Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (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 533.3240999999999 -1 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;11;12;13;14;15;6;7;8;9;10;3;4;5;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0S0S0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.865,2.902,1.414;2.168,3.371,-1.452;.798,-.166,1.197;-3.59,.91,-.436;-6.077,2.509,-1.163;.248,-4.099,-1.22;-3.219,-3.533,.138;4.482,-2.315,.99;-2.706,-2.416,-1.791;4.473,4.286,.239;-.332,-2.397,.305;2.636,-2.041,-.39;4.687,.325,-.758;-5.933,.963,.876;-7.21,1.495,.9;.658,-1.966,1.275;1.681,-2.771,.444;.444,-3.295,-.34;-1.597,-1.906,.249;-1.945,-.771,.901;-.947,.101,1.66;-3.344,-.207,.954;3.976,-1.874,-.038;-2.555,-2.625,-.604;4.74,-1.079,-1.074;5.651,.933,.052;3.628,1.134,-1.182;-5.26,1.416,-.144;5.647,2.221,.42;3.491,2.436,-.895;4.532,3.096,-.051;-7.416,2.317,-.107;-8.673,3.046,-.37;.481,-2.375,2.277;2.165,-3.574,1.014;-1.058,-.075,2.736;-1.149,1.161,1.475;2.319,-1.63,-1.264;-3.505,.316,1.904;-4.085,-1.013,.913;4.339,-1.278,-2.076;5.773,-1.45,-1.09;6.434,.252,.37;2.902,.609,-1.793;-9.42,2.812,.395;-9.093,2.767,-1.342;-8.51,4.128,-.357; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cefazedone_-1/geom/Gau-948604.inp" -scrdir="/home/sgervasoni/cefazedone_-1/geom/" NProcShared=48 Mem=54Gb 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 30 32 33 33 33 29 30 16 21 22 28 28 32 18 24 23 24 31 16 18 19 17 23 38 25 26 27 15 28 32 17 34 18 35 20 24 21 22 36 37 39 40 25 41 42 29 43 30 44 31 31 33 45 46 47 1.7133 1.7131 1.8071 1.825 1.8001 1.7692 1.7031 1.7161 1.208 1.3476 1.2277 1.2147 1.2262 1.4515 1.3508 1.3581 1.463 1.3955 1.0165 1.4401 1.3982 1.3985 1.3836 1.3033 1.3161 1.5444 1.0966 1.5554 1.0973 1.3544 1.4705 1.5272 1.5093 1.0959 1.0948 1.0963 1.0956 1.5129 1.0975 1.0977 1.3395 1.0853 1.3403 1.0844 1.4935 1.4939 1.4767 1.0945 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 16 22 28 16 16 18 17 17 23 25 25 26 15 14 3 3 3 11 11 17 12 12 12 16 16 18 6 6 11 11 11 20 19 19 21 3 3 3 20 20 36 4 4 4 20 20 39 8 8 12 7 7 9 13 13 13 23 23 41 13 13 29 13 13 30 4 4 5 1 1 26 2 2 27 10 10 29 5 5 15 32 32 32 45 45 46 3 4 5 11 11 11 12 12 12 13 13 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 21 28 32 18 19 19 23 38 38 26 27 27 28 32 11 17 34 17 34 34 16 18 35 18 35 35 11 17 17 20 24 24 21 22 22 20 36 37 36 37 37 20 39 40 39 40 40 12 25 25 9 19 19 23 41 42 41 42 42 29 43 43 30 44 44 5 14 14 26 31 31 27 31 31 29 30 30 15 33 33 45 46 47 46 47 47 93.4799 100.3127 86.2341 97.1622 123.746 139.0918 122.8688 119.2297 117.9009 121.7138 121.6903 116.4983 110.8875 111.7982 108.6488 116.4008 115.0514 86.4127 112.941 113.8382 118.6222 113.5708 111.9225 85.4126 113.2115 111.4749 