Gaussian 16 GINC-EXP-1-43 ACOOKSY CN-tCo ES64L-G16RevC.01 26-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 126 126 C1[X(C12H20N4O8)] C1[X(C12H20N4O8)] RB3LYP Gen FOpt #opt b3lyp gen 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_25882901/Gau-1510751.inp" -scrdir="/scratch/acooksy/job_25882901/" CPU=76,77,78,79 nprocshared=4 mem=200MW chk=tCo-CN+6H2O_b3_pc1_smd.chk # opt b3lyp gen 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=7,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5/1,2,3 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=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7/1,2,3 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 Berny optimization. local minimum Step number 69 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00053 0.00074 0.00206 0.00235 0.00274 0.00359 0.00416 0.00488 0.00536 0.00851 0.00896 0.01047 0.01110 0.01235 0.01316 0.01365 0.01445 0.01635 0.01660 0.01755 0.01805 0.01820 0.01861 0.01939 0.02004 0.02014 0.02055 0.02065 0.02081 0.02103 0.02131 0.02169 0.02190 0.02292 0.02484 0.02698 0.02783 0.03270 0.03677 0.03708 0.04325 0.04579 0.04930 0.05195 0.05495 0.05989 0.06146 0.06335 0.06538 0.06672 0.06916 0.07005 0.07353 0.07658 0.07818 0.08025 0.08757 0.09785 0.10182 0.10583 0.11346 0.12070 0.13079 0.13939 0.14897 0.15470 0.15882 0.15931 0.15996 0.16008 0.16057 0.16073 0.19270 0.21206 0.22286 0.22459 0.23458 0.23669 0.23870 0.24355 0.24861 0.25212 0.25339 0.26409 0.28351 0.33065 0.33488 0.33704 0.34045 0.34514 0.34684 0.34806 0.35107 0.36215 0.38983 0.39712 0.40089 0.40796 0.40991 0.42007 0.43822 0.44958 0.45304 0.45709 0.46263 0.46622 0.47300 0.47715 0.48562 0.48657 0.48930 0.49745 0.50707 0.50983 0.51135 0.52420 0.52829 0.53303 0.53486 0.53612 0.53913 0.54589 0.57504 0.80008 1.25130 -2.37630612e-08 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 2.55871 2.05409 2.58441 2.69130 2.63009 2.55598 2.51022 2.57880 2.63366 2.35784 2.65563 2.62684 2.64807 2.62288 2.60549 2.05517 2.62984 2.65005 2.05352 2.65694 2.70093 2.05465 4.71065 1.96692 3.39866 2.77442 3.33072 2.06774 2.06325 2.06769 2.19858 3.71671 1.83883 1.84612 3.44183 1.86377 1.83556 1.86804 1.83761 3.27735 1.87920 1.83770 3.37036 1.87174 1.86689 3.24665 1.88539 1.83863 2.13866 2.09282 2.05165 2.06883 2.09087 2.12348 2.07145 2.11272 2.09901 2.07575 2.13262 2.07480 2.07639 2.08830 2.11849 2.12063 2.10780 2.05471 2.07675 2.08871 2.11772 2.08433 2.09842 2.10044 2.10678 2.09255 2.08385 2.08951 2.08725 2.10642 2.10896 2.09843 2.06819 2.10572 2.11043 2.10350 2.06925 2.16605 1.91962 1.89131 1.91884 1.91516 1.90374 1.91517 2.06155 2.08970 2.12773 1.80080 1.81966 1.79991 1.22215 1.22592 1.80182 3.11285 1.81136 1.85171 1.85357 1.80766 1.66215 1.75957 1.81485 1.86151 1.62736 1.63044 1.78077 1.81221 2.93879 3.23456 3.06254 3.14461 3.09619 3.22521 3.05609 3.06076 2.97196 3.07249 3.14249 2.98571 3.19023 3.09776 3.17189 3.13867 -0.00824 -0.01417 3.12210 -0.25783 1.72204 3.02676 -1.27656 0.00560 -3.13319 3.13649 -0.00230 -3.13024 0.01135 0.01677 -3.12482 3.05857 0.01350 -0.08851 -3.13358 0.05737 3.06471 -3.08422 -0.07688 0.00067 -3.14092 -0.00945 3.13941 0.00648 -3.13786 3.14105 -0.00330 -0.93957 2.20929 -0.00637 3.12394 3.13672 -0.01617 0.00222 -3.13691 -3.14088 0.00317 -0.05858 -3.06820 3.08453 0.07492 -3.13816 0.00612 0.01440 -3.12451 0.08702 3.12987 -3.06545 -0.02260 -0.00172 3.13931 -3.14056 0.00047 -0.00232 3.13952 3.13984 -0.00151 0.00204 3.14115 -3.13979 -0.00069 -0.02016 -1.85280 2.94152 1.10888 -2.08829 0.00523 2.09830 1.05604 -3.13362 -1.04055 -0.88626 1.07292 1.60867 -0.25161 -1.37340 3.04951 -1.86198 0.01435 0.28907 -0.80931 -1.58452 0.18875 0.32535 2.09862 -0.69408 -2.38315 1.13045 -0.55862 2.02073 0.17700 -0.11175 1.69086 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00017 0.00000 0.00017 0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00011 0.00013 0.00005 0.00007 0.00047 0.00048 0.00047 0.00029 0.00030 0.00029 0.00009 0.00015 -0.00007 -0.00011 -0.00028 -0.00032 -0.00038 -0.00039 0.00059 0.00034 -0.00023 -0.00013 -0.00023 -0.00013 0.00006 0.00004 0.00008 0.00006 -0.00008 -0.00008 0.00002 -0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00014 0.00001 -0.00002 -0.00001 -0.00016 0.00001 -0.00000 -0.00001 0.00000 -0.00026 -0.00000 0.00000 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00025 -0.00002 0.00001 0.00007 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00010 