Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 308.1838999999999 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;9;10;11;12;2;3;4;5;6;7;8;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4666,.8649,-.3401;-3.4022,-.227,.2716;-1.4003,.4839,2.2843;2.3878,-2.1741,-.5458;4.2172,-.309,.1395;-5.8806,.4497,.3574;-4.5934,.6242,-1.7654;-4.1013,2.1779,.1586;.1333,.1419,.4512;-2.0827,.1363,.0456;2.9163,-.2827,.6763;6.6575,2.3486,-.5771;-1.4009,-.3798,-1.1321;-.09,.3699,-.9757;-1.0728,-1.8908,-1.0113;.6919,-1.1622,.7849;-.2491,-2.2739,.2553;-1.171,.3541,1.0913;2.0793,-1.2744,.2327;4.7111,1.0223,.0891;6.1165,1.0004,-.4902;-1.9398,-.1374,-2.0508;.7302,.01,-1.6023;-.2196,1.448,-1.1325;-.4984,-2.1908,-1.8969;-1.9999,-2.4762,-1.0204;.7595,-1.2473,1.8774;-.9826,-2.4791,1.0484;.2693,-3.2259,.0946;2.6538,.4955,1.2714;4.0499,1.6322,-.5394;4.7273,1.4457,1.1015;6.1014,.5429,-1.4858;6.7673,.373,.1297;7.6166,2.3074,-.9191;6.7036,2.7618,.3535;6.2897,3.1221,-1.1123; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 1 1 1 1 2 3 4 5 5 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 20 20 20 21 21 2 6 7 8 10 18 19 11 20 14 16 18 13 18 19 30 21 35 36 37 14 15 22 23 24 17 25 26 17 19 27 28 29 21 31 32 33 34 1.643 1.6304 1.451 1.4512 1.3871 1.2218 1.2291 1.4075 1.4209 1.4622 1.4574 1.4683 1.4554 1.4043 1.3714 1.0142 1.4553 1.0191 1.0193 1.01 1.5182 1.5509 1.0923 1.0931 1.0971 1.5587 1.0974 1.0965 1.5498 1.4975 1.0979 1.0996 1.0958 1.5203 1.0973 1.0975 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 11 14 14 16 2 2 13 5 5 19 21 21 21 35 35 36 10 10 10 14 14 15 9 9 9 13 13 23 13 13 13 17 17 25 9 9 9 17 17 19 15 15 15 16 16 28 3 3 9 4 4 11 5 5 5 21 21 31 12 12 12 20 20 33 1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 10 20 16 18 18 13 18 18 19 30 30 35 36 37 36 37 37 14 15 22 15 22 22 13 23 24 23 24 24 17 25 26 25 26 26 17 19 27 19 27 27 16 28 29 28 29 29 9 10 10 11 16 16 21 31 32 31 32 32 20 33 34 33 34 34 103.4934 108.1846 108.0752 107.589 107.5592 120.6384 112.4292 108.4991 114.93 105.4998 111.7136 118.9852 122.4698 110.6964 115.29 118.5104 125.9208 109.4176 109.7464 127.2833 106.2738 101.2947 100.9443 98.3967 112.4303 111.7626 106.8822 113.7686 112.7106 98.9398 113.1709 108.1041 115.2295 111.6245 109.2837 114.4906 108.3136 109.915 108.1788 108.8046 106.8531 109.3234 109.7381 108.7113 112.5068 108.7737 107.7035 114.9767 106.2276 110.142 107.0025 112.7088 105.0232 127.4272 128.4432 103.2772 125.5213 121.3967 113.0788 108.7453 109.3677 109.5046 110.2903 110.0853 108.8331 110.675 109.7339 110.0792 109.8456 109.9756 106.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 1 1 20 20 11 11 11 16 16 16 18 18 18 14 14 14 18 18 18 14 14 16 16 2 2 2 18 18 18 2 2 13 13 5 5 30 30 35 35 35 36 36 36 37 37 37 10 10 10 15 15 15 22 22 22 10 10 10 14 14 14 22 22 22 13 13 13 25 25 25 26 26 26 9 9 9 19 19 19 27 27 27 9 9 17 17 27 27 5 5 5 31 31 31 32 32 32 1 1 1 2 2 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 2 2 2 10 10 11 11 20 20 20 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 10 10 10 13 18 19 30 21 31 32 13 23 24 13 23 24 17 19 27 17 19 27 3 10 3 10 14 15 22 14 15 22 3 9 3 9 4 16 4 16 20 33 34 20 33 34 20 33 34 9 23 24 9 23 24 9 23 24 17 25 26 17 25 26 17 25 26 16 28 29 16 28 29 16 28 29 15 28 29 15 28 29 15 28 29 4 11 4 11 4 11 12 33 34 12 33 34 12 33 34 -166.0537 79.9972 -52.1828 -93.7583 119.9994 150.0135 -24.2836 -179.9955 -59.5005 59.6772 80.1771 -42.2804 -163.4691 -43.3467 -165.8042 73.0071 -57.9712 65.8623 -176.5809 62.1812 -173.9853 -56.4285 -166.8843 23.0476 67.5763 -102.4918 175.882 -71.8766 56.0405 -34.1946 78.0468 -154.0361 -13.1035 156.8249 -161.7972 8.1313 2.0541 -177.3063 175.8643 -3.4962 176.9252 -61.6845 55.142 60.6791 -177.9306 -61.1042 -61.1116 60.2787 177.1052 45.4537 166.4136 -68.1709 -71.1528 49.8072 175.2226 163.7818 -75.2582 50.1573 -55.1224 -175.9123 67.6821 51.7576 -69.0323 174.562 177.4626 56.6727 -59.7329 -29.3788 88.7556 -158.0219 91.4856 -150.3801 -37.1575 -152.7817 -34.6473 78.5752 28.9872 -88.7107 156.3409 -93.1997 149.1024 34.154 147.558 29.8601 -85.0882 -122.3773 57.0129 -0.4252 178.965 119.4391 -61.1708 179.2604 57.9361 -58.8954 59.3369 -61.9875 -178.8189 -60.7721 177.9035 61.