Gaussian 16 GINC-EXP-1-09 ACOOKSY CN-tCo ES64L-G16RevC.01 28-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 44 44 92 92 436 (5D, 7F) CC-pVDZ 126 126 C1[X(C12H20N4O8)] C1[X(C12H20N4O8)] RCAM-B3LYP CC-pVDZ FOpt # opt cam-b3lyp cc-pVDZ scrf=(smd,solvent=water) 328.15039999999993 0 1 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/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_25943264/Gau-2407401.inp" -scrdir="/scratch/acooksy/job_25943264/" CPU=115,116,117,118 nprocshared=4 mem=200MW chk=tCo-CN+6H2O_camb3_pc1_smd.chk # opt cam-b3lyp cc-pVDZ scrf=(smd,solvent=water) 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=1,74=-40/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,11=2,25=1,30=1,70=32205,71=1,72=1,74=-40/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 CN-tCo Add virtual bond connecting atoms H43 and O39 Dist= 3.05D+00. Add virtual bond connecting atoms O42 and H16 Dist= 3.16D+00. Add virtual bond connecting atoms H37 and O33 Dist= 3.26D+00. Add virtual bond connecting atoms O19 and H34 Dist= 3.36D+00. Add virtual bond connecting atoms H40 and O36 Dist= 3.30D+00. Add virtual bond connecting atoms H31 and O27 Dist= 3.48D+00. Add virtual bond connecting atoms H29 and O26 Dist= 3.65D+00. Add virtual bond connecting atoms O30 and H12 Dist= 3.86D+00. 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 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 15 16 18 19 20 20 20 24 26 27 27 27 30 30 33 33 33 36 36 36 39 39 39 42 42 2 12 18 3 26 15 17 17 18 19 6 11 15 7 26 8 9 10 13 11 24 14 30 16 42 20 34 21 22 23 25 29 28 29 31 31 32 34 35 37 37 38 40 40 41 43 43 44 1.358 1.0968 1.3673 1.4328 1.3963 1.3559 1.3268 1.3727 1.4081 1.2357 1.4073 1.3965 1.3973 1.3908 1.3829 1.0916 1.3958 1.4047 1.0898 1.4072 1.4361 1.0909 2.0411 1.0517 1.6745 1.4645 1.7795 1.0989 1.0974 1.1001 1.1643 1.9315 0.9699 0.9756 1.8416 0.9836 0.9694 0.985 0.9684 1.7267 0.9926 0.969 1.7455 0.991 0.9788 1.6115 1.0103 0.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 3 3 5 3 1 1 4 4 18 18 18 21 21 22 2 2 6 28 28 29 12 12 31 27 34 34 35 37 37 38 40 40 41 16 16 43 39 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 15 15 17 18 18 18 19 20 20 20 20 20 20 26 26 26 27 27 27 30 30 30 31 33 33 33 36 36 36 39 39 39 42 42 42 43 12 18 18 3 26 26 15 17 17 18 19 19 11 15 15 7 26 26 8 9 9 10 13 13 11 24 24 10 14 14 5 16 16 4 4 20 20 34 21 22 23 22 23 23 6 29 29 29 31 31 31 32 32 30 35 37 37 38 40 40 41 43 43 43 44 44 42 123.4114 119.6286 116.9599 118.4299 119.6065 121.9479 118.273 121.6295 120.0967 118.465 123.636 117.8987 118.8909 120.0256 121.0834 121.3584 120.7768 117.8608 118.9926 119.7243 121.2828 119.6736 120.2736 120.0524 120.3149 119.8983 119.7868 120.0321 118.7811 121.1857 120.852 121.6153 117.5158 120.4038 121.4344 120.3817 118.1838 140.0735 109.7313 108.4399 110.2293 110.3225 107.785 110.3328 117.6116 121.7565 120.3628 103.587 111.8579 99.9739 88.8899 110.2869 102.8747 162.2775 103.2056 106.4108 116.5439 103.0308 96.0461 105.8229 104.3748 124.2399 102.1467 94.4385 111.6879 102.2954 160.6023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 15 10 26 19 33 36 1 15 10 26 19 33 36 12 16 24 29 34 37 40 12 16 24 29 34 37 40 30 42 25 27 33 36 39 30 42 25 27 33 36 39 7 11 44 12 38 1 4 7 11 44 12 38 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 183.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8464 180.3966 176.4883 177.3199 167.944 168.7464 181.9388 181.0583 180.2364 175.5371 194.4368 177.2611 175.6909 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 12 12 18 18 2 2 18 18 2 2 12 12 1 1 26 26 1 1 3 3 2 2 17 17 2 15 18 19 17 17 19 19 17 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 26 26 5 5 7 7 6 6 8 8 7 7 13 13 9 9 24 24 3 3 5 5 1 1 1 4 4 4 4 4 2 2 6 6 28 29 12 32 34 34 35 35 37 37 38 38 40 41 16 44 1 1 1 1 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 18 18 18 18 18 18 19 19 26 26 26 26 27 27 30 30 33 33 33 33 36 36 36 36 39 39 42 42 2 2 2 2 30 30 30 30 18 18 18 18 3 3 3 3 26 26 26 26 15 15 15 15 17 17 17 17 18 18 18 18 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 42 42 42 42 20 20 20 20 20 20 33 33 27 27 27 27 31 31 31 31 36 36 36 36 39 39 39 39 43 43 43 43 3 26 3 26 31 32 31 32 4 20 4 20 15 17 15 17 6 29 6 29 5 16 5 16 4 4 3 3 1 20 1 20 34 34 7 26 7 26 10 14 10 14 3 16 3 16 8 9 8 9 2 29 2 29 10 13 10 13 11 24 11 24 5 14 5 14 43 44 43 44 21 22 23 21 22 23 35 37 28 31 28 31 30 30 27 27 38 40 38 40 41 43 41 43 42 42 39 39 -179.581 1.8352 0.5365 -178.0473 -16.9271 86.8407 161.4681 -94.764 -1.0121 179.1273 179.098 -0.7627 179.506 -0.18 -1.9451 178.3689 -174.3943 11.5459 7.0734 -166.9864 -4.2855 177.2466 175.4055 -3.0624 0.2862 -179.3942 -0.725 179.0629 1.101 -179.0355 -178.6993 1.1643 -9.9163 169.8728 -0.7309 -179.9978 179.427 0.1601 0.8632 -178.7595 -179.2964 1.0809 5.2424 -176.2288 -174.5962 3.9326 -179.6791 0.1088 -0.3916 179.3963 -6.0911 168.0555 174.617 -11.2364 0.3766 -179.8498 -179.8405 -0.0669 -0.2366 179.7535 179.9893 -0.0206 -0.3927 179.2207 179.6171 -0.7695 12.9933 -93.6878 -164.4628 88.8562 -124.886 -4.3202 116.559 55.249 175.8148 -63.3061 -140.8094 -20.9402 96.8699 -17.513 -75.5146 170.1024 -120.8793 -11.7594 23.0278 -87.5391 -61.1425 44.9558 51.2304 157.3287 -53.2504 -165.7804 50.86 -61.67 154.1889 37.2088 -42.9596 70.3863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 460 A 436 A 932 460 2129.3951857884 44 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00127 0.00208 0.00267 0.00315 0.00498 0.00567 0.00627 0.00690 0.00822 0.00971 0.01079 0.01202 0.01337 0.01454 0.01517 0.01564 0.01761 0.01797 0.01844 0.01918 0.01959 0.02004 0.02012 0.02029 0.02053 0.02073 0.02098 0.02106 0.02150 0.02163 0.02183 0.02373 0.02617 0.02866 0.03008 0.03622 0.03789 0.04398 0.04514 0.04681 0.04866 0.05294 0.05681 0.06004 0.06255 0.06338 0.06531 0.06654 0.07017 0.07183 0.07363 0.07464 0.07518 0.07636 0.07997 0.08193 0.08553 0.09742 0.10108 0.10814 0.11926 0.13258 0.14039 0.14991 0.15867 0.15972 0.15999 0.16000 0.16013 0.16036 0.16158 0.18367 0.19406 0.21970 0.22128 0.22677 0.23392 0.23853 0.23946 0.24326 0.24729 0.24950 0.25097 0.27010 0.28191 0.33185 0.33644 0.33776 0.33993 0.34500 0.34627 0.34778 0.34831 0.36399 0.37935 0.39773 0.40268 0.40338 0.41588 0.41946 0.42863 0.44563 0.45024 0.45854 0.46397 0.46617 0.47377 0.47518 0.47895 0.48451 0.48824 0.49855 0.50505 0.51114 0.52558 0.52615 0.53345 0.53412 0.53497 0.53604 0.54069 0.54661 0.60113 0.84101 1.24677 -2.07493885e-06 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 R43 R44 R45 R46 R47 R48 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 A74 A75 A76 A77 A78 A79 A80 A81 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 2.54937 2.06473 2.57942 2.69187 2.61948 2.54369 2.50155 2.57436 2.61448 2.35172 2.64754 2.62080 2.64182 2.61736 2.59468 2.06054 2.62643 2.63986 2.05833 2.64800 2.70942 2.05979 4.08473 1.97148 3.27097 2.76038 3.27151 2.07372 2.06940 2.07452 2.19258 3.62000 1.83533 1.84231 3.35141 1.86345 1.83285 1.86523 1.83362 3.19705 1.87902 1.83356 3.28361 1.87107 1.86201 3.15457 1.88845 1.83483 2.14368 2.09201 2.04748 2.06577 2.09207 2.12534 2.07369 2.11570 2.09379 2.08072 2.13013 2.07230 2.07625 2.09210 2.11483 2.12038 2.11065 2.05212 2.07224 2.08845 2.12249 2.08290 2.10043 2.09985 2.10895 2.09087 2.08337 2.08938 2.08321 2.11060 2.10318 2.10486 2.06884 2.09963 2.11219 2.10330 2.06758 2.16122 1.92078 1.89301 1.92309 1.91482 1.89660 1.91561 2.05701 2.09397 2.10907 1.79221 1.79228 1.71966 1.36479 1.47027 1.78961 3.02747 1.79549 1.82471 1.82720 1.79374 1.60236 1.68061 1.78359 1.87507 1.62630 1.61444 1.73905 1.79666 2.93372 3.22307 3.05254 3.14350 3.09861 3.18128 3.06539 2.96384 3.07520 3.09288 3.14211 2.95688 3.30161 3.07877 3.13204 3.13298 -0.01260 -0.01532 3.12228 -0.27508 1.54202 2.92373 -1.54235 -0.00607 -3.13165 3.12918 0.00360 -3.11845 0.01988 0.02721 -3.11765 3.05410 0.13995 -0.09161 -3.00577 0.04291 3.06228 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-0.00001 -0.00000 -0.00007 -0.00007 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00041 0.00038 -0.00013 -0.00009 0.00003 0.00007 -0.00003 -0.00004 0.00005 -0.00000 -0.00020 -0.00026 -0.00019 -0.00025 0.00012 0.00015 0.00011 0.00015 0.00025 0.00025 -0.00020 -0.00021 2.54937 2.06473 2.57942 2.69187 2.61948 2.54369 2.50154 2.57436 2.61448 2.35171 2.64754 2.62080 2.64181 2.61736 2.59468 2.06054 2.62643 2.63986 2.05833 2.64799 2.70942 2.05979 4.08478 1.97148 3.27097 2.76038 3.27148 2.07372 2.06940 2.07452 2.19258 3.62002 1.83533 1.84231 3.35137 1.86345 1.83285 1.86523 1.83362 3.19708 1.87902 1.83356 3.28365 1.87106 1.86201 3.15454 1.88845 1.83483 2.14368 2.09201 2.04748 2.06576 2.09207 2.12534 2.07369 2.11570 2.09379 2.08071 2.13012 2.07231 2.07625 2.09210 2.11483 2.12039 2.11065 2.05212 2.07224 2.08845 2.12249 2.08290 2.10043 2.09985 2.10895 2.09087 2.08337 2.08938 2.08321 2.11060 2.10318 2.10485 2.06884 2.09963 2.11219 2.10331 2.06758 2.16119 1.92078 1.89301 1.92309 1.91482 1.89660 1.91561 2.05701 2.09394 2.10907 1.79221 1.79224 1.71967 1.36475 1.47033 1.78961 3.02749 1.79549 1.82477 1.82717 1.79373 1.60239 1.68055 1.78360 1.87504 1.62628 1.61446 1.73903 1.79666 2.93374 3.22308 3.05256 3.14350 3.09861 3.18123 3.06538 2.96384 3.07521 3.09286 3.14211 2.95692 3.30160 3.07884 3.13208 3.13297 -0.01262 -0.01534 3.12226 -0.27513 1.54197 2.92370 -1.54239 -0.00607 -3.13165 3.12917 0.00359 -3.11842 0.01990 0.02724 -3.11761 3.05402 0.14004 -0.09171 -3.00569 0.04294 3.06226 -3.09543 -0.07611 -0.00210 3.13619 -0.01954 3.13204 0.02404 -3.13324 -3.12721 -0.00131 -0.95923 2.19231 -0.01106 3.12145 3.13036 -0.02031 0.00417 -3.13530 -3.13725 0.00646 -0.04709 -3.06889 3.09434 0.07254 -3.12868 0.01046 0.02169 -3.12235 0.08714 2.99906 -3.06318 -0.15127 -0.00292 3.13966 3.13615 -0.00446 -0.00380 3.13923 3.13681 -0.00334 0.00313 -3.14062 -3.13990 -0.00046 0.24078 -1.57121 -3.05569 1.41550 -2.13191 -0.03707 2.06011 1.02530 3.12013 -1.06588 -1.27470 0.61033 1.46436 -0.34793 -1.37407 3.09682 -1.85886 -0.02360 0.34273 -1.07604 -1.06359 0.61434 0.81121 2.48914 -1.04227 -2.71043 0.75095 -0.91721 2.05100 0.23873 -0.43756 1.31626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.000749 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.668555e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 