0.00011 -0.00002 -0.00001 0.00040 0.00040 0.00040 0.00024 0.00024 0.00024 -0.00008 0.00003 0.00072 0.00051 0.00024 0.00003 -0.00114 -0.00110 0.00090 0.00084 -0.00017 -0.00003 -0.00015 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00063 -0.00063 0.00054 0.00050 2.55870 2.05408 2.58441 2.69131 2.63009 2.55598 2.51021 2.57881 2.63367 2.35782 2.65564 2.62684 2.64807 2.62288 2.60548 2.05516 2.62984 2.65004 2.05352 2.65694 2.70093 2.05465 4.71079 1.96693 3.39865 2.77441 3.33055 2.06775 2.06325 2.06769 2.19858 3.71645 1.83883 1.84612 3.44176 1.86378 1.83556 1.86806 1.83762 3.27733 1.87920 1.83769 3.37061 1.87172 1.86690 3.24672 1.88538 1.83863 2.13868 2.09282 2.05164 2.06883 2.09087 2.12347 2.07145 2.11272 2.09901 2.07574 2.13261 2.07481 2.07640 2.08830 2.11848 2.12062 2.10779 2.05471 2.07676 2.08871 2.11772 2.08433 2.09841 2.10044 2.10678 2.09256 2.08385 2.08951 2.08725 2.10643 2.10897 2.09842 2.06818 2.10572 2.11044 2.10349 2.06925 2.16614 1.91963 1.89131 1.91884 1.91515 1.90373 1.91517 2.06156 2.08978 2.12768 1.80081 1.81985 1.79982 1.22212 1.22598 1.80183 3.11301 1.81134 1.85175 1.85366 1.80767 1.66229 1.75969 1.81482 1.86161 1.62739 1.63042 1.78074 1.81221 2.93879 3.23442 3.06251 3.14463 3.09630 3.22516 3.05599 3.06068 2.97171 3.07238 3.14253 2.98580 3.19019 3.09770 3.17180 3.13864 -0.00825 -0.01421 3.12208 -0.25764 1.72227 3.02713 -1.27614 0.00565 -3.13330 3.13654 -0.00241 -3.13017 0.01137 0.01682 -3.12482 3.05859 0.01309 -0.08847 -3.13397 0.05724 3.06453 -3.08431 -0.07702 0.00066 -3.14098 -0.00944 3.13942 0.00644 -3.13774 3.14102 -0.00317 -0.93953 2.20932 -0.00639 3.12389 3.13668 -0.01622 0.00225 -3.13690 -3.14085 0.00319 -0.05845 -3.06802 3.08466 0.07509 -3.13816 0.00613 0.01440 -3.12449 0.08698 3.13027 -3.06550 -0.02221 -0.00170 3.13931 -3.14053 0.00049 -0.00234 3.13950 3.13983 -0.00152 0.00204 3.14116 -3.13980 -0.00068 -0.02007 -1.85269 2.94150 1.10888 -2.08789 0.00563 2.09870 1.05628 -3.13338 -1.04031 -0.88634 1.07294 1.60939 -0.25110 -1.37316 3.04954 -1.86312 0.01325 0.28996 -0.80846 -1.58469 0.18872 0.32520 2.09861 -0.69408 -2.38319 1.13050 -0.55861 2.02010 0.17637 -0.11121 1.69136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001289 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.180880e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.354 1.087 1.3676 1.4242 1.3918 1.3526 1.3283 1.3646 1.3937 1.2477 1.4053 1.3901 1.4013 1.388 1.3788 1.0875 1.3917 1.4023 1.0867 1.406 1.4293 1.0873 2.4928 1.0409 1.7985 1.4682 1.7625 1.0942 1.0918 1.0942 1.1634 1.9668 0.9731 0.9769 1.8213 0.9863 0.9713 0.9885 0.9724 1.7343 0.9944 0.9725 1.7835 0.9905 0.9879 1.7181 0.9977 0.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 122.5365 119.9097 117.5509 118.5352 119.7979 121.6662 118.6854 121.0501 120.2645 118.9315 122.1898 118.8774 118.9686 119.651 121.3804 121.5032 120.7678 117.726 118.9891 119.6742 121.3365 119.4232 120.2303 120.3464 120.7096 119.8945 119.3959 119.7202 119.5909 120.6888 120.8345 120.231 118.4984 120.6486 120.9189 120.5216 118.5593 124.1055 109.9862 108.3641 109.9416 109.7305 109.0761 109.7311 118.1181 119.7311 121.9099 103.1782 104.2591 103.1271 70.0241 70.2399 103.237 178.353 103.783 106.095 106.2016 103.5713 95.2344 100.8158 103.983 106.6566 93.2409 93.4175 102.0304 103.8322 168.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 185.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4706 180.1729 177.3987 184.7911 175.1008 175.3689 170.2808 176.0407 180.0515 171.0687 182.787 177.4887 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 39 179.8328 -0.4719 -0.8119 178.8834 -14.7727 98.6654 173.4204 -73.1415 0.3207 -179.5185 179.7077 -0.1315 -179.3496 0.6505 0.9611 -179.0388 175.2431 0.7733 -5.0713 -179.5411 3.2872 175.595 -176.7129 -4.4051 0.0383 -179.9616 -0.5416 179.8751 0.3714 -179.7862 179.9687 -0.189 -53.8332 126.5833 -0.3647 178.9883 179.7206 -0.9264 0.1275 -179.7317 -179.9593 0.1814 -3.3567 -175.795 176.7308 4.2924 -179.8032 0.3507 0.8248 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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 (5D, 7F) 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.15039999999993 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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 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 -0.002314076 -0.000647080 0.000146170 0.005614346 -0.001333694 -0.000761894 -0.006189262 0.003659220 