40983 -0.40074 -0.39274 -0.38855 -0.38451 -0.38018 -0.37030 -0.36824 -0.36513 -0.35761 -0.35033 -0.34759 -0.33284 -0.32541 -0.30499 -0.28168 -0.26184 -0.25128 -0.24338 -0.21952 -0.18863 -0.06390 -0.01799 0.00640 0.02341 0.05226 0.07136 0.07301 0.07978 0.08471 0.08885 0.09075 0.09768 0.10355 0.11959 0.12647 0.12853 0.13508 0.13792 0.14502 0.15415 0.15965 0.16596 0.16970 0.17226 0.18431 0.20393 0.20823 0.21366 0.21972 0.22204 0.23855 0.24222 0.25333 0.26002 0.27491 0.28672 0.30055 0.30781 0.31216 0.32538 0.33888 0.34574 0.36484 0.37447 0.39401 0.40363 0.41120 0.41940 0.42447 0.42649 0.44335 0.44456 0.44541 0.44853 0.45910 0.46273 0.47412 0.47960 0.48365 0.48561 0.49692 0.49777 0.50090 0.51199 0.51496 0.51741 0.53004 0.53447 0.53639 0.54446 0.55753 0.55906 0.56684 0.57839 0.58402 0.58836 0.59648 0.60440 0.60639 0.61541 0.62670 0.63203 0.63451 0.63577 0.64179 0.64593 0.64916 0.65649 0.65996 0.66192 0.66483 0.66961 0.67978 0.68435 0.68566 0.69657 0.69793 0.70305 0.71396 0.72305 0.72775 0.73383 0.74147 0.74391 0.75883 0.76860 0.77452 0.81405 0.81884 0.82587 0.83883 0.84279 0.85076 0.86600 0.86852 0.87228 0.88367 0.89243 0.89412 0.90669 0.91790 0.93039 0.93904 0.94389 0.95175 0.95413 0.95929 0.97898 0.98616 0.99535 1.00098 1.02221 1.02571 1.03977 1.04080 1.05844 1.06707 1.07126 1.08615 1.09201 1.10797 1.11387 1.12937 1.14801 1.15156 1.15898 1.16554 1.17655 1.18226 1.18865 1.20948 1.22141 1.24045 1.25070 1.26345 1.28222 1.29590 1.32413 1.33912 1.35725 1.37379 1.38287 1.39073 1.40232 1.40970 1.42366 1.42568 1.43303 1.43933 1.44774 1.45414 1.46235 1.47278 1.48180 1.48940 1.49885 1.50627 1.51714 1.53570 1.53874 1.54800 1.55945 1.57132 1.57344 1.58090 1.59261 1.60205 1.61170 1.61579 1.61757 1.62756 1.63022 1.63194 1.64387 1.64565 1.65253 1.65431 1.66200 1.66626 1.66957 1.67554 1.68182 1.68829 1.69781 1.70038 1.71005 1.71402 1.71971 1.72666 1.72960 1.73416 1.74170 1.74756 1.75523 1.75790 1.77705 1.77772 1.79115 1.79767 1.80277 1.81196 1.81826 1.82622 1.83005 1.84282 1.85712 1.86615 1.87238 1.89035 1.89488 1.90032 1.92002 1.93133 1.93557 1.95202 1.96512 1.97427 1.99008 1.99488 2.02715 2.03145 2.03428 2.04426 2.04909 2.06671 2.07813 2.08327 2.09273 2.10389 2.10630 2.11079 2.13336 2.15496 2.17269 2.17913 2.19913 2.20841 2.21320 2.21593 2.22693 2.23008 2.24027 2.25599 2.26307 2.26606 2.28148 2.29369 2.32355 2.33298 2.34794 2.36543 2.37711 2.41646 2.42321 2.42418 2.43499 2.43990 2.45628 2.45754 2.47930 2.48593 2.49034 2.49250 2.51162 2.52338 2.53763 2.55539 2.55806 2.56399 2.58251 2.60489 2.62483 2.63154 2.65081 2.69279 2.69842 2.72137 2.73291 2.74778 2.76491 2.79740 2.81723 2.84329 2.88621 2.91957 2.99135 3.00942 3.08049 3.10485 3.28998 3.43560 3.44968 3.51447 3.54877 1-A. -6.8561 -3.4088 -0.0095 7.6567 -117.1397 -117.4098 -127.1589 -17.5151 1.9431 -1.0601 3.4297 3.1597 -6.5894 -17.5151 1.9431 -1.0601 -229.3750 -7.6384 0.6971 -29.5437 -81.8258 -8.0399 5.0642 10.0425 -1.7381 -0.6319 -10246.1453 -1449.1221 -298.7949 -500.2174 68.1156 -42.5049 -11.1797 3.0214 -1.6062 -2035.4878 -1768.8724 -316.8497 -16.0525 11.0877 16.6331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438698 0.000000 2.469547 1.435783 0.000000 2.453257 2.866049 2.471685 0.000000 4.219054 2.785743 2.299100 4.767970 0.000000 3.775261 2.421920 2.739969 5.060253 1.438709 0.000000 4.999317 3.748867 4.157910 6.471069 2.450062 1.421687 0.000000 5.166318 4.118405 4.828797 6.963037 3.440457 2.170516 1.092812 0.000000 6.202467 4.859521 4.956561 7.392870 2.815070 2.438491 1.371268 2.134217 0.000000 6.508475 5.079133 4.756461 7.221892 2.458161 2.865175 2.451194 3.439540 1.440764 0.000000 5.628476 4.195939 3.581679 5.998808 1.410199 2.464271 2.803255 3.896047 2.431640 1.402183 0.000000 1.093992 2.175162 3.449837 3.452714 4.884231 4.143483 5.163362 5.096716 6.468838 6.991569 6.281582 0.000000 7.111672 5.822389 6.018461 8.435370 3.902597 3.412424 2.119099 2.431421 1.087651 2.198128 3.422799 7.271973 0.000000 6.157631 4.773035 3.862416 6.102313 2.125202 3.423670 3.889110 4.981836 3.440325 2.183394 1.087035 6.931857 4.356757 0.000000 3.715684 2.448877 1.320452 3.627102 1.365716 2.451583 3.717096 4.611624 4.180275 3.682451 2.384070 4.609759 5.267877 2.546317 0.000000 2.751698 2.402158 1.377798 1.390184 3.553148 4.117668 5.535576 6.189810 6.297474 5.970683 4.690213 3.845407 7.369450 4.725864 2.306354 0.000000 3.589249 4.093682 3.566742 1.228645 5.819868 6.238962 7.657093 8.181096 8.522914 8.245931 6.959117 4.503880 9.580838 6.921071 4.577880 2.275453 0.000000 2.525455 3.854495 4.350510 2.522568 6.497876 6.265338 7.522696 7.669199 8.702636 8.896279 7.872947 2.758959 9.631447 8.211481 5.665550 3.772338 2.837913 0.000000 3.252322 4.487862 4.831377 2.800201 7.019666 6.878604 8.156329 8.338001 9.301454 9.432156 8.362172 3.534025 10.245576 8.631847 6.109898 4.100120 2.811385 1.102562 0.000000 2.662554 4.099168 4.900615 3.464583 6.866276 6.404227 7.540716 7.528943 8.804125 9.169941 8.271597 2.434262 9.658830 8.732190 6.215533 4.577823 3.921936 1.099542 1.790779 0.000000 3.250859 4.486964 4.831628 2.802124 7.018444 6.877336 8.156261 8.339578 9.301188 9.429024 8.361245 3.531520 10.247023 8.633674 6.109879 4.101965 2.815720 1.102591 1.761099 1.790654 0.000000 7.861668 6.426702 5.990628 8.426466 3.724738 4.242548 3.700489 4.578467 2.446251 1.377933 2.431617 8.366867 2.695703 2.721515 4.815302 7.121026 9.387683 10.214856 10.729028 10.524180 10.719395 0.000000 8.488280 7.057719 6.341494 8.647626 4.272251 5.155380 4.914850 5.883313 3.789604 2.463681 2.862351 9.134469 4.151203 2.553997 5.050905 7.276557 9.472838 10.682333 11.128827 11.123703 11.122541 1.460029 0.000000 8.895523 7.486901 7.233402 9.698160 4.934899 5.144867 4.244865 4.869897 2.873743 2.477304 3.773159 9.274179 2.524106 4.174107 6.135229 8.435173 10.710276 11.330986 11.871921 11.543102 11.875768 1.460152 2.498383 0.000000 9.496545 8.064873 7.369426 9.668238 5.286568 6.097696 5.723850 6.624431 4.500226 3.316654 3.884511 10.119925 4.656950 3.589071 6.081916 8.296360 10.479266 11.703383 12.178951 12.135356 12.111068 2.071365 1.100234 2.539627 0.000000 8.053985 6.652032 5.811518 8.021398 3.926965 4.982653 4.986599 6.015131 4.048000 2.650095 2.596671 8.771871 4.598156 2.041316 4.510041 6.644258 8.787900 10.142088 10.614302 10.645589 10.493674 2.092917 1.101534 3.334977 1.760801 0.000000 8.764366 7.370378 6.556148 8.740634 4.680604 5.658760 5.554544 6.530895 4.539921 3.252583 3.377511 9.462328 4.947367 2.885838 5.277432 7.374749 9.490002 