15 16 18 19 20 20 20 24 26 27 27 27 30 30 33 33 33 36 36 36 39 39 39 42 42 2 12 18 3 26 15 17 17 18 19 6 11 15 7 26 8 9 10 13 11 24 14 30 16 42 20 34 21 22 23 25 29 28 29 31 31 32 34 35 37 37 38 40 40 41 43 43 44 1.3491 1.0926 1.365 1.4245 1.3862 1.3461 1.3238 1.3623 1.3835 1.2445 1.401 1.3869 1.398 1.385 1.373 1.0904 1.3898 1.397 1.0892 1.4013 1.4338 1.09 2.1615 1.0433 1.7309 1.4607 1.7312 1.0974 1.0951 1.0978 1.1603 1.9156 0.9712 0.9749 1.7735 0.9861 0.9699 0.987 0.9703 1.6918 0.9943 0.9703 1.7376 0.9901 0.9853 1.6693 0.9993 0.9709 -DE/DX = 0.0|-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 = 0.0001|-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 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 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 3 3 5 3 1 1 4 4 18 18 18 21 21 22 2 2 6 28 28 29 12 12 31 27 34 34 35 37 37 38 40 40 41 16 16 43 39 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 15 15 17 18 18 18 19 20 20 20 20 20 20 26 26 26 27 27 27 30 30 30 31 33 33 33 36 36 36 39 39 39 42 42 42 43 12 18 18 3 26 26 15 17 17 18 19 19 11 15 15 7 26 26 8 9 9 10 13 13 11 24 24 10 14 14 5 16 16 4 4 20 20 34 21 22 23 22 23 23 6 29 29 29 31 31 31 32 32 30 35 37 37 38 40 40 41 43 43 43 44 44 42 122.8237 119.8635 117.3117 118.3597 119.8667 121.7731 118.8136 121.2207 119.9654 119.2162 122.0473 118.7341 118.9605 119.8685 121.171 121.4891 120.9314 117.5776 118.7307 119.6596 121.6095 119.3415 120.346 120.3125 120.8337 119.7982 119.3681 119.7125 119.359 120.9285 120.5032 120.5998 118.5355 120.2997 121.0198 120.5104 118.4636 123.829 110.0525 108.4614 110.1848 109.7111 108.6671 109.7564 117.8582 119.9758 120.8406 102.6861 102.69 98.529 78.1967 84.2401 102.5368 173.4611 102.8739 104.5483 104.691 102.7737 91.8086 96.292 102.1919 107.4336 93.1804 92.5008 99.64 102.9412 168.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 1 15 10 26 19 33 36 1 15 10 26 19 33 12 16 24 29 34 37 40 12 16 24 29 34 37 30 42 25 27 33 36 39 30 42 25 27 33 36 7 11 44 12 38 1 4 7 11 44 12 38 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.6684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8976 180.1093 177.5371 182.2742 175.6341 169.8157 176.1961 177.2088 180.0298 169.4166 189.1685 176.4005 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 12 12 18 18 2 2 18 18 2 2 12 12 1 1 26 26 1 1 3 3 2 2 17 17 2 15 18 19 17 17 19 19 17 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 26 26 5 5 7 7 6 6 8 8 7 7 13 13 9 9 24 24 3 3 5 5 1 1 1 4 4 4 4 4 2 2 6 6 28 29 12 32 34 34 35 35 37 37 38 38 40 41 16 1 1 1 1 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 18 18 18 18 18 18 19 19 26 26 26 26 27 27 30 30 33 33 33 33 36 36 36 36 39 39 42 2 2 2 2 30 30 30 30 18 18 18 18 3 3 3 3 26 26 26 26 15 15 15 15 17 17 17 17 18 18 18 18 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 42 42 42 42 20 20 20 20 20 20 33 33 27 27 27 27 31 31 31 31 36 36 36 36 39 39 39 39 43 43 43 3 26 3 26 31 32 31 32 4 20 4 20 15 17 15 17 6 29 6 29 5 16 5 16 4 4 3 3 1 20 1 20 34 34 7 26 7 26 10 14 10 14 3 16 3 16 8 9 8 9 2 29 2 29 10 13 10 13 11 24 11 24 5 14 5 14 43 44 43 44 21 22 23 21 22 23 35 37 28 31 28 31 30 30 27 27 38 40 38 40 41 43 41 43 42 42 39 179.5063 -0.722 -0.8779 178.8937 -15.7611 88.3513 167.5175 -88.37 -0.3478 -179.4304 179.2888 0.2062 -178.6741 1.1391 1.5589 -178.628 174.9873 8.0187 -5.2491 -172.2177 2.4584 175.4556 -177.3571 -4.36 -0.1196 179.6914 -1.1193 179.4531 1.3769 -179.5222 -179.1764 -0.0754 -54.9525 125.6172 -0.6339 178.8467 179.3567 -1.1627 0.2391 -179.6394 -179.7513 0.3701 -2.6952 -175.8347 177.2952 4.1557 -179.2606 0.5989 1.2421 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 328.15039999999993 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 6 6 6 6 6 1 6 6 6 1 1 1 7 1 7 7 8 6 1 1 1 6 7 8 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 -0.001455738 -0.007163757 -0.000816260 0.003248485 0.001216619 -0.000229855 -0.004303649 0.002064338 0.000678483 -0.016961993 0.011632137 0.002362443 -0.005676297 0.001341197 0.000847922 0.001272569 -0.000062902 -0.000460169 0.001298834 -0.004185644 -0.000407651 0.000596429 -0.000624696 -0.000424619 0.003774625 -0.002585253 -0.000470540 0.004380772 0.005651589 -0.000105970 0.000822682 0.004625759 0.000366084 -0.000734329 -0.001341876 -0.000229270 0.000385911 0.000182400 -0.000082231 -0.000752175 0.000631843 -0.000273419 0.005492744 0.001070464 -0.000427683 -0.000640386 0.004190295 0.000313358 0.004862674 0.002532316 -0.000203763 0.001677404 -0.009475233 -0.000989377 0.003573153 -0.003712300 -0.001543219 -0.000278135 -0.003003983 0.000157039 -0.001292172 0.001027977 0.000171880 0.001191754 -0.001633675 -0.000028807 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C H C C C H H H N H N N O C H H H C N O O H H O H H O H H O H H O H H O H H 0.172878 0.041521 0.230995 0.262569 0.082209 0.158776 -0.012414 0.014498 0.061820 0.013687 0.055475 0.008411 0.012379 0.002110 -0.132825 0.106259 -0.313418 -0.220173 -0.381446 0.068774 0.059507 0.055004 0.060487 -0.091210 -0.136075 -0.288939 -0.319239 0.188888 0.194208 -0.307893 0.157567 0.179430 -0.326857 0.166206 0.184354 -0.337615 0.163397 0.179429 -0.360625 0.154404 0.151525 -0.323275 0.183544 0.181691 -0.00000 -19.28966 -19.21526 -19.20384 -19.20008 -19.19743 -19.19418 -19.18962 -19.18627 -14.47232 -14.44557 -14.41367 -14.40929 -10.39853 -10.37673 -10.35093 -10.33840 -10.32880 -10.32356 -10.31532 -10.30796 -10.29315 -10.28780 -10.28573 -10.27936 -1.20117 -1.14847 -1.08737 -1.08372 -1.08335 -1.07203 -1.06528 -1.06131 -1.05509 -1.04868 -1.00400 -0.99676 -0.95956 -0.89691 -0.85614 -0.85094 -0.79515 -0.76662 -0.76124 -0.72954 -0.69092 -0.66313 -0.65226 -0.62581 -0.60079 -0.59128 -0.58307 -0.57839 -0.57412 -0.57196 -0.57034 -0.56575 -0.56405 -0.55699 -0.55325 -0.54130 -0.51731 -0.51546 -0.50525 -0.49328 -0.48997 -0.48207 -0.47842 -0.47161 -0.46692 -0.46289 -0.46112 -0.45540 -0.44681 -0.44474 -0.44171 -0.44042 -0.42823 -0.42551 -0.40689 -0.39526 -0.37701 -0.37389 -0.36869 -0.36494 -0.36418 -0.36267 -0.35870 -0.35510 -0.34774 -0.32290 -0.30086 -0.25515 -0.00994 0.00228 0.03020 0.06236 0.08580 0.10259 0.10428 0.11444 0.12314 0.13117 0.13840 0.13961 0.16116 0.16478 0.17536 0.18694 0.18898 0.19889 0.21021 0.21422 0.21549 0.22989 0.23418 0.24042 0.24757 0.26528 0.27319 0.27921 0.28726 0.29102 0.30300 0.30512 0.30859 0.32371 0.34101 0.34851 0.36149 0.36651 0.37085 0.38714 0.39995 0.42113 0.43446 0.43970 0.44896 0.45135 0.47781 0.48013 0.48246 0.49312 0.50155 0.51867 0.52423 0.53116 0.53915 0.54116 0.55127 0.55183 0.55811 0.56074 0.56452 0.57277 0.57741 0.58357 0.58605 0.59116 0.59620 0.60777 0.61136 0.61803 0.62474 0.63706 0.65072 0.65569 0.66230 0.67221 0.67508 0.68160 0.68529 0.69254 0.69552 0.69894 0.70393 0.70750 0.71053 0.71892 0.72362 0.72959 0.73775 0.74046 0.75247 0.75867 0.78343 0.78583 0.79155 0.80106 0.83428 0.84802 0.85934 0.86178 0.86892 0.89105 0.89787 0.90983 0.91688 0.91902 0.92338 0.92903 0.93231 0.94081 0.95599 0.96265 0.97108 0.98241 0.99471 1.00958 1.01318 1.01521 1.02036 1.02537 1.03599 1.04655 1.05393 1.05921 1.06790 1.07142 1.07686 1.08186 1.09133 1.09167 1.09636 1.10176 1.11202 1.11267 1.11659 1.12911 1.13562 1.13693 1.14766 1.16030 1.16229 1.16766 1.18016 1.18561 1.19609 1.20879 1.21871 1.21981 1.22693 1.23827 1.24620 1.25432 1.25485 1.26139 1.28018 1.28150 1.29164 1.29840 1.30881 1.31811 1.32539 1.32972 1.33624 1.34198 1.34626 1.35983 1.36029 1.36557 1.36804 1.38663 1.39736 1.40487 1.41245 1.43689 1.45223 1.45627 1.47747 1.48639 1.50022 1.50304 1.50548 1.50970 1.52459 1.53401 1.53550 1.55615 1.57073 1.57311 1.57798 1.57913 1.58766 1.58965 1.60696 1.61922 1.62878 1.63879 1.65041 1.66843 1.67232 1.67599 1.69151 1.69272 1.69550 1.69976 1.70516 1.71554 1.71791 1.72867 1.73143 1.73973 1.75423 1.75949 1.76572 1.77833 1.78039 1.79076 1.79340 1.80428 1.80851 1.81880 1.82085 1.82827 1.83888 1.84168 1.84363 1.84896 1.85374 1.86499 1.87464 1.87879 1.88979 1.89153 1.90362 1.91668 1.94480 1.95207 1.96063 1.97176 1.98287 1.98872 2.00096 2.00995 2.03211 2.05241 2.07531 2.09156 2.10446 2.11387 2.12034 2.14571 2.16150 2.17724 2.18148 2.18928 2.19458 2.20013 2.20419 2.21365 2.22820 2.24197 2.25026 2.27852 2.30994 2.32294 2.36314 2.39244 2.39741 2.40800 2.42058 2.44919 2.46142 2.47147 2.48465 2.49867 2.51275 2.51638 2.54241 2.54660 2.55677 2.57148 2.58326 2.59133 2.59884 2.61492 2.62426 2.63730 2.64777 2.67952 2.68543 2.69292 2.71656 2.74330 2.75679 2.77314 2.79658 2.85144 2.87258 2.89182 2.91591 2.92389 2.94336 2.96450 2.97297 2.98555 2.99195 2.99801 3.00498 3.00720 3.01649 3.01900 3.02476 3.02729 3.03823 3.05332 3.06095 3.08813 3.09992 3.15032 3.18753 3.19229 3.19742 3.20443 3.21642 3.21799 3.23981 3.29872 3.33615 3.47516 3.50588 3.52416 3.53963 3.55020 3.56612 3.58185 3.58525 3.61833 3.73417 3.75660 3.84416 3.84817 3.85244 3.86345 3.86589 3.90226 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 41 42 43 44 C C C C C C C H C C C H H H N H N N O C H H H C N O O H H O H H O H H O H H O H H O H H 0.179022 0.050319 0.235402 0.265627 0.087244 0.160697 -0.012592 0.011747 0.066022 0.015226 0.059609 -0.008131 0.012061 0.008237 -0.119086 0.095100 -0.316969 -0.202736 -0.406115 0.071200 0.062198 0.052348 0.062014 -0.095595 -0.132916 -0.277570 -0.311792 0.190426 0.200415 -0.328764 0.162460 0.180947 -0.327312 0.171909 0.184722 -0.340821 0.162258 0.175747 -0.371600 0.146869 0.153704 -0.323000 0.167362 0.184105 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3783 12.0581 1.5154 12.2309 -196.3844 -187.3399 -131.9979 2.0471 16.3805 2.2253 -24.4770 -15.4325 39.9095 2.0471 16.3805 2.2253 251.2076 54.3925 6.3440 -16.4047 299.5497 45.4959 36.2635 15.5092 -31.1053 9.1294 -10779.8676 -6506.0820 -372.5050 -783.5983 249.4962 -92.2120 88.3562 93.6370 41.0375 -2967.9603 -1409.7024 -807.5740 35.0611 70.7699 4.3564 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1289.7511426 9.57E-9 2.546E-5 -17.8866442,-11.2737308,29.160375,0.6565636,13.0038725,2.6022587 C01 [X(C12H20N4O8)] -1.0658396 4.644653 0.6682353 0.000030948 -0.000002641 0.000017126 0.000003872 0.000004633 -0.000022348 -0.000078290 -0.000005543 0.000015058 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-0.000017419 