0.000826810 -0.017198668 0.008045851 0.001959532 -0.004513955 -0.000452072 0.000482356 -0.001004630 0.000456306 -0.000320208 -0.000727980 -0.000528620 0.000126271 0.000487584 -0.002707617 -0.000366193 -0.000585026 0.000863204 0.000245088 -0.000361452 -0.000119835 0.000019297 0.002607311 -0.000056761 -0.000058792 -0.000101968 -0.003667574 -0.000677805 0.002125599 -0.000020956 -0.000290837 -0.001907795 0.002390370 -0.000145089 0.002327570 -0.000124407 -0.000362794 -0.000803562 0.003936911 0.000493618 0.007589926 0.002277317 -0.000478488 0.000065813 -0.006995013 -0.000731869 0.010045295 -0.005511518 -0.002254830 0.004306550 0.001574233 0.000392664 -0.002681669 0.001380039 0.001668221 0.002668305 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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 0.318023 0.094286 0.524568 0.701503 0.206111 0.313373 -0.093898 0.096156 0.051753 -0.172040 0.060153 0.145414 0.092788 0.098815 -0.523544 0.221479 -0.610667 -0.662730 -0.574770 0.022790 0.117194 0.119285 0.117743 0.078238 -0.262593 -0.580646 -0.497895 0.260705 0.297636 -0.490245 0.252687 0.255548 -0.501970 0.259434 0.259266 -0.507838 0.258404 0.253712 -0.539670 0.251155 0.260893 -0.504489 0.277232 0.256652 -0.00000 -19.20472 -19.13162 -19.12172 -19.11724 -19.11637 -19.11077 -19.10735 -19.10524 -14.39326 -14.37027 -14.33067 -14.33059 -10.32220 -10.29843 -10.27498 -10.26440 -10.25312 -10.24952 -10.23563 -10.23002 -10.21502 -10.21085 -10.20813 -10.20214 -1.12870 -1.07542 -1.01603 -1.01210 -1.01122 -1.00193 -0.99627 -0.99190 -0.98457 -0.98176 -0.93187 -0.92525 -0.88696 -0.82684 -0.78609 -0.78176 -0.72695 -0.70031 -0.69625 -0.66465 -0.62848 -0.60164 -0.59160 -0.56711 -0.54054 -0.53024 -0.52410 -0.51876 -0.51592 -0.51072 -0.50917 -0.50632 -0.50491 -0.49997 -0.49659 -0.47718 -0.46042 -0.45858 -0.44869 -0.43647 -0.43018 -0.42498 -0.41708 -0.41027 -0.40897 -0.40448 -0.40388 -0.39691 -0.38831 -0.38537 -0.38380 -0.38149 -0.37329 -0.37016 -0.35225 -0.34209 -0.32132 -0.31875 -0.31561 -0.31482 -0.30863 -0.30782 -0.30531 -0.30296 -0.29639 -0.27829 -0.25819 -0.21641 -0.06693 -0.05538 -0.03006 -0.00038 0.01800 0.03930 0.03982 0.05242 0.05680 0.06550 0.06931 0.07621 0.09524 0.09870 0.10962 0.11598 0.11871 0.13472 0.13674 0.14174 0.14729 0.15536 0.15899 0.16581 0.17342 0.18912 0.19579 0.20378 0.21090 0.21308 0.21731 0.22170 0.22827 0.24675 0.25868 0.26363 0.27982 0.28838 0.29066 0.30725 0.32325 0.34313 0.35005 0.35162 0.36195 0.36847 0.37942 0.38006 0.39691 0.39881 0.40699 0.42713 0.43807 0.44368 0.45620 0.45673 0.46083 0.46210 0.47177 0.47764 0.48259 0.48703 0.49071 0.49255 0.49731 0.50408 0.50763 0.51570 0.51683 0.52490 0.53548 0.53736 0.55213 0.55935 0.56319 0.56766 0.58229 0.58592 0.58991 0.59322 0.59528 0.60119 0.60966 0.61341 0.61967 0.62297 0.62860 0.63234 0.63605 0.64429 0.65118 0.66267 0.67197 0.68828 0.70596 0.71900 0.72335 0.73118 0.73975 0.75084 0.78021 0.78318 0.79000 0.79756 0.80523 0.80584 0.81760 0.82202 0.83915 0.86082 0.87205 0.88523 0.89134 0.90107 0.90416 0.91338 0.92479 0.94020 0.94609 0.95115 0.95973 0.96014 0.98144 0.99325 0.99717 0.99929 1.01034 1.01831 1.02779 1.03918 1.05171 1.05697 1.07246 1.08868 1.11516 1.12154 1.13721 1.16173 1.17048 1.17308 1.18852 1.19538 1.19914 1.21495 1.23703 1.25226 1.25864 1.27010 1.28481 1.29810 1.30352 1.30895 1.33410 1.33873 1.34175 1.35940 1.36802 1.40274 1.41675 1.44222 1.46372 1.48015 1.50390 1.51530 1.53811 1.54246 1.54790 1.56388 1.56677 1.57236 1.57501 1.58183 1.58773 1.59296 1.60380 1.60705 1.61182 1.61672 1.63153 1.64877 1.65968 1.66657 1.68029 1.68412 1.69815 1.70517 1.71614 1.72821 1.73995 1.74181 1.75729 1.76654 1.77232 1.78127 1.78386 1.78636 1.79452 1.79810 1.80217 1.80733 1.81668 1.82235 1.82520 1.83240 1.83850 1.84311 1.84998 1.86092 1.86356 1.88397 1.89020 1.89854 1.90168 1.91748 1.92193 1.92924 1.94480 1.94994 1.98182 1.98235 2.01930 2.02015 2.05426 2.06816 2.07040 2.07465 2.07991 2.09087 2.10436 2.11585 2.11706 2.13641 2.13840 2.14806 2.15074 2.17396 2.19017 2.20560 2.21666 2.22394 2.24585 2.25072 2.25261 2.26802 2.27413 2.28200 2.29901 2.31656 2.31736 2.33280 2.34141 2.35919 2.36210 2.36754 2.37291 2.37737 2.37888 2.38581 2.39817 2.41046 2.42054 2.42696 2.43797 2.46397 2.48569 2.49330 2.50325 2.51174 2.51894 2.54964 2.55474 2.56012 2.57511 2.58692 2.58896 2.61431 2.61593 2.62119 2.63088 2.64221 2.65136 2.66357 2.67772 2.68395 2.69351 2.70670 2.71344 2.72300 2.72327 2.73077 2.73279 