21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 51 51 (5D, 7F) def2SVP 398.2025219999998 1 2 AuxInfo=1/0/N:33,44,29,31,40,42,27,28,38,39,26,37,48,49,24;8,19,4,6,15,17,2,3,13,14,1,12,25,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:51nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOOHH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;s24;s49;s48;/rC:2.8637,.4459,-1.729;3.2542,-.3512,-2.8193;3.6373,1.5502,-1.3228;4.438,-.0496,-3.4826;2.6557,-1.2085,-3.133;4.8177,1.8331,-1.9969;3.3178,2.1751,-.4848;5.2155,1.0363,-3.0738;4.7597,-.6712,-4.3201;5.4295,2.6809,-1.6839;6.1437,1.2652,-3.6018;.5087,-1.3777,-1.1463;.2957,-2.2932,-.1014;-.0202,-1.6076,-2.4296;-.4177,-3.4573,-.3603;.6908,-2.102,.8977;-.7261,-2.7799,-2.6707;.1173,-.8747,-3.2288;-.9243,-3.7004,-1.639;-.579,-4.1804,.4412;-1.1339,-2.9712,-3.6648;-1.4862,-4.6166,-1.833;1.3598,.1457,-.841;-.0303,2.5398,3.2494;1.6921,.279,.7265;1.3337,1.3896,4.0024;1.4471,2.3514,5.016;1.8698,.1057,4.1735;2.0862,2.0154,6.2076;1.0477,3.3598,4.8686;2.5078,-.2166,5.3682;1.7983,-.6378,3.3765;2.6124,.7357,6.3837;2.1772,2.7608,7.0004;2.9296,-1.2143,5.5053;3.1147,.4784,7.319;-1.2206,1.2821,2.4684;-2.1197,1.9464,1.6227;-1.6276,.1511,3.1877;-3.4166,1.4593,1.4786;-1.8024,2.8407,1.0811;-2.9278,-.3251,3.041;-.9365,-.3579,3.8636;-3.8173,.3236,2.1828;-4.1186,1.9721,.8179;-3.2488,-1.2058,3.6008;-4.8354,-.0555,2.0688;.6243,3.3063,2.0929;-.8843,3.6607,4.5003;-.2006,4.2325,4.8696;.495,4.1385,2.7459; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-96680.inp" -scrdir="/tmp/" chk=diP-wat-prod_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nproc=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=mi 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 prereaction 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 16 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 1.0078250 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 48 49 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 25 26 37 48 49 32 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 51 50 1.4059 1.4082 1.7722 1.3901 1.0916 1.3884 1.093 1.3967 1.0915 1.3975 1.0914 1.0921 1.4055 1.407 1.7715 1.3897 1.0912 1.3895 1.0931 1.3967 1.0914 1.3968 1.0914 1.0921 1.6078 1.9367 1.8996 1.5341 1.8843 2.8061 1.402 1.4018 1.3933 1.0946 1.3922 1.0923 1.3949 1.0919 1.3961 1.0918 1.0924 1.4017 1.4008 1.3929 1.0926 1.3924 1.0925 1.3951 1.0919 1.3959 1.0918 1.0923 1.0657 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 26 26 26 37 37 48 23 24 24 27 26 26 29 26 26 31 27 27 33 28 28 33 25 29 29 31 24 24 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 24 24 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 49 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 25 37 48 49 48 49 49 32 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 28 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 51 50 121.0499 121.8897 117.0296 118.9212 121.054 120.0104 119.1234 120.5927 120.2831 120.1995 119.5794 120.2195 120.0026 119.7112 120.2859 120.6903 119.64 119.6697 120.9777 120.3199 118.5765 119.0061 120.7743 120.217 119.1512 120.6643 120.1842 120.1746 119.5999 120.2255 119.9987 119.7195 120.2778 120.6627 119.6864 119.6499 117.8397 107.4021 109.7913 102.0033 106.8145 114.4823 106.7543 112.5063 113.368 154.3418 86.0189 149.4045 120.6102 119.3386 120.343 120.3147 119.4734 120.6131 119.9115 120.1506 119.637 120.2117 120.0431 119.7567 120.1994 117.9843 120.3797 119.8452 119.7741 109.6439 120.3657 120.4067 119.5966 120.0488 120.3546 119.5585 120.6702 119.7711 119.9928 119.7974 120.209 120.057 119.7595 120.1834 120.3745 119.8352 119.7883 82.904 106.5849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 37 37 48 48 49 49 26 26 48 48 49 49 26 37 49 26 37 48 23 24 24 28 28 24 24 27 27 26 26 30 30 26 26 32 32 26 31 27 27 34 34 28 28 35 35 24 24 39 39 24 24 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 26 26 26 26 26 26 37 37 37 37 37 37 48 48 48 49 49 49 32 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 25 12 25 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 25 1 25 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 32 32 27 28 27 28 27 28 38 39 38 39 38 39 51 51 51 50 50 50 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 25 25 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 1.2481 179.8676 179.1671 -2.2134 -1.3751 178.9475 -179.3915 0.9311 11.9678 136.4956 -170.0337 -45.5058 -0.5506 179.0024 -179.1849 0.3681 0.7991 -179.41 -179.5225 0.2684 -0.0038 -179.9673 -179.5539 0.4826 -0.1229 179.8406 -179.9126 0.0509 1.8028 -178.7807 177.6657 -2.9178 -2.0735 177.7356 -178.0069 1.8021 119.4889 -3.8439 -64.5501 172.1172 -0.6558 179.3008 179.9244 -0.119 1.1912 -179.5322 -178.6188 0.6579 -0.1992 -179.8296 179.8444 0.2139 -0.0737 179.5569 -179.3463 0.2843 -123.3009 5.964 -146.8076 5.463 101.3456 -106.3839 -25.0168 127.2538 -167.0813 46.615 -55.1892 158.507 69.7777 -76.526 -111.4118 140.0544 15.614 61.6373 177.4878 -61.2509 -159.5975 163.2776 -17.4212 -0.7504 178.5508 -146.7065 33.809 0.6555 -178.829 0.3138 179.9969 -178.9876 0.6955 -0.1228 -179.8186 179.3653 -0.3304 28.4943 -150.9879 0.2129 179.8507 -179.4684 0.1694 -0.3097 -179.9477 179.3847 -0.2533 -147.6074 32.3876 -1.3197 178.6754 143.7768 -36.0362 1.0655 -178.7475 0.558 -179.7825 -179.437 0.2225 -0.051 -179.9401 179.7637 -0.1254 0.4512 179.9296 -179.2068 0.2716 -0.7076 179.8137 179.181 -0.2976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 51 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 59 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 0.19528058 0.02289756 0.00009700 0.00000000 0.00211072 0.00003095 0.00001910 0.00001910 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 