0.000019711 0.000016742 0.000011980 0.000005269 -0.000014730 -0.000006300 -0.000008178 0.000004762 -0.000004423 0.000002799 -0.000043463 0.000049164 -0.000001592 -0.000014675 -0.000006305 -0.000064462 -0.000024038 -0.000057923 0.000036400 0.000036009 -0.000007410 -0.000000399 -0.000001947 0.000036406 -0.000027806 -0.000028971 -0.000060183 0.000027288 -0.000003697 0.000050395 0.000006896 0.000001099 0.000016130 -0.000019518 -0.000019263 -0.000021788 -0.000006820 0.000055592 0.000065556 -0.000006304 0.000005718 0.000000471 328.15039999999993 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 126 C1[X(C12H20N4O8)] RCAM-B3LYP TD-FC CC-pVDZ SP # td=(nstates=30) cam-b3lyp cc-pVDZ scrf=(smd,solvent=water)geom=check guess=check 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 0 0 0 0 328.15039999999993 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; nprocshared=4 mem=200MW chk=tCo-CN+6H2O_camb3_pc1_smd.chk # td=(nstates=30) cam-b3lyp cc-pVDZ scrf=(smd,solvent=water) geom=chec 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=1,74=-40,116=-2/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=30/1 9/41=30,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 CN-tCo Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tCo-CN+6H2O_camb3_pc1_smd.chk" Charge = 0 Multiplicity = 1 CC-pVDZ (5D, 7F) 460 A 436 A 436 932 460 92 92 2157.3709025611 44 44 44 1.00e+00 60 F 0.000000 1.349069 0.000000 2.382179 1.424477 0.000000 2.392417 2.749751 2.329775 0.000000 4.091169 2.743058 2.382559 4.711864 0.000000 3.599927 2.363359 2.780062 4.926430 1.401016 0.000000 4.721688 3.618726 4.164685 6.275917 2.430712 1.385047 0.000000 4.811317 3.937625 4.780669 6.682990 3.405996 2.135235 1.090389 0.000000 5.967805 4.761592 5.005835 7.263513 2.804668 2.398999 1.389848 2.170075 0.000000 6.274842 4.956622 4.793211 7.121609 2.411094 2.759798 2.405395 3.406977 1.396952 0.000000 5.477222 4.129374 3.652033 5.958362 1.386868 2.401645 2.796225 3.886073 2.433437 1.401259 0.000000 1.092609 2.147502 3.401444 3.361968 4.785089 4.007989 4.897502 4.738939 6.240017 6.763477 6.147587 0.000000 6.873358 5.730179 6.070038 8.300836 3.893867 3.389438 2.155862 2.511676 1.089223 2.161903 3.419997 7.034205 0.000000 6.098532 4.774319 3.996880 6.177711 2.143310 3.390037 3.886210 4.975971 3.424187 2.172933 1.089993 6.882068 4.324540 0.000000 3.600821 2.385220 1.346061 3.561894 1.397989 2.422402 3.699241 4.556952 4.202384 3.700188 2.425867 4.524867 5.291598 2.656300 0.000000 4.456172 3.342316 2.080855 3.909670 2.106231 3.356553 4.531294 5.466450 4.801663 4.022435 2.629201 5.443952 5.874848 2.411478 1.043263 0.000000 2.752096 2.395059 1.323763 1.362292 3.592638 4.103607 5.487934 6.080151 6.301292 5.981330 4.736326 3.843397 7.373854 4.860610 2.311759 2.551646 0.000000 1.364970 2.348822 2.706336 1.383523 4.899384 4.711296 5.941965 6.129350 7.108357 7.235479 6.257581 2.103692 8.070115 6.695885 4.052171 4.679078 2.368524 0.000000 3.510300 3.993292 3.474026 1.244474 5.837888 6.150121 7.508774 7.927378 8.462095 8.241521 7.016098 4.364794 9.511012 7.113480 4.592313 4.742182 2.281164 2.262367 0.000000 2.453859 3.690001 4.166416 2.444228 6.333094 6.029009 7.174766 7.217045 8.411516 8.634521 7.701128 2.623721 9.325852 8.156194 5.512381 6.112181 3.694517 1.460732 2.684924 0.000000 3.183801 4.330128 4.647096 2.733636 6.859384 6.645417 7.810157 7.886992 9.009985 9.172959 8.194636 3.401430 9.937065 8.585495 5.964877 6.466156 4.017012 2.106464 2.660534 1.097364 0.000000 2.504595 3.851712 4.653536 3.342158 6.589621 6.053519 7.054003 6.931097 8.367295 8.764642 7.975105 2.193584 9.201461 8.553628 5.972284 6.698478 4.452718 2.084711 3.756264 1.095077 1.792767 0.000000 3.161820 4.310201 4.649134 2.751942 6.870522 6.641500 7.813637 7.882524 9.028075 9.200223 8.220310 3.364639 9.957467 8.618085 5.972028 6.503007 4.034891 2.108435 2.693869 1.097787 1.783396 1.793612 0.000000 7.687701 6.358743 6.073636 8.393018 3.717045 4.193552 3.717197 4.615097 2.449044 1.433762 2.447401 8.196114 2.676513 2.683118 4.873266 4.971822 7.183252 8.603147 9.462388 10.019966 10.531606 10.183061 10.568165 0.000000 8.836281 7.502515 7.153306 9.456818 4.827854 5.353814 4.829221 5.669398 3.503787 2.594025 3.501898 9.355780 3.489784 3.496230 5.908330 5.886770 8.211552 9.724425 10.490884 11.150561 11.644848 11.334005 11.687279 1.160264 0.000000 2.367266 1.386169 2.455615 4.135731 2.413642 1.373047 2.358904 2.558287 3.635224 4.132287 3.665564 2.646916 4.512676 4.551581 2.803309 3.844955 3.661448 3.617258 5.379167 4.820714 5.500299 4.740222 5.463362 5.565981 6.726198 0.000000 3.718493 3.749893 5.122545 6.083088 5.112902 3.777001 3.734573 2.956604 5.050943 6.107002 6.137818 3.004961 5.439044 7.150803 5.656974 6.689927 6.103565 5.011754 7.216243 5.578895 6.237342 4.922565 6.319278 7.436205 8.536005 2.879998 0.000000 3.915823 3.934751 5.240674 6.188971 5.212748 3.937009 3.887201 3.169675 5.140134 6.165811 6.200922 3.266639 5.517015 7.194791 5.752013 6.749574 6.198744 5.153434 7.303975 5.716645 6.224324 5.084030 6.575103 7.467370 8.551015 3.134843 0.971213 0.000000 3.060774 2.871322 4.215553 5.363369 