10.850541 11.153325 11.345880 11.364143 2.516303 1.530277 3.394662 2.164903 2.170605 0.000000 8.747864 7.382866 7.300255 9.763888 5.031042 4.990323 3.916663 4.373914 2.616159 2.689014 4.058289 9.026888 2.006263 4.644832 6.310895 8.565662 10.829961 11.227137 11.847580 11.356566 11.752103 2.099895 3.332681 1.101417 3.366643 3.963170 4.395352 0.000000 9.808009 8.386536 8.030181 10.471997 5.751438 6.094309 5.260860 5.901772 3.895345 3.325960 4.488988 10.230944 3.553549 4.689268 6.867534 9.170816 11.435480 12.207534 12.755054 12.463778 12.701245 2.068173 2.528893 1.099832 2.086478 3.374478 3.500815 1.756496 0.000000 9.320580 7.950973 7.783500 10.221460 5.544077 5.625211 4.648576 5.133319 3.389314 3.256656 4.497033 9.638787 2.889962 4.933671 6.749113 8.997645 11.248931 11.760979 12.211786 11.926408 12.417862 2.515792 3.405238 1.530085 3.536537 4.398991 3.689771 2.171457 2.163526 0.000000 9.377337 8.014946 7.054034 9.086547 5.376279 6.494805 6.521761 7.532491 5.551010 4.196663 4.113417 10.151450 5.996000 3.384325 5.762729 7.713528 9.721927 11.326819 11.588758 11.904222 11.780272 3.451841 2.172153 4.326023 2.519288 2.474163 1.102747 5.323165 4.234413 4.686903 0.000000 7.911277 6.553627 5.724838 7.855633 3.998467 5.016024 5.090619 6.084807 4.283472 3.051217 2.871329 8.628344 4.857202 2.393639 4.496576 6.516250 8.605108 9.945258 10.193632 10.450091 10.503232 2.792215 2.187476 3.854353 3.090257 2.565607 1.100729 4.761312 4.225247 4.011575 1.782329 0.000000 9.445701 8.053530 7.355488 9.577169 5.403239 6.205921 5.906539 6.785548 4.803363 3.718189 4.129247 10.073506 5.006843 3.830071 6.119931 8.236624 10.363436 11.594121 11.875803 12.032994 12.171321 2.832734 2.186032 3.255027 2.505067 3.092218 1.101133 4.339200 3.315580 3.144964 1.782566 1.780302 0.000000 10.187293 8.843953 8.769032 11.214435 6.525204 6.474926 5.362557 5.681637 4.137768 4.214612 5.520203 10.429981 3.404143 5.991841 7.771834 10.015290 12.267954 12.660234 13.137311 12.766646 13.326218 3.453011 4.327853 2.173588 4.256299 5.325201 4.671157 2.480848 2.513134 1.102895 5.604038 5.076221 4.029051 0.000000 9.737504 8.357582 8.042307 10.428397 5.864634 6.149576 5.352149 5.940074 4.126800 3.693806 4.729541 10.138175 3.826315 4.958589 6.943426 9.167320 11.388890 12.103707 12.476675 12.342591 12.769533 2.819812 3.260947 2.184924 3.366205 4.337513 3.127399 3.092468 2.509671 1.100911 4.039304 3.525677 2.337670 1.783393 0.000000 8.581550 7.262167 7.223644 9.625958 5.073391 4.973943 3.964754 4.362691 2.881594 3.061595 4.242658 8.838120 2.414093 4.841097 6.305032 8.471258 10.689262 11.025213 11.453302 11.137065 11.740867 2.800604 3.880676 2.187528 4.269711 4.770332 4.047265 2.563519 3.089630 1.101314 5.121033 4.071982 3.596636 1.783322 1.778882 0.000000 3.769247 3.316540 2.050701 2.057242 3.823275 4.675880 6.055368 6.822760 6.637423 6.092859 4.727313 4.862989 7.724443 4.527416 2.462240 1.017585 2.473483 4.573719 4.784127 5.465473 4.786815 7.112229 7.061171 8.497476 8.057770 6.359559 7.075556 8.729901 9.146115 9.098517 7.276713 6.242610 7.995164 10.151565 9.168789 8.664032 0.000000 1.360135 2.454055 2.855470 1.475375 5.012101 4.874422 6.192410 6.460922 7.309622 7.427997 6.379543 2.127119 8.275877 6.717727 4.173058 2.425041 2.389016 1.497381 2.152507 2.156142 2.152495 8.734266 9.184994 9.877223 10.207479 8.652006 9.369094 9.810651 10.738714 10.336412 9.857872 8.481113 10.122948 11.257865 10.663878 9.639123 3.344051 0.000000 2.507887 1.389721 2.404801 4.253755 2.441600 1.405012 2.493815 2.737855 3.740938 4.269205 3.731700 2.748341 4.610550 4.565737 2.827349 3.649831 5.480068 5.033116 5.697578 5.064915 5.696507 5.646719 6.516502 6.526144 7.474824 6.268225 6.949692 6.309552 7.486562 6.942178 7.737487 6.219014 7.514717 7.754261 7.471391 6.208070 4.450547 3.744209 0.000000 2.767631 2.154368 3.409957 4.927198 3.440499 2.169066 2.752734 2.543032 4.117030 4.932698 4.626994 2.556101 4.801131 5.540392 3.920747 4.549042 6.148941 5.194518 5.902851 4.990137 5.901624 6.289276 7.302506 6.986794 8.214955 7.136005 7.778722 6.641947 7.987425 7.316176 8.630267 7.079027 8.254138 8.021049 7.941957 6.509826 5.422267 4.120533 1.093400 0.000000 C17H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8995816 0.1313295 0.1172914 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 6 6 6 6 6 6 6 1 6 6 6 1 1 1 7 7 8 6 1 1 1 7 6 6 1 1 6 1 1 6 1 1 1 1 1 1 1 6 6 1 -0.000044216 -0.000505044 0.000041410 -0.000582813 -0.001110905 0.000012021 0.006555723 -0.001656312 0.000065094 0.002304901 0.000186867 -0.000028995 -0.007811503 0.002066621 -0.000226854 0.002142750 -0.000339278 0.000039963 -0.000972769 -0.000231348 -0.000019796 0.000123211 -0.000133888 -0.000004864 0.000293941 0.000757637 0.000073441 -0.002666526 -0.000053797 0.000003614 0.001368703 -0.001393828 0.000532422 -0.000186013 -0.000137789 -0.000007575 0.000003445 -0.000149377 -0.000059495 -0.000731125 -0.000589985 -0.000176589 0.001284677 0.002114736 -0.000269171 -0.002905551 0.000514549 0.000044666 -0.001104621 0.000572732 0.000046635 0.000043255 -0.000009546 -0.000015748 -0.000025259 0.000010397 0.000000625 -0.000040260 -0.000036848 0.000003974 -0.000039874 0.000010371 0.000007317 0.004328895 0.001304359 0.000845086 -0.000800649 -0.001529635 -0.001755658 -0.003716582 -0.000294265 -0.001521908 0.000724275 0.001299925 0.000914227 0.000667273 -0.000168381 0.000568684 0.000152463 0.000326426 -0.000168809 0.000444443 0.000228179 0.000207624 0.000390680 -0.000123678 0.000494830 0.001201136 0.000167195 -0.000220170 0.000337541 -0.000060281 -0.000101346 0.000082845 -0.000146298 0.000119078 -0.000079371 0.000183471 0.000048902 -0.000016333 -0.000204013 -0.000130810 -0.000166979 -0.000039813 0.000036989 0.000047822 0.000206742 0.000582444 0.000767727 -0.000717335 0.000001887 0.000044602 -0.000237784 0.000014436 -0.001362092 -0.000015112 0.000003358 -0.000057772 -0.000065665 -0.000000938 0.007811503 0.001312441 7 -898.930868872 PT4031S 2024-01-22T12:50:22.000 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 35 36 37 38 39 40 C C C C C C C H C C C H H H N N O C H H H N C C H H C H H C H H H H H H H C C H 0.128463 -0.047803 0.143894 0.121594 0.016068 0.031053 0.015961 -0.036395 -0.000056 0.179207 -0.016296 -0.036770 -0.018139 -0.039253 -0.255693 -0.083065 -0.268352 0.068192 0.042989 0.011775 0.042959 -0.279888 0.064144 0.060532 0.012192 0.033967 -0.024268 0.030050 0.016784 -0.024632 0.023962 0.034492 0.027511 0.022808 0.030561 0.030552 0.095814 -0.194965 