R49 R50 R51 R52 R53 R54 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 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.65012 2.64945 3.42776 2.63212 2.06416 2.63280 2.06440 2.63826 2.06402 2.63718 2.06425 2.06434 2.64821 2.64913 3.42771 2.63352 2.06432 2.63325 2.06664 2.63741 2.06421 2.63796 2.06390 2.06435 2.86173 3.37466 3.35400 3.00590 3.02081 4.52334 2.65351 2.63046 2.63094 2.06782 2.62840 2.05499 2.64126 2.06259 2.63803 2.06294 2.06394 2.64816 2.64819 2.62985 2.06211 2.63034 2.06386 2.63716 2.06277 2.63671 2.06262 2.06374 1.83867 1.83616 2.09262 2.13948 2.05017 2.09115 2.10621 2.08583 2.09270 2.08745 2.10297 2.09796 2.08837 2.09685 2.09648 2.08974 2.09697 2.09533 2.09316 2.09470 2.09360 2.07814 2.11031 2.09142 2.09458 2.09713 2.09260 2.09915 2.09137 2.09643 2.08987 2.09688 2.09504 2.09130 2.09681 2.09716 2.09328 2.09274 1.91962 1.96091 1.98072 2.02387 1.96804 1.88973 1.86981 1.83308 1.86899 2.27485 2.08727 2.09348 2.10235 2.08658 2.12857 2.06797 2.09058 2.08274 2.10970 2.09291 2.08886 2.10141 2.09571 2.08673 2.10074 1.95270 2.09818 2.09177 2.09323 2.07963 2.09189 2.10743 2.08218 2.10359 2.09741 2.08290 2.11210 2.08819 2.09679 2.08790 2.09848 2.09593 2.08836 2.09889 2.10105 2.09138 2.09076 2.00873 2.04957 0.01714 -3.12574 3.11179 -0.03109 -0.01716 3.13547 -3.11418 0.03845 0.66794 2.89237 -2.51952 -0.29508 -0.00767 3.13608 3.13519 -0.00424 0.00770 -3.13096 3.13815 -0.00051 -0.00181 3.14128 3.13761 -0.00248 0.00180 -3.14130 3.14045 -0.00265 0.01635 -3.13622 3.10727 -0.04530 -0.01805 3.11107 -3.10802 0.02109 1.85890 -0.35447 -1.33387 2.73595 -0.00765 3.13494 -3.13825 0.00435 0.01103 -3.14006 -3.11814 0.01395 0.00062 -3.13776 3.14121 0.00283 -0.00232 3.13607 -3.13438 0.00400 -2.23363 -0.04212 -2.73159 0.42394 1.38694 -1.74072 -0.67776 2.47777 -2.56685 0.67282 -0.35211 2.88755 1.63138 -1.41214 -1.59760 2.43829 0.47920 0.52983 2.70222 -1.59689 -3.07608 -3.12926 -0.00039 -0.00168 3.12720 3.13769 0.01547 0.01015 -3.11206 -0.00627 3.13453 -3.13559 0.00521 -0.01064 3.13611 3.11127 -0.02517 1.04302 -2.07898 0.00578 -3.13577 -3.13501 0.00662 0.00272 -3.13891 3.13911 -0.00252 -3.05175 0.09012 -0.00912 3.13275 3.05626 -0.08368 0.01433 -3.12562 -0.00101 -3.13675 3.14030 0.00457 -0.00940 3.13230 3.13057 -0.01092 0.00586 -3.13527 3.14156 0.00043 -0.00058 3.14054 3.14090 -0.00115 -0.00019 0.00012 -0.00052 0.00001 0.00014 -0.00003 -0.00003 0.00015 -0.00001 0.00001 0.00000 0.00000 -0.00084 -0.00061 0.00014 0.00004 -0.00022 -0.00068 -0.00008 -0.00067 -0.00001 -0.00008 0.00000 0.00001 0.00330 0.00437 0.00031 0.00035 0.00044 0.00057 0.00137 0.01439 -0.00248 -0.00020 0.00228 0.00226 -0.00342 -0.00002 -0.00313 -0.00007 -0.00003 -0.00043 -0.00053 -0.00054 -0.00003 0.00025 0.00003 -0.00078 -0.00009 -0.00103 -0.00002 -0.00010 -0.00031 0.00068 0.00016 -0.00041 0.00025 -0.00009 -0.00003 0.00013 -0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00000 0.00004 0.00002 -0.00000 -0.00002 -0.00011 0.00009 0.00004 0.00008 -0.00003 -0.00006 0.00024 -0.00013 -0.00011 -0.00002 0.00002 -0.00000 -0.00004 0.00002 0.00002 -0.00015 0.00004 0.00011 -0.00365 -0.00080 0.00303 0.00656 -0.00057 -0.00306 0.00017 -0.00440 0.00067 0.00475 -0.01512 0.01991 -0.00478 0.00365 -0.00207 -0.00157 -0.00356 0.01761 -0.01408 0.00089 -0.00037 -0.00052 0.00316 -0.00133 -0.00183 0.00039 0.00062 -0.00032 -0.00029 -0.00031 0.00041 -0.00025 0.00009 -0.00010 0.00000 -0.00007 0.00020 -0.00013 0.00023 -0.00010 -0.00014 0.00012 -0.00000 -0.00012 -0.00013 0.00006 0.00008 -0.00043 -0.00057 -0.00007 -0.00035 -0.00008 -0.00035 0.00008 0.00008 0.00010 0.00010 -0.00041 0.00009 -0.00042 0.00009 0.00001 -0.00010 0.00029 0.00017 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00016 0.00009 -0.00004 0.00002 -0.00004 0.00003 -0.00004 -0.00016 0.00044 0.00032 -0.00000 0.00007 -0.00050 -0.00043 -0.00097 0.00072 -0.00049 0.00120 0.00005 -0.00002 0.00017 0.00010 0.00003 0.00003 -0.00004 -0.00004 -0.00002 -0.00005 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00300 -0.00616 0.00560 0.00410 0.00037 -0.00112 0.00188 0.00039 -0.00394 -0.00226 0.00037 0.00205 -0.00080 0.00088 0.00436 -0.00395 0.00070 -0.00191 0.00163 0.00012 -0.01538 -0.00298 -0.00186 -0.00128 -0.00016 0.00331 0.00505 0.00188 0.00363 -0.00005 0.00054 -0.00113 -0.00054 -0.00121 -0.00014 -0.00263 -0.00155 0.00654 0.00818 0.00075 0.00017 0.00016 -0.00042 -0.00009 0.00049 -0.00117 -0.00059 0.00172 0.00120 0.00006 -0.00046 -0.00160 -0.00114 0.00011 0.00057 -0.00011 -0.00016 0.00041 0.00036 -0.00023 0.00005 -0.00069 -0.00041 -0.00000 0.00003 0.00005 0.00008 0.00018 0.00015 -0.00010 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00029 -0.00130 0.00001 0.00036 -0.00007 -0.00007 0.00038 -0.00004 0.00002 0.00000 0.00001 -0.00212 -0.00152 0.00036 0.00010 -0.00056 -0.00170 -0.00020 -0.00169 -0.00001 -0.00020 0.00001 0.00002 0.00830 0.01099 0.00079 0.00089 0.00111 0.00142 0.00345 0.03615 -0.00623 -0.00049 0.00573 0.00566 -0.00858 -0.00006 -0.00785 -0.00017 -0.00008 -0.00109 -0.00132 -0.00137 -0.00009 0.00063 0.00007 -0.00195 -0.00022 -0.00259 -0.00005 -0.00025 -0.00078 0.00170 0.00040 -0.00103 0.00063 -0.00023 -0.00009 0.00032 -0.00015 0.00015 0.00000 0.00003 -0.00001 -0.00001 -0.00010 -0.00000 0.00011 0.00006 -0.00001 -0.00005 -0.00028 0.00024 0.00009 0.00021 -0.00006 -0.00015 0.00059 -0.00033 -0.00026 -0.00005 0.00006 -0.00001 -0.00010 0.00004 0.00006 -0.00037 0.00011 0.00027 -0.00917 -0.00202 0.00761 0.01648 -0.00142 -0.00768 0.00044 -0.01106 0.00168 0.01193 -0.03796 0.05000 -0.01199 0.00918 -0.00519 -0.00395 -0.00893 0.04422 -0.03536 0.00223 -0.00093 -0.00130 0.00792 -0.00334 -0.00460 0.00097 0.00155 -0.00081 -0.00074 -0.00077 0.00103 -0.00062 0.00024 -0.00025 0.00001 -0.00017 0.00049 -0.00032 0.00058 -0.00024 -0.00034 0.00031 -0.00001 -0.00030 -0.00033 0.00014 0.00019 -0.00109 -0.00144 -0.00018 -0.00087 -0.00019 -0.00088 0.00019 0.00020 0.00024 0.00025 -0.00103 0.00023 -0.00104 0.00021 0.00003 -0.00025 0.00072 0.00043 -0.00005 -0.00006 -0.00006 -0.00007 0.00011 -0.00005 0.00040 0.00024 -0.00010 0.00006 -0.00010 0.00007 -0.00010 -0.00041 0.00112 0.00081 -0.00000 0.00018 -0.00125 -0.00107 -0.00244 0.00180 -0.00122 0.00302 0.00012 -0.00004 0.00042 0.00026 0.00008 0.00007 -0.00010 -0.00010 -0.00004 -0.00012 0.00012 0.00004 -0.00006 0.00002 -0.00005 0.00003 -0.00752 -0.01547 0.01406 0.01030 0.00093 -0.00282 0.00473 0.00097 -0.00990 -0.00568 0.00093 0.00515 -0.00201 0.00221 0.01094 -0.00992 0.00175 -0.00479 0.00409 0.00029 -0.03864 -0.00749 -0.00468 -0.00321 -0.00040 0.00831 0.01269 0.00472 0.00911 -0.00013 0.00135 -0.00283 -0.00135 -0.00304 -0.00035 -0.00659 -0.00390 0.01642 0.02054 0.00188 0.00043 0.00039 -0.00106 -0.00023 0.00122 -0.00294 -0.00149 0.00432 0.00300 0.00015 -0.00117 -0.00402 -0.00287 0.00028 0.00144 -0.00028 -0.00041 0.00103 0.00090 -0.00058 0.00011 -0.00172 -0.00103 -0.00001 0.00007 0.00012 0.00020 0.00045 0.00037 -0.00025 -0.00033 -0.00047 0.00029 -0.00130 0.00001 0.00036 -0.00007 -0.00007 0.00038 -0.00004 0.00002 0.00000 0.00001 -0.00212 -0.00152 0.00036 0.00010 -0.00056 -0.00170 -0.00020 -0.00169 -0.00001 -0.00020 0.00001 0.00002 0.00830 0.01099 0.00079 0.00089 0.00111 0.00142 0.00346 0.03616 -0.00623 -0.00049 0.00573 0.00566 -0.00860 -0.00006 -0.00786 -0.00017 -0.00008 -0.00109 -0.00132 -0.00137 -0.00009 0.00063 0.00007 -0.00195 -0.00022 -0.00259 -0.00005 -0.00025 -0.00078 0.00170 0.00040 -0.00103 0.00063 -0.00023 -0.00009 0.00032 -0.00015 0.00015 0.00000 0.00003 -0.00001 -0.00001 -0.00010 -0.00000 0.00011 0.00006 -0.00001 -0.00005 -0.00028 0.00024 0.00009 0.00021 -0.00006 -0.00015 0.00059 -0.00033 -0.00027 -0.00005 0.00006 -0.00001 -0.00010 0.00004 0.00006 -0.00037 0.00011 0.00027 -0.00916 -0.00200 0.00760 0.01645 -0.00149 -0.00763 0.00038 -0.01102 0.00166 0.01193 -0.03797 0.04999 -0.01197 0.00918 -0.00520 -0.00396 -0.00892 0.04420 -0.03536 0.00221 -0.00092 -0.00129 0.00791 -0.00334 -0.00459 0.00097 0.00153 -0.00080 -0.00073 -0.00078 0.00103 -0.00062 0.00024 -0.00025 0.00001 -0.00017 0.00049 -0.00032 0.00058 -0.00024 -0.00034 0.00031 -0.00001 -0.00030 -0.00033 0.00014 0.00019 -0.00109 -0.00144 -0.00018 -0.00087 -0.00019 -0.00088 0.00019 0.00020 0.00024 0.00025 -0.00104 0.00024 -0.00106 0.00023 0.00003 -0.00025 0.00072 0.00043 -0.00005 -0.00006 -0.00006 -0.00007 0.00011 -0.00005 0.00040 0.00024 -0.00010 0.00006 -0.00010 0.00007 -0.00010 -0.00041 0.00112 0.00081 -0.00000 0.00018 -0.00125 -0.00107 -0.00245 0.00181 -0.00123 0.00303 0.00012 -0.00004 0.00042 0.00026 0.00008 0.00007 -0.00010 -0.00010 -0.00004 -0.00012 0.00012 0.00004 -0.00006 0.00002 -0.00005 0.00003 -0.00752 -0.01547 0.01409 0.01032 0.00093 -0.00283 0.00472 0.00095 -0.00995 -0.00572 0.00094 0.00517 -0.00199 0.00224 0.01092 -0.00990 0.00175 -0.00483 0.00413 0.00029 -0.03864 -0.00738 -0.00459 -0.00322 -0.00043 0.00835 0.01282 0.00470 0.00916 -0.00011 0.00136 -0.00279 -0.00132 -0.00305 -0.00038 -0.00649 -0.00381 0.01640 0.02055 0.00189 0.00044 0.00040 -0.00104 -0.00021 0.00123 -0.00291 -0.00146 0.00431 0.00300 0.00015 -0.00116 -0.00403 -0.00287 0.00028 0.00144 -0.00028 -0.00041 0.00103 0.00090 -0.00058 0.00011 -0.00172 -0.00103 -0.00001 0.00007 0.00012 0.00020 0.00045 0.00037 -0.00025 -0.00033 2.64965 2.64974 3.42646 2.63213 2.06452 2.63273 2.06433 2.63863 2.06398 2.63719 2.06425 2.06435 2.64610 2.64761 3.42807 2.63363 2.06376 2.63155 2.06644 2.63572 2.06419 2.63776 2.06391 2.06437 2.87003 3.38564 3.35479 3.00679 3.02191 4.52476 2.65697 2.66662 2.62471 2.06733 2.63413 2.06066 2.63267 2.06254 2.63017 2.06276 2.06386 2.64707 2.64687 2.62848 2.06203 2.63097 2.06393 2.63521 2.06255 2.63411 2.06257 2.06349 1.83789 1.83786 2.09302 2.13846 2.05080 2.09092 2.10612 2.08615 2.09255 2.08760 2.10297 2.09799 2.08836 2.09684 2.09638 2.08973 2.09707 2.09539 2.09315 2.09465 2.09332 2.07838 2.11040 2.09163 2.09452 2.09699 2.09319 2.09883 2.09110 2.09638 2.08993 2.09687 2.09493 2.09134 2.09687 2.09678 2.09339 2.09301 1.91046 1.95891 1.98832 2.04033 1.96655 1.88211 1.87020 1.82207 1.87065 2.28678 2.04929 2.14347 2.09038 2.09576 2.12337 2.06401 2.08166 2.12694 2.07434 2.09513 2.08794 2.10012 2.10362 2.08340 2.09614 1.95367 2.09971 2.09097 2.09251 2.07885 2.09292 2.10681 2.08242 2.10335 2.09742 2.08273 2.11259 2.08787 2.09738 2.08766 2.09814 2.09624 2.08835 2.09859 2.10071 2.09152 2.09095 2.00764 2.04813 0.01696 -3.12661 3.11160 -0.03197 -0.01697 3.13567 -3.11393 0.03871 0.66690 2.89261 -2.52057 -0.29486 -0.00764 3.13583 3.13591 -0.00381 0.00764 -3.13102 3.13809 -0.00057 -0.00170 3.14123 3.13801 -0.00224 0.00170 -3.14123 3.14035 -0.00258 0.01625 -3.13663 3.10839 -0.04449 -0.01805 3.11124 -3.10927 0.02003 1.85645 -0.35266 -1.33510 2.73898 -0.00753 3.13490 -3.13782 0.00461 0.01111 -3.13999 -3.11824 0.01385 0.00058 -3.13788 3.14133 0.00287 -0.00238 3.13609 -3.13443 0.00403 -2.24115 -0.05759 -2.71750 0.43426 1.38787 -1.74355 -0.67305 2.47872 -2.57679 0.66709 -0.35116 2.89272 1.62940 -1.40990 -1.58668 2.42839 0.48095 0.52500 2.70635 -1.59660 -3.11472 -3.13664 -0.00498 -0.00490 3.12677 -3.13714 0.02829 0.01485 -3.10290 -0.00638 3.13589 -3.13838 0.00389 -0.01370 3.13573 3.10478 -0.02898 1.05943 -2.05842 0.00767 -3.13533 -3.13461 0.00558 0.00250 -3.13768 3.13620 -0.00398 -3.04743 0.09313 -0.00897 3.13159 3.05224 -0.08655 0.01460 -3.12418 -0.00130 -3.13716 3.14133 0.00546 -0.00998 3.13241 3.12885 -0.01195 0.00585 -3.13520 -3.14151 0.00063 -0.00014 3.14091 3.14065 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.019910 0.002889 0.760431 0.217005 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.992725e-03 Grimme-D2 -0.0356624921 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2025219999998 AuxInfo=1/0/N:33,44,29,31,40,42,27,28,38,39,26,37,48,49,24;8,19,4,6,15,17,2,3,13,14,1,12,25,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:51nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOOHH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;s24;s49;s48;/rC:2.8637,.4459,-1.729;3.2542,-.3512,-2.8193;3.6373,1.5502,-1.3228;4.438,-.0496,-3.4826;2.6557,-1.2085,-3.133;4.8176,1.8331,-1.9969;3.3179,2.1751,-.4848;5.2155,1.0363,-3.0738;4.7597,-.6712,-4.3201;5.4295,2.6809,-1.6839;6.1437,1.2652,-3.6018;.5087,-1.3777,-1.1463;.2957,-2.2932,-.1014;-.0202,-1.6076,-2.4296;-.4177,-3.4573,-.3603;.6908,-2.102,.8977;-.7261,-2.7799,-2.6707;.1173,-.8747,-3.2288;-.9243,-3.7004,-1.639;-.579,-4.1804,.4412;-1.1339,-2.9712,-3.6648;-1.4862,-4.6166,-1.833;1.3598,.1457,-.841;-.0303,2.5398,3.2494;1.6921,.279,.7264;1.3337,1.3896,4.0024;1.4471,2.3514,5.016;1.8698,.1057,4.1735;2.0862,2.0154,6.2076;1.0477,3.3598,4.8686;2.5078,-.2166,5.3682;1.7983,-.6378,3.3765;2.6124,.7357,6.3837;2.1772,2.7608,7.0004;2.9296,-1.2143,5.5053;3.1147,.4784,7.319;-1.2206,1.2821,2.4684;-2.1197,1.9464,1.6227;-1.6276,.1511,3.1877;-3.4166,1.4593,1.4786;-1.8024,2.8407,1.0811;-2.9278,-.3251,3.0411;-.9365,-.3579,3.8636;-3.8173,.3236,2.1828;-4.1186,1.9721,.8179;-3.2488,-1.2058,3.6008;-4.8354,-.0555,2.0688;.6243,3.3063,2.0929;-.8843,3.6607,4.5003;-.2005,4.2325,4.8696;.495,4.1385,2.7459; 0.1724716 0.0995544 0.0791320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2025219999998 AuxInfo=1/0/N:33,44,29,31,40,42,27,28,38,39,26,37,48,49,24;8,19,4,6,15,17,2,3,13,14,1,12,25,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:51nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOOHH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;s24;s49;s48;/rC:2.6531,.7156,-1.5045;2.6587,.1727,-2.7972;3.7659,1.4326,-1.0422;3.7788,.3311,-3.6098;1.7929,-.3762,-3.1749;4.8822,1.5863,-1.8615;3.7539,1.8581,-.0362;4.8906,1.0359,-3.1439;3.7827,-.0974,-4.6144;5.7515,2.137,-1.4951;5.7668,1.1571,-3.7849;.4432,-1.0351,-.598;.6037,-1.9918,.4118;-.3572,-1.3215,-1.7117;-.0182,-3.2336,.2958;1.2237,-1.768,1.2826;-.9742,-2.565,-1.8226;-.5091,-.568,-2.4894;-.8061,-3.5202,-.8188;.1132,-3.9809,1.0815;-1.5966,-2.7869,-2.6922;-1.2951,-4.4933,-.9051;1.219,.5929,-.4017;-.2626,2.3905,3.3411;1.5676,.9398,1.0352;1.0332,1.5828,4.2783;1.5637,2.2764,5.3803;1.5355,.3067,3.9458;2.5745,1.7043,6.142;1.207,3.2727,5.6575;2.5418,-.2552,4.7298;1.1743,-.2459,3.0779;3.0593,.4386,5.8197;2.9846,2.2515,6.9927;2.9277,-1.2446,4.4773;3.8502,-.01,6.4248;-1.3641,1.3421,2.4251;-1.9022,1.8078,1.2185;-1.7804,.1207,2.9698;-2.8518,1.0384,.5545;-1.5824,2.7642,.8018;-2.7267,-.6418,2.2905;-1.3764,-.2399,3.9183;-3.2603,-.184,1.0868;-3.2712,1.3946,-.3881;-3.0485,-1.5985,2.7058;-4.0017,-.7864,.5579;.3014,3.4789,2.3268;-1.2112,3.1561,4.3762;-.8043,3.4852,5.1959;.3669,4.3806,2.6853; 0.1804839 0.1161630 0.0916691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 51 MxSgA2= 51. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 544 544 544 544 544 MxSgAt= 51 MxSgA2= 51. 1 0.7592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C H C H C H H H C C C C H C H C H H H P P O C C C C H C H C H H H C C C C H C H C H H H O O H H 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 17 1 1 0.04878 0.01219 0.00434 -0.00297 -0.00033 -0.00603 -0.00048 0.00823 0.00059 0.00033 -0.00067 0.04582 0.00976 0.00653 -0.00386 -0.00065 -0.00666 -0.00059 0.00844 0.00061 0.00033 -0.00066 0.41343 0.00014 0.13272 -0.00010 0.00002 0.00004 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00007 0.00010 0.00003 0.00007 0.00001 -0.00008 -0.00001 -0.00000 0.00001 -0.00045 0.00007 0.00000 -0.00002 54.83999 13.70141 4.87472 -3.33652 -1.45370 -6.77488 -2.13231 9.25507 2.64273 1.47482 -2.98573 51.51149 10.97241 7.34648 -4.33520 -2.91380 -7.48162 -2.65213 9.48593 2.73058 1.45882 -2.96160 748.77004 0.25786 -80.45519 -0.11004 0.02770 0.04013 -0.00217 -0.00269 -0.00675 0.01013 0.00173 -0.00028 0.00721 0.00707 -0.00264 -0.02789 -0.08275 0.10978 0.13433 0.08094 0.02339 -0.09358 -0.02658 -0.01843 0.02664 0.27442 -0.04049 0.00396 -0.07017 19.56827 4.88900 1.73942 -1.19055 -0.51872 -2.41745 -0.76086 3.30244 0.94299 0.52625 -1.06538 18.38058 3.91523 2.62141 -1.54691 -1.03972 -2.66963 -0.94635 3.38481 0.97434 0.52054 -1.05677 267.17977 0.09201 -28.70841 -0.03927 0.00988 0.01432 -0.00077 -0.00096 -0.00241 0.00361 0.00062 -0.00010 0.00257 0.00252 -0.00094 -0.00995 -0.02953 0.03917 0.04793 0.02888 0.00835 -0.03339 -0.00948 -0.00658 0.00951 0.09792 -0.01445 0.00141 -0.02504 18.29265 4.57030 1.62603 -1.11294 -0.48490 -2.25986 -0.71126 3.08716 0.88152 0.49195 -0.99593 17.18238 3.66000 2.45052 -1.44607 -0.97194 -2.49560 -0.88466 3.16416 0.91082 0.48661 -0.98788 249.76280 0.08601 -26.83696 -0.03671 0.00924 0.01339 -0.00072 -0.00090 -0.00225 0.00338 0.00058 -0.00009 0.00240 0.00236 -0.00088 -0.00930 -0.02760 0.03662 0.04481 0.02700 0.00780 -0.03121 -0.00886 -0.00615 0.00889 0.09154 -0.01351 0.00132 -0.02341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 0.058623 -0.018595 -0.005010 0.006444 -0.001030 0.005355 0.001005 -0.003882 0.000898 0.001223 0.002727 -0.037766 0.024461 0.022810 -0.011822 -0.003115 -0.014911 -0.003600 0.028810 -0.000645 -0.000659 0.000757 0.178455 -0.000907 0.139502 -0.001661 -0.000773 -0.001795 -0.000434 -0.000616 -0.000626 -0.003024 -0.000455 -0.000291 -0.000499 -0.000254 0.001009 0.001504 0.000565 0.001083 0.000859 0.000472 -0.000193 