4.185647 2.872568 3.032787 2.455673 4.407129 5.347889 5.263910 2.572047 4.946343 6.255952 4.709044 5.746978 5.258435 4.412697 6.544381 5.188072 5.888834 4.694264 5.901245 6.723048 7.850762 1.915620 0.974908 1.519728 0.000000 3.250301 4.185361 5.526925 5.371068 6.575717 5.515620 6.000478 5.458424 7.388912 8.208285 7.859715 2.161546 7.959351 8.718078 6.559083 7.527134 5.991804 4.008690 6.202066 3.841061 4.538120 2.865082 4.432190 9.622839 10.770969 4.194869 2.755459 3.125868 3.020378 0.000000 3.228374 3.880708 5.289588 5.544850 6.007003 4.838589 5.174878 4.558394 6.553035 7.453633 7.224927 2.184642 7.066898 8.142685 6.175800 7.183294 5.954242 4.253903 6.511373 4.393915 5.083588 3.533769 5.067158 8.847962 9.984066 3.598463 1.773490 2.201199 2.146757 0.986095 0.000000 3.276376 4.176082 5.480582 5.324237 6.545771 5.517717 6.031112 5.523061 7.407826 8.199094 7.828872 2.278636 7.993528 8.671018 6.504914 7.467964 5.932188 4.004848 6.145485 3.868171 4.731714 2.970894 4.247933 9.609759 10.755525 4.204640 3.083633 3.677220 3.196133 0.969902 1.525879 0.000000 5.697051 5.956928 5.163058 3.554877 7.251167 7.819501 9.177771 9.715868 9.960029 9.523462 8.213185 6.548678 11.026427 8.066644 5.928796 5.767251 3.970362 4.592300 2.710852 4.869681 5.005830 5.898289 4.305932 10.582651 11.500680 7.253353 9.349574 9.604836 8.598052 8.291279 8.649762 7.986739 0.000000 4.869602 5.175399 4.420665 2.635266 6.624759 7.135267 8.507564 9.020312 9.341062 8.960499 7.659991 5.741555 10.410168 7.582351 5.296271 5.214462 3.175814 3.718651 1.731209 4.055387 4.142247 5.113774 3.641838 10.075172 11.032521 6.514656 8.566570 8.764695 7.830995 7.539070 7.876534 7.314472 0.987038 0.000000 5.598465 5.966320 5.351431 3.721492 7.442897 7.881041 9.205027 9.667224 10.053748 9.716501 8.464445 6.350285 11.095351 8.408100 6.196987 6.163480 4.271559 4.529565 2.994856 4.670464 4.957802 5.620823 3.938207 10.822728 11.770957 7.220875 9.159350 9.495864 8.441469 7.943878 8.359414 7.551187 0.970312 1.530532 0.000000 6.343885 6.023009 4.890330 4.511400 6.269389 7.170929 8.434966 9.183043 8.890640 8.180967 6.864392 7.333073 9.935762 6.475135 5.046443 4.577007 4.055139 5.688142 4.293602 6.522030 6.857038 7.453668 6.163265 8.995502 9.761172 7.059688 9.639279 9.945981 8.741540 9.289142 9.394500 8.918107 2.683191 3.053274 3.089801 0.000000 6.019079 5.906431 4.875912 4.026820 6.572589 7.352331 8.667556 9.339815 9.256651 8.651634 7.326147 6.975071 10.316993 7.033882 5.285118 4.935010 3.866280 5.192441 3.600835 5.857119 6.137691 6.831120 5.421482 9.570328 10.400855 7.060979 9.488548 9.782795 8.636180 8.874644 9.073022 8.518592 1.691805 2.162262 2.153216 0.994335 0.000000 5.759680 5.367742 4.311513 4.209403 5.587255 6.422668 7.653536 8.378663 8.129999 7.486049 6.217946 6.720787 9.159311 5.922811 4.447587 4.101333 3.664555 5.261019 4.235749 6.189531 6.659263 7.037828 5.859706 8.346547 9.150142 6.319243 8.895411 9.256621 7.988486 8.649452 8.709937 8.235266 3.032347 3.242290 3.228472 0.970278 1.535177 0.000000 5.617319 5.121546 3.752779 3.688844 5.097834 6.159923 7.460049 8.290320 7.854548 7.054452 5.653317 6.706829 8.932111 5.187603 3.761036 3.060109 2.866909 5.028713 3.643317 6.084155 6.140580 7.029639 6.167099 7.865745 8.643099 6.186009 8.853658 8.903772 7.964149 8.846261 8.818448 8.750209 3.679368 3.344077 4.435255 2.717755 2.879625 2.955213 0.000000 5.846858 5.396853 4.074593 3.896305 5.440498 6.473746 7.772632 8.588474 8.178948 7.389399 6.000592 6.919925 9.252428 5.538561 4.120223 3.474242 3.177990 5.222101 3.772118 6.219480 6.382391 7.177715 6.136969 8.194543 8.963424 6.463511 9.142093 9.290701 8.237474 9.019820 9.037545 8.819774 3.161506 3.060271 3.860091 1.737611 2.029053 2.080932 0.990126 0.000000 4.637332 4.190337 2.864243 2.750973 4.495504 5.423997 6.766284 7.531206 7.294995 6.635451 5.251299 5.726003 8.382762 4.966462 3.107075 2.627196 1.889980 4.065820 2.885848 5.176629 5.281021 6.090118 5.329766 7.588834 8.461589 5.318553 7.921699 7.975319 7.048088 7.865915 7.842922 7.787992 3.503795 2.953630 4.151155 2.985446 2.972100 2.981434 0.985333 1.537304 0.000000 6.055578 5.031969 3.690223 5.039868 3.597655 4.956239 5.987310 6.995507 5.967596 4.894712 3.557981 7.085033 6.972559 2.798912 2.770923 1.730920 3.730922 6.060196 5.564226 7.418450 7.634777 8.132697 7.727946 5.442446 6.101921 5.563655 8.392311 8.401953 7.457575 9.202226 8.888556 9.146953 6.074464 5.682878 6.649895 4.441734 4.989455 4.246106 2.655157 3.127400 2.813510 0.000000 5.874329 5.021810 3.605789 4.501038 4.120945 5.391764 6.550498 7.500794 6.695549 5.721138 4.341331 6.947457 7.736444 3.697477 3.018921 2.036095 3.295949 5.661992 4.847347 6.936153 7.100628 7.743557 7.162843 6.372106 7.071664 5.778246 8.593160 8.622002 7.662936 9.100500 8.891801 9.024195 5.171998 4.814180 5.808224 3.642885 4.122367 3.585704 1.669324 2.181142 1.984952 0.999324 0.000000 6.236469 5.232943 3.945142 5.257443 3.804105 5.120449 6.105852 7.103383 6.059220 4.994825 3.722651 7.245879 7.038873 2.990679 3.067747 2.121720 3.994581 6.247516 5.771537 7.585311 7.690784 8.284157 8.002056 5.502214 6.133166 5.742732 8.468668 8.366436 7.573940 