2.73613 2.73757 2.75403 2.75939 2.76546 2.77856 2.78254 2.78364 2.79240 2.79817 2.83098 2.85160 2.86295 2.88262 2.89641 2.97081 2.98717 3.00524 3.01784 3.01938 3.02794 3.03269 3.03849 3.05077 3.05942 3.08792 3.09946 3.13606 3.18059 3.19600 3.21037 3.22129 3.23223 3.27204 3.29961 3.33800 3.35956 3.37887 3.38699 3.38788 3.40337 3.40442 3.40608 3.44834 3.59241 3.59712 3.60610 3.62862 3.63344 3.63766 3.67214 3.69682 3.76602 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 0.333021 0.107265 0.537208 0.710384 0.216311 0.315335 -0.088806 0.094393 0.059728 -0.177085 0.066659 0.121408 0.091994 0.102900 -0.517041 0.214454 -0.625607 -0.657297 -0.595512 0.031047 0.121528 0.115896 0.120673 0.077060 -0.261879 -0.573717 -0.494698 0.263423 0.300698 -0.520106 0.255504 0.260651 -0.507080 0.266631 0.261156 -0.515810 0.259351 0.256863 -0.553835 0.245238 0.269800 -0.510860 0.258603 0.264147 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2070 10.1838 2.1756 10.8962 -209.6859 -195.6344 -135.1212 1.0737 22.1374 -5.6357 -29.5387 -15.4872 45.0259 1.0737 22.1374 -5.6357 120.7388 -38.7551 22.3339 29.2461 346.4335 37.8289 53.1780 3.3269 -23.3178 -10.0740 -11633.8506 -7756.8371 -317.2695 -824.1257 230.8044 -143.4612 -60.3271 148.2115 -23.6467 -3316.5465 -1431.4649 -858.1910 -16.6204 196.0054 -69.6209 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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 -1290.0345644 3.79E-9 2.606E-5 -21.4566662,-11.4514884,32.9081546,0.2721181,17.5074396,-3.6067422 C01 [X(C12H20N4O8)] -1.4116431 3.9493899 0.8871681 -0.000015495 -0.000005898 -0.000008864 0.000000478 0.000014010 -0.000005698 0.000008388 -0.000010116 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-0.000021008 0.000013060 0.000135651 0.000020696 -0.000020445 -0.000241394 -0.000000626 0.000005439 -0.000011108 0.000002547 -0.000002521 0.000014390 -0.000002817 0.000006494 0.000008353 -0.000002042 0.000011493 0.000008336 -0.000000604 0.000006800 0.000021140 -0.000000412 0.000001040 0.000009736 0.000002304 0.000003105 0.000014713 0.000004588 -0.000006698 0.000025530 -0.000000643 0.000005166 0.000003667 0.000005335 0.000001081 0.000008681 0.000004767 -0.000000701 0.000023407 -0.000004650 -0.000001325 -0.000007778 0.000003155 -0.000003393 0.000008833 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 26-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 126 C1[X(C12H20N4O8)] RB3LYP TD-FC Gen SP # td=(nstates=30) b3lyp gen 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_b3_pc1_smd.chk # td=(nstates=30) b3lyp gen scrf=(smd,solvent=water) geom=check guess= 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-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_b3_pc1_smd.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 44 44 44 1.00e+00 60 F 0.000000 1.354008 0.000000 2.388295 1.424176 0.000000 2.402371 2.758964 2.339854 0.000000 4.108976 2.755706 2.395002 4.734332 0.000000 3.615995 2.376307 2.791307 4.948840 1.405297 0.000000 4.739646 3.634368 4.178850 6.300873 2.437166 1.387969 0.000000 4.832452 3.955866 4.795386 6.710217 3.411649 2.138302 1.087547 0.000000 5.987858 4.778806 5.022512 7.290429 2.811293 2.403260 1.391650 2.166487 0.000000 6.298795 4.976411 4.812491 7.150752 2.418045 2.767744 2.412614 3.409722 1.402344 0.000000 5.498203 4.145214 3.667774 5.983516 1.390064 2.408187 2.804025 3.891165 2.440737 1.405990 0.000000 1.086975 2.144295 3.399580 3.369361 4.792655 4.013874 4.906217 4.753447 6.250353 6.777365 6.158457 0.000000 6.889719 5.744143 6.083585 8.324484 3.897953 3.390530 2.154144 2.504379 1.086674 2.165005 3.425422 7.041458 0.000000 6.120815 4.790458 4.015251 6.205775 2.146412 3.395563 3.891296 4.978396 3.427715 2.172414 1.087273 6.893615 4.326509 0.000000 3.611817 2.388925 1.352568 3.578666 1.401297 2.426297 3.706708 4.563929 4.212211 3.711865 2.434032 4.526178 5.298878 2.668462 0.000000 4.462525 3.341401 2.080973 3.919958 2.106855 3.358709 4.537912 5.471794 4.811896 4.034501 2.636979 5.441554 5.883311 2.427315 1.040850 0.000000 2.756642 2.396733 1.328350 1.364644 3.609664 4.119340 5.506526 6.099315 6.322779 6.005541 4.756978 3.842597 7.392223 4.885554 2.324862 2.559343 0.000000 1.367609 2.355926 2.717121 1.393675 4.922096 4.731516 5.963843 6.153484 7.132907 7.264276 6.283611 2.104054 8.090796 6.724824 4.069472 4.691763 2.375857 0.000000 3.523968 4.005860 3.487039 1.247714 5.862572 6.175302 7.536537 7.957730 