0.001036 0.001050 0.000309 0.000652 -0.001859 -0.000342 -0.000366 -0.000963 -0.040114 -0.014550 0.003147 -0.003805 0.000175 -0.002336 0.001073 0.000848 -0.000656 -0.000944 -0.002333 0.058215 -0.018919 -0.001556 0.005725 0.002351 0.006750 -0.000894 -0.007492 0.001194 0.001292 0.002491 0.351806 -0.000493 0.498355 -0.001217 -0.000421 -0.001501 -0.000366 -0.000111 -0.000740 -0.002321 -0.000439 -0.000203 -0.000490 -0.000294 -0.001884 -0.000954 -0.001275 -0.000799 -0.000157 -0.000718 -0.001097 -0.000695 -0.000538 -0.000440 -0.000435 0.001741 -0.000026 0.000019 0.000822 -0.018509 0.033144 0.001864 -0.002639 0.000854 -0.003020 -0.002078 0.003034 -0.000242 -0.000278 -0.000394 -0.020449 -0.005543 -0.021254 0.006097 0.000763 0.008161 0.004494 -0.021317 -0.000549 -0.000633 -0.003248 -0.530262 0.001400 -0.637857 0.002878 0.001194 0.003296 0.000800 0.000728 0.001366 0.005345 0.000894 0.000494 0.000989 0.000548 0.000875 -0.000550 0.000709 -0.000284 -0.000702 0.000246 0.001290 -0.000341 -0.000512 0.000130 -0.000218 0.000118 0.000368 0.000347 0.000140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 0.014832 -0.011319 -0.015903 0.011571 0.000427 0.010990 0.004144 -0.020945 0.000645 0.000814 0.000663 0.051434 -0.008743 -0.026411 0.016697 0.003262 0.014710 0.002218 -0.024625 0.001485 0.001485 0.002421 -0.937661 -0.000935 -0.995438 -0.000099 -0.000014 -0.000022 0.000042 -0.000075 -0.000001 -0.000125 -0.000022 0.000029 -0.000111 0.000005 -0.001113 -0.001100 0.000203 -0.000604 -0.002004 0.000136 0.000275 0.000101 -0.000540 0.000280 0.000050 -0.001146 -0.000462 -0.000191 -0.000455 -0.057817 0.016926 0.017184 -0.015123 -0.000422 -0.012691 -0.000291 0.019964 -0.001474 -0.001451 -0.002595 0.013967 -0.031737 -0.007642 0.006971 0.000670 0.008058 0.001903 -0.013320 0.000602 0.000407 0.000197 0.379898 -0.001245 0.245122 -0.000249 0.000020 0.000427 0.000092 -0.000098 0.000392 0.000342 0.000222 0.000082 0.000414 0.000187 -0.002858 -0.001454 -0.001687 -0.001059 -0.001299 -0.001156 -0.001488 -0.000689 -0.000474 -0.000746 -0.000491 -0.000554 -0.000529 -0.000239 -0.000298 0.014823 -0.023865 -0.027272 0.012104 0.004365 0.012099 0.001062 -0.027687 0.000293 -0.000001 -0.002163 0.005811 0.003924 0.009412 -0.003045 -0.001971 -0.002619 0.002578 0.008095 0.000100 0.000479 0.001666 -0.428865 0.001712 -0.298037 0.001305 0.000809 0.000114 0.000335 0.000826 -0.000186 -0.002268 0.000115 0.000276 -0.000426 0.000027 0.000994 0.000360 -0.000307 0.000483 0.001074 0.000062 -0.000393 -0.000289 0.000144 -0.000227 -0.000038 0.002759 0.000818 0.000611 0.001438 0.3901 -0.624 0.6771 0.2578 0.78 0.5702 0.884 0.0478 -0.4651 -0.0655 -0.0244 0.0898 -8.786 -3.271 12.057 -3.135 -1.167 4.302 -2.931 -1.091 4.022 1 C 13 0.6829 0.7246 0.0933 0.673 -0.5742 -0.4663 0.2843 -0.3812 0.8797 -0.0283 -0.0207 0.049 -3.796 -2.773 6.57 -1.355 -0.99 2.344 -1.266 -0.925 2.191 2 C 13 -0.1182 0.6568 0.7447 0.8857 0.4089 -0.22 -0.449 0.6336 -0.63 -0.0249 -0.0166 0.0415 -3.343 -2.23 5.574 -1.193 -0.796 1.989 -1.115 -0.744 1.859 3 C 13 0.5012 -0.5965 0.6269 0.2156 0.7877 0.5772 0.8381 0.1541 -0.5233 -0.0262 0.0082 0.018 -3.522 1.105 2.418 -1.257 0.394 0.863 -1.175 0.368 0.806 4 C 13 -0.1989 0.719 -0.6659 0.98 0.1483 -0.1326 -0.0034 0.679 0.7342 -0.004 -9.0E-4 0.0049 -2.126 -0.484 2.611 -0.759 -0.173 0.932 -0.709 -0.162 0.871 5 H 1 0.4927 -0.5964 0.6337 0.1238 0.7689 0.6273 0.8614 0.2306 -0.4526 -0.0243 0.0093 0.015 -3.257 1.249 2.008 -1.162 0.446 0.717 -1.086 0.416 0.67 6 C 13 -0.584 0.6244 -0.5187 -0.4179 0.3165 0.8516 0.6959 0.7141 0.0761 -0.0037 -0.0015 0.0052 -1.966 -0.822 2.788 -0.701 -0.293 0.995 -0.656 -0.274 0.93 7 H 1 0.1747 0.7697 0.614 0.8487 0.1985 -0.4903 0.4992 -0.6068 0.6185 -0.026 -0.0203 0.0463 -3.488 -2.726 6.214 -1.245 -0.973 2.217 -1.163 -0.909 2.073 8 C 13 0.5213 -0.5385 0.662 0.1932 0.8301 0.5231 0.8312 0.1448 -0.5368 -0.0016 -3.0E-4 0.002 -0.875 -0.172 1.047 -0.312 -0.061 0.374 -0.292 -0.057 0.349 9 H 1 -0.4907 0.6659 -0.562 0.2016 0.7142 0.6702 0.8477 0.2156 -0.4847 -0.0015 -7.0E-4 0.0023 -0.824 -0.381 1.205 -0.294 -0.136 0.43 -0.275 -0.127 0.402 10 H 1 0.1592 0.7807 0.6043 0.5581 -0.5761 0.5972 0.8143 0.2422 -0.5274 -0.0039 -7.0E-4 0.0046 -2.066 -0.391 2.457 -0.737 -0.14 0.877 -0.689 -0.13 0.82 11 H 1 0.8964 -0.3693 -0.2451 0.1833 -0.1947 0.9636 0.4036 0.9087 0.1068 -0.0628 -0.019 0.0817 -8.424 -2.545 10.969 -3.006 -0.908 3.914 -2.81 -0.849 3.659 12 C 13 0.5466 0.2298 0.8052 -0.0046 0.9624 -0.2715 0.8374 -0.1447 -0.5271 -0.026 -0.02 0.046 -3.485 -2.682 6.166 -1.243 -0.957 2.2 -1.162 -0.895 2.057 13 C 13 -0.1277 -0.4836 0.8659 0.5545 0.689 0.4667 0.8223 -0.5398 -0.1802 -0.0254 -0.0164 0.0418 -3.406 -2.206 5.612 -1.215 -0.787 2.002 -1.136 -0.736 1.872 14 C 13 0.8331 -0.4961 -0.2447 0.1458 -0.2297 0.9623 0.5336 0.8373 0.119 -0.0238 0.0079 0.0159 -3.195 1.057 2.138 -1.14 0.377 0.763 -1.066 0.353 0.713 15 C 13 0.858 -0.4475 -0.2522 0.3916 0.2521 0.8849 0.3325 0.858 -0.3916 -0.005 5.0E-4 0.0045 -2.675 0.266 2.409 -0.954 0.095 0.86 -0.892 0.089 0.804 16 H 1 0.8681 -0.4295 -0.2486 0.0869 -0.3616 0.9283 0.4886 0.8275 0.2766 -0.0245 0.0099 0.0146 -3.287 1.333 1.954 -1.173 0.476 0.697 -1.097 0.445 0.652 17 C 13 0.8863 -0.4601 -0.0535 0.3831 0.7931 -0.4736 0.2603 0.3992 0.8791 -0.0049 -0.0014 0.0062 -2.596 -0.727 3.323 -0.926 -0.259 1.186 -0.866 -0.242 1.108 18 H 1 0.0996 -0.2954 0.9502 0.4883 0.8466 0.212 0.867 -0.4428 -0.2285 -0.0252 -0.0197 0.0449 -3.386 -2.639 6.025 -1.208 -0.942 2.15 -1.129 -0.88 2.01 19 C 13 0.8199 -0.4094 -0.4002 0.2818 -0.3199 0.9046 0.4984 0.8544 0.1469 -0.0017 -4.0E-4 0.0021 -0.897 -0.212 1.108 -0.32 -0.075 0.396 -0.299 -0.071 0.37 20 H 1 0.8805 -0.4414 -0.1727 0.0551 -0.2666 0.9622 0.4708 0.8568 