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 37 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00353 0.00390 0.00433 0.00757 0.00913 0.01071 0.01324 0.01486 0.01768 0.01874 0.01964 0.02103 0.02430 0.03227 0.03469 0.03575 0.03714 0.04041 0.04263 0.04584 0.04796 0.05042 0.05175 0.05225 0.05611 0.05686 0.05805 0.06067 0.06112 0.06155 0.06848 0.06952 0.07895 0.08017 0.08113 0.08218 0.08317 0.08614 0.08860 0.09502 0.10966 0.11299 0.12309 0.13539 0.14152 0.14458 0.15704 0.15870 0.16181 0.16800 0.18053 0.18263 0.18401 0.18781 0.20104 0.21815 0.22607 0.23614 0.24610 0.25050 0.25161 0.25460 0.25807 0.26013 0.26368 0.26726 0.27311 0.27786 0.28058 0.29513 0.31105 0.31584 0.33220 0.33455 0.33805 0.33928 0.33977 0.33993 0.34027 0.34069 0.34116 0.34171 0.34254 0.34363 0.34560 0.34668 0.34993 0.36157 0.37810 0.41210 0.41908 0.44097 0.44573 0.45310 0.45638 0.47109 0.48329 0.50842 0.57098 0.65353 0.89683 0.92402 0.95356 0.95436 -3.50238833e-11 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 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 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 3.30672 2.78454 2.79183 2.78783 2.62656 2.29545 2.31282 2.63122 2.70987 2.82223 2.83151 2.74205 2.79815 2.61358 2.58237 1.91677 2.84184 1.93542 1.93660 1.93663 2.88423 2.90693 2.05921 2.05887 2.06470 2.92964 2.07102 2.06753 2.93519 2.90218 2.07278 2.06814 2.06379 2.88142 2.06862 2.07160 2.05939 2.05954 1.71174 1.81643 1.83016 2.02247 2.02330 2.00506 1.94128 1.92545 1.91502 1.81284 1.83843 2.08331 2.04342 1.92444 2.05646 1.99162 2.10688 1.93241 1.95750 1.95454 1.86791 1.86872 1.87816 1.68121 1.97474 1.91404 1.90157 2.00097 1.97308 1.77543 1.93792 1.89872 1.98625 1.95766 1.90367 1.95620 1.87052 1.92937 1.93537 1.90544 1.86471 1.97101 1.94182 1.84686 1.98806 1.88592 1.81673 2.00635 1.89329 1.93034 1.86961 1.89645 1.86151 2.18712 2.23168 1.86310 2.15475 2.14370 1.98454 1.81519 1.92091 1.92791 1.94076 1.94849 1.90912 1.93370 1.87024 1.87119 1.93371 1.94259 1.90994 3.09336 1.01041 -1.10174 -1.76301 2.12523 1.70706 -1.95215 -3.09238 -1.01202 1.09789 1.29688 -0.82246 -2.91757 -0.66142 -2.78076 1.40732 -0.97371 1.28735 -3.03337 0.96786 -3.05427 -1.09180 -2.93063 0.26198 1.33933 -1.75123 -3.08941 -1.10409 1.11639 -0.64834 1.33698 -2.72572 -0.36798 2.72087 -2.82678 0.26207 -0.29000 2.83086 -2.87848 0.24238 -3.13711 -1.02572 1.02322 1.06091 -3.11088 -1.06195 -1.05288 1.05852 3.10745 0.76632 2.85175 -1.25978 -1.27819 0.80724 2.97889 2.77432 -1.42343 0.74822 -0.90437 -3.03154 1.22567 0.94343 -1.18373 3.07347 -3.09345 1.06258 -0.96341 -0.58364 1.50828 -2.73907 1.50599 -2.68528 -0.64944 -2.72729 -0.63537 1.40047 0.59316 -1.51180 2.76650 -1.64403 2.53420 0.52931 2.62982 0.52486 -1.48002 -2.74474 0.41744 -0.49271 2.66947 1.55701 -1.56401 3.11457 1.04116 -1.08826 1.04781 -1.02560 3.12816 -1.08969 3.12009 0.99066 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.05921 2.05887 2.06470 2.92964 2.07102 2.06753 2.93519 2.90218 2.07278 2.06814 2.06379 2.88143 2.06862 2.07160 2.05939 2.05954 1.71174 1.81643 1.83016 2.02247 2.02330 2.00506 1.94128 1.92545 1.91502 1.81284 1.83843 2.08331 2.04342 1.92444 2.05645 1.99162 2.10688 1.93241 1.95750 1.95454 1.86791 1.86873 1.87815 1.68121 1.97474 1.91404 1.90157 2.00097 1.97309 1.77543 1.93792 1.89872 1.98625 1.95766 1.90367 1.95620 1.87052 1.92937 1.93537 1.90544 1.86471 1.97101 1.94182 1.84686 1.98806 1.88592 1.81673 2.00635 1.89329 1.93034 1.86961 1.89644 1.86151 2.18711 2.23168 1.86310 2.15475 2.14370 1.98453 1.81519 1.92091 1.92791 1.94076 1.94850 1.90912 1.93370 1.87024 1.87119 1.93371 1.94260 1.90994 3.09335 1.01040 -1.10176 -1.76300 2.12522 1.70707 -1.95215 -3.09238 -1.01203 1.09789 1.29688 -0.82246 -2.91757 -0.66142 -2.78076 1.40732 -0.97371 1.28734 -3.03337 0.96785 -3.05428 -1.09181 -2.93063 0.26199 1.33933 -1.75123 -3.08942 -1.10410 1.11638 -0.64834 1.33698 -2.72572 -0.36797 2.72088 -2.82678 0.26207 -0.29001 2.83086 -2.87848 0.24239 -3.13712 -1.02573 1.02321 1.06091 -3.11089 -1.06195 -1.05288 1.05851 3.10744 0.76632 2.85175 -1.25978 -1.27819 0.80724 2.97889 2.77432 -1.42344 0.74822 -0.90438 -3.03154 1.22566 0.94343 -1.18373 3.07347 -3.09345 1.06258 -0.96341 -0.58364 1.50827 -2.73906 1.50599 -2.68528 -0.64944 -2.72729 -0.63537 1.40047 0.59317 -1.51179 2.76651 -1.64402 2.53420 0.52932 2.62983 0.52487 -1.48001 -2.74473 0.41744 -0.49271 2.66946 1.55701 -1.56401 3.11457 1.04116 -1.08826 1.04781 -1.02560 3.12816 -1.08969 3.12008 0.99066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.402469e-11 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 1 1 1 1 2 3 4 5 5 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 20 20 20 21 21 2 6 7 8 10 18 19 11 20 14 16 18 13 18 19 30 21 35 36 37 14 15 22 23 24 17 25 26 17 19 27 28 29 21 31 32 33 34 1.7498 1.4735 1.4774 1.4753 1.3899 1.2147 1.2239 1.3924 1.434 1.4935 1.4984 1.451 1.4807 1.383 1.3665 1.0143 1.5038 1.0242 1.0248 1.0248 1.5263 1.5383 1.0897 1.0895 1.0926 1.5503 1.0959 1.0941 1.5532 1.5358 1.0969 1.0944 1.0921 1.5248 1.0947 1.0962 1.0898 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 6 6 7 1 11 14 14 16 2 2 13 5 5 19 21 21 21 35 35 36 10 10 10 14 14 15 9 9 9 13 13 23 13 13 13 17 17 25 9 9 9 17 17 19 15 15 15 16 16 28 3 3 9 4 4 11 5 5 5 21 21 31 12 12 12 20 20 33 1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 10 20 16 18 18 13 18 18 19 30 30 35 36 37 36 37 37 14 15 22 15 22 22 13 23 24 23 24 24 17 25 26 25 26 26 17 19 27 19 27 27 16 28 29 28 29 29 9 10 10 11 16 16 21 31 32 31 32 32 20 33 34 33 34 34 98.0755 104.074 104.8606 115.8789 115.9263 114.8817 111.2269 110.3204 109.7225 103.8683 105.3344 119.3649 117.0793 110.2623 117.8263 114.1115 120.7153 110.7191 112.1565 111.9868 107.0233 107.0699 107.6105 96.326 113.1445 109.6663 108.9522 114.647 113.0494 101.7247 111.0345 108.7886 113.8037 112.1655 109.0721 112.0819 107.1727 110.5449 110.8887 109.1735 106.84 112.9303 111.258 105.8174 113.9075 108.0554 104.0911 114.9552 108.4776 110.6001 107.1206 108.6583 106.6568 125.3125 127.8656 106.748 123.4583 122.825 113.7055 104.0028 110.0603 110.4613 111.1975 111.6404 109.3844 110.7926 107.1569 107.2115 110.7935 111.3025 109.