8.491553 8.272746 7.043186 4.378094 9.537274 7.143981 4.611969 4.755787 2.287614 2.275673 0.000000 2.462779 3.704157 4.184699 2.460529 6.362556 6.054957 7.201602 7.246181 8.441253 8.669505 7.734014 2.633259 9.351271 8.192509 5.537217 6.133197 3.709917 1.468157 2.705304 0.000000 3.174720 4.330124 4.663278 2.758367 6.880995 6.655390 7.817314 7.892480 9.022616 9.196412 8.220864 3.385291 9.943281 8.620494 5.990168 6.493707 4.040002 2.109720 2.701772 1.094201 0.000000 2.510718 3.862701 4.666698 3.354326 6.614483 6.075575 7.077661 6.958578 8.393477 8.795612 8.003499 2.205699 9.223759 8.584246 5.991215 6.713772 4.462963 2.087490 3.772700 1.091826 1.787735 0.000000 3.177520 4.327834 4.661472 2.751537 6.898952 6.673369 7.849643 7.924165 9.064798 9.237391 8.251341 3.389355 9.991706 8.649143 5.989640 6.512337 4.037006 2.109144 2.691944 1.094176 1.782436 1.787722 0.000000 7.707257 6.373975 6.089134 8.418125 3.719675 4.197009 3.720135 4.613400 2.450983 1.429271 2.447929 8.205513 2.680704 2.680468 4.881948 4.983134 7.204272 8.627972 9.489646 10.051058 10.552760 10.209901 10.600429 0.000000 8.859159 7.520975 7.172208 9.485194 4.833686 5.360448 4.834706 5.669701 3.507725 2.592709 3.505196 9.368389 3.495867 3.496294 5.920538 5.902171 8.236126 9.752785 10.521325 11.185279 11.670584 11.364338 11.722512 1.163441 0.000000 2.375577 1.391785 2.458959 4.150635 2.420380 1.378768 2.368147 2.570682 3.645847 4.146048 3.676079 2.646365 4.520171 4.561304 2.804126 3.843354 3.668718 3.628595 5.397498 4.837892 5.497665 4.754145 5.490107 5.575266 6.738661 0.000000 3.753824 3.808367 5.191626 6.141304 5.200814 3.854609 3.811213 3.024994 5.134037 6.202879 6.234265 3.013196 5.512691 7.247844 5.735616 6.772725 6.169741 5.048385 7.274776 5.598266 6.272098 4.927696 6.312279 7.529323 8.632254 2.935953 0.000000 4.014926 4.058478 5.398396 6.346830 5.358871 4.038978 3.942014 3.163316 5.210353 6.283661 6.349195 3.308143 5.553185 7.358542 5.916152 6.927994 6.367259 5.274200 7.467317 5.810481 6.337855 5.148423 6.642342 7.581342 8.667156 3.213227 0.973067 0.000000 3.086456 2.918978 4.269503 5.408369 4.256738 2.938722 3.095869 2.511579 4.472517 5.423728 5.340326 2.571615 5.001917 6.331482 4.770176 5.809119 5.308917 4.439441 6.590002 5.203096 5.906489 4.696839 5.903529 6.794085 7.924154 1.966798 0.976925 1.527967 0.000000 3.566627 4.496675 5.839330 5.675121 6.869328 5.786831 6.232438 5.660638 7.619413 8.470890 8.146762 2.492768 8.159567 9.014666 6.865113 7.834215 6.302736 4.302071 6.491336 4.079228 4.771545 3.079952 4.624661 9.875604 11.023163 4.472975 2.807339 3.192018 3.166587 0.000000 3.395140 4.068647 5.475469 5.705111 6.204114 5.027025 5.347482 4.717776 6.725490 7.643729 7.423129 2.346661 7.221628 8.342917 6.367111 7.373920 6.129026 4.394948 6.660314 4.488043 5.189810 3.603148 5.121391 9.031125 10.168328 3.783782 1.821337 2.266534 2.253853 0.986267 0.000000 3.312295 4.262221 5.534903 5.291589 6.679691 5.683362 6.233912 5.754617 7.609749 8.380140 7.976880 2.349505 8.207603 8.800741 6.586506 7.531434 5.936441 3.961504 6.082150 3.757917 4.611902 2.843975 4.118027 9.788342 10.938286 4.358988 3.163054 3.742117 3.312060 0.971335 1.534579 0.000000 5.790480 6.037751 5.219609 3.609174 7.313441 7.903834 9.268980 9.818526 10.042405 9.590627 8.266588 6.650738 11.109105 8.107572 5.973995 5.784321 4.008681 4.676926 2.748316 4.967301 5.110094 5.990196 4.402067 10.637495 11.552445 7.345299 9.439730 9.796861 8.692072 8.614847 8.829752 7.994810 0.000000 4.922613 5.221549 4.456474 2.670121 6.667805 7.188549 8.564959 9.083523 9.395514 9.009285 7.700428 5.796694 10.462808 7.619625 5.329001 5.231676 3.202124 3.768916 1.762541 4.114039 4.222564 5.163019 3.683500 10.116553 11.074432 6.567852 8.627395 8.933860 7.890710 7.829144 8.024860 7.270280 0.988525 0.000000 5.684209 5.951247 5.248301 3.762021 7.282565 7.791295 9.120147 9.626350 9.921096 9.531981 8.258534 6.482758 10.965122 8.161309 6.016400 5.920059 4.171145 4.659905 3.101720 4.931014 5.262858 5.869514 4.241232 10.600244 11.529675 7.196953 9.193857 9.639015 8.461441 8.319161 8.549559 7.619246 0.972423 1.542992 0.000000 6.971884 6.679675 5.438111 4.857189 6.888849 7.890712 9.193432 9.983962 9.610186 8.810430 7.430221 8.001463 10.673874 6.932383 5.576773 4.949122 4.435544 6.180739 4.415630 6.962183 7.111833 7.964960 6.657297 9.564848 10.287983 7.801687 10.414747 10.729616 9.526373 10.271013 10.252738 9.691221 2.725948 3.118395 3.147629 0.000000 