0.2104 -0.0015 -7.0E-4 0.0022 -0.791 -0.396 1.188 -0.282 -0.141 0.424 -0.264 -0.132 0.396 21 H 1 0.1192 -0.299 0.9468 0.8318 -0.4906 -0.2597 0.5421 0.8185 0.1902 -0.0037 -7.0E-4 0.0045 -2.0 -0.391 2.391 -0.714 -0.14 0.853 -0.667 -0.13 0.798 22 H 1 0.0151 0.3877 0.9217 0.7645 0.5897 -0.2606 -0.6445 0.7085 -0.2874 -0.7044 -0.6743 1.3787 -152.282 -145.772 298.054 -54.338 -52.015 106.353 -50.796 -48.624 99.42 23 P 31 0.6754 0.7258 -0.1307 0.6396 -0.4883 0.5937 -0.3671 0.4846 0.794 -0.0017 -0.0013 0.003 -0.361 -0.292 0.653 -0.129 -0.104 0.233 -0.12 -0.097 0.218 24 P 31 0.0042 0.2425 0.9701 0.7766 0.6104 -0.1559 -0.63 0.7541 -0.1858 -0.7113 -0.6921 1.4034 51.468 50.077 -101.546 18.365 17.869 -36.234 17.168 16.704 -33.872 25 O 17 0.9564 0.2906 -0.0309 -0.2872 0.9151 -0.2832 -0.054 0.2797 0.9586 -0.0017 -0.0016 0.0033 -0.226 -0.213 0.439 -0.081 -0.076 0.157 -0.075 -0.071 0.146 26 C 13 0.8285 0.5154 -0.219 -0.56 0.7665 -0.3145 0.0058 0.3832 0.9236 -8.0E-4 -7.0E-4 0.0015 -0.106 -0.1 0.205 -0.038 -0.036 0.073 -0.035 -0.033 0.068 27 C 13 0.992 0.0935 -0.0847 -0.0951 0.9953 -0.0151 0.0829 0.0231 0.9963 -0.0018 -0.0015 0.0033 -0.246 -0.201 0.447 -0.088 -0.072 0.16 -0.082 -0.067 0.149 28 C 13 -0.5519 0.8153 -0.1756 0.8306 0.5183 -0.2037 0.0751 0.2582 0.9632 -5.0E-4 -4.0E-4 9.0E-4 -0.063 -0.058 0.12 -0.022 -0.021 0.043 -0.021 -0.019 0.04 29 C 13 0.7811 0.5573 -0.2817 -0.621 0.6454 -0.4448 -0.0661 0.5224 0.8502 -6.0E-4 -6.0E-4 0.0012 -0.339 -0.324 0.663 -0.121 -0.116 0.237 -0.113 -0.108 0.221 30 H 1 -0.4112 0.8985 0.1537 0.8927 0.4311 -0.1317 0.1846 -0.0831 0.9793 -8.0E-4 -7.0E-4 0.0015 -0.104 -0.092 0.195 -0.037 -0.033 0.07 -0.035 -0.031 0.065 31 C 13 0.9597 0.2787 0.0362 -0.2781 0.9234 0.2645 0.0403 -0.2639 0.9637 -0.003 -0.0029 0.006 -1.626 -1.565 3.191 -0.58 -0.558 1.139 -0.542 -0.522 1.064 32 H 1 0.8393 0.5149 -0.1744 -0.5208 0.8535 0.0134 0.1557 0.0795 0.9846 -5.0E-4 -4.0E-4 9.0E-4 -0.069 -0.057 0.126 -0.025 -0.02 0.045 -0.023 -0.019 0.042 33 C 13 0.9762 -0.2151 -0.0255 0.1939 0.9202 -0.3401 0.0967 0.327 0.9401 -3.0E-4 -3.0E-4 6.0E-4 -0.16 -0.159 0.319 -0.057 -0.057 0.114 -0.053 -0.053 0.106 34 H 1 0.9354 0.3164 -0.1581 -0.2569 0.9149 0.3113 0.2431 -0.2506 0.9371 -6.0E-4 -6.0E-4 0.0012 -0.324 -0.322 0.646 -0.116 -0.115 0.23 -0.108 -0.107 0.215 35 H 1 0.8064 0.5578 -0.1963 -0.5504 0.8294 0.0956 0.2161 0.0309 0.9759 -3.0E-4 -3.0E-4 6.0E-4 -0.158 -0.157 0.315 -0.056 -0.056 0.112 -0.053 -0.052 0.105 36 H 1 0.2965 0.9545 -0.0322 0.6535 -0.1782 0.7356 0.6964 -0.2392 -0.6766 -0.0023 -0.0019 0.0042 -0.304 -0.256 0.559 -0.108 -0.091 0.2 -0.101 -0.085 0.187 37 C 13 0.5051 0.6908 0.5173 0.136 -0.6556 0.7427 0.8523 -0.3048 -0.4252 -0.0015 -0.0011 0.0026 -0.2 -0.152 0.352 -0.071 -0.054 0.126 -0.067 -0.051 0.117 38 C 13 0.1016 0.9678 0.2301 0.7194 -0.2312 0.6549 -0.6871 -0.099 0.7198 -0.0013 -0.001 0.0024 -0.178 -0.139 0.317 -0.064 -0.05 0.113 -0.059 -0.046 0.106 39 C 13 -0.0328 0.8378 -0.5451 0.5447 0.4722 0.693 0.838 -0.2742 -0.4718 -0.0011 -8.0E-4 0.0019 -0.146 -0.106 0.252 -0.052 -0.038 0.09 -0.049 -0.035 0.084 40 C 13 0.5597 0.8158 -0.1458 0.409 -0.1189 0.9047 0.7207 -0.566 -0.4003 -0.0017 -0.0014 0.0032 -0.92 -0.763 1.683 -0.328 -0.272 0.601 -0.307 -0.255 0.561 41 H 1 -0.5502 0.5958 -0.5851 0.384 0.8027 0.4564 0.7415 0.0264 -0.6704 -9.0E-4 -6.0E-4 0.0015 -0.121 -0.083 0.204 -0.043 -0.03 0.073 -0.04 -0.028 0.068 42 C 13 -0.4064 0.9081 -0.1006 0.7499 0.3945 0.5311 -0.522 -0.1404 0.8413 -0.0012 -0.0011 0.0023 -0.627 -0.588 1.216 -0.224 -0.21 0.434 -0.209 -0.196 0.406 43 H 1 0.1781 0.7689 0.6141 0.3632 -0.6314 0.6852 0.9145 0.101 -0.3917 -9.0E-4 -4.0E-4 0.0013 -0.121 -0.059 0.18 -0.043 -0.021 0.064 -0.04 -0.02 0.06 44 C 13 0.3023 0.9526 0.0334 0.2358 -0.1087 0.9657 0.9236 -0.2841 -0.2575 -7.0E-4 -6.0E-4 0.0013 -0.376 -0.344 0.719 -0.134 -0.123 0.257 -0.125 -0.115 0.24 45 H 1 -0.6202 0.6235 -0.4761 0.2899 0.7461 0.5994 0.7289 0.2337 -0.6435 -5.0E-4 -5.0E-4 0.0011 -0.291 -0.274 0.565 -0.104 -0.098 0.201 -0.097 -0.091 0.188 46 H 1 0.2672 0.6905 0.6722 -0.3148 0.7219 -0.6163 0.9108 0.0469 -0.4102 -5.0E-4 -4.0E-4 9.0E-4 -0.241 -0.226 0.467 -0.086 -0.081 0.167 -0.08 -0.076 0.156 47 H 1 0.8037 0.4745 -0.3591 0.5581 -0.3915 0.7316 -0.2066 0.7884 0.5794 -0.0023 -0.0018 0.0041 0.166 0.129 -0.294 0.059 0.046 -0.105 0.055 0.043 -0.098 48 O 17 0.4967 0.7891 -0.3613 0.7749 -0.2157 0.5941 -0.3909 0.5751 0.7186 -7.0E-4 -6.0E-4 0.0013 0.05 0.045 -0.095 0.018 0.016 -0.034 0.017 0.015 -0.032 49 O 17 0.4195 0.7774 -0.4688 0.8764 -0.2121 0.4324 -0.2367 0.5922 0.7702 -5.0E-4 -4.0E-4 9.0E-4 -0.241 -0.233 0.475 -0.086 -0.083 0.169 -0.08 -0.078 0.158 50 H 1 1.19280582e-01 3.30884322e+00 5.11281999e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 8 1 1 0.006455304 -0.003535894 -0.016609874 0.001881516 0.005575703 0.005291279 -0.002442861 -0.005299432 -0.001964416 0.003420655 0.001534183 -0.001176388 -0.000588089 0.000007396 0.000167520 0.001047179 -0.000811534 -0.002146826 -0.000458088 -0.001574413 0.000160738 0.001101212 -0.000503152 -0.001035862 0.000613053 0.000091641 -0.000638708 0.000597540 0.000412695 -0.000231156 0.000264200 0.000024108 -0.000168626 -0.001342152 -0.008931289 -0.011786825 0.000977457 0.002191766 -0.004159703 0.000595828 -0.003246638 0.005797524 -0.002048976 -0.000814106 -0.001784512 0.000865400 0.002028823 -0.000981442 -0.001943195 -0.001960785 -0.000198748 0.000425433 0.000159097 0.000022864 -0.000435599 -0.001056756 -0.000343428 -0.000424385 -0.000629791 0.000145097 -0.000459329 -0.000632017 -0.000355833 -0.000027331 -0.000353397 -0.000173255 0.007937386 0.019741684 0.094502426 -0.041843752 -0.156788933 0.031029010 -0.018015549 -0.000856504 -0.058566573 -0.043239366 0.072631606 