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 7 8 1 1 20 20 11 11 11 16 16 16 18 18 18 14 14 14 18 18 18 14 14 16 16 2 2 2 18 18 18 2 2 13 13 5 5 30 30 35 35 35 36 36 36 37 37 37 10 10 10 15 15 15 22 22 22 10 10 10 14 14 14 22 22 22 13 13 13 25 25 25 26 26 26 9 9 9 19 19 19 27 27 27 9 9 17 17 27 27 5 5 5 31 31 31 32 32 1 1 1 2 2 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 2 2 2 10 10 11 11 20 20 20 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 10 10 10 13 18 19 30 21 31 32 13 23 24 13 23 24 17 19 27 17 19 27 3 10 3 10 14 15 22 14 15 22 3 9 3 9 4 16 4 16 20 33 34 20 33 34 20 33 34 9 23 24 9 23 24 9 23 24 17 25 26 17 25 26 17 25 26 16 28 29 16 28 29 16 28 29 15 28 29 15 28 29 15 28 29 4 11 4 11 4 11 12 33 34 12 33 34 12 33 177.2366 57.8923 -63.1251 -101.0132 121.7664 97.8076 -111.8497 -177.1802 -57.9847 62.9047 74.3057 -47.1235 -167.1643 -37.8964 -159.3256 80.6335 -55.7894 73.7597 -173.7991 55.454 -174.9969 -62.5556 -167.913 15.0106 76.7381 -100.3383 -177.0104 -63.2597 63.9646 -37.1474 76.6033 -156.1724 -21.0836 155.8943 -161.9625 15.0154 -16.6158 162.1966 -164.9249 13.8874 -179.7431 -58.7692 58.6261 60.7858 -178.2403 -60.845 -60.3254 60.6485 178.0438 43.907 163.3932 -72.1802 -73.2348 46.2514 170.6779 158.9571 -81.5567 42.8698 -51.8168 -173.6942 70.2255 54.0548 -67.8226 176.0971 -177.2414 60.8812 -55.1991 -33.4402 86.4178 -156.9369 86.2867 -153.8553 -37.21 -156.2621 -36.4041 80.2412 33.9858 -86.6197 158.509 -94.1957 145.1987 30.3274 150.6779 30.0723 -84.799 -157.2618 23.9173 -28.23 152.9491 89.2098 -89.6111 178.4518 59.6542 -62.3527 60.0349 -58.7627 179.2304 -62.4347 178.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1838999999999 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-0.56145 -0.54685 -0.53090 -0.52160 -0.50194 -0.49907 -0.49345 -0.48854 -0.47451 -0.46310 -0.45692 -0.45097 -0.44509 -0.43721 -0.42906 -0.41902 -0.41619 -0.41061 -0.40567 -0.39960 -0.39306 -0.38236 -0.37207 -0.35099 -0.34088 -0.33572 -0.33153 -0.33011 -0.32978 -0.30991 -0.29329 -0.28643 -0.27890 -0.27354 -0.27067 -0.26271 -0.25255 -0.24130 -0.00491 0.01058 0.01495 0.05200 0.06054 0.08373 0.08586 0.08972 0.09758 0.10609 0.11444 0.12050 0.12426 0.12983 0.13649 0.14047 0.14387 0.15002 0.15177 0.15362 0.15837 0.16921 0.17216 0.17971 0.18897 0.19710 0.20090 0.20712 0.21374 0.21979 0.23482 0.24375 0.26125 0.27137 0.27753 0.28763 0.32037 0.33842 0.35685 0.37292 0.37695 0.40302 0.41632 0.42426 0.47264 0.48913 0.49635 0.50768 0.51235 0.52018 0.52944 0.54638 0.54949 0.55908 0.57748 0.58905 0.60305 0.60442 0.61374 0.61447 0.62497 0.63098 0.63638 0.64224 0.65987 0.66306 0.66688 0.67412 0.67992 0.69110 0.71078 0.72107 0.72765 0.75401 0.76018 0.76971 0.77707 0.78053 0.78466 0.78693 0.79360 0.80249 0.80491 0.81522 0.82250 0.82871 0.83476 0.84726 0.84861 0.85743 0.86699 0.87814 0.88513 0.88994 0.89840 0.91678 0.92255 0.93046 0.93215 0.94369 0.94711 0.96315 0.97417 0.98125 0.99732 1.00337 1.01719 1.03857 1.03910 1.04386 1.04793 1.05631 1.06063 1.06855 1.07692 1.07817 1.10651 1.11096 1.12102 1.14379 1.16356 1.18206 1.18442 1.20022 1.21135 1.22859 1.23120 1.24733 1.25145 1.26983 1.28039 1.31254 1.32578 1.34507 1.35498 1.37885 1.39808 1.42164 1.43381 1.45162 1.46562 1.46798 1.48942 1.51494 1.53999 1.56714 1.57234 1.58172 1.60057 1.61568 1.63837 1.66939 1.68214 1.68710 1.69737 1.72153 1.73092 1.74581 1.75340 1.75897 1.76574 1.77416 1.77902 1.78223 1.79117 1.80414 1.80977 1.81185 1.81249 1.83072 1.83190 1.83365 1.83683 1.83949 1.84637 1.85817 1.86601 1.87022 1.88236 1.89654 1.90496 1.91385 1.91552 1.93602 1.94553 1.96094 1.97000 1.97754 1.98401 1.99354 1.99957 2.01233 2.02498 2.02973 2.04003 2.05074 2.05940 2.08103 2.09520 2.10659 2.11231 2.12183 2.12597 2.13078 2.13953 2.15367 2.15894 2.17382 2.20027 2.20727 2.22105 2.23186 2.24253 2.24665 2.25541 2.28034 2.29628 2.30538 2.31485 2.32229 2.33276 2.34635 2.35614 2.37053 2.37927 2.40104 2.40282 2.42472 2.43028 2.46169 2.46620 2.47799 2.48923 2.50538 2.53594 2.54690 2.55829 2.56726 2.57871 2.60091 2.61364 2.62300 2.64704 2.65543 2.68314 2.68783 2.70069 2.70572 2.72546 2.74684 2.74728 2.75939 2.77686 2.78904 2.79502 2.79734 2.80291 2.82247 2.82470 2.83137 2.84966 2.86423 2.87629 2.88575 2.89084 2.90308 2.91656 2.93361 2.95895 2.96862 2.98620 3.01705 3.07004 3.07592 3.09856 3.13608 3.17333 3.19300 3.22195 