0.078535 -0.038483 -0.00000 -19.10070 -14.36661 -14.35140 -14.31586 -10.28306 -10.26425 -10.23633 -10.22319 -10.22304 -10.22017 -10.20659 -10.20306 -10.20102 -10.19861 -10.19573 -10.19262 -10.18989 -10.18265 -10.18050 -10.17981 -10.17228 -1.03278 -0.97229 -0.95539 -0.90968 -0.84257 -0.83087 -0.79355 -0.77356 -0.76020 -0.74124 -0.72280 -0.69046 -0.65851 -0.64122 -0.63812 -0.63086 -0.60195 -0.58868 -0.55487 -0.53373 -0.52244 -0.50944 -0.48665 -0.47920 -0.46280 -0.45017 -0.44904 -0.44309 -0.43859 -0.43499 -0.42463 -0.41745 -0.41067 -0.40978 -0.40107 -0.39261 -0.38862 -0.38484 -0.38029 -0.37021 -0.36799 -0.36431 -0.35710 -0.35028 -0.34756 -0.33220 -0.32616 -0.30483 -0.28177 -0.26429 -0.25124 -0.24342 -0.21963 -0.18904 -0.06398 -0.01848 0.00623 0.02282 0.05250 0.07135 0.07299 0.07980 0.08486 0.08886 0.09084 0.09772 0.10353 0.11964 0.12628 0.12847 0.13519 0.13784 0.14481 0.15415 0.15971 0.16638 0.16944 0.17204 0.18520 0.20391 0.20783 0.21431 0.22059 0.22252 0.23867 0.24280 0.25395 0.25890 0.27521 0.28668 0.30025 0.30736 0.31146 0.32509 0.33832 0.34512 0.36451 0.37416 0.39384 0.40443 0.41065 0.41973 0.42467 0.42647 0.44311 0.44460 0.44550 0.44859 0.45944 0.46220 0.47428 0.47887 0.48329 0.48573 0.49644 0.49804 0.50094 0.51225 0.51546 0.51763 0.52988 0.53471 0.53634 0.54432 0.55760 0.56059 0.56686 0.57893 0.58367 0.58814 0.59650 0.60465 0.60695 0.61576 0.62589 0.63136 0.63448 0.63591 0.64116 0.64589 0.64865 0.65639 0.65981 0.66177 0.66488 0.66937 0.68036 0.68433 0.68594 0.69607 0.69769 0.70262 0.71366 0.72298 0.72760 0.73324 0.74149 0.74377 0.75859 0.76824 0.77636 0.81218 0.81771 0.82600 0.83816 0.84238 0.85038 0.86401 0.86817 0.87275 0.88402 0.89246 0.89388 0.90767 0.91752 0.93133 0.93831 0.94401 0.95160 0.95443 0.95917 0.97817 0.98578 0.99538 1.00019 1.02290 1.02558 1.03936 1.04063 1.05792 1.06577 1.07065 1.08634 1.09234 1.10810 1.11445 1.12981 1.14723 1.15138 1.15808 1.16249 1.17637 1.18176 1.18973 1.20951 1.22191 1.24065 1.24969 1.26236 1.28173 1.29600 1.32388 1.33959 1.35709 1.37373 1.38377 1.39090 1.40166 1.41099 1.42252 1.42562 1.43305 1.43879 1.44732 1.45328 1.46193 1.47302 1.48198 1.48883 1.49882 1.50619 1.51689 1.53546 1.53874 1.54692 1.55980 1.57136 1.57334 1.58139 1.59331 1.60234 1.61172 1.61694 1.61739 1.62725 1.63111 1.63216 1.64402 1.64507 1.65254 1.65327 1.66132 1.66629 1.66934 1.67480 1.68193 1.68947 1.69699 1.70012 1.71024 1.71381 1.71879 1.72615 1.72843 1.73376 1.74221 1.74713 1.75423 1.75719 1.77661 1.77812 1.79130 1.79758 1.80436 1.81383 1.81761 1.82630 1.82943 1.84218 1.85797 1.86610 1.87180 1.89091 1.89451 1.90011 1.92019 1.93141 1.93588 1.95263 1.96427 1.97535 1.98889 1.99197 2.02716 2.03187 2.03553 2.04413 2.04645 2.06536 2.07770 2.08269 2.09426 2.10392 2.10613 2.11138 2.13300 2.15582 2.17164 2.17597 2.19909 2.21007 2.21256 2.21756 2.22733 2.22984 2.24066 2.25589 2.26341 2.26629 2.28175 2.29324 2.32255 2.33332 2.34761 2.36831 2.37794 2.41682 2.42314 2.42417 2.43416 2.43863 2.45397 2.45874 2.47734 2.48643 2.48952 2.49164 2.51214 2.52749 2.53724 2.55541 2.55741 2.56253 2.58398 2.60446 2.62503 2.63380 2.65111 2.69355 2.69832 2.72266 2.73190 2.74784 2.76453 2.79692 2.81655 2.84242 2.88865 2.91979 2.99228 3.00619 3.07664 3.10450 3.28905 3.43534 3.44827 3.51075 3.54744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C H C C C H H H N N O C H H H N C C H H C H H C H H H H H H H C C H 0.128376 -0.046114 0.142947 0.122053 0.015242 0.032055 0.015723 -0.036239 -0.000524 0.179495 -0.016227 -0.036331 -0.017762 -0.039921 -0.251387 -0.082718 -0.269366 0.068262 0.043051 0.011756 0.043061 -0.280506 0.062920 0.059805 0.012583 0.033269 -0.023744 0.029423 0.015415 -0.023621 0.023940 0.033969 0.027638 0.022923 0.030660 0.029582 0.095696 -0.195117 0.077698 -0.037966 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7582 -3.4451 -0.0120 7.5856 -117.6609 -117.4389 -127.1635 -17.5885 1.9597 -1.0347 3.0935 3.3156 -6.4091 -17.5885 1.9597 -1.0347 -226.7830 -8.0817 0.5709 -29.7581 -82.5033 -7.8951 5.1271 10.0753 -1.7001 -0.4993 -10279.1189 -1448.5712 -297.7448 -502.3032 68.6816 -43.6325 -11.0001 3.2843 -1.6039 -2038.4069 -1771.6453 -316.5077 -15.1095 11.4607 16.5318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.9308689 9.504E-9 3.914E-5 3.6490145,1.2268527,-4.8758672,13.0867426,0.2198271,-0.37352 C01 [X(C17H19N3O1)] 2.5896128 -1.4829768 -0.0375937 -0.000040141 -0.000014546 0.000005413 0.000065249 0.000006468 -0.000004755 0.000009642 -0.000022072 0.000041512 0.000051909 0.000020237 -0.000329448 0.000008018 -0.000002503 -0.000010272 -0.000067288 0.000013076 -0.000000153 0.000015632 -0.000021016 0.000001531 0.000000807 -0.000003552 0.000002352 -0.000005535 -0.000005824 -0.000004457 -0.000035625 -0.000039389 0.000005744 -0.000018179 0.000063062 -0.000007329 -0.000003069 -0.000005918 -0.000012500 -0.000004804 0.000009041 -0.000009230 0.000004598 -0.000011243 -0.000001557 -0.000007458 0.000004864 0.000002195 0.000019762 0.000022956 0.000052869 -0.000028695 -0.000007012 0.000129750 -0.000000971 0.000003420 -0.000000726 0.000002065 0.000000903 0.000000682 0.000002363 0.000000313 0.000001023 -0.000004795 -0.000000390 0.000000209 -0.000017165 -0.000001906 0.000093565 0.000035327 -0.000016652 -0.000022503 0.000008708 0.000015957 -0.000000925 0.000004465 0.000015248 -0.000011672 -0.000019349 -0.000006667 -0.000007441 0.000006643 0.000012448 -0.000004838 0.000009884 0.000015972 -0.000021176 0.000003338 -0.000007567 -0.000005879 0.000001609 -0.000007110 0.000006537 -0.000007295 0.000001135 0.000000165 0.000001158 0.000004468 -0.000011383 -0.000010370 0.000008677 -0.000000646 0.000008009 -0.000004237 -0.000000288 0.000007056 -0.000011095 -0.000002561 -0.000002818 0.000001508 0.000007934 0.000003966 -0.000015842 0.000000515 0.000000812 -0.000034666 0.000112427 0.000002339 0.000019357 0.000001414 0.000000202 0.000000098 0.000003902 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 114 C1[X(C17H19N3O)] RB3LYP TD-FC CC-pVDZ SP # td=(nstates=10) b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; mem=400MW nprocshared=16 chk=ABN_b3_ccpVDZ_smd=dioxane.chk # td=(nstates=10) b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiric 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,11=9,14=-4,25=1,30=1,70=32201,72=31,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=31/2 8/6=1,10=1,108=10/1 9/41=10,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 ABN Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ABN_b3_ccpVDZ_smd=dioxane.chk" Charge = 0 Multiplicity = 1 CC-pVDZ (5D, 7F) 410 A 389 A 389 826 410 75 75 1571.0422573278 40 40 40 1.00e+00 60 F 0.000000 1.438698 0.000000 2.469547 1.435783 0.000000 2.453257 2.866049 2.471685 0.000000 4.219054 2.785743 2.299100 4.767970 0.000000 3.775261 2.421920 2.739969 5.060253 1.438709 0.000000 4.999317 3.748867 4.157910 6.471069 2.450062 1.421687 0.000000 5.166318 4.118405 4.828797 6.963037 3.440457 2.170516 1.092812 0.000000 6.202467 4.859521 4.956561 7.392870 2.815070 2.438491 1.371268 2.134217 0.000000 6.508475 5.079133 4.756461 7.221892 2.458161 2.865175 2.451194 3.439540 1.440764 0.000000 5.628476 4.195939 3.581679 5.998808 1.410199 2.464271 2.803255 3.896047 2.431640 1.402183 0.000000 1.093992 2.175162 3.449837 3.452714 4.884231 4.143483 5.163362 5.096716 6.468838 6.991569 6.281582 0.000000 7.111672 5.822389 6.018461 8.435370 3.902597 3.412424 2.119099 2.431421 1.087651 2.198128 3.422799 7.271973 0.000000 6.157631 4.773035 3.862416 6.102313 2.125202 3.423670 3.889110 4.981836 3.440325 2.183394 1.087035 6.931857 4.356757 0.000000 3.715684 2.448877 1.320452 3.627102 1.365716 2.451583 3.717096 4.611624 4.180275 3.682451 2.384070 4.609759 5.267877 2.546317 0.000000 2.751698 2.402158 1.377798 1.390184 3.553148 4.117668 5.535576 6.189810 6.297474 5.970683 4.690213 3.845407 7.369450 4.725864 2.306354 0.000000 3.589249 4.093682 3.566742 1.228645 5.819868 6.238962 7.657093 8.181096 8.522914 8.245931 6.959117 4.503880 9.580838 6.921071 4.577880 2.275453 0.000000 2.525455 3.854495 4.350510 2.522568 6.497876 6.265338 7.522696 7.669199 8.702636 8.896279 7.872947 2.758959 9.631447 8.211481 5.665550 3.772338 2.837913 0.000000 3.252322 4.487862 4.831377 2.800201 7.019666 6.878604 8.156329 8.338001 9.301454 9.432156 8.362172 3.534025 10.245576 8.631847 6.109898 4.100120 2.811385 1.102562 0.000000 2.662554 4.099168 4.900615 3.464583 6.866276 6.404227 7.540716 7.528943 8.804125 9.169941 8.271597 2.434262 9.658830 8.732190 6.215533 4.577823 3.921936 1.099542 1.790779 0.000000 3.250859 4.486964 4.831628 2.802124 7.018444 6.877336 8.156261 8.339578 9.301188 9.429024 8.361245 3.531520 10.247023 8.633674 6.109879 4.101965 2.815720 1.102591 1.761099 1.790654 0.000000 7.861668 6.426702 5.990628 8.426466 3.724738 4.242548 3.700489 4.578467 2.446251 1.377933 2.431617 8.366867 2.695703 2.721515 4.815302 7.121026 9.387683 10.214856 10.729028 10.524180 10.719395 0.000000 8.488280 7.057719 6.341494 8.647626 4.272251 5.155380 4.914850 5.883313 3.789604 2.463681 2.862351 9.134469 4.151203 2.553997 5.050905 7.276557 9.472838 10.682333 11.128827 11.123703 11.122541 1.460029 0.000000 8.895523 7.486901 7.233402 9.698160 4.934899 5.144867 4.244865 4.869897 2.873743 2.477304 3.773159 9.274179 2.524106 4.174107 6.135229 8.435173 10.710276 11.330986 11.871921 11.543102 11.875768 1.460152 2.498383 0.000000 9.496545 8.064873 7.369426 9.668238 5.286568 6.097696 5.723850 6.624431 4.500226 3.316654 3.884511 10.119925 4.656950 3.589071 6.081916 8.296360 10.479266 11.703383 12.178951 12.135356 12.111068 2.071365 1.100234 2.539627 0.000000 8.053985 6.652032 5.811518 8.021398 3.926965 4.982653 4.986599 6.015131 4.048000 2.650095 2.596671 8.771871 4.598156 2.041316 4.510041 6.644258 8.787900 10.142088 10.614302 10.645589 10.493674 2.092917 1.101534 3.334977 1.760801 0.000000 8.764366 7.370378 6.556148 8.740634 4.680604 5.658760 5.554544 6.530895 4.539921 3.252583 3.377511 9.462328 4.947367 2.885838 5.277432 7.374749 9.490002 10.850541 11.153325 11.345880 11.364143 2.516303 1.530277 3.394662 2.164903 2.170605 0.000000 8.747864 7.382866 7.300255 9.763888 5.031042 4.990323 3.916663 4.373914 2.616159 2.689014 4.058289 9.026888 2.006263 4.644832 6.310895 8.565662 10.829961 11.227137 11.847580 11.356566 11.752103 2.099895 3.332681 1.101417 3.366643 3.963170 4.395352 0.000000 9.808009 8.386536 8.030181 10.471997 5.751438 6.094309 5.260860 5.901772 3.895345 3.325960 4.488988 10.230944 3.553549 4.689268 6.867534 9.170816 11.435480 12.207534 12.755054 12.463778 12.701245 2.068173 2.528893 1.099832 2.086478 3.374478 3.500815 1.756496 0.000000 9.320580 7.950973 7.783500 10.221460 5.544077 5.625211 4.648576 5.133319 3.389314 3.256656 4.497033 9.638787 2.889962 4.933671 6.749113 8.997645 11.248931 11.760979 12.211786 11.926408 12.417862 2.515792 3.405238 1.530085 3.536537 4.398991 3.689771 2.171457 2.163526 0.000000 9.377337 8.014946 7.054034 9.086547 5.376279 6.494805 6.521761 7.532491 5.551010 4.196663 4.113417 10.151450 5.996000 3.384325 5.762729 7.713528 9.721927 11.326819 11.588758 11.904222 11.780272 3.451841 2.172153 4.326023 2.519288 2.474163 1.102747 5.323165 4.234413 4.686903 0.000000 7.911277 6.553627 5.724838 7.855633 3.998467 5.016024 5.090619 6.084807 4.283472 3.051217 2.871329 8.628344 4.857202 2.393639 4.496576 6.516250 8.605108 9.945258 10.193632 10.450091 10.503232 2.792215 2.187476 3.854353 3.090257 2.565607 1.100729 4.761312 4.225247 4.011575 1.782329 0.000000 9.445701 8.053530 7.355488 9.577169 5.403239 6.205921 5.906539 6.785548 4.803363 3.718189 4.129247 10.073506 5.006843 3.830071 6.119931 8.236624 10.363436 11.594121 11.875803 12.032994 12.171321 2.832734 2.186032 3.255027 2.505067 3.092218 1.101133 4.339200 3.315580 3.144964 1.782566 1.780302 0.000000 10.187293 8.843953 8.769032 11.214435 6.525204 6.474926 5.362557 5.681637 4.137768 4.214612 5.520203 10.429981 3.404143 5.991841 7.771834 10.015290 12.267954 12.660234 13.137311 12.766646 13.326218 3.453011 4.327853 2.173588 4.256299 5.325201 4.671157 2.480848 2.513134 1.102895 5.604038 5.076221 4.029051 0.000000 9.737504 8.357582 8.042307 10.428397 5.864634 6.149576 5.352149 5.940074 4.126800 3.693806 4.729541 10.138175 3.826315 4.958589 6.943426 9.167320 11.388890 12.103707 12.476675 12.342591 12.769533 2.819812 3.260947 2.184924 3.366205 4.337513 3.127399 3.092468 2.509671 1.100911 4.039304 3.525677 2.337670 1.783393 0.000000 8.581550 7.262167 7.223644 9.625958 5.073391 4.973943 3.964754 4.362691 2.881594 3.061595 4.242658 8.838120 2.414093 4.841097 6.305032 8.471258 10.689262 11.025213 11.453302 11.137065 11.740867 2.800604 3.880676 2.187528 4.269711 4.770332 4.047265 2.563519 3.089630 1.101314 5.121033 4.071982 3.596636 1.783322 1.778882 0.000000 3.769247 3.316540 2.050701 2.057242 3.823275 4.675880 6.055368 6.822760 6.637423 6.092859 4.727313 4.862989 7.724443 4.527416 2.462240 1.017585 2.473483 4.573719 4.784127 5.465473 4.786815 7.112229 7.061171 8.497476 8.057770 