134.1958 136.0906 89.555 121.4961 116.9986 121.4394 123.3538 124.6246 112.0175 114.5321 108.8099 105.9736 109.2722 110.3809 107.62 109.3555 110.6728 109.5828 110.1698 110.5286 106.5018 124.3314 123.6409 112.0276 126.353 109.3337 124.3133 110.0873 111.3264 111.5513 110.2063 107.914 105.62 125.1128 113.221 121.6661 125.0609 113.4358 121.5007 122.521 121.1437 116.3354 122.6463 118.7394 118.6138 122.6507 118.7326 118.6163 121.997 121.9268 116.0762 114.7448 119.9571 125.2979 110.5439 111.0268 111.0519 107.7084 107.743 108.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 16 16 16 28 28 28 22 22 32 32 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 23 38 38 38 17 17 38 38 26 26 26 27 27 27 25 25 27 27 25 25 26 26 28 15 15 14 14 3 3 3 11 11 11 34 34 34 12 12 16 16 35 35 11 11 24 24 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 12 12 12 13 13 43 43 13 13 44 44 1 1 26 26 2 2 27 27 5 5 5 15 15 15 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 32 32 16 16 16 21 21 21 22 22 22 28 28 28 28 32 32 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 15 28 28 32 32 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33 11 17 34 20 36 37 20 39 40 5 14 4 14 15 33 3 17 34 3 17 34 6 17 6 17 20 24 20 24 16 18 35 16 18 35 8 25 8 25 23 41 42 23 41 42 29 43 29 43 30 44 30 44 32 4 5 5 33 12 18 35 12 18 35 12 18 35 6 11 6 11 6 11 21 22 21 22 7 9 7 9 3 36 37 3 36 37 4 39 40 4 39 40 13 41 42 13 41 42 1 31 1 31 2 31 2 31 10 30 10 30 10 29 10 29 45 46 47 45 46 47 60.9945 156.3774 -66.7282 -46.6712 75.9265 -168.598 179.9779 -58.4777 58.6813 179.9924 -0.0199 -179.991 0.0207 -0.0256 -179.8856 126.3487 9.6659 -104.7397 -53.6147 -170.2976 75.2968 174.6133 -9.5778 -5.4331 170.3758 14.7899 -168.121 -165.1548 11.9343 103.9692 -158.0593 -30.7489 -75.7472 22.2243 149.5347 -0.0017 -179.8858 179.7182 -0.1659 89.958 -147.5228 -29.8147 -86.3241 36.1951 153.9032 -177.983 2.1029 -1.5177 178.5682 177.9872 -2.588 1.521 -179.0542 -0.0088 -179.9998 -0.0113 0.025 179.8764 -2.9987 -117.4065 131.1732 106.0626 -8.3452 -119.7655 -140.4047 105.1875 -6.2328 65.3264 -110.3406 -175.3783 8.9548 -62.2168 122.1162 4.5597 -176.2426 -172.4002 6.7975 92.8878 -87.0699 -90.0214 90.0209 18.9557 -103.3912 138.4453 -160.3321 77.3209 -40.8426 -89.6366 148.5158 31.0855 89.6405 -32.2071 -149.6374 -89.3672 147.4558 32.5889 90.5178 -32.6592 -147.526 -179.8603 0.416 0.0469 -179.6768 179.8131 -0.4232 0.4321 -179.8042 0.9013 -179.0138 -179.364 0.7208 -0.8593 179.056 179.3676 -0.7171 -179.9741 60.5497 -60.4384 0.1816 -119.2946 119.