3.26606 3.26803 3.28407 3.30146 3.33482 3.38772 3.39334 3.42374 3.43018 3.45278 3.47964 3.49576 3.50715 3.51800 3.69572 3.79780 3.91045 3.92245 3.99658 4.04992 4.11152 4.12032 4.16146 4.17027 4.22294 4.34209 4.35207 4.41737 4.49380 4.56259 4.61034 4.66666 4.76616 4.77489 4.82875 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 S O O O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 1.200563 -0.478378 -0.543811 -0.543935 -0.405851 -0.591040 -0.603212 -0.595131 -0.517590 -0.200328 -0.271110 -0.523999 0.039177 -0.074259 -0.174691 -0.032645 -0.218362 0.721425 0.588785 0.085902 -0.133717 0.135019 0.136773 0.142357 0.123960 0.124193 0.171468 0.126076 0.131939 0.315927 0.147670 0.145529 0.203446 0.202943 0.392373 0.386253 0.386278 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 54.3648 8.3097 -9.4163 55.7965 -28.4162 -120.5479 -131.4416 67.4284 -29.2982 -8.1015 65.0524 -27.0793 -37.9730 67.4284 -29.2982 -8.1015 2239.2481 34.2873 -77.6726 143.6438 353.6848 -281.6574 139.9000 7.6711 -24.7674 -58.6478 -2189.1458 -865.3460 -855.7242 2398.1760 -1691.4662 105.9492 -16.5947 20.2198 16.3753 -1404.4158 -1607.4891 -268.4202 -385.2941 -62.3028 60.0619 0 -1496.237298 4.87E-9 2.732E-6 48.3648402,-20.1328146,-28.2320256,50.1313336,-21.7824837,-6.02324 C01 [X(C9H16N4O7S1)] 21.3887516 3.2692787 -3.7046714 0.000000711 0.000003265 -0.000001017 -0.000000511 0.000004482 0.000002163 -0.000000172 0.000007503 0.000001093 -0.000000756 -0.000000877 0.000003731 -0.000000748 0.000000128 -0.000000474 -0.000000752 0.000004954 0.000001405 0.000000491 0.000001463 -0.000002128 0.000000770 0.000006901 -0.000002268 0.000001059 0.000002822 -0.000000285 0.000000397 0.000001809 -0.000000063 0.000000635 0.000001387 -0.000000839 0.000000990 -0.000007171 -0.000002643 -0.000000118 -0.000000274 0.000000180 0.000000872 0.000000546 -0.000001540 -0.000000957 -0.000001590 0.000003203 -0.000000893 0.000002996 0.000002263 -0.000001648 0.000000296 0.000004302 -0.000000955 0.000004867 -0.000000422 -0.000001343 0.000000537 0.000002298 0.000000362 -0.000001786 -0.000002186 0.000001259 -0.000002565 -0.000002468 0.000000272 -0.000001540 -0.000000869 0.000000658 -0.000001711 -0.000001632 0.000001334 0.000000615 -0.000003913 -0.000000930 -0.000003674 0.000002789 -0.000001422 -0.000001621 0.000004361 -0.000001099 0.000004510 0.000003601 -0.000001741 0.000002604 0.000005661 -0.000001812 -0.000000395 0.000006243 0.000000715 0.000002607 -0.000001782 0.000000513 -0.000004566 -0.000000716 0.000001211 -0.000002644 -0.000004065 -0.000000535 -0.000003098 0.000000123 0.000001294 -0.000001342 -0.000003258 0.000000808 -0.000005965 -0.000003046 0.000001427 -0.000006198 -0.000005568 0.000000613 -0.000007274 -0.000002237 308.1838999999999 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;9;10;11;12;2;3;4;5;6;7;8;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7294,.4148,-.0623;-3.3614,-.6498,.1767;-1.7146,-.366,2.4282;2.8066,-1.7946,-.107;4.0564,.3737,.9553;-5.7879,-.61,-.0836;-4.4476,1.0778,-1.3521;-4.7216,1.3099,1.1104;-.0164,.2555,.8956;-2.1659,.0593,.1774;2.6719,.2753,.8452;6.8523,1.5309,-1.1552;-1.322,.0608,-1.0393;-.1789,.8828,-.4499;-.7937,-1.3354,-1.4105;.6532,-1.0775,.7546;-.0975,-2.0324,-.2135;-1.3759,-.0396,1.3082;2.1476,-.9193,.4383;4.6073,.9831,-.2201;6.1128,.9531,.0198;-1.8564,.5458,-1.8557;.7459,.8241,-1.023;-.4512,1.9326,-.3182;-.0969,-1.206,-2.2465;-1.6081,-1.9704,-1.772;.6381,-1.527,1.7551;-.8588,-2.5542,.3747;.602,-2.7934,-.5658;2.1617,.8735,1.4861;4.3362,.4013,-1.1069;4.2358,2.0086,-.3301;6.4637,-.0706,.1487;6.3861,1.5429,.8946;7.8635,1.5064,-.9947;6.5996,2.509,-1.3279;6.6717,1.0072,-2.0174; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1838999999999 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;9;10;11;12;2;3;4;5;6;7;8;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7294,.4148,-.0623;-3.3614,-.6498,.1767;-1.7146,-.366,2.4282;2.8066,-1.7946,-.107;4.0564,.3737,.9553;-5.7879,-.61,-.0836;-4.4476,1.0778,-1.3521;-4.7216,1.3099,1.1104;-.0164,.2555,.8956;-2.1659,.0593,.1774;2.6719,.2753,.8452;6.8523,1.5309,-1.1552;-1.322,.0608,-1.0393;-.1789,.8828,-.4499;-.7937,-1.3354,-1.4105;.6532,-1.0775,.7546;-.0975,-2.0324,-.2135;-1.3759,-.0396,1.3082;2.1476,-.9193,.4383;4.6073,.9831,-.2201;6.1128,.9531,.0198;-1.8564,.5458,-1.8557;.7459,.8241,-1.023;-.4512,1.9326,-.3182;-.0969,-1.206,-2.2465;-1.608,-1.9704,-1.772;.6381,-1.527,1.7551;-.8588,-2.5542,.3747;.602,-2.7934,-.5658;2.1617,.8735,1.4861;4.3362,.4013,-1.1069;4.2358,2.0086,-.3301;6.4637,-.0706,.1487;6.3861,1.5429,.8946;7.8635,1.5064,-.9947;6.5996,2.509,-1.3279;6.6717,1.0072,-2.0174; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 5 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 20 20 20 21 21 2 6 7 8 10 18 19 11 20 14 16 18 13 18 19 30 21 35 36 37 14 15 22 23 24 17 25 26 17 19 27 28 29 21 31 32 33 34 1.7498 1.4735 1.4774 1.4753 1.3899 1.2147 1.2239 