0.018085587 0.040910497 -0.023086778 0.027696493 -0.011970367 -0.006219169 -0.016324356 0.006031623 0.007368001 0.009497581 0.022992898 -0.008215300 0.013373109 0.000346654 0.006215469 -0.005210477 -0.002448286 0.000938420 -0.000254214 -0.002405090 0.005070271 0.001432974 0.000707796 -0.000659688 0.001299507 0.000347050 0.000284402 -0.001338910 -0.000853879 0.000339021 0.000197786 -0.004292509 0.058065376 0.031965430 -0.008006031 -0.004165472 -0.004907140 0.002072634 -0.002658258 0.005693215 0.001622308 -0.002343686 -0.008273827 -0.002282217 0.002380798 0.001487067 0.004974527 -0.004847807 -0.005930095 -0.000909430 0.002646179 0.003309894 -0.000323917 0.001739436 0.000414142 -0.000081183 -0.000423351 -0.000342624 0.000635858 -0.000523070 -0.000715978 -0.000372780 0.000977286 0.001183815 -0.005378731 0.094770249 0.031351627 0.018238261 -0.057512405 -0.078842627 0.000098153 0.010572209 0.005655590 0.027432671 0.001883806 -0.065297854 0.156788933 0.023283308 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.7588 0.7578 0.7572 0.7577 0.7578 0.7574 0.7571 0.7574 0.7577 0.7576 0.7576 0.7575 0.7575 0.7576 0.7575 0.7575 0.7575 0.7576 0.7576 0.7576 0.7576 0.7574 0.7574 0.7574 0.7574 0.7572 0.7573 0.7575 0.7569 0.7572 0.7573 0.7570 0.7572 0.7573 0.7573 0.7573 0.7574 0.7572 0.7572 0.7572 0.7573 0.7575 0.7574 0.7573 0.7573 0.7573 0.7573 0.7572 0.7574 0.7573 0.7573 0.7572 0.7573 0.7572 0.7573 0.7573 0.7573 open 1 1 1 -1834.60635774499 -1834.64738999340 -0.041032248411 -1834.65007442163 -0.002684428230 -1834.65045096835 -0.000376546714 -1834.65057522044 -0.000124252089 -1834.65058375603 -0.000008535589 -1834.65058590234 -0.000002146314 -1834.65058634476 -0.000000442417 -1834.65058656751 -0.000000222757 -1834.65058663513 -0.000000067618 -1834.65058664873 -0.000000013598 -1834.65058665290 -0.000000004168 -1834.65058665440 -0.000000001505 -1834.65058665550 -0.000000001100 -1834.65058665570 -0.000000000198 -1834.65058665579 -0.000000000089 -1834.65058665580 -0.000000000010 -1834.65058666 17 0.7573 1.820393325021e+03 -1.045383415281e+04 3.708122402349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589308441 LenY= 8589002079 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7573 (Enter /opt/share/sw/Gaussian/g16/l716.exe) -10.35813 -10.35449 -10.34646 -10.34328 -10.34162 -10.34032 -10.33354 -10.33280 -10.33227 -10.33090 -10.32971 -10.32965 -10.32942 -10.32837 -10.32625 -10.32406 -10.32395 -10.32328 -10.31939 -10.31750 -10.31683 -10.31652 -10.31577 -10.31541 -6.86988 -6.73185 -5.02329 -5.02085 -5.02024 -4.88436 -4.88293 -4.88209 -1.25438 -1.15326 -1.03967 -0.99307 -0.98532 -0.97072 -0.96802 -0.90172 -0.87913 -0.87354 -0.87043 -0.86563 -0.85735 -0.85694 -0.85416 -0.78633 -0.75056 -0.74230 -0.72627 -0.71518 -0.71198 -0.71009 -0.70433 -0.70036 -0.69207 -0.66103 -0.65808 -0.63461 -0.62748 -0.62565 -0.59685 -0.58982 -0.57772 -0.57297 -0.57115 -0.56157 -0.55975 -0.55587 -0.55050 -0.54916 -0.54016 -0.53874 -0.53098 -0.52421 -0.52291 -0.51667 -0.51348 -0.50227 -0.49703 -0.49529 -0.48946 -0.48541 -0.47694 -0.47649 -0.46424 -0.45436 -0.45282 -0.44919 -0.44320 -0.44162 -0.43413 -0.43233 -0.40339 -0.37435 -0.37223 -0.36486 -0.36334 -0.36299 -0.35911 -0.35262 -0.35154 -0.34854 -0.28595 -0.05367 0.00105 0.00734 0.02095 0.02394 0.03105 0.03323 0.04334 0.04550 0.06592 0.08148 0.10896 0.11740 0.13137 0.13928 0.14545 0.14988 0.16278 0.16952 0.17919 0.18070 0.18207 0.18452 0.19292 0.19358 0.19759 0.19874 0.20329 0.20540 0.21408 0.22098 0.22335 0.23056 0.23178 0.23725 0.23800 0.24108 0.24252 0.25955 0.27855 0.28924 0.30698 0.31340 0.32165 0.32646 0.33488 0.34660 0.34852 0.35107 0.35459 0.35635 0.36006 0.36055 0.36682 0.36851 0.37261 0.38395 0.38993 0.39668 0.41137 0.42453 0.42585 0.43182 0.44003 0.45929 0.46366 0.46721 0.47629 0.48000 0.48573 0.48709 0.48876 0.49241 0.49798 0.50201 0.50807 0.51087 0.51249 0.51722 0.52469 0.52914 0.53254 0.53733 0.54313 0.54563 0.54679 0.54826 0.54911 0.55311 0.55636 0.55842 0.56013 0.56312 0.56770 0.57210 0.57947 0.58418 0.59024 0.59665 0.60234 0.60656 0.61361 0.61881 0.62623 0.63320 0.63722 0.64692 0.64973 0.65614 0.65953 0.66139 0.67081 0.67517 0.68498 0.68638 0.69198 0.70243 0.70754 0.71607 0.71828 0.72091 0.72179 0.72992 0.73005 0.73140 0.73382 0.73625 0.74062 0.74556 0.74731 0.74774 0.75809 0.75853 0.76369 0.76637 0.76972 0.77135 0.77938 0.78333 0.78744 0.78828 0.79232 0.79334 0.79490 0.80001 0.80312 0.80624 0.81228 0.81309 0.81712 0.81875 0.82347 0.82988 0.83808 0.84637 0.84872 0.85480 0.85947 0.86753 0.87151 0.88266 0.89098 0.89720 0.90171 0.91500 0.92860 0.93586 0.94067 0.95554 0.95923 0.96793 0.97324 0.99294 1.00038 1.00612 1.01652 1.01914 1.02027 1.03497 1.04430 1.05060 1.06115 1.06821 1.07507 1.10337 1.12695 1.13092 1.14672 1.15256 1.17012 1.17981 1.18707 1.19562 1.21566 1.21971 1.22085 1.23061 1.24937 1.25830 1.26382 1.26610 1.27792 1.28182 1.28744 1.30115 1.30724 1.30986 1.31134 1.31750 1.32155 1.32342 1.32600 1.33978 1.34165 1.34769 1.35051 1.35438 1.36450 1.36538 1.36857 1.37404 1.37527 1.38368 1.38974 1.39642 1.40412 1.46133 1.49017 1.49698 1.51824 1.52991 1.56452 1.58938 1.59656 1.62232 1.63180 1.64106 1.64807 1.66730 1.68772 1.72672 1.73571 1.74130 1.74263 1.75161 1.75794 1.76183 1.76307 1.76785 1.77699 1.78215 1.78373 1.78678 1.80059 1.80440 1.80587 1.80763 1.81296 1.81732 1.82113 1.82207 1.82828 1.82896 1.83041 1.83416 1.83647 1.84122 1.84482 1.84983 1.85842 1.86832 1.87148 1.87727 1.88366 1.89250 1.89771 1.90584 1.90869 1.92252 1.93562 1.94240 1.94846 1.96155 1.96583 1.97556 2.00582 2.00865 2.01661 2.01732 2.02491 2.02655 2.02667 2.02769 2.03987 2.04406 2.05097 2.05265 2.05794 2.06246 2.06536 2.06984 2.08003 2.09953 2.12251 2.12577 