6.359559 7.075556 8.729901 9.146115 9.098517 7.276713 6.242610 7.995164 10.151565 9.168789 8.664032 0.000000 1.360135 2.454055 2.855470 1.475375 5.012101 4.874422 6.192410 6.460922 7.309622 7.427997 6.379543 2.127119 8.275877 6.717727 4.173058 2.425041 2.389016 1.497381 2.152507 2.156142 2.152495 8.734266 9.184994 9.877223 10.207479 8.652006 9.369094 9.810651 10.738714 10.336412 9.857872 8.481113 10.122948 11.257865 10.663878 9.639123 3.344051 0.000000 2.507887 1.389721 2.404801 4.253755 2.441600 1.405012 2.493815 2.737855 3.740938 4.269205 3.731700 2.748341 4.610550 4.565737 2.827349 3.649831 5.480068 5.033116 5.697578 5.064915 5.696507 5.646719 6.516502 6.526144 7.474824 6.268225 6.949692 6.309552 7.486562 6.942178 7.737487 6.219014 7.514717 7.754261 7.471391 6.208070 4.450547 3.744209 0.000000 2.767631 2.154368 3.409957 4.927198 3.440499 2.169066 2.752734 2.543032 4.117030 4.932698 4.626994 2.556101 4.801131 5.540392 3.920747 4.549042 6.148941 5.194518 5.902851 4.990137 5.901624 6.289276 7.302506 6.986794 8.214955 7.136005 7.778722 6.641947 7.987425 7.316176 8.630267 7.079027 8.254138 8.021049 7.941957 6.509826 5.422267 4.120533 1.093400 0.000000 C17H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8995816 0.1313295 0.1172914 1 -898.930868872 1 Singlet-A 3.0250 409.87 0.5541 0.000 75 76 0.69530 -898.819703369 2 Singlet-A 3.6386 340.75 0.0888 0.000 74 76 0.64604 75 77 -0.26783 3 Singlet-A 4.1344 299.88 0.5142 0.000 74 76 0.26169 75 77 0.63708 4 Singlet-A 4.1375 299.66 0.0000 0.000 72 76 0.68560 72 78 0.13902 5 Singlet-A 4.4736 277.14 0.0022 0.000 71 76 0.69133 73 76 -0.10487 6 Singlet-A 4.5081 275.03 0.0620 0.000 71 76 0.11221 73 76 0.63169 75 78 0.24328 7 Singlet-A 4.8778 254.18 0.1557 0.000 73 76 -0.21777 74 77 -0.12503 74 78 -0.15101 75 78 0.60356 75 79 -0.16318 8 Singlet-A 5.0378 246.11 0.8876 0.000 74 77 0.56525 75 78 0.19539 75 79 0.33387 9 Singlet-A 5.0729 244.40 0.0607 0.000 70 76 0.26193 74 77 -0.35119 75 79 0.52542 10 Singlet-A 5.3030 233.80 0.0180 0.000 70 76 0.62795 73 77 -0.16570 74 79 -0.11094 75 79 -0.21916 PT3252.100S 2024-01-22T12:53:49.000 -19.10070 -14.36661 -14.35140 -14.31586 -10.28306 -10.26425 -10.23633 -10.22319 -10.22304 -10.22017 -10.20659 -10.20306 -10.20102 -10.19861 -10.19573 -10.19262 -10.18989 -10.18265 -10.18050 -10.17981 -10.17228 -1.03278 -0.97229 -0.95539 -0.90968 -0.84257 -0.83087 -0.79355 -0.77356 -0.76020 -0.74124 -0.72280 -0.69046 -0.65851 -0.64122 -0.63812 -0.63086 -0.60195 -0.58868 -0.55487 -0.53373 -0.52244 -0.50944 -0.48665 -0.47920 -0.46280 -0.45017 -0.44904 -0.44309 -0.43859 -0.43499 -0.42463 -0.41745 -0.41067 -0.40978 -0.40107 -0.39261 -0.38862 -0.38484 -0.38029 -0.37021 -0.36799 -0.36431 -0.35710 -0.35028 -0.34756 -0.33220 -0.32616 -0.30483 -0.28177 -0.26429 -0.25124 -0.24342 -0.21963 -0.18904 -0.06398 -0.01848 0.00623 0.02282 0.05250 0.07135 0.07299 0.07980 0.08486 0.08886 0.09084 0.09772 0.10353 0.11964 0.12628 0.12847 0.13519 0.13784 0.14481 0.15415 0.15971 0.16638 0.16944 0.17204 0.18520 0.20391 0.20783 0.21431 0.22059 0.22252 0.23867 0.24280 0.25395 0.25890 0.27521 0.28668 0.30025 0.30736 0.31146 0.32509 0.33832 0.34512 0.36451 0.37416 0.39384 0.40443 0.41065 0.41973 0.42467 0.42647 0.44311 0.44460 0.44550 0.44859 0.45944 0.46220 0.47428 0.47887 0.48329 0.48573 0.49644 0.49804 0.50094 0.51225 0.51546 0.51763 0.52988 0.53471 0.53634 0.54432 0.55760 0.56059 0.56686 0.57893 0.58367 0.58814 0.59650 0.60465 0.60695 0.61576 0.62589 0.63136 0.63448 0.63591 0.64116 0.64589 0.64865 0.65639 0.65981 0.66177 0.66488 0.66937 0.68036 0.68433 0.68594 0.69607 0.69769 0.70262 0.71366 0.72298 0.72760 0.73324 0.74149 0.74377 0.75859 0.76824 0.77636 0.81218 0.81771 0.82600 0.83816 0.84238 0.85038 0.86401 0.86817 0.87275 0.88402 0.89246 0.89388 0.90767 0.91752 0.93133 0.93831 0.94401 0.95160 0.95443 0.95917 0.97817 0.98578 0.99538 1.00019 1.02290 1.02558 1.03936 1.04063 1.05792 1.06577 1.07065 1.08634 1.09234 1.10810 1.11445 1.12981 1.14723 1.15138 1.15808 1.16249 1.17637 1.18176 1.18973 1.20951 1.22191 1.24065 1.24969 1.26236 1.28173 1.29600 1.32388 1.33959 1.35709 1.37373 1.38377 1.39090 1.40166 1.41099 1.42252 1.42562 1.43305 1.43879 1.44732 1.45328 1.46193 1.47302 1.48198 1.48883 1.49882 1.50619 1.51689 1.53546 1.53874 1.54692 1.55980 1.57136 1.57334 1.58139 1.59331 1.60234 1.61172 1.61694 1.61739 1.62725 1.63111 1.63216 1.64402 1.64507 1.65254 1.65327 1.66132 1.66629 1.66934 1.67480 1.68193 1.68947 1.69699 1.70012 1.71024 1.71381 1.71879 1.72615 1.72843 1.73376 1.74221 1.74713 1.75423 1.75719 1.77661 1.77812 1.79130 1.79758 1.80436 1.81383 1.81761 1.82630 1.82943 1.84218 1.85797 1.86610 1.87180 1.89091 1.89451 1.90011 1.92019 1.93140 1.93588 1.95263 1.96427 1.97535 1.98889 1.99197 2.02716 2.03187 2.03553 2.04413 2.04645 2.06536 2.07770 2.08269 2.09426 2.10392 2.10613 2.11138 2.13300 2.15582 2.17164 2.17597 2.19909 2.21007 2.21256 2.21756 2.22733 2.22984 2.24066 2.25589 2.26341 2.26629 2.28175 2.29324 2.32255 2.33332 2.34761 2.36831 2.37794 2.41682 2.42314 2.42417 2.43416 2.43863 2.45397 2.45874 2.47734 2.48643 2.48952 2.49164 2.51214 2.52749 2.53725 2.55541 2.55741 2.56253 2.58398 2.60446 2.62503 2.63380 2.65111 2.69355 2.69832 2.72266 2.73190 2.74784 2.76453 2.79692 2.81655 2.84242 2.88865 2.91979 2.99228 3.00619 3.07664 3.10450 3.28905 3.43534 3.44827 3.51075 3.54744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C H C C C H H H N N O C H H H N C C H H C H H C H H H H H H H C C H 0.128375 -0.046114 0.142948 0.122053 0.015243 0.032055 0.015722 -0.036239 -0.000523 0.179494 -0.016226 -0.036331 -0.017762 -0.039921 -0.251386 -0.082717 -0.269366 0.068262 0.043051 0.011756 0.043061 -0.280505 0.062920 0.059805 0.012583 0.033269 -0.023744 0.029423 0.015415 -0.023621 0.023940 0.033969 0.027638 0.022923 0.030660 0.029583 0.095696 -0.195116 0.077696 -0.037966 -0.00000 -6.7582 -3.4451 -0.0120 7.5856 -117.6609 -117.4389 -127.1635 -17.5885 1.9597 -1.0347 3.0936 3.3155 -6.4091 -17.5885 1.9597 -1.0347 -226.7827 -8.0817 0.5709 -29.7581 -82.5033 -7.8951 5.1272 10.0753 -1.7001 -0.4993 -10279.1191 -1448.5713 -297.7448 -502.3033 68.6813 -43.6325 -11.0001 3.2843 -1.6039 -2038.4072 -1771.6454 -316.5078 -15.1095 11.4607 16.5318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-1-22 ACOOKSY 2024-01-22T00:00:00.000 0 ABN 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-898.9308689 RMSD=4.985e-09 PG=C01[X(C17H19N3O1)] 0 -4.254326656 -1.3791458158 0.0665988178 0 -2.8498123286 -1.0674784762 