6.481097 6.369168 5.250079 4.294113 6.974535 7.836532 9.177111 9.886256 9.730510 9.055710 7.682592 7.467470 10.803307 7.312030 5.625246 5.155357 4.134158 5.570587 3.706957 6.208355 6.358551 7.226098 5.818036 9.928416 10.729833 7.575109 10.031284 10.365907 9.184854 9.650620 9.712121 9.050865 1.734297 2.221605 2.212352 0.994431 0.000000 6.836387 6.436734 5.208095 4.937091 6.463600 7.475342 8.731379 9.535145 9.100396 8.292281 6.948277 7.854895 10.143980 6.453829 5.230538 4.619257 4.375256 6.188461 4.699662 7.070893 7.359873 8.009971 6.755670 9.019058 9.728974 7.459864 10.106205 10.482272 9.199269 10.097502 10.029625 9.476242 3.100745 3.470270 3.248182 0.972468 1.545456 0.000000 5.616411 5.138415 3.789344 3.678541 5.158492 6.205005 7.504713 8.326511 7.909527 7.122124 5.725340 6.695029 8.982073 5.279729 3.831899 3.143202 2.893027 5.018770 3.618800 6.066491 6.048287 7.007722 6.213873 7.936920 8.720290 6.215952 8.921321 9.023302 8.028475 9.157864 8.993635 8.802388 3.909051 3.514299 4.503285 2.771672 3.008912 3.091892 0.000000 6.037718 5.626407 4.289457 3.966982 5.714481 6.762233 8.074443 8.892833 8.481387 7.676247 6.270321 7.113658 9.557024 5.788181 4.368574 3.678415 3.309118 5.346548 3.733343 6.308165 6.351188 7.290797 6.283982 8.466874 9.227263 6.737451 9.434127 9.618765 8.535717 9.527541 9.417847 9.084327 3.306867 3.146574 3.888074 1.783520 2.119776 2.185766 0.990484 0.000000 4.636689 4.202241 2.892453 2.738793 4.543537 5.460718 6.803871 7.563177 7.340611 6.690115 5.307493 5.716736 8.424074 5.036441 3.162499 2.689464 1.909560 4.058150 2.863540 5.166645 5.229932 6.076891 5.352422 7.644264 8.521905 5.341353 7.992931 8.122012 7.110102 8.176239 8.018601 7.815204 3.631870 3.055262 4.116730 3.112547 3.099234 3.291771 0.987915 1.558820 0.000000 6.114105 5.090159 3.745258 5.078164 3.665231 5.026358 6.060950 7.067876 6.040770 4.963221 3.624324 7.137814 7.043256 2.865785 2.835904 1.798496 3.773124 6.113462 5.591157 7.475977 7.695883 8.191364 7.768165 5.502090 6.157498 5.628529 8.551395 8.661928 7.592066 9.573996 9.146453 9.258092 6.055215 5.689752 6.345398 4.440446 4.963594 4.187904 2.702794 3.159502 2.862156 0.000000 5.915754 5.066490 3.655669 4.529994 4.180071 5.448372 6.607629 7.555217 6.753893 5.779923 4.400763 6.981010 7.791142 3.764715 3.084796 2.108063 3.337078 5.699893 4.866272 6.975774 7.114819 7.781080 7.217157 6.425867 7.124969 5.829736 8.717674 8.825274 7.771452 9.458427 9.124093 9.123305 5.239209 4.879535 5.629038 3.659109 4.147009 3.572432 1.718056 2.215471 2.029681 0.997705 0.000000 6.412277 5.367602 4.098699 5.489160 3.804866 5.142898 6.088271 7.101278 5.984450 4.879799 3.629383 7.404470 6.947011 2.852775 3.155667 2.216007 4.208539 6.467966 6.023511 7.828005 7.958865 8.512406 8.228906 5.331364 5.935231 5.821339 8.682554 8.687935 7.748724 9.835859 9.367097 9.609945 6.740485 6.303009 7.105174 5.182675 5.697897 5.040521 3.094694 3.734555 3.307869 0.972959 1.551201 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2121927 0.1449163 0.0889976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.4143 363.13 0.0239 0.000 92 93 0.69826 -1289.90908992 2 Singlet-A 3.8621 321.03 0.3994 0.000 91 93 0.12929 92 94 0.67823 3 Singlet-A 4.4239 280.26 0.0682 0.000 90 93 -0.13072 91 93 -0.11480 91 94 0.11059 92 94 0.10208 92 95 0.64946 4 Singlet-A 4.6933 264.17 0.4833 0.000 91 93 0.66212 92 94 -0.12938 92 95 0.11430 92 96 0.13822 5 Singlet-A 4.9419 250.89 0.0216 0.000 90 93 -0.22795 90 94 -0.12712 91 94 0.62884 92 95 -0.14988 6 Singlet-A 5.2063 238.14 0.1122 0.000 90 93 0.49083 90 94 0.19316 91 94 0.21084 91 95 0.13233 92 96 -0.37928 7 Singlet-A 5.3462 231.91 0.0134 0.000 82 93 -0.10429 86 93 0.18011 88 93 -0.27748 88 94 -0.13158 89 93 0.47469 89 94 0.20710 92 96 0.18219 8 Singlet-A 5.3583 231.39 0.1719 0.000 89 93 -0.15288 90 93 0.33880 91 93 -0.10951 91 94 0.15561 92 96 0.51727 9 Singlet-A 5.5039 225.27 0.0007 0.000 82 93 0.11925 86 93 -0.22356 87 93 -0.26620 87 94 -0.11076 88 93 0.35112 88 94 0.14369 89 93 0.39404 89 94 0.13393 10 Singlet-A 5.6278 220.31 0.0258 0.000 90 93 -0.14582 90 94 0.57894 90 95 0.11518 91 95 -0.30010 11 Singlet-A 5.6791 218.32 0.0007 0.000 90 97 0.10990 92 97 0.69131 12 Singlet-A 5.7272 216.48 0.8205 0.000 90 93 -0.14084 90 94 0.24532 91 95 0.61221 92 96 0.11470 13 Singlet-A 5.8709 211.18 0.0007 0.000 86 93 0.15182 87 93 0.52348 87 94 0.12490 88 93 0.39763 88 94 0.10268 89 93 0.11047 14 Singlet-A 5.9420 