1.3924 1.434 1.4935 1.4984 1.451 1.4807 1.383 1.3665 1.0143 1.5038 1.0242 1.0248 1.0248 1.5263 1.5383 1.0897 1.0895 1.0926 1.5503 1.0959 1.0941 1.5532 1.5358 1.0969 1.0944 1.0921 1.5248 1.0947 1.0962 1.0898 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 6 6 7 1 11 14 14 16 2 2 13 5 5 19 21 21 21 35 35 36 10 10 10 14 14 15 9 9 9 13 13 23 13 13 13 17 17 25 9 9 9 17 17 19 15 15 15 16 16 28 3 3 9 4 4 11 5 5 5 21 21 31 12 12 12 20 20 33 1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 10 20 16 18 18 13 18 18 19 30 30 35 36 37 36 37 37 14 15 22 15 22 22 13 23 24 23 24 24 17 25 26 25 26 26 17 19 27 19 27 27 16 28 29 28 29 29 9 10 10 11 16 16 21 31 32 31 32 32 20 33 34 33 34 34 98.0755 104.074 104.8606 115.8789 115.9263 114.8817 111.2269 110.3204 109.7225 103.8683 105.3344 119.3649 117.0793 110.2623 117.8263 114.1115 120.7153 110.7191 112.1565 111.9868 107.0233 107.0699 107.6105 96.326 113.1445 109.6663 108.9522 114.647 113.0494 101.7247 111.0345 108.7886 113.8037 112.1655 109.0721 112.0819 107.1727 110.5449 110.8887 109.1735 106.84 112.9303 111.258 105.8174 113.9075 108.0554 104.0911 114.9552 108.4776 110.6001 107.1206 108.6583 106.6568 125.3125 127.8656 106.748 123.4583 122.825 113.7055 104.0028 110.0603 110.4613 111.1975 111.6404 109.3844 110.7926 107.1569 107.2115 110.7935 111.3025 109.4313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 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 6 7 8 1 1 20 20 11 11 11 16 16 16 18 18 18 14 14 14 18 18 18 14 14 16 16 2 2 2 18 18 18 2 2 13 13 5 5 30 30 35 35 35 36 36 36 37 37 37 10 10 10 15 15 15 22 22 22 10 10 10 14 14 14 22 22 22 13 13 13 25 25 25 26 26 26 9 9 9 19 19 19 27 27 27 9 9 17 17 27 27 5 5 5 31 31 31 32 32 32 1 1 1 2 2 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 2 2 2 10 10 11 11 20 20 20 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 10 10 10 13 18 19 30 21 31 32 13 23 24 13 23 24 17 19 27 17 19 27 3 10 3 10 14 15 22 14 15 22 3 9 3 9 4 16 4 16 20 33 34 20 33 34 20 33 34 9 23 24 9 23 24 9 23 24 17 25 26 17 25 26 17 25 26 16 28 29 16 28 29 16 28 29 15 28 29 15 28 29 15 28 29 4 11 4 11 4 11 12 33 34 12 33 34 12 33 34 177.2366 57.8923 -63.1251 -101.0132 121.7664 97.8076 -111.8497 -177.1802 -57.9847 62.9047 74.3057 -47.1235 -167.1643 -37.8964 -159.3256 80.6335 -55.7894 73.7597 -173.7991 55.454 -174.9969 -62.5556 -167.913 15.0106 76.7381 -100.3383 -177.0104 -63.2597 63.9646 -37.1474 76.6033 -156.1724 -21.0836 155.8943 -161.9625 15.0154 -16.6158 162.1966 -164.9249 13.8874 -179.7431 -58.7692 58.6261 60.7858 -178.2403 -60.845 -60.3254 60.6485 178.0438 43.907 163.3932 -72.1802 -73.2348 46.2514 170.6779 158.9571 -81.5567 42.8698 -51.8168 -173.6942 70.2255 54.0548 -67.8226 176.0971 -177.2414 60.8812 -55.1991 -33.4402 86.4178 -156.9369 86.2867 -153.8553 -37.21 -156.2621 -36.4041 80.2412 33.9858 -86.6197 158.509 -94.1957 145.1987 30.3274 150.6779 30.0723 -84.799 -157.2618 23.9173 -28.23 152.9491 89.2098 -89.6111 178.4518 59.6542 -62.3527 60.0349 -58.7627 179.2304 -62.4347 178.7677 56.7607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00236 0.00262 0.00287 0.00414 0.00581 0.00669 0.00749 0.00875 0.01109 0.01328 0.01452 0.01872 0.01982 0.02358 0.03112 0.03186 0.03296 0.03879 0.03974 0.04001 0.04073 0.04117 0.04387 0.04495 0.04666 0.04748 0.04813 0.04972 0.05102 0.05308 0.05756 0.06155 0.06662 0.06789 0.07182 0.07246 0.07408 0.07680 0.08268 0.08958 0.09579 0.10131 0.10231 0.11286 0.11756 0.12905 0.13062 0.13518 0.13846 0.14232 0.14874 0.15550 0.16304 0.18897 0.18920 0.19854 0.19980 0.20616 0.21398 0.21672 0.22006 0.22586 0.23539 0.23744 0.24045 0.24167 0.24326 0.25334 0.25625 0.26604 0.26889 0.27535 0.28038 0.28547 0.28963 0.31098 0.31359 0.32339 0.33191 0.33305 0.33317 0.33631 0.34081 0.34223 0.34621 0.34882 0.35054 0.35077 0.35192 0.35564 0.36049 0.36227 0.40698 0.42767 0.43275 0.43317 0.43867 0.45094 0.46054 0.48335 0.54220 0.55940 0.58752 0.82620 0.84684 Angle between quadratic step and forces= 69.99 degrees. 1 2 0.00002574 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.30672 2.78454 2.79183 2.78783 2.62656 2.29545 2.31282 2.63122 2.70987 2.82223 2.83151 2.74205 2.79815 2.61358 2.58237 1.91677 2.84184 1.93542 1.93660 1.93663 2.88423 2.90693 2.05921 2.05887 2.06470 2.92964 2.07102 2.06753 2.93519 2.90218 2.07278 2.06814 2.06379 2.88142 2.06862 2.07160 2.05939 2.05954 1.71174 1.81643 1.83016 2.02247 2.02330 2.00506 1.94128 1.92545 1.91502 1.81284 1.83843 2.08331 2.04342 1.92444 2.05646 1.99162 2.10688 1.93241 1.95750 1.95454 1.86791 1.86872 1.87816 1.68121 1.97474 1.91404 1.90157 2.00097 1.97308 1.77543 1.93792 1.89872 1.98625 1.95766 1.90367 1.95620 1.87052 1.92937 1.93537 1.90544 1.86471 1.97101 1.94182 1.84686 1.98806 1.88592 1.81673 2.00635 1.89329 1.93034 1.86961 1.89645 1.86151 2.18712 2.23168 1.86310 2.15475 2.14370 1.98454 1.81519 1.92091 1.92791 1.94076 1.94849 1.90912 1.93370 1.87024 1.87119 1.93371 