0.0739679473 0 -2.4557484208 0.3131189368 0.06224423 0 -4.828234056 1.005846358 0.0364264588 0 -0.2098937872 -0.1781080594 0.0886085831 0 -0.4851057998 -1.5902142169 0.0985828185 0 0.6214772641 -2.4827076576 0.1096967732 0 0.4296054295 -3.558544059 0.1095807626 0 1.9141896382 -2.0252983821 0.1165048242 0 2.2088968234 -0.6150092077 0.1221428217 0 1.1255832618 0.2748046487 0.0942178773 0 -4.5415502023 -2.4347206416 0.0757130218 0 2.7233661158 -2.7520808343 0.1188285775 0 1.2641012725 1.3527646152 0.0727752502 0 -1.2102036631 0.7514922985 0.0685300646 0 -3.4606695488 1.255509089 0.0432201465 0 -5.6322469697 1.934726931 0.0187470505 0 -6.6865983057 -0.6999719186 0.0401015016 0 -7.1663858608 -0.2560278288 -0.8477949772 0 -6.8862833466 -1.7812019785 0.0479026828 0 -7.1794449078 -0.2411460041 0.9131927826 0 3.5139536657 -0.1754229892 0.1699957935 0 3.8152269025 1.2528944266 0.1412066365 0 4.6369381205 -1.1061596654 0.1015880127 0 4.8175958068 1.382212232 0.5760045084 0 3.118077233 1.7759197849 0.8148566505 0 3.7721554029 1.8844356267 -1.2520083246 0 4.4457269902 -1.9580214889 0.7730709011 0 5.511013685 -0.5848313194 0.5185274329 0 4.9616519836 -1.6079112131 -1.3069456419 0 3.9595672338 2.9689265671 -1.1826696743 0 2.7911157428 1.7391616992 -1.7295659465 0 4.5380561687 1.4489895475 -1.9125214503 0 5.8002657205 -2.3234188318 -1.2729779768 0 5.2487838966 -0.7772776113 -1.9699754446 0 4.0976380633 -2.1173921943 -1.7617004822 0 -3.176820165 2.232659987 0.0340610563 0 -5.2161117086 -0.4175767124 0.0486532219 0 -1.8266182455 -2.0077546507 0.0906773825 0 -2.0668904491 -3.0743989909 0.0985563295 Gaussian 16 22-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 114 C1[X(C17H19N3O)] RB3LYP TD-FC Aug-CC-pVDZ SP # td=(nstates=10) b3lyp/aug-cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; mem=400MW nprocshared=16 chk=ABN_b3_ccpVDZ_smd=dioxane.chk # td=(nstates=10) b3lyp/aug-cc-pvdz scrf=(smd,solvent=1,4-dioxane) emp 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,7=10,11=9,14=-4,25=1,30=1,70=32201,72=31,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=31/2 8/6=1,10=1,108=10/1 9/41=10,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 ABN Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ABN_b3_ccpVDZ_smd=dioxane.chk" Charge = 0 Multiplicity = 1 Aug-CC-pVDZ (5D, 7F) 696 A 654 A 654 1112 696 75 75 1571.0422573278 40 40 40 1.00e+00 60 F 0.000000 1.438698 0.000000 2.469547 1.435783 0.000000 2.453257 2.866049 2.471685 0.000000 4.219054 2.785743 2.299100 4.767970 0.000000 3.775261 2.421920 2.739969 5.060253 1.438709 0.000000 4.999317 3.748867 4.157910 6.471069 2.450062 1.421687 0.000000 5.166318 4.118405 4.828797 6.963037 3.440457 2.170516 1.092812 0.000000 6.202467 4.859521 4.956561 7.392870 2.815070 2.438491 1.371268 2.134217 0.000000 6.508475 5.079133 4.756461 7.221892 2.458161 2.865175 2.451194 3.439540 1.440764 0.000000 5.628476 4.195939 3.581679 5.998808 1.410199 2.464271 2.803255 3.896047 2.431640 1.402183 0.000000 1.093992 2.175162 3.449837 3.452714 4.884231 4.143483 5.163362 5.096716 6.468838 6.991569 6.281582 0.000000 7.111672 5.822389 6.018461 8.435370 3.902597 3.412424 2.119099 2.431421 1.087651 2.198128 3.422799 7.271973 0.000000 6.157631 4.773035 3.862416 6.102313 2.125202 3.423670 3.889110 4.981836 3.440325 2.183394 1.087035 6.931857 4.356757 0.000000 3.715684 2.448877 1.320452 3.627102 1.365716 2.451583 3.717096 4.611624 4.180275 3.682451 2.384070 4.609759 5.267877 2.546317 0.000000 2.751698 2.402158 1.377798 1.390184 3.553148 4.117668 5.535576 6.189810 6.297474 5.970683 4.690213 3.845407 7.369450 4.725864 2.306354 0.000000 3.589249 4.093682 3.566742 1.228645 5.819868 6.238962 7.657093 8.181096 8.522914 8.245931 6.959117 4.503880 9.580838 6.921071 4.577880 2.275453 0.000000 2.525455 3.854495 4.350510 2.522568 6.497876 6.265338 7.522696 7.669199 8.702636 8.896279 7.872947 2.758959 9.631447 8.211481 5.665550 3.772338 2.837913 0.000000 3.252322 4.487862 4.831377 2.800201 7.019666 6.878604 8.156329 8.338001 9.301454 9.432156 8.362172 3.534025 10.245576 8.631847 6.109898 4.100120 2.811385 1.102562 0.000000 2.662554 4.099168 4.900615 3.464583 6.866276 6.404227 7.540716 7.528943 8.804125 9.169941 8.271597 2.434262 9.658830 8.732190 6.215533 4.577823 3.921936 1.099542 1.790779 0.000000 3.250859 4.486964 4.831628 2.802124 7.018444 6.877336 8.156261 8.339578 9.301188 9.429024 8.361245 3.531520 10.247023 8.633674 6.109879 4.101965 2.815720 1.102591 1.761099 1.790654 0.000000 7.861668 6.426702 5.990628 8.426466 3.724738 4.242548 3.700489 4.578467 2.446251 1.377933 2.431617 8.366867 2.695703 2.721515 4.815302 7.121026 9.387683 10.214856 10.729028 10.524180 10.719395 0.000000 8.488280 7.057719 6.341494 8.647626 4.272251 5.155380 4.914850 5.883313 3.789604 2.463681 2.862351 9.134469 4.151203 2.553997 5.050905 7.276557 9.472838 10.682333 11.128827 11.123703 11.122541 1.460029 0.000000 8.895523 7.486901 7.233402 9.698160 4.934899 5.144867 4.244865 4.869897 2.873743 2.477304 3.773159 9.274179 2.524106 4.174107 6.135229 8.435173 10.710276 11.330986 11.871921 11.543102 11.875768 1.460152 2.498383 0.000000 9.496545 8.064873 7.369426 9.668238 5.286568 6.097696 5.723850 6.624431 4.500226 3.316654 3.884511 10.119925 4.656950 3.589071 6.081916 8.296360 10.479266 11.703383 12.178951 12.135356 12.111068 2.071365 1.100234 2.539627 0.000000 8.053985 6.652032 5.811518 8.021398 3.926965 4.982653 4.986599 6.015131 4.048000 2.650095 2.596671 8.771871 4.598156 2.041316 4.510041 6.644258 8.787900 10.142088 10.614302 10.645589 10.493674 2.092917 1.101534 3.334977 1.760801 0.000000 8.764366 7.370378 6.556148 8.740634 4.680604 5.658760 5.554544 6.530895 4.539921 3.252583 3.377511 9.462328 4.947367 2.885838 5.277432 7.374749 9.490002 10.850541 11.153325 11.345880 11.364143 2.516303 1.530277 3.394662 2.164903 2.170605 0.000000 8.747864 7.382866 7.300255 9.763888 5.031042 4.990323 3.916663 4.373914 2.616159 2.689014 4.058289 9.026888 2.006263 4.644832 6.310895 8.565662 10.829961 11.227137 11.847580 11.356566 11.752103 2.099895 3.332681 1.101417 3.366643 3.963170 4.395352 0.000000 9.808009 8.386536 8.030181 10.471997 5.751438 6.094309 5.260860 5.901772 3.895345 3.325960 4.488988 10.230944 3.553549 4.689268 6.867534 9.170816 11.435480 12.207534 12.755054 12.463778 12.701245 2.068173 2.528893 1.099832 2.086478 3.374478 3.500815 1.756496 0.000000 9.320580 7.950973 7.783500 10.221460 5.544077 5.625211 4.648576 5.133319 3.389314 3.256656 