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 52 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00176 0.00336 0.00439 0.00469 0.00626 0.00710 0.00762 0.00902 0.01004 0.01139 0.01203 0.01440 0.01524 0.01549 0.01622 0.01771 0.01839 0.01889 0.01984 0.02099 0.02223 0.02405 0.02427 0.02449 0.02783 0.02821 0.03558 0.03879 0.04002 0.04115 0.04532 0.04617 0.05044 0.05413 0.05554 0.06343 0.06493 0.06621 0.07183 0.07298 0.07405 0.07555 0.07645 0.08047 0.08753 0.09875 0.10836 0.11495 0.11864 0.12160 0.12785 0.13340 0.14453 0.15511 0.15928 0.16001 0.16007 0.16062 0.16088 0.18108 0.19693 0.19858 0.21219 0.21997 0.22700 0.23124 0.23395 0.23800 0.23973 0.24152 0.24401 0.24536 0.24829 0.25014 0.25019 0.25026 0.25134 0.25209 0.25383 0.25412 0.25729 0.25824 0.26444 0.26587 0.26655 0.27782 0.27849 0.29009 0.29906 0.31575 0.32017 0.32429 0.32628 0.33013 0.33651 0.33825 0.33889 0.34001 0.34034 0.34074 0.34082 0.34213 0.34233 0.34289 0.34295 0.34308 0.34344 0.34468 0.34760 0.34881 0.35169 0.35484 0.35506 0.36224 0.37688 0.39869 0.40706 0.44260 0.44999 0.45109 0.46280 0.46711 0.48333 0.52452 0.53647 0.56807 0.59137 0.64116 0.64435 0.69623 0.91865 0.92303 0.94767 0.98632 -8.09708010e-12 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 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 A86 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 3.30291 3.30252 3.46706 3.48329 3.53198 3.33253 3.32793 3.33215 2.28733 2.36643 2.31285 2.38450 2.33513 2.75933 2.61910 2.65915 2.71151 2.57325 1.91191 2.75967 2.58186 2.58229 2.60402 2.46876 2.45768 2.95274 2.06405 2.93723 2.06208 2.55862 2.91430 2.86664 2.83998 2.07242 2.06780 2.06154 2.05278 2.91063 2.06455 2.06448 2.57613 2.04495 2.57565 2.04514 2.76301 2.76335 2.82432 2.06266 2.06766 2.06780 1.63677 1.77407 1.51120 1.66102 2.20629 2.33680 2.13211 2.06911 2.08191 2.09538 2.09263 2.08942 1.97462 1.98665 1.93335 2.04174 1.91541 1.53723 1.97911 2.02892 2.09651 2.04290 1.88345 1.48015 1.95552 1.98321 2.33631 2.35515 1.59021 2.07462 2.02486 2.18187 2.18611 2.11296 1.98391 2.03534 1.89150 1.83970 1.92285 1.90736 1.85772 1.96973 1.85405 1.79612 1.95190 1.95301 1.93100 2.16884 2.12916 1.98516 2.24186 2.01173 2.02928 1.94225 1.90109 1.90088 1.92659 1.91808 1.87343 2.11417 2.03457 2.13438 2.11421 2.03449 2.13442 2.09342 2.21168 1.97803 2.07931 2.04897 2.15490 2.07941 2.04888 2.15489 2.17287 2.17194 1.93836 1.97426 2.14388 2.16505 1.89707 1.94189 1.94118 1.90088 1.90075 1.88134 0.95447 2.67872 -1.24410 -0.77708 1.40373 -2.89620 -1.80599 0.33893 2.36903 -2.99225 0.16234 -3.12893 0.00132 -0.00510 3.13589 1.93733 -0.12595 -2.18334 -0.83244 -2.89572 1.33008 -2.96044 0.12657 -0.23660 2.85041 0.22432 -2.85554 -2.39128 0.81204 2.09352 -2.43916 -0.17640 -1.06013 0.69037 2.95313 -0.01139 3.12347 -3.14084 -0.00598 1.52518 -2.63009 -0.59196 -1.50103 0.62689 2.66502 -3.05736 0.09667 -0.03093 3.12310 3.05717 -0.09613 0.03056 -3.12274 -0.00665 3.13185 0.00252 0.00765 -3.13333 0.21643 -1.84955 