208.66 0.0004 0.000 88 93 0.12740 89 93 -0.20773 89 94 0.58177 89 95 0.21136 89 96 0.16437 15 Singlet-A 6.0058 206.44 0.0001 0.000 85 93 -0.17533 86 93 0.50649 86 94 0.18048 87 93 -0.30880 88 93 0.24403 16 Singlet-A 6.0564 204.72 0.0092 0.000 82 93 -0.18793 83 93 -0.17000 84 93 0.21813 84 94 -0.13352 86 93 -0.21588 86 94 0.14182 87 94 0.18151 88 93 0.14772 88 94 -0.25210 89 94 -0.11291 90 95 0.34643 17 Singlet-A 6.0894 203.61 0.0137 0.000 82 93 0.23264 83 93 -0.11955 83 94 0.16506 84 93 0.15607 84 94 -0.18662 86 93 0.14820 86 94 -0.10896 87 94 -0.18451 88 93 -0.13331 88 94 0.27496 90 95 0.37709 18 Singlet-A 6.1182 202.65 0.0005 0.000 85 93 0.64265 85 94 0.11501 86 93 0.16722 88 94 -0.13016 19 Singlet-A 6.1698 200.95 0.0024 0.000 82 93 0.54206 83 93 0.11101 84 93 -0.12159 85 93 -0.11779 86 94 0.10251 88 94 -0.33480 20 Singlet-A 6.2592 198.08 0.0007 0.000 86 94 0.16652 87 93 -0.10180 87 94 0.51881 88 94 0.34842 89 94 0.11824 89 95 -0.13661 21 Singlet-A 6.2803 197.42 0.0011 0.000 83 93 0.45488 84 93 0.47355 84 94 0.14527 92 98 -0.14311 22 Singlet-A 6.2861 197.23 0.0014 0.000 83 93 0.14678 92 98 0.62552 92 99 -0.25381 23 Singlet-A 6.3296 195.88 0.0514 0.000 82 93 0.18756 83 93 -0.33301 83 94 -0.21287 84 93 0.24347 84 94 0.22402 90 95 -0.12439 91 96 0.37102 24 Singlet-A 6.3409 195.53 0.0003 0.000 81 93 0.58167 86 94 -0.30464 87 94 0.15193 25 Singlet-A 6.3641 194.82 0.0024 0.000 81 93 0.34358 85 94 -0.15071 86 93 -0.13141 86 94 0.45237 87 94 -0.12399 88 94 0.14872 89 94 -0.12176 89 95 0.18918 89 96 0.13001 26 Singlet-A 6.3877 194.10 0.0002 0.000 92 98 0.16712 92 99 0.55080 92 100 0.22250 92 101 0.32686 27 Singlet-A 6.3976 193.80 0.0006 0.000 81 93 -0.15155 86 94 -0.16277 87 93 -0.10760 87 94 0.25798 89 93 0.12094 89 94 -0.20551 89 95 0.45006 89 96 0.28291 28 Singlet-A 6.4771 191.42 0.0438 0.000 82 94 0.32773 83 94 0.10755 84 93 0.11231 84 94 -0.12248 85 93 -0.10533 85 94 0.47233 86 94 0.15191 90 95 -0.16949 29 Singlet-A 6.5000 190.74 0.0850 0.000 82 94 -0.19169 83 93 0.13517 83 94 -0.16120 84 93 -0.14848 84 94 0.24313 85 94 0.43111 90 95 0.23767 91 96 0.16297 30 Singlet-A 6.5111 190.42 0.0573 0.000 82 93 -0.10648 82 94 0.35639 84 93 -0.10006 85 94 -0.13248 90 95 0.18851 91 96 0.16002 92 98 0.14218 92 99 0.22432 92 100 -0.11789 92 101 -0.32798 PT4170.100S 2023-10-26T09:17:20.000 -19.20472 -19.13162 -19.12172 -19.11724 -19.11637 -19.11077 -19.10735 -19.10525 -14.39326 -14.37027 -14.33067 -14.33059 -10.32220 -10.29843 -10.27498 -10.26440 -10.25312 -10.24952 -10.23563 -10.23002 -10.21502 -10.21085 -10.20813 -10.20214 -1.12870 -1.07542 -1.01603 -1.01210 -1.01122 -1.00193 -0.99627 -0.99190 -0.98457 -0.98176 -0.93187 -0.92525 -0.88696 -0.82684 -0.78609 -0.78176 -0.72695 -0.70031 -0.69625 -0.66465 -0.62848 -0.60164 -0.59160 -0.56711 -0.54054 -0.53024 -0.52410 -0.51876 -0.51592 -0.51072 -0.50917 -0.50632 -0.50491 -0.49997 -0.49659 -0.47718 -0.46042 -0.45858 -0.44869 -0.43647 -0.43018 -0.42498 -0.41708 -0.41027 -0.40897 -0.40448 -0.40388 -0.39691 -0.38831 -0.38537 -0.38380 -0.38149 -0.37329 -0.37016 -0.35225 -0.34209 -0.32132 -0.31875 -0.31561 -0.31482 -0.30863 -0.30782 -0.30531 -0.30296 -0.29639 -0.27829 -0.25819 -0.21641 -0.06693 -0.05538 -0.03006 -0.00038 0.01800 0.03930 0.03982 0.05242 0.05680 0.06550 0.06931 0.07621 0.09524 0.09870 0.10962 0.11598 0.11871 0.13472 0.13674 0.14174 0.14729 0.15536 0.15899 0.16581 0.17342 0.18912 0.19579 0.20378 0.21090 0.21308 0.21731 0.22170 0.22827 0.24675 0.25868 0.26363 0.27982 0.28838 0.29066 0.30725 0.32325 0.34313 0.35005 0.35162 0.36195 0.36847 0.37942 0.38006 0.39691 0.39881 0.40699 0.42713 0.43807 0.44368 0.45620 0.45673 0.46083 0.46210 0.47177 0.47764 0.48259 0.48703 0.49071 0.49255 0.49731 0.50408 0.50763 0.51570 0.51683 0.52490 0.53548 0.53736 0.55213 0.55935 0.56319 0.56766 0.58229 0.58592 0.58991 0.59322 0.59528 0.60119 0.60966 0.61341 0.61967 0.62297 0.62860 0.63234 0.63605 0.64429 0.65118 0.66267 0.67197 0.68828 0.70596 0.71900 0.72335 0.73118 0.73975 0.75084 0.78021 0.78318 0.79000 0.79756 0.80523 0.80584 0.81760 0.82202 0.83915 0.86082 0.87205 0.88523 0.89134 0.90107 0.90416 0.91338 0.92479 0.94020 0.94609 0.95115 0.95973 0.96014 0.98144 0.99325 0.99717 0.99929 1.01034 1.01831 1.02779 1.03918 1.05171 1.05697 1.07246 1.08868 1.11516 1.12154 1.13721 1.16173 1.17048 1.17308 1.18852 1.19538 1.19914 1.21495 1.23703 1.25226 1.25864 1.27010 1.28481 1.29810 1.30352 1.30895 1.33410 1.33873 1.34175 