4.497033 9.638787 2.889962 4.933671 6.749113 8.997645 11.248931 11.760979 12.211786 11.926408 12.417862 2.515792 3.405238 1.530085 3.536537 4.398991 3.689771 2.171457 2.163526 0.000000 9.377337 8.014946 7.054034 9.086547 5.376279 6.494805 6.521761 7.532491 5.551010 4.196663 4.113417 10.151450 5.996000 3.384325 5.762729 7.713528 9.721927 11.326819 11.588758 11.904222 11.780272 3.451841 2.172153 4.326023 2.519288 2.474163 1.102747 5.323165 4.234413 4.686903 0.000000 7.911277 6.553627 5.724838 7.855633 3.998467 5.016024 5.090619 6.084807 4.283472 3.051217 2.871329 8.628344 4.857202 2.393639 4.496576 6.516250 8.605108 9.945258 10.193632 10.450091 10.503232 2.792215 2.187476 3.854353 3.090257 2.565607 1.100729 4.761312 4.225247 4.011575 1.782329 0.000000 9.445701 8.053530 7.355488 9.577169 5.403239 6.205921 5.906539 6.785548 4.803363 3.718189 4.129247 10.073506 5.006843 3.830071 6.119931 8.236624 10.363436 11.594121 11.875803 12.032994 12.171321 2.832734 2.186032 3.255027 2.505067 3.092218 1.101133 4.339200 3.315580 3.144964 1.782566 1.780302 0.000000 10.187293 8.843953 8.769032 11.214435 6.525204 6.474926 5.362557 5.681637 4.137768 4.214612 5.520203 10.429981 3.404143 5.991841 7.771834 10.015290 12.267954 12.660234 13.137311 12.766646 13.326218 3.453011 4.327853 2.173588 4.256299 5.325201 4.671157 2.480848 2.513134 1.102895 5.604038 5.076221 4.029051 0.000000 9.737504 8.357582 8.042307 10.428397 5.864634 6.149576 5.352149 5.940074 4.126800 3.693806 4.729541 10.138175 3.826315 4.958589 6.943426 9.167320 11.388890 12.103707 12.476675 12.342591 12.769533 2.819812 3.260947 2.184924 3.366205 4.337513 3.127399 3.092468 2.509671 1.100911 4.039304 3.525677 2.337670 1.783393 0.000000 8.581550 7.262167 7.223644 9.625958 5.073391 4.973943 3.964754 4.362691 2.881594 3.061595 4.242658 8.838120 2.414093 4.841097 6.305032 8.471258 10.689262 11.025213 11.453302 11.137065 11.740867 2.800604 3.880676 2.187528 4.269711 4.770332 4.047265 2.563519 3.089630 1.101314 5.121033 4.071982 3.596636 1.783322 1.778882 0.000000 3.769247 3.316540 2.050701 2.057242 3.823275 4.675880 6.055368 6.822760 6.637423 6.092859 4.727313 4.862989 7.724443 4.527416 2.462240 1.017585 2.473483 4.573719 4.784127 5.465473 4.786815 7.112229 7.061171 8.497476 8.057770 6.359559 7.075556 8.729901 9.146115 9.098517 7.276713 6.242610 7.995164 10.151565 9.168789 8.664032 0.000000 1.360135 2.454055 2.855470 1.475375 5.012101 4.874422 6.192410 6.460922 7.309622 7.427997 6.379543 2.127119 8.275877 6.717727 4.173058 2.425041 2.389016 1.497381 2.152507 2.156142 2.152495 8.734266 9.184994 9.877223 10.207479 8.652006 9.369094 9.810651 10.738714 10.336412 9.857872 8.481113 10.122948 11.257865 10.663878 9.639123 3.344051 0.000000 2.507887 1.389721 2.404801 4.253755 2.441600 1.405012 2.493815 2.737855 3.740938 4.269205 3.731700 2.748341 4.610550 4.565737 2.827349 3.649831 5.480068 5.033116 5.697578 5.064915 5.696507 5.646719 6.516502 6.526144 7.474824 6.268225 6.949692 6.309552 7.486562 6.942178 7.737487 6.219014 7.514717 7.754261 7.471391 6.208070 4.450547 3.744209 0.000000 2.767631 2.154368 3.409957 4.927198 3.440499 2.169066 2.752734 2.543032 4.117030 4.932698 4.626994 2.556101 4.801131 5.540392 3.920747 4.549042 6.148941 5.194518 5.902851 4.990137 5.901624 6.289276 7.302506 6.986794 8.214955 7.136005 7.778722 6.641947 7.987425 7.316176 8.630267 7.079027 8.254138 8.021049 7.941957 6.509826 5.422267 4.120533 1.093400 0.000000 C17H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2013999999999 AuxInfo=1/0/N:27,30,18,23,24,7,9,1,39,11,38,6,2,10,5,3,4,15,16,22,17/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40C3C3C3C3C3C3C3HC3C3C3HHHN2NO1CHHHNCCHHCHHCHHHHHHHC3C3H/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s3s4;s4;;s18;s18;s18;s10;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;s27;s30;s30;s30;s16;s1s4s18;s2s6;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8995816 0.1313295 0.1172914 13 -898.986996998 1 Singlet-A 2.9564 419.38 0.5653 0.000 75 76 0.69586 -898.878352698 2 Singlet-A 3.6103 343.42 0.0799 0.000 74 76 0.63250 75 77 -0.29720 3 Singlet-A 4.0185 308.53 0.4965 0.000 74 76 0.29077 75 77 0.62698 4 Singlet-A 4.2392 292.47 0.0000 0.000 72 76 0.68349 5 Singlet-A 4.3976 281.94 0.0819 0.000 73 76 0.34662 75 78 0.59872 6 Singlet-A 4.4632 277.79 0.0361 0.000 71 76 0.10388 73 76 0.51203 75 78 -0.33566 75 79 -0.29057 7 Singlet-A 4.5045 275.25 0.0012 0.000 71 76 0.69067 8 Singlet-A 4.6193 268.40 0.0584 0.000 73 76 0.20475 75 79 0.43299 75 80 -0.17690 75 81 -0.35702 75 82 -0.24110 75 84 -0.12055 9 Singlet-A 4.6908 264.31 0.0605 0.000 73 76 0.10566 75 79 0.36201 75 80 0.51707 75 81 0.24353 75 83 -0.10050 10 Singlet-A 4.7799 259.39 0.0370 0.000 73 76 0.14200 74 77 -0.14295 75 79 0.16655 75 80 -0.37130 75 81 0.38956 75 82 0.30328 75 84 -0.16988 PT31844.900S 2024-01-22T13:27:31.000 -19.11459 -14.37383 -14.35574 -14.32364 -10.28851 -10.26790 -10.23827 -10.22665 -10.22214 -10.21927 -10.20981 -10.20681 -10.20544 -10.20312 -10.19820 -10.19680 -10.19194 -10.18126 -10.17979 -10.17837 -10.17439 -1.04359 -0.98022 -0.95988 -0.91715 -0.84832 -0.83647 -0.79901 -0.77706 -0.76504 -0.74656 -0.72703 -0.69502 -0.66429 -0.64653 -0.64351 -0.63521 -0.60704 -0.59342 -0.56122 -0.53902 -0.52802 -0.51515 -0.49173 -0.48465 -0.46794 -0.45579 -0.45506 -0.44731 -0.44345 -0.44106 -0.42897 -0.42316 -0.41606 -0.41589 -0.40653 -0.39679 -0.39396 -0.38856 -0.38450 -0.37529 -0.37227 -0.36879 -0.36230 -0.35534 -0.35167 -0.33565 -0.33191 -0.31119 -0.28802 -0.27261 -0.26282 -0.24942 -0.22684 -0.19464 -0.07138 -0.02811 -0.01134 -0.00483 -0.00198 0.00125 0.00225 0.00837 0.00896 0.01169 0.02222 0.02732 0.02950 0.03058 0.03384 0.04087 0.04200 0.04365 0.04860 0.05277 0.05809 0.06192 0.06407 0.06546 0.06637 0.06997 0.07312 0.07907 0.08141 0.08280 0.08453 0.08832 0.09152 0.09211 0.09571 0.09633 0.10031 0.10164 0.10760 0.10841 0.10886 0.11002 0.11420 0.11605 0.11749 0.12174 0.12284 0.12518 0.12670 0.13029 0.13119 0.13370 0.13413 0.13900 0.14050 0.14138 0.14388 0.14523 0.14845 0.14996 0.15420 0.15733 0.16040 0.16304 0.16524 0.16963 0.17212 0.17701 0.17874 0.18021 0.18377 0.18703 0.19077 0.19217 0.19596 0.19960 0.20166 0.20264 0.20670 0.20852 0.21072 0.21343 0.21573 0.21730 0.21936 0.22274 0.22460 0.22905 0.23206 0.23744 0.23818 0.24033 0.24470 0.24706 0.25097 0.25284 0.25499 0.25655 0.25755 0.26065 0.26644 0.26867 0.27173 0.27366 0.27471 0.27838 0.27934 0.28111 0.28294 0.28788 0.29008 0.29067 0.29919 0.29936 