1.94259 1.90994 3.09336 1.01041 -1.10174 -1.76301 2.12523 1.70706 -1.95215 -3.09238 -1.01202 1.09789 1.29688 -0.82246 -2.91757 -0.66142 -2.78076 1.40732 -0.97371 1.28735 -3.03337 0.96786 -3.05427 -1.09180 -2.93063 0.26198 1.33933 -1.75123 -3.08941 -1.10409 1.11639 -0.64834 1.33698 -2.72572 -0.36798 2.72087 -2.82678 0.26207 -0.29000 2.83086 -2.87848 0.24238 -3.13711 -1.02572 1.02322 1.06091 -3.11088 -1.06195 -1.05288 1.05852 3.10745 0.76632 2.85175 -1.25978 -1.27819 0.80724 2.97889 2.77432 -1.42343 0.74822 -0.90437 -3.03154 1.22567 0.94343 -1.18373 3.07347 -3.09345 1.06258 -0.96341 -0.58364 1.50828 -2.73907 1.50599 -2.68528 -0.64944 -2.72729 -0.63537 1.40047 0.59316 -1.51180 2.76650 -1.64403 2.53420 0.52931 2.62982 0.52486 -1.48002 -2.74474 0.41744 -0.49271 2.66947 1.55701 -1.56401 3.11457 1.04116 -1.08826 1.04781 -1.02560 3.12816 -1.08969 3.12009 0.99066 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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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 -0.00004 -0.00005 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00004 -0.00005 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 3.30672 2.78454 2.79183 2.78784 2.62655 2.29545 2.31282 2.63122 2.70987 2.82223 2.83151 2.74206 2.79815 2.61358 2.58237 1.91677 2.84184 1.93542 1.93660 1.93663 2.88423 2.90693 2.05921 2.05887 2.06470 2.92964 2.07102 2.06753 2.93519 2.90218 2.07278 2.06814 2.06379 2.88143 2.06862 2.07160 2.05939 2.05954 1.71174 1.81644 1.83016 2.02247 2.02330 2.00506 1.94128 1.92545 1.91502 1.81284 1.83843 2.08332 2.04343 1.92445 2.05645 1.99162 2.10688 1.93241 1.95750 1.95454 1.86791 1.86873 1.87815 1.68121 1.97474 1.91404 1.90158 2.00097 1.97309 1.77543 1.93792 1.89872 1.98625 1.95766 1.90367 1.95620 1.87052 1.92937 1.93537 1.90544 1.86471 1.97101 1.94181 1.84686 1.98806 1.88592 1.81673 2.00635 1.89329 1.93034 1.86961 1.89644 1.86151 2.18711 2.23168 1.86310 2.15475 2.14370 1.98453 1.81519 1.92091 1.92791 1.94076 1.94850 1.90912 1.93370 1.87024 1.87119 1.93371 1.94260 1.90994 3.09332 1.01037 -1.10179 -1.76300 2.12520 1.70707 -1.95216 -3.09237 -1.01203 1.09789 1.29688 -0.82246 -2.91757 -0.66142 -2.78076 1.40732 -0.97371 1.28734 -3.03337 0.96785 -3.05428 -1.09181 -2.93063 0.26199 1.33934 -1.75123 -3.08945 -1.10412 1.11636 -0.64834 1.33699 -2.72572 -0.36795 2.72090 -2.82679 0.26206 -0.29001 2.83086 -2.87848 0.24239 -3.13714 -1.02575 1.02318 1.06088 -3.11092 -1.06198 -1.05290 1.05848 3.10742 0.76632 2.85174 -1.25979 -1.27819 0.80724 2.97889 2.77432 -1.42344 0.74821 -0.90437 -3.03153 1.22567 0.94343 -1.18373 3.07347 -3.09344 1.06258 -0.96340 -0.58364 1.50827 -2.73906 1.50599 -2.68528 -0.64944 -2.72729 -0.63537 1.40048 0.59317 -1.51179 2.76651 -1.64402 2.53420 0.52932 2.62983 0.52487 -1.48002 -2.74473 0.41744 -0.49270 2.66947 1.55702 -1.56400 3.11457 1.04117 -1.08826 1.04781 -1.02560 3.12817 -1.08969 3.12009 0.99067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000157 0.000026 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.040118e-11 6-31G(d,p) (6D, 7F) 37 37 37 1.00e+00 60 F 0.000000 1.749840 0.000000 3.987597 2.803863 0.000000 7.853325 6.279746 5.376754 0.000000 8.844586 7.528412 6.001711 2.718836 0.000000 1.473517 2.440822 4.791745 8.675860 9.947761 0.000000 1.477374 2.549876 4.883108 7.900964 8.839593 2.500845 0.000000 1.475259 2.561729 3.686091 8.233742 8.829160 2.499698 2.488587 0.000000 4.811955 3.539105 2.370368 3.630152 4.074957 5.917653 5.036301 4.826672 0.000000 2.599032 1.389915 2.334676 5.314532 6.278654 3.692551 2.929644 2.994335 2.274844 0.000000 7.457966 6.140248 4.707189 2.282436 1.392380 8.556565 7.493980 7.470228 2.688819 4.888464 0.000000 11.686505 10.528435 9.477847 5.340910 3.689217 12.864948 11.310694 11.795626 7.280893 9.234152 4.801491 0.000000 3.562329 2.478471 3.515617 4.621383 5.744820 4.616101 3.301787 4.211754 2.342288 1.480718 4.421327 8.306180 0.000000 4.590884 3.587438 3.493025 4.024821 4.491251 5.815856 4.367410 4.822207 1.493458 2.240548 3.189557 7.096088 1.526269 0.000000 4.513325 3.095481 4.064878 3.856495 5.660538 5.218155 4.379237 5.364766 2.907504 2.519801 4.437686 8.169589 1.538282 2.494166 0.000000 5.644964 4.078377 2.985460 2.427814 3.705185 6.512196 5.924655 5.891863 1.498370 3.093978 2.431763 6.991475 2.900871 2.446601 2.616842 0.000000 5.240727 3.565975 3.517076 2.915831 4.940685 5.866911 5.467433 5.857063 2.543845 2.967487 3.757094 7.866639 2.561793 2.925833 1.550300 1.553234 0.000000 3.651113 2.365344 1.214700 4.751457 5.459398 4.661411 4.214467 3.613061 1.451032 1.383048 4.086287 8.731413 2.350277 2.318352 3.067484 2.345323 2.814373 0.000000 7.023049 5.521770 4.379747 1.223894 2.362730 7.958717 7.119776 7.253084 2.504463 4.430851 1.366532 5.538647 3.896401 3.073903 3.498974 1.535766 2.589311 3.734380 0.000000 9.355272 8.143919 6.985647 3.312227 1.434002 10.517490 9.125911 9.428987 4.811745 6.847491 