2.14089 2.15490 2.17472 2.17767 2.17890 2.20283 2.21115 2.21194 2.21663 2.21997 2.22171 2.22478 2.23405 2.23729 2.24651 2.26365 2.28292 2.31200 2.33633 2.34251 2.34296 2.35174 2.35452 2.36014 2.36059 2.36140 2.36548 2.36954 2.37529 2.37680 2.39036 2.39843 2.40001 2.40752 2.41059 2.41680 2.42322 2.42473 2.42916 2.43310 2.43537 2.45136 2.58992 2.59563 2.60031 2.60124 2.65234 2.66219 2.66269 2.67246 2.67631 2.67828 2.67916 2.68452 2.69416 2.70343 2.70901 2.71050 2.71781 2.74854 2.75540 2.76796 2.78218 2.79457 2.79819 2.79904 2.80610 2.80747 2.81103 2.81283 2.82172 2.82766 2.82942 2.84206 2.87294 2.89625 2.90742 2.91458 2.92905 2.93121 2.93204 2.94039 2.94115 2.94280 2.95074 2.95321 2.95871 2.99252 3.02596 3.07785 3.09352 3.10680 3.11426 3.17846 3.19461 3.19818 3.21008 3.23167 3.26099 3.26526 3.27760 3.27938 3.31012 3.59425 3.65489 3.65906 3.68088 3.68751 3.75647 -77.43073 -77.27774 -19.38678 -19.35759 -19.22713 -10.35813 -10.35448 -10.34646 -10.34328 -10.34163 -10.34033 -10.33354 -10.33280 -10.33227 -10.33090 -10.32965 -10.32914 -10.32875 -10.32836 -10.32576 -10.32350 -10.32334 -10.32283 -10.31888 -10.31712 -10.31700 -10.31676 -10.31603 -10.31564 -6.86988 -6.72935 -5.02329 -5.02085 -5.02024 -4.88162 -4.88052 -4.87723 -1.25438 -1.15325 -1.01997 -0.99307 -0.98532 -0.96833 -0.96663 -0.90172 -0.87912 -0.87046 -0.86915 -0.86562 -0.85647 -0.85591 -0.85274 -0.78633 -0.74260 -0.74110 -0.72627 -0.71518 -0.71094 -0.70899 -0.70317 -0.70035 -0.69207 -0.65832 -0.65562 -0.63461 -0.62748 -0.62417 -0.59216 -0.58977 -0.57772 -0.57297 -0.57115 -0.56041 -0.55831 -0.55587 -0.54943 -0.54899 -0.53911 -0.53801 -0.53096 -0.52372 -0.52219 -0.51363 -0.51323 -0.50225 -0.49678 -0.49010 -0.48646 -0.48127 -0.47678 -0.47188 -0.46423 -0.45436 -0.45266 -0.44651 -0.44119 -0.43268 -0.42948 -0.40629 -0.40272 -0.37177 -0.36416 -0.36319 -0.36287 -0.35784 -0.35102 -0.35025 -0.34917 -0.33227 -0.05598 -0.04989 0.00113 0.00745 0.02380 0.02698 0.03109 0.04082 0.04664 0.04970 0.06602 0.08150 0.10903 0.12769 0.13283 0.14018 0.14617 0.15056 0.16339 0.16982 0.17988 0.18077 0.18314 0.18501 0.19355 0.19704 0.19876 0.20015 0.20444 0.20650 0.21410 0.22259 0.22499 0.23068 0.23239 0.23753 0.23881 0.24237 0.24471 0.26515 0.27864 0.28952 0.30747 0.31521 0.32174 0.33014 0.33561 0.34682 0.34853 0.35194 0.35562 0.35656 0.36016 0.36087 0.36703 0.36929 0.37381 0.38585 0.39215 0.39718 0.41141 0.42468 0.42643 0.43232 0.44017 0.45940 0.46385 0.46758 0.47716 0.48083 0.48643 0.48736 0.49179 0.49283 0.49993 0.50456 0.50942 0.51234 0.51379 0.51795 0.52555 0.52947 0.53578 0.53745 0.54348 0.54607 0.54713 0.54843 0.55015 0.55368 0.55759 0.55869 0.56079 0.56344 0.56811 0.57360 0.58082 0.58695 0.59244 0.59805 0.60299 0.60750 0.61396 0.61922 0.62662 0.63491 0.63819 0.64898 0.65036 0.65665 0.66009 0.66261 0.67243 0.67529 0.68629 0.68917 0.69358 0.70446 0.70791 0.71628 0.71913 0.72116 0.72233 0.73013 0.73034 0.73207 0.73494 0.73736 0.74291 0.74611 0.74774 0.74839 0.75880 0.75990 0.76521 0.76737 0.77110 0.77173 0.78086 0.78458 0.78822 0.78981 0.79253 0.79468 0.79547 0.80020 0.80413 0.80706 0.81342 0.81379 0.81749 0.82074 0.82401 0.83095 0.83924 0.84660 0.85095 0.85761 0.86081 0.86846 0.87306 0.88409 0.89131 0.89846 0.90379 0.91575 0.92956 0.93680 0.94086 0.95635 0.96034 0.97025 0.97605 0.99426 1.00317 1.00744 1.01738 1.02111 1.02290 1.03578 1.04652 1.05380 1.06323 1.06893 1.07629 1.10347 1.12720 1.13325 1.14691 1.15401 1.17085 1.18670 1.18811 1.19682 1.21662 1.22130 1.22477 1.23539 1.25266 1.26125 1.26403 1.26806 1.28021 1.28406 1.28940 1.30229 1.30754 1.31068 1.31220 1.31838 1.32226 1.32389 1.32606 1.34038 1.34188 1.34834 1.35141 1.35500 1.36539 1.36625 1.37006 1.37409 1.37584 1.38518 1.38980 1.39654 1.40501 1.46143 1.49098 1.49914 1.52034 1.53053 1.56453 1.59075 1.59775 1.62285 1.63288 1.64112 1.65022 1.66738 1.68790 1.72675 1.73574 1.74134 1.74302 1.75201 1.75814 1.76204 1.76335 1.76786 1.77700 1.78281 1.78430 1.78679 1.80063 1.80546 1.80685 1.80783 1.81298 1.81748 1.82115 1.82243 1.82847 1.82899 1.83099 1.83452 1.83649 1.84202 1.84568 1.84992 1.85844 1.86842 1.87151 1.87740 1.88383 1.89267 1.89862 1.90654 1.91006 1.92359 1.93564 1.94242 1.94954 1.96171 1.96688 1.97575 2.00648 2.00978 2.01669 2.01735 2.02602 2.02697 2.02743 2.02823 2.03987 2.04407 2.05137 2.05307 2.05797 2.06259 2.06537 2.07001 2.08005 2.09955 2.12321 2.12595 2.14147 2.15491 2.17474 2.17776 2.17888 2.20285 2.21161 2.21221 2.21674 2.22022 2.22212 2.22533 2.23480 2.23730 2.24651 2.26365 2.28428 2.31315 2.33827 2.34252 2.34463 2.35175 2.35454 2.36060 2.36135 2.36261 2.36548 2.36955 2.37622 2.37775 2.39052 2.39927 2.40088 2.40773 2.41060 2.41683 2.42381 2.42543 2.42978 2.43313 2.43611 2.45256 2.58992 2.59564 2.60126 2.60215 2.65235 2.66221 2.66272 2.67270 2.67801 2.67929 2.68036 2.68551 2.69416 2.70343 2.71019 2.71159 2.71783 2.74888 2.78113 2.78230 2.79177 2.79459 2.79823 2.79910 2.80630 2.80817 2.81161 2.81562 2.82402 2.83342 2.84208 2.84671 2.87300 2.89627 2.91380 2.91670 2.92910 2.93150 2.93510 2.94091 2.94130 2.94283 2.95160 2.95408 2.95972 2.99253 3.02596 3.07785 3.09467 3.10773 3.11433 3.17846 3.19504 3.19857 3.21014 3.23171 3.26099 3.26527 3.27819 3.28090 3.32377 3.59425 3.65490 3.65906 3.68157 3.68819 3.75648 2.71553986e-01 2.56362261e+00 4.89443617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3032 8.4102 12.9955 15.4825 -148.1022 -116.4700 -81.6457 11.9061 6.0273 42.2310 -32.6962 -1.0640 33.7602 11.9061 6.0273 42.2310 -392.3754 -58.5747 -207.6164 -116.4424 -52.6304 -205.2529 35.6855 67.7038 -11.7183 30.0074 -5682.1713 -3009.7949 -8116.9123 -267.2591 132.6796 -201.7811 -818.3058 1394.5233 -664.0551 -1660.5817 -2342.4805 -1603.9414 -675.0278 371.4942 80.9989