0.30142 0.30377 0.30695 0.31196 0.31469 0.31799 0.32118 0.32358 0.32570 0.32852 0.33066 0.33278 0.33422 0.33933 0.34242 0.34498 0.34649 0.35046 0.35408 0.35595 0.35850 0.36109 0.36335 0.36364 0.36803 0.37450 0.37867 0.38062 0.38444 0.38864 0.39364 0.39533 0.40081 0.40419 0.40896 0.41246 0.41387 0.41469 0.41894 0.42187 0.42751 0.42943 0.43624 0.43809 0.44198 0.44489 0.44897 0.45181 0.45474 0.45704 0.46254 0.46607 0.46866 0.47328 0.48121 0.48312 0.48572 0.48763 0.49105 0.49242 0.49716 0.50194 0.50726 0.50943 0.51511 0.51723 0.51993 0.52412 0.52511 0.52701 0.52973 0.53582 0.53756 0.54069 0.54311 0.54994 0.55318 0.55538 0.55676 0.55845 0.56311 0.56716 0.56824 0.57600 0.57959 0.58222 0.58673 0.58814 0.59312 0.59571 0.59682 0.60243 0.60616 0.60873 0.61461 0.61783 0.62023 0.62155 0.62566 0.62946 0.63265 0.63774 0.63907 0.64205 0.64720 0.64866 0.65148 0.65659 0.65770 0.66352 0.66622 0.67081 0.67722 0.67908 0.68475 0.68926 0.69197 0.69507 0.69708 0.69905 0.70044 0.70593 0.71120 0.71638 0.72090 0.72232 0.72322 0.72602 0.72836 0.73217 0.73574 0.73752 0.74320 0.74580 0.74771 0.75631 0.75958 0.76640 0.76911 0.77140 0.77497 0.77714 0.77999 0.78263 0.78789 0.78973 0.79296 0.79590 0.80087 0.80747 0.80936 0.81719 0.82098 0.82559 0.82745 0.83244 0.84140 0.84358 0.84604 0.85020 0.85465 0.85781 0.86246 0.86887 0.86900 0.87618 0.87781 0.88841 0.89019 0.89659 0.90327 0.90661 0.91735 0.91979 0.92784 0.93366 0.93992 0.94075 0.94706 0.95377 0.95585 0.96056 0.96726 0.98305 0.98789 0.99249 1.00072 1.01337 1.02129 1.02453 1.03061 1.03337 1.04094 1.05323 1.05583 1.06550 1.06816 1.07323 1.08278 1.09194 1.09963 1.10619 1.11468 1.12171 1.12464 1.13603 1.13815 1.14186 1.14985 1.15190 1.16014 1.16947 1.17991 1.18344 1.19140 1.19215 1.20003 1.21549 1.23175 1.24007 1.24650 1.25463 1.25557 1.26105 1.27316 1.28471 1.29040 1.30932 1.31384 1.32885 1.33680 1.34378 1.35466 1.35717 1.36358 1.37092 1.38057 1.39188 1.40409 1.41797 1.42300 1.42490 1.43355 1.44490 1.45086 1.45861 1.46179 1.47598 1.48124 1.48620 1.48764 1.49439 1.50671 1.51258 1.51585 1.51680 1.52608 1.53318 1.53909 1.54493 1.54719 1.55058 1.55639 1.56202 1.56420 1.56605 1.57572 1.58182 1.58776 1.59977 1.60561 1.61298 1.61725 1.61924 1.62734 1.63571 1.63994 1.64787 1.64985 1.65635 1.66106 1.66674 1.67007 1.67551 1.68342 1.68954 1.69823 1.70703 1.71450 1.72250 1.73000 1.73299 1.74116 1.74725 1.74755 1.75409 1.76890 1.77530 1.78254 1.79036 1.79373 1.80008 1.80162 1.80814 1.82708 1.82973 1.83342 1.83794 1.84324 1.84961 1.85739 1.86114 1.86640 1.87463 1.88388 1.89175 1.89892 1.90328 1.91292 1.91840 1.91970 1.92308 1.93287 1.94393 1.94505 1.95350 1.95900 1.97067 1.97330 1.98149 1.98752 1.99303 1.99638 2.00324 2.00754 2.01155 2.01488 2.02161 2.02379 2.02908 2.04012 2.04755 2.05269 2.05606 2.05840 2.06406 2.07926 2.08464 2.09195 2.09996 2.10660 2.11912 2.12086 2.12722 2.13565 2.14421 2.15062 2.16012 2.16855 2.18121 2.18437 2.19321 2.19857 2.20322 2.20965 2.21890 2.22857 2.23376 2.23987 2.24544 2.24678 2.25648 2.26906 2.28552 2.29986 2.30519 2.30858 2.32767 2.33198 2.35190 2.36020 2.36869 2.38341 2.38536 2.39575 2.40133 2.41549 2.42626 2.43757 2.44482 2.45399 2.46022 2.46712 2.48638 2.49281 2.50021 2.51021 2.51602 2.52767 2.53370 2.55094 2.57916 2.58507 2.59475 2.59613 2.60213 2.61986 2.63005 2.63088 2.63517 2.64563 2.65689 2.66434 2.68007 2.69020 2.72615 2.73373 2.74630 2.75831 2.76605 2.77035 2.77327 2.80141 2.83265 2.84359 2.84895 2.85991 2.88338 2.89689 2.92043 2.93360 2.94702 2.96112 2.99007 3.01218 3.03269 3.06998 3.09826 3.14542 3.18962 3.21591 3.24490 3.28386 3.32136 3.35463 3.42622 3.44589 3.45620 3.47620 3.49320 3.53776 3.57024 3.57807 3.63048 3.67069 3.68556 3.75370 3.86916 4.04674 4.26424 4.81739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C H C C C H H H N N O C H H H N C C H H C H H C H H H H H H H C C H 2.669538 0.074782 -0.567240 -0.020643 -0.781784 1.086025 2.075789 -1.031755 0.632718 0.615967 1.029871 -0.964525 -1.509699 -1.669235 -0.000176 -0.254375 -0.782628 0.681729 -0.048934 -0.399322 -0.047952 0.177946 0.847314 0.937508 -0.615275 -0.478156 1.191757 -0.485018 -0.616438 1.184207 -0.303272 -0.296999 -0.393346 -0.311602 -0.401164 -0.293845 -0.105304 -0.338310 0.571348 -1.059505 -0.00000 -7.3395 -4.1321 0.0380 8.4228 -121.6519 -120.2486 -129.4966 -20.8153 2.0250 -1.1031 2.1471 3.5504 -5.6976 -20.8153 2.0250 -1.1031 -254.4208 -16.9984 0.6892 -37.3033 -99.3426 -8.0930 4.4367 9.2869 -1.6603 -0.3948 -10581.6072 -1491.4716 -316.7487 -606.2564 75.4656 -79.9232 -12.8080 4.0458 -1.4690 -2108.5167 -1812.5273 -330.9180 -17.2429 13.2379 11.5094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-1-22 ACOOKSY 2024-01-22T00:00:00.000 0 ABN 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-898.986997 RMSD=5.654e-09 PG=C01 [X(C17H19N3O1)] 0 -4.254326656 -1.3791458158 0.0665988178 0 -2.8498123286 -1.0674784762 0.0739679473 0 -2.4557484208 0.3131189368 0.06224423 0 -4.828234056 1.005846358 0.0364264588 0 -0.2098937872 -0.1781080594 0.0886085831 0 -0.4851057998 -1.5902142169 0.0985828185 0 0.6214772641 -2.4827076576 0.1096967732 0 0.4296054295 -3.558544059 0.1095807626 0 1.9141896382 -2.0252983821 0.1165048242 0 2.2088968234 -0.6150092077 0.1221428217 0 1.1255832618 0.2748046487 0.0942178773 0 -4.5415502023 -2.4347206416 0.0757130218 0 2.7233661158 -2.7520808343 0.1188285775 0 1.2641012725 1.3527646152 0.0727752502 0 -1.2102036631 0.7514922985 0.0685300646 0 -3.4606695488 1.255509089 0.0432201465 0 -5.6322469697 1.934726931 0.0187470505 0 -6.6865983057 -0.6999719186 0.0401015016 0 -7.1663858608 -0.2560278288 -0.8477949772 0 -6.8862833466 -1.7812019785 0.0479026828 0 -7.1794449078 -0.2411460041 0.9131927826 0 3.5139536657 -0.1754229892 0.1699957935 0 3.8152269025 1.2528944266 0.1412066365 0 4.6369381205 -1.1061596654 0.1015880127 0 4.8175958068 1.382212232 0.5760045084 0 3.118077233 1.7759197849 0.8148566505 0 3.7721554029 1.8844356267 -1.2520083246 0 4.4457269902 -1.9580214889 0.7730709011 0 5.511013685 -0.5848313194 0.5185274329 0 4.9616519836 -1.6079112131 -1.3069456419 0 3.9595672338 2.9689265671 -1.1826696743 0 2.7911157428 1.7391616992 -1.7295659465 0 4.5380561687 1.4489895475 -1.9125214503 0 5.8002657205 -2.3234188318 -1.2729779768 0 5.2487838966 -0.7772776113 -1.9699754446 0 4.0976380633 -2.1173921943 -1.7617004822 0 -3.176820165 2.232659987 0.0340610563 0 -5.2161117086 -0.4175767124 0.0486532219 0 -1.8266182455 -2.0077546507 0.0906773825 0 -2.0668904491 -3.0743989909 0.0985563295