2.319882 2.492886 6.056215 4.792740 5.996952 4.564151 5.588250 6.259402 3.178440 0.000000 10.855816 9.610073 8.295025 4.300786 2.332270 12.003389 10.649899 10.895000 6.230623 8.328327 3.602870 1.503836 7.562631 6.309569 7.415053 5.871200 6.894612 7.663258 4.404934 1.524784 0.000000 3.389296 2.797324 4.382159 5.502701 6.549290 4.464643 2.692748 4.194178 3.322664 2.113286 5.279596 8.792209 1.089687 2.214514 2.205972 3.968265 3.526705 3.253354 4.841649 6.681810 8.197099 0.000000 5.573950 4.525614 4.402337 3.455889 3.882759 6.755005 5.210128 5.889068 2.141376 3.241069 2.738768 6.148568 2.204270 1.089505 2.680268 2.604713 3.086420 3.268400 2.671979 3.947196 5.468792 2.746473 0.000000 4.546599 3.922085 3.797672 4.954874 4.936700 5.916103 4.215539 4.545873 2.115483 2.587511 3.722145 7.362282 2.186680 1.092593 3.462687 3.381062 3.982119 2.718471 3.931900 5.147834 6.645328 2.502367 1.777278 0.000000 5.371869 4.103356 5.017439 3.654382 5.476956 6.117252 4.994386 6.243864 3.466335 3.428798 4.406738 7.548065 2.136093 2.756291 1.095934 3.096112 2.194559 3.953736 3.511180 5.570300 6.954046 2.513402 2.515650 3.700618 0.000000 4.284251 2.935205 4.497447 4.721497 6.709615 4.708810 4.186964 5.363076 3.821569 2.868937 5.496437 9.176968 2.178218 3.454097 1.094092 3.506319 2.171315 3.642747 4.482795 7.054220 8.448013 2.529760 3.729754 4.322622 1.758647 0.000000 5.990194 4.388174 2.708460 2.870856 3.992140 6.746482 6.504126 6.098299 2.084271 3.587163 2.865693 7.512453 3.764483 3.366931 3.479624 1.096869 2.161418 2.543184 2.093310 5.094748 6.255743 4.853537 3.640964 4.177792 4.081153 4.205015 0.000000 4.897646 3.150962 3.120507 3.774195 5.750582 5.318468 5.390043 5.513028 2.979207 2.928780 4.548983 8.859454 3.008697 3.599305 2.162552 2.147349 1.094412 2.731671 3.422830 6.537940 7.812199 3.947121 3.992654 4.558275 3.044420 2.347428 2.280684 0.000000 6.242563 4.566675 4.496971 2.463438 4.927207 6.769870 6.411183 6.927298 3.437201 4.043719 3.961371 7.623237 3.474591 3.759996 2.188046 2.165782 1.092110 3.873934 2.628622 5.515807 6.689426 4.342604 3.649127 4.848326 2.415211 2.648914 2.644188 1.753748 0.000000 7.077753 5.877017 4.177246 3.173795 2.030133 8.237810 7.195861 6.907361 2.339809 4.593931 1.014310 5.423098 4.378790 3.037523 4.690852 2.572403 4.054241 3.657862 2.076580 2.983952 4.215119 5.236475 2.881378 3.347350 4.833002 5.737077 2.855900 4.701939 4.482132 0.000000 9.125519 7.874289 7.049584 2.856831 2.081232 10.225824 8.813214 9.369374 4.793350 6.636534 2.568378 2.758458 5.668765 4.587903 5.424408 4.383709 5.136045 6.217279 2.986864 1.094664 2.174929 6.239396 3.616040 5.087834 4.851264 6.434381 5.058173 6.157773 4.944041 3.416811 0.000000 9.109664 8.064787 6.975194 4.068982 2.087388 10.363064 8.792778 9.099376 4.759924 6.711149 2.613737 2.784753 5.931720 4.557541 6.135591 4.851384 5.926273 6.194361 3.677396 1.096244 2.181646 6.448478 3.750011 4.687680 5.725271 7.215390 5.458170 6.875379 6.026565 2.981383 1.787911 0.000000 11.205565 9.842162 8.495132 4.051163 2.577412 12.265710 11.073766 11.311138 6.531159 8.630661 3.870761 2.101439 7.876872 6.737282 7.530014 5.928210 6.857822 7.924924 4.408255 2.166195 1.089785 8.580352 5.904785 7.214384 7.075886 8.511854 6.216074 7.735559 6.502627 4.602942 2.515069 3.084738 0.000000 11.213488 10.016833 8.462668 4.995509 2.607359 12.401602 11.074047 11.112286 6.530678 8.709383 3.924920 2.102204 8.084000 6.733709 8.071454 6.305010 7.486541 7.932472 4.922949 2.172602 1.089860 8.746354 6.000508 6.955043 7.710586 9.130221 6.573019 8.339418 7.375147 4.317825 3.084058 2.518068 1.779234 0.000000 12.674407 11.489925 10.342169 6.103784 4.424830 13.844510 12.323757 12.761457 8.199423 10.200832 5.643911 1.024180 9.298597 8.084868 9.121167 7.856555 8.747048 9.646717 6.372457 3.387699 2.097682 9.805161 7.150270 8.353085 8.502493 10.119389 8.304747 9.718123 8.449943 6.250187 3.698056 3.722091 2.398622 2.398606 0.000000 11.590197 10.557582 9.565493 5.864998 4.029913 12.834619 11.139576 11.642729 7.334418 9.225043 5.013886 1.024804 8.296248 7.025884 8.333498 7.249838 8.168083 8.777965 5.890037 2.743145 2.115228 8.696980 6.098991 7.146046 7.712886 9.360956 7.831566 9.174020 8.041633 5.503452 3.100662 2.614104 2.975384 2.432787 1.647337 0.000000 11.582689 10.403032 9.590568 5.141885 4.009773 12.712153 11.139481 11.818780 7.333639 9.155337 4.972883 1.024818 8.108740 7.028753 7.847884 6.946502 7.636530 8.770399 5.496326 2.737304 2.113238 8.542192 6.011494 7.381094 7.125024 8.802349 7.553744 8.666901 7.307130 5.712505 2.578969 3.127870 2.428359 2.974630 1.647845 1.654075 0.000000 0.8247217 0.1071474 0.1059024 1 -1496.23729804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 1.14D+02 2.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 2.64D+01 7.91D-01. 111 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 3.30D-01 7.20D-02. 111 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 2.08D-03 5.53D-03. 