2.45414 2.17823 0.11225 -1.86725 -2.09365 2.12356 0.14406 0.85083 -2.23516 2.96775 -0.11824 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0.00001 0.00001 3.30291 3.30252 3.46706 3.48329 3.53198 3.33253 3.32793 3.33215 2.28733 2.36643 2.31285 2.38450 2.33513 2.75933 2.61910 2.65915 2.71151 2.57325 1.91191 2.75967 2.58186 2.58229 2.60402 2.46876 2.45768 2.95274 2.06405 2.93723 2.06208 2.55862 2.91430 2.86664 2.83998 2.07242 2.06780 2.06154 2.05278 2.91063 2.06455 2.06447 2.57613 2.04495 2.57565 2.04514 2.76301 2.76335 2.82432 2.06266 2.06766 2.06780 1.63677 1.77407 1.51120 1.66102 2.20629 2.33680 2.13211 2.06911 2.08191 2.09538 2.09264 2.08942 1.97462 1.98665 1.93335 2.04174 1.91541 1.53723 1.97911 2.02892 2.09651 2.04290 1.88345 1.48015 1.95552 1.98321 2.33631 2.35515 1.59021 2.07462 2.02486 2.18187 2.18611 2.11297 1.98391 2.03533 1.89150 1.83970 1.92285 1.90736 1.85772 1.96973 1.85405 1.79611 1.95190 1.95301 1.93100 2.16884 2.12916 1.98516 2.24186 2.01173 2.02928 1.94225 1.90109 1.90088 1.92659 1.91808 1.87343 2.11417 2.03457 2.13438 2.11421 2.03449 2.13442 2.09342 2.21168 1.97803 2.07931 2.04897 2.15490 2.07941 2.04888 2.15489 2.17287 2.17194 1.93836 1.97426 2.14388 2.16505 1.89707 1.94189 1.94118 1.90088 1.90075 1.88134 0.95447 2.67872 -1.24410 -0.77708 1.40372 -2.89621 -1.80599 0.33892 2.36903 -2.99225 0.16234 -3.12893 0.00132 -0.00510 3.13589 1.93733 -0.12595 -2.18334 -0.83244 -2.89571 1.33008 -2.96044 0.12657 -0.23661 2.85040 0.22432 -2.85555 -2.39127 0.81204 2.09353 -2.43916 -0.17640 -1.06013 0.69038 2.95314 -0.01139 3.12347 -3.14084 -0.00598 1.52517 -2.63010 -0.59197 -1.50104 0.62687 2.66501 -3.05736 0.09667 -0.03093 3.12310 3.05717 -0.09613 0.03056 -3.12274 -0.00665 3.13185 0.00252 0.00765 -3.13333 0.21643 -1.84955 2.45414 2.17823 0.11225 -1.86725 -2.09365 2.12356 0.14406 0.85083 -2.23516 2.96775 -0.11824 -1.36393 1.83326 0.04487 -3.07364 3.11873 0.00022 0.53882 -2.62720 -2.53676 0.58040 0.36057 -1.80428 2.44364 -2.80261 1.31573 -0.71954 -1.47345 2.72036 0.54268 1.68872 -0.40065 -2.57833 -0.06953 -2.18258 2.03752 3.07862 0.96557 -1.09751 -3.12331 0.01720 0.00512 -3.13755 3.12353 -0.01644 -0.00568 3.13754 -0.00048 3.13791 -3.14101 -0.00263 0.00065 -3.13774 3.14064 0.00225 3.13772 1.04467 -1.05302 -0.00454 -2.09759 2.08791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000051 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.773550e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 30 32 33 33 33 29 30 16 21 22 28 28 32 18 24 23 24 31 16 18 19 17 23 38 25 26 27 15 28 32 17 34 18 35 20 24 21 22 36 37 39 40 25 41 42 29 43 30 44 31 31 33 45 46 47 1.7478 1.7476 1.8347 1.8433 1.869 1.7635 1.7611 1.7633 1.2104 1.2523 1.2239 1.2618 1.2357 1.4602 1.386 1.4072 1.4349 1.3617 