9.350701 9.010872 9.394837 6.555596 6.075314 7.191381 5.179969 5.631839 5.058393 2.995581 3.684905 3.122795 0.970949 1.541424 0.000000 C12H20N4O8 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 0 0 0 0 328.15039999999993 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2261864 0.1476255 0.0934759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 Singlet-A 3.8657 320.73 0.0965 0.000 92 93 0.67529 92 94 0.15452 -1289.60908185 2 Singlet-A 4.3587 284.45 0.3740 0.000 90 95 -0.11229 91 93 0.21060 92 93 -0.13347 92 94 0.63174 92 96 0.10029 3 Singlet-A 4.8539 255.43 0.0653 0.000 90 93 -0.23097 91 94 0.25083 92 95 0.58984 4 Singlet-A 5.3216 232.98 0.9391 0.000 90 94 -0.12356 91 93 0.60547 91 94 0.15260 92 94 -0.21619 5 Singlet-A 5.7027 217.41 0.1071 0.000 90 93 -0.37825 91 94 0.42802 92 95 -0.32404 92 96 -0.20221 6 Singlet-A 5.8513 211.89 0.0008 0.000 82 93 -0.14691 82 94 -0.11276 84 93 0.17804 84 94 0.12375 87 93 0.15023 87 94 0.10717 88 93 -0.32730 88 94 -0.23470 89 93 0.33444 89 94 0.23597 7 Singlet-A 6.0024 206.56 0.2312 0.000 85 93 0.10037 90 94 -0.23864 91 93 -0.16733 91 94 0.18105 91 95 0.27915 92 95 -0.14198 92 96 0.50127 8 Singlet-A 6.2897 197.12 0.0222 0.000 87 93 -0.20001 87 94 -0.10155 87 96 0.14775 88 93 0.22183 88 94 0.12431 88 96 -0.12598 89 93 0.34661 89 94 0.13480 89 95 -0.11104 89 96 -0.32436 90 94 0.15826 9 Singlet-A 6.3067 196.59 0.2628 0.000 89 93 -0.12424 89 96 0.11445 90 93 0.19379 90 94 0.41780 90 95 -0.14070 91 94 0.25528 91 95 -0.24110 92 96 0.24028 10 Singlet-A 6.3376 195.63 0.1167 0.000 85 93 0.12282 90 93 0.47018 90 94 -0.13711 91 93 -0.11576 91 94 0.31293 92 96 -0.29468 11 Singlet-A 6.5930 188.05 0.3714 0.000 85 94 0.14151 90 94 0.28533 91 95 0.54198 91 96 0.18221 92 96 -0.11780 12 Singlet-A 6.6683 185.93 0.0002 0.000 78 97 -0.11087 80 97 0.13336 85 97 0.16039 90 97 0.32765 92 97 0.54790 13 Singlet-A 6.7784 182.91 0.0003 0.000 87 93 -0.10670 87 94 -0.10675 88 93 0.15193 89 93 0.13502 89 94 0.36279 89 95 0.37237 89 96 0.33034 14 Singlet-A 6.9538 178.30 0.0454 0.000 85 93 0.12129 85 94 -0.11866 90 94 0.26324 90 95 0.53161 91 93 0.11380 91 96 -0.22808 15 Singlet-A 7.0342 176.26 0.0010 0.000 79 93 0.25209 79 94 -0.22152 92 98 -0.10092 92 100 -0.29448 92 101 0.41370 92 104 -0.17208 92 106 0.14962 16 Singlet-A 7.0685 175.40 0.0002 0.000 79 93 0.40892 79 94 -0.35292 79 96 0.11892 79 103 -0.13658 92 97 -0.12653 92 100 0.18361 92 101 -0.25471 92 104 0.10478 17 Singlet-A 7.1472 173.47 0.0008 0.000 82 95 0.13039 82 96 0.14523 84 95 -0.10524 84 96 -0.11197 87 94 -0.15533 87 95 -0.18330 87 96 -0.18005 88 93 -0.12613 88 94 0.26329 88 95 0.30754 88 96 0.29552 89 93 0.15293 18 Singlet-A 7.2447 171.14 0.0671 0.000 84 93 0.22243 85 93 0.56020 90 94 0.12896 90 95 -0.20368 91 94 -0.11938 19 Singlet-A 7.3566 168.53 0.0009 0.000 85 94 -0.10540 85 95 0.19615 90 95 0.19295 90 96 -0.12841 91 93 0.13096 91 95 -0.11392 91 96 0.54169 20 Singlet-A 7.4025 167.49 0.1470 0.000 78 93 0.13113 79 97 -0.14213 80 93 -0.21750 84 94 0.19538 85 94 0.50556 90 94 -0.10278 90 95 0.17134 91 95 -0.14151 21 Singlet-A 7.4379 166.69 0.0001 0.000 77 93 -0.13703 82 93 0.32895 84 94 -0.10575 86 93 -0.14985 87 93 0.45086 87 94 0.17713 88 94 0.10688 89 93 0.13747 22 Singlet-A 7.4808 165.74 0.0005 0.000 77 93 0.14065 82 93 -0.34663 82 94 -0.10451 84 94 0.11847 87 93 0.23798 87 94 0.20097 88 93 0.40138 88 94 0.11708 23 Singlet-A 7.5032 165.24 0.0041 0.000 92 98 0.14100 92 99 0.63375 92 101 0.10050 24 Singlet-A 7.5959 163.23 0.0015 0.000 77 94 0.10420 82 93 0.11011 82 94 -0.10545 84 93 0.39342 84 94 0.25115 84 95 0.20315 85 93 -0.14713 85 94 -0.10592 87 94 -0.16446 88 94 0.20621 89 94 -0.14410 25 Singlet-A 7.6784 161.47 0.0005 0.000 77 94 -0.14432 82 93 0.24619 82 94 0.30480 84 93 0.16927 84 94 0.25121 87 94 0.13406 87 95 -0.11322 88 94 -0.20048 88 95 0.16553 89 93 -0.11309 89 94 0.14181 26 Singlet-A 7.6949 161.13 0.0012 0.000 90 97 0.14501 91 97 0.11517 91 100 -0.12977 92 97 -0.10035 92 99 -0.19408 92 100 0.47559 92 101 0.20099 92 104 -0.16002 92 106 0.10311 27 Singlet-A 7.7104 160.80 0.0004 0.000 78 97 -0.13008 80 97 0.13164 90 97 0.40044 91 97 0.35412 92 97 -0.27154 92 100 -0.18181 92 101 -0.12693 28 Singlet-A 7.7959 159.04 0.0256 0.000 92 98 0.59609 92 99 -0.10212 92 102 -0.16424 29 Singlet-A 7.8248 158.45 0.0941 0.000 78 94 0.12567 79 97 0.12474 80 93 0.38828 80 96 -0.10545 85 94 0.20869 85 96 0.11574 90 95 0.15492 90 96 0.23715 92 98 -0.16218 92 103 -0.21550 30 Singlet-A 7.9175 156.60 0.0035 0.000 85 93 0.10220 86 93 0.58622 86 94 0.29904 87 93 0.14240 PT5080S 2023-10-28T13:44:33.000 -19.28966 -19.21526 -19.20384 -19.20008 -19.19743 -19.19418 -19.18962 -19.18627 -14.47232 -14.44556 -14.41367 -14.40929 -10.39853 -10.37673 -10.35093 -10.33840 -10.32880 -10.32356 -10.31532 -10.30796 -10.29315 -10.28780 -10.28573 -10.27936 -1.20117 -1.14847 -1.08737 -1.08372 -1.08335 -1.07203 -1.06528 -1.06131 -1.05509 -1.04867 -1.00400 -0.99676 -0.95956 -0.89691 -0.85614 -0.85094 -0.79515 -0.76662 -0.76124 -0.72954 -0.69092 -0.66313 -0.65226 -0.62581 -0.60079 -0.59128 -0.58307 -0.57839 -0.57412 -0.57196 -0.57034 -0.56575 -0.56405 -0.55699 -0.55325 -0.54130 -0.51731 -0.51546 -0.50525 -0.49328 -0.48997 -0.48207 -0.47842 -0.47161 -0.46692 -0.46289 -0.46112 -0.45540 -0.44681 -0.44474 -0.44171 -0.44042 -0.42823 -0.42551 -0.40689 -0.39526 -0.37701 -0.37389 -0.36869 -0.36494 -0.36418 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1.01521 1.02036 1.02537 1.03599 1.04655 1.05393 1.05921 1.06790 1.07142 1.07686 1.08186 1.09133 1.09167 1.09636 1.10176 1.11202 1.11267 1.11659 1.12911 1.13562 1.13693 1.14766 1.16030 1.16229 1.16766 1.18016 1.18561 1.19609 1.20879 1.21871 1.21981 1.22693 1.23827 1.24620 1.25432 1.25485 1.26139 1.28018 1.28150 1.29164 1.29840 1.30881 1.31811 1.32539 1.32972 1.33624 1.34198 1.34626 1.35983 1.36029 1.36557 1.36804 1.38663 1.39736 1.40487 1.41245 1.43689 1.45223 1.45627 1.47747 1.48639 1.50022 1.50304 1.50548 1.50970 1.52459 1.53401 1.53550 1.55615 1.57073 1.57311 1.57798 1.57913 1.58766 1.58965 1.60696 1.61922 1.62878 1.63879 1.65041 1.66843 1.67232 1.67599 1.69151 1.69272 1.69550 1.69976 1.70516 1.71554 1.71791 1.72867 1.73143 1.73973 1.75423 1.75949 1.76572 1.77833 1.78039 1.79076 1.79340 1.80428 1.80851 1.81880 1.82085 1.82827 1.83888 1.84168 1.84363 1.84896 1.85374 1.86499 1.87464 1.87879 1.88979 1.89153 1.90362 1.91668 1.94480 1.95207 1.96063 1.97176 1.98287 1.98872 2.00096 2.00995 2.03211 2.05241 2.07531 2.09156 2.10446 2.11387 2.12034 2.14571 2.16150 2.17724 2.18148 2.18928 2.19458 2.20013 2.20419 2.21365 2.22820 2.24197 2.25026 2.27852 2.30994 2.32294 2.36314 2.39244 2.39741 2.40800 2.42058 2.44919 2.46142 2.47147 2.48465 2.49867 2.51275 2.51638 2.54241 2.54660 2.55677 2.57148 2.58326 2.59133 2.59884 2.61492 2.62426 2.63730 2.64777 2.67953 2.68543 2.69292 2.71656 2.74330 2.75679 2.77314 2.79658 2.85144 2.87258 2.89182 2.91591 2.92389 2.94336 2.96450 2.97297 2.98555 2.99195 2.99801 3.00498 3.00720 3.01649 3.01900 3.02476 3.02729 3.03822 3.05332 3.06095 3.08813 3.09992 3.15032 3.18753 3.19229 3.19742 3.20443 3.21642 3.21799 3.23981 3.29872 3.33614 3.47516 3.50588 3.52416 3.53963 3.55020 3.56612 3.58185 3.58525 3.61833 3.73417 3.75660 3.84416 3.84817 3.85243 3.86345 3.86589 3.90226 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 41 42 43 44 C C C C C C C H C C C H H H N H N N O C H H H C N O O H H O H H O H H O H H O H H O H H 0.179022 0.050320 0.235403 0.265626 0.087244 0.160697 -0.012592 0.011747 0.066022 0.015227 0.059608 -0.008131 0.012061 0.008237 -0.119084 0.095100 -0.316973 -0.202738 -0.406112 0.071200 0.062198 0.052348 0.062014 -0.095594 -0.132917 -0.277570 -0.311792 0.190426 0.200415 -0.328764 0.162460 0.180947 -0.327313 0.171909 0.184722 -0.340820 0.162258 0.175747 -0.371599 0.146868 0.153704 -0.322999 0.167362 0.184105 -0.00000 -1.3783 12.0581 1.5154 12.2309 -196.3844 -187.3399 -131.9979 2.0470 16.3805 2.2253 -24.4770 -15.4325 39.9095 2.0470 16.3805 2.2253 251.2086 54.3926 6.3440 -16.4045 299.5500 45.4958 36.2635 15.5092 -31.1053 9.1294 -10779.8687 -6506.0820 -372.5051 -783.5994 249.4959 -92.2122 88.3561 93.6370 41.0375 -2967.9609 -1409.7023 -807.5740 35.0612 70.7699 4.3564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-1-09 ACOOKSY 2023-10-28T00:00:00.000 0 CN-tCo 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1289.7511426 RMSD=7.235e-09 PG=C01 [X(C12H20N4O8)] 0 0.9821803677 2.1935592681 -0.1345951708 0 0.0500035635 1.2217931701 -0.0527210736 0 0.4563536258 -0.1258073441 -0.2717839381 0 2.6626291025 0.5523184776 -0.5885570663 0 -1.8168605936 -0.7874030443 -0.0046190197 0 -2.1981163257 0.5430306994 0.2131772199 0 -3.5230481164 0.8919883783 0.4160087751 0 -3.7707791197 1.9427623853 0.569145066 0 -4.5017258741 -0.0948571925 0.4173300335 0 -4.1319515935 -1.4259175679 0.2099185161 0 -2.791440104 -1.7741123923 -0.0029555534 0 0.7498262459 3.2510265883 0.0122664267 0 -5.5468441063 0.1668012923 0.5775460036 0 -2.5013090054 -2.8120790763 -0.1658485989 0 -0.4712013667 -1.0998382674 -0.2190017957 0 -0.2184561749 -2.0866311119 -0.4442972181 0 1.7194008718 -0.428707717 -0.5273443805 0 2.2804173364 1.8690934126 -0.4037501871 0 3.8604544951 0.3033961359 -0.816522004 0 3.3034729627 2.9086915451 -0.4833199075 0 3.7909173458 2.8824682713 -1.4661308634 0 2.8219670758 3.8810851864 -0.3356828572 0 4.0653215392 2.7504724221 0.2910771599 0 -5.1331658162 -2.4521922225 0.212218226 0 -5.9449888223 -3.2811377363 0.2145199044 0 -1.2640716028 1.5489681403 0.2432987698 0 -2.0554356343 4.3170514282 0.1668307997 0 -2.219977428 4.3500842845 -0.7897720647 0 -1.8015228743 3.3864957782 0.3083922084 0 0.4838011846 5.3586287412 0.4116717182 0 -0.4483877162 5.053103114 0.3113697479 0 0.6891106175 5.1112969978 1.3267594315 0 5.3768202633 -1.3273801738 0.729414632 0 4.8068457636 -0.8105326566 0.1111579223 0 5.4750787224 -0.7273423018 1.485592642 0 3.7233581984 -3.2715873606 1.5574448698 0 4.3751346192 -2.5684530592 1.2938328862 0 3.0173406004 -2.7606195714 1.9839311238 0 2.6215181106 -3.1211603337 -0.9223760891 0 3.0151191679 -3.2874813008 -0.029198667 0 2.3732919057 -2.1692499472 -0.8664076973 0 0.0402228931 -3.7416475051 -0.8802912738 0 1.0337027339 -3.6340016105 -0.8725802402 0 -0.1760630384 -3.6964292237 -1.8257634166