111 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 8.73D-06 3.14D-04. 83 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 1.06D-08 1.08D-05. 23 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 9.69D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 8.31D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 664 with 114 vectors. Isotropic polarizability for W= 0.000000 195.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18868.500S 2021-10-11T23:10:23.000 -19.12325 -19.12297 -19.12289 -14.48653 -14.41832 -14.41409 -14.36168 -10.32045 -10.30655 -10.27455 -10.26723 -10.24526 -10.23447 -10.22517 -10.19433 -10.19348 -8.13327 -6.09952 -6.09710 -6.09704 -1.13456 -1.12029 -1.08411 -1.04196 -1.03884 -1.02913 -0.97532 -0.97277 -0.97107 -0.89237 -0.85631 -0.79770 -0.78349 -0.76071 -0.69351 -0.66779 -0.65170 -0.62391 -0.62026 -0.61066 -0.59664 -0.58851 -0.56145 -0.54685 -0.53090 -0.52161 -0.50194 -0.49907 -0.49345 -0.48854 -0.47451 -0.46310 -0.45692 -0.45097 -0.44509 -0.43721 -0.42906 -0.41902 -0.41619 -0.41061 -0.40567 -0.39960 -0.39306 -0.38236 -0.37207 -0.35099 -0.34088 -0.33572 -0.33153 -0.33011 -0.32978 -0.30991 -0.29329 -0.28643 -0.27890 -0.27354 -0.27067 -0.26271 -0.25255 -0.24130 -0.00491 0.01058 0.01495 0.05200 0.06054 0.08373 0.08586 0.08972 0.09758 0.10609 0.11444 0.12050 0.12426 0.12983 0.13649 0.14047 0.14387 0.15002 0.15177 0.15362 0.15837 0.16921 0.17216 0.17971 0.18897 0.19710 0.20090 0.20712 0.21374 0.21979 0.23482 0.24375 0.26125 0.27137 0.27753 0.28763 0.32037 0.33842 0.35685 0.37292 0.37695 0.40302 0.41632 0.42426 0.47264 0.48913 0.49635 0.50768 0.51235 0.52018 0.52944 0.54638 0.54949 0.55908 0.57748 0.58905 0.60305 0.60442 0.61374 0.61447 0.62497 0.63098 0.63638 0.64224 0.65987 0.66306 0.66688 0.67412 0.67992 0.69110 0.71078 0.72107 0.72765 0.75401 0.76018 0.76971 0.77707 0.78053 0.78466 0.78693 0.79360 0.80249 0.80491 0.81522 0.82250 0.82871 0.83476 0.84726 0.84861 0.85743 0.86699 0.87814 0.88513 0.88994 0.89840 0.91678 0.92255 0.93046 0.93215 0.94369 0.94711 0.96315 0.97417 0.98125 0.99732 1.00337 1.01719 1.03857 1.03910 1.04386 1.04793 1.05631 1.06063 1.06855 1.07692 1.07817 1.10651 1.11096 1.12102 1.14379 1.16356 1.18206 1.18442 1.20022 1.21135 1.22859 1.23120 1.24733 1.25145 1.26983 1.28039 1.31254 1.32578 1.34507 1.35498 1.37885 1.39808 1.42164 1.43381 1.45162 1.46562 1.46798 1.48942 1.51494 1.53999 1.56714 1.57234 1.58172 1.60057 1.61568 1.63837 1.66939 1.68214 1.68710 1.69737 1.72153 1.73092 1.74581 1.75340 1.75897 1.76574 1.77416 1.77902 1.78223 1.79117 1.80414 1.80977 1.81185 1.81249 1.83072 1.83190 1.83365 1.83683 1.83949 1.84637 1.85817 1.86601 1.87022 1.88236 1.89654 1.90496 1.91385 1.91552 1.93602 1.94553 1.96094 1.97000 1.97754 1.98401 1.99354 1.99957 2.01233 2.02498 2.02973 2.04003 2.05074 2.05940 2.08103 2.09520 2.10659 2.11231 2.12183 2.12597 2.13078 2.13953 2.15367 2.15894 2.17382 2.20027 2.20727 2.22105 2.23186 2.24253 2.24665 2.25541 2.28034 2.29628 2.30538 2.31485 2.32229 2.33276 2.34635 2.35614 2.37053 2.37927 2.40104 2.40282 2.42472 2.43028 2.46169 2.46620 2.47799 2.48923 2.50538 2.53594 2.54690 2.55829 2.56726 2.57871 2.60091 2.61364 2.62300 2.64704 2.65543 2.68314 2.68783 2.70069 2.70572 2.72546 2.74684 2.74728 2.75939 2.77686 2.78904 2.79502 2.79734 2.80291 2.82247 2.82470 2.83137 2.84966 2.86423 2.87629 2.88575 2.89084 2.90308 2.91656 2.93361 2.95895 2.96862 2.98620 3.01705 3.07004 3.07592 3.09856 3.13608 3.17333 3.19300 3.22195 3.26606 3.26803 3.28407 3.30146 3.33482 3.38772 3.39334 3.42374 3.43018 3.45278 3.47964 3.49576 3.50715 3.51800 3.69572 3.79780 3.91045 3.92245 3.99658 4.04992 4.11152 4.12032 4.16146 4.17027 4.22294 4.34209 4.35207 4.41737 4.49380 4.56259 4.61034 4.66666 4.76615 4.77489 4.82875 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 S O O O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 1.200563 -0.478378 -0.543811 -0.543934 -0.405851 -0.591040 -0.603212 -0.595131 -0.517590 -0.200329 -0.271110 -0.523999 0.039177 -0.074259 -0.174691 -0.032645 -0.218362 0.721425 0.588785 0.085902 -0.133717 0.135019 0.136773 0.142357 0.123960 0.124193 0.171468 0.126076 0.131939 0.315927 0.147670 0.145529 0.203446 0.202943 0.392373 0.386253 0.386278 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O O O N N N N C C C C C C C C C 1.200563 -0.478378 -0.543811 -0.543934 -0.405851 -0.591040 -0.603212 -0.595131 -0.517590 -0.200329 0.044817 0.640906 0.174197 0.204871 0.073462 0.138823 0.039653 0.721425 0.588785 0.379101 0.272672 -0.00000 233.498 6.346 174.111 -4.677 0.828 177.821 236.138 6.410 211.618 -7.028 2.824 221.934 0.0020 0.0025 0.0027 4.7872 6.2760 11.5937 27.9001 32.4767 43.2341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6712 32.2929 42.5730 49.6386 60.9898 70.6036 97.0306 112.5283 118.3067 135.8196 143.9205 168.3619 216.0877 225.0773 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