1.35940 1.36802 1.40274 1.41675 1.44222 1.46372 1.48015 1.50390 1.51530 1.53811 1.54246 1.54790 1.56388 1.56677 1.57236 1.57501 1.58183 1.58773 1.59296 1.60380 1.60705 1.61182 1.61672 1.63153 1.64877 1.65968 1.66657 1.68029 1.68412 1.69815 1.70517 1.71614 1.72821 1.73995 1.74181 1.75729 1.76654 1.77232 1.78127 1.78386 1.78636 1.79452 1.79810 1.80217 1.80733 1.81668 1.82235 1.82520 1.83240 1.83850 1.84311 1.84998 1.86092 1.86356 1.88397 1.89020 1.89854 1.90168 1.91748 1.92193 1.92924 1.94480 1.94994 1.98182 1.98235 2.01930 2.02015 2.05426 2.06816 2.07040 2.07465 2.07991 2.09087 2.10436 2.11585 2.11706 2.13641 2.13840 2.14806 2.15074 2.17396 2.19017 2.20560 2.21666 2.22394 2.24585 2.25072 2.25261 2.26802 2.27413 2.28200 2.29901 2.31656 2.31736 2.33280 2.34141 2.35919 2.36210 2.36754 2.37291 2.37737 2.37888 2.38581 2.39817 2.41046 2.42054 2.42696 2.43797 2.46397 2.48569 2.49330 2.50325 2.51174 2.51894 2.54964 2.55474 2.56012 2.57511 2.58692 2.58896 2.61431 2.61593 2.62119 2.63088 2.64221 2.65136 2.66357 2.67772 2.68395 2.69351 2.70670 2.71344 2.72300 2.72327 2.73077 2.73279 2.73613 2.73757 2.75403 2.75939 2.76546 2.77856 2.78254 2.78364 2.79240 2.79817 2.83098 2.85160 2.86295 2.88262 2.89641 2.97081 2.98717 3.00524 3.01784 3.01938 3.02794 3.03269 3.03849 3.05077 3.05942 3.08792 3.09946 3.13606 3.18059 3.19600 3.21037 3.22129 3.23223 3.27204 3.29961 3.33800 3.35956 3.37887 3.38699 3.38788 3.40337 3.40442 3.40608 3.44834 3.59241 3.59712 3.60610 3.62862 3.63344 3.63766 3.67214 3.69682 3.76602 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 0.333021 0.107265 0.537208 0.710384 0.216311 0.315336 -0.088806 0.094393 0.059728 -0.177085 0.066659 0.121408 0.091995 0.102900 -0.517041 0.214454 -0.625607 -0.657297 -0.595512 0.031047 0.121528 0.115897 0.120673 0.077060 -0.261879 -0.573717 -0.494698 0.263423 0.300698 -0.520106 0.255504 0.260651 -0.507080 0.266631 0.261157 -0.515810 0.259351 0.256863 -0.553835 0.245238 0.269800 -0.510860 0.258603 0.264147 -0.00000 -3.2070 10.1838 2.1756 10.8962 -209.6859 -195.6344 -135.1212 1.0737 22.1374 -5.6357 -29.5387 -15.4872 45.0259 1.0737 22.1374 -5.6357 120.7390 -38.7550 22.3339 29.2461 346.4336 37.8289 53.1780 3.3269 -23.3178 -10.0740 -11633.8512 -7756.8370 -317.2695 -824.1260 230.8043 -143.4613 -60.3270 148.2115 -23.6467 -3316.5467 -1431.4649 -858.1911 -16.6204 196.0054 -69.6209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-1-43 ACOOKSY 2023-10-26T00:00:00.000 0 CN-tCo 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1290.0345644 RMSD=1.473e-09 PG=C01 [X(C12H20N4O8)] 0 0.9278981496 2.2449995799 -0.1875146495 0 0.0016535981 1.2636470157 -0.0763520393 0 0.4304702175 -0.0908831341 -0.1745454167 0 2.6505502862 0.5922652169 -0.4564505245 0 -1.8560528417 -0.7679649078 0.0477334345 0 -2.2617249329 0.5740749842 0.1437447745 0 -3.600512242 0.9203179808 0.2629968502 0 -3.8688772281 1.9720267406 0.331163594 0 -4.5699013883 -0.0776114186 0.2963427177 0 -4.1787314785 -1.4213037128 0.2066519719 0 -2.8217643308 -1.7672479253 0.0810733879 0 0.6725012287 3.2997129806 -0.1253303518 0 -5.6205111462 0.1831616027 0.3916130029 0 -2.5188234468 -2.8091758592 0.0119722263 0 -0.4941421663 -1.0732630035 -0.0772699142 0 -0.2185935417 -2.067655702 -0.2137436494 0 1.7110354469 -0.3925569055 -0.3580097385 0 2.2440045674 1.9227008452 -0.3728302988 0 3.8609402408 0.3416070182 -0.6265033933 0 3.2609459745 2.9757141182 -0.4845393172 0 3.76112647 2.9110899371 -1.455579801 0 2.7655008132 3.9439385044 -0.3888317682 0 4.0051781631 2.8615062593 0.3093731425 0 -5.1657033724 -2.4544648847 0.2424397326 0 -5.971718366 -3.2929566598 0.2718624995 0 -1.3337198576 1.5937518446 0.1354835173 0 -2.1083084107 4.4256125205 0.1553742939 0 -2.3368844336 4.5035722908 -0.787246678 0 -1.8651211008 3.4840286442 0.2484428864 0 0.3716248601 5.7214617095 0.3830961381 0 -0.5078054239 5.2825721525 0.3012413306 0 0.773736851 5.273371591 1.1453375375 0 5.3767144463 -1.2620502706 1.0117734502 0 4.802057538 -0.7334787847 0.4055034308 0 5.1883022166 -0.8917372306 1.890963715 0 4.282806948 -3.7582999443 0.9579761657 0 4.7240501204 -2.868851676 1.0134741811 0 3.6428755106 -3.7416445206 1.6900307598 0 2.6291039395 -3.0219761719 -1.1408946536 0 3.2297213793 -3.3320108136 -0.4168808682 0 2.3884018692 -2.1018238987 -0.8737629774 0 0.1085731319 -3.8027592369 -0.5557451608 0 1.0663080387 -3.6391368389 -0.7824296376 0 -0.3182422972 -3.9227330367 -1.4218189028