1.0117 1.4604 1.3663 1.3665 1.378 1.3064 1.3006 1.5625 1.0922 1.5543 1.0912 1.354 1.5422 1.517 1.5029 1.0967 1.0942 1.0909 1.0863 1.5402 1.0925 1.0925 1.3632 1.0821 1.363 1.0822 1.4621 1.4623 1.4946 1.0915 1.0942 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 22 28 16 16 18 17 17 23 25 25 26 15 14 3 3 3 11 11 17 12 12 12 16 16 18 6 6 11 11 11 20 19 19 21 3 3 3 20 20 36 4 4 4 20 20 39 8 8 12 7 7 9 13 13 13 23 23 41 13 13 29 13 13 30 4 4 5 1 1 26 2 2 27 10 10 29 5 5 15 32 32 32 45 45 46 3 4 5 11 11 11 12 12 12 13 13 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 21 28 32 18 19 19 23 38 38 26 27 27 28 32 11 17 34 17 34 34 16 18 35 18 35 35 11 17 17 20 24 24 21 22 22 20 36 37 36 37 37 20 39 40 39 40 40 12 25 25 9 19 19 23 41 42 41 42 42 29 43 43 30 44 44 5 14 14 26 31 31 27 31 31 29 30 30 15 33 33 45 46 47 46 47 47 93.7803 101.6468 86.5853 95.1692 126.4108 133.8887 122.1607 118.5513 119.2844 120.0562 119.8991 119.715 113.1373 113.8267 110.7727 116.9832 109.7451 88.0766 113.3947 116.2483 120.1212 117.0498 107.9139 84.8064 112.0432 113.6298 133.8608 134.94 91.1122 118.8668 116.0161 125.0122 125.255 121.064 113.6694 116.6161 108.375 105.407 110.171 109.2839 106.4396 112.8574 106.2291 102.9099 111.8356 111.8994 110.6379 124.2655 121.9921 113.7413 128.4494 115.2639 116.269 111.2825 108.9244 108.9125 110.3856 109.8981 107.3395 121.1328 116.5724 122.2907 121.1356 116.5677 122.2932 119.9439 126.72 113.3325 119.1355 117.3976 123.4669 119.1417 117.392 123.4663 124.4966 124.4431 111.06 113.1166 122.8352 124.0481 108.6942 111.2621 111.2216 108.9125 108.9047 107.7928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 21 21 21 16 16 16 28 28 28 22 22 32 32 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 23 38 38 38 17 17 38 38 26 26 26 27 27 27 25 25 27 27 25 25 26 26 28 15 15 14 14 3 3 3 11 11 11 34 34 34 12 12 16 16 35 35 11 11 24 24 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 12 12 12 13 13 43 43 13 13 44 44 1 1 26 26 2 2 27 27 5 5 5 15 15 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 32 16 16 16 21 21 21 22 22 22 28 28 28 28 32 32 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 15 28 28 32 32 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 11 17 34 20 36 37 20 39 40 5 14 4 14 15 33 3 17 34 3 17 34 6 17 6 17 20 24 20 24 16 18 35 16 18 35 8 25 8 25 23 41 42 23 41 42 29 43 29 43 30 44 30 44 32 4 5 5 33 12 18 35 12 18 35 12 18 35 6 11 6 11 6 11 21 22 21 22 7 9 7 9 3 36 37 3 36 37 4 39 40 4 39 40 13 41 42 13 41 42 1 31 1 31 2 31 2 31 10 30 10 30 10 29 10 29 45 46 47 45 46 54.6873 153.4795 -71.2818 -44.5232 80.4276 -165.9401 -103.4754 19.4191 135.7355 -171.4431 9.3015 -179.2744 0.0756 -0.292 179.6735 111.0006 -7.2162 -125.0961 -47.6955 -165.9123 76.2077 -169.621 7.2518 -13.5564 163.3163 12.8528 -163.6106 -137.01 46.5265 119.9501 -139.7534 -10.1069 -60.741 39.5555 169.2021 -0.6529 178.9616 -179.957 -0.3424 87.3865 -150.693 -33.9166 -86.0026 35.9179 152.6943 -175.1737 5.539 -1.7724 178.9403 175.1628 -5.508 1.751 -178.9198 -0.3812 179.4418 0.1445 0.4384 -179.5266 12.4007 -105.9712 140.6121 124.8033 6.4314 -106.9853 -119.9572 121.6709 8.2542 48.7492 -128.0653 170.0397 -6.7747 -78.1475 105.038 2.571 -176.1063 178.6901 0.0128 30.8722 -150.5276 -145.346 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533.3240999999999 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4.50224 4.51452 4.51862 4.60854 4.63265 4.70637 4.76027 4.94889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl S S S O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.013897 -0.013675 0.064033 0.165610 0.250908 -0.507689 -0.632548 -0.526229 -0.624429 -0.572787 -0.483815 -0.509050 -0.427078 -0.299289 -0.295295 -0.063748 -0.059174 0.577072 0.215204 0.053853 -0.400878 -0.377089 0.607462 0.487038 -0.187496 0.179222 0.179017 -0.085673 -0.221236 -0.220904 0.486670 0.090926 -0.365984 0.167996 0.177306 0.165770 0.168438 0.307348 0.162004 0.169212 0.192741 0.196337 0.181902 0.182187 0.151021 0.154302 0.154385 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2060 17.8450 -6.5004 19.2608 -387.1559 -331.5431 -215.0359 -85.5911 -1.8652 -4.2334 -75.9110 -20.2981 96.2091 -85.5911 -1.8652 -4.2334 -1644.8214 484.3195 -14.6489 42.4228 -94.3907 -196.5014 -49.0843 29.0390 -76.2637 21.4329 -49404.8022 -8697.9587 -1564.0735 -6850.8875 1179.3755 -3611.6622 553.6971 404.1674 320.4312 -8790.8060 -6479.1599 -1415.7652 -338.1587 330.3639 -790.0130 0 -3459.324703 4.85E-9 2.432E-6 -56.4379331,-15.0911628,71.5290959,-63.6349039,-1.3867326,-3.1474319 C01 [X(C18H14Cl2N5O5S3)] -0.7726226 6.8769387 -2.5337542 -0.000000665 -0.000002090 -0.000003579 0.000000311 0.000001497 -0.000008662 0.000000324 0.000001186 -0.000000445 -0.000000284 -0.000000882 0.000003962 -0.000000430 -0.000002612 0.000002917 -0.000000278 -0.000001195 0.000004495 0.000000866 0.000001384 0.000007346 0.000000411 0.000001170 -0.000001004 0.000000458 0.000000201 0.000007367 -0.000000104 0.000000187 -0.000007197 0.000000661 0.000001275 0.000003461 -0.000000156 -0.000000346 -0.000000177 -0.000000426 -0.000001211 -0.000003654 0.000000111 0.000001049 0.000001479 0.000000297 -0.000000336 0.000000015 0.000000964 0.000001901 0.000001143 0.000000309 0.000000882 0.000001791 -0.000000096 0.000000578 0.000003373 0.000000513 0.000001306 0.000004090 0.000000450 0.000001307 0.000003194 0.000000319 0.000002031 0.000001335 0.000001291 0.000001896 0.000004703 -0.000000069 -0.000000057 -0.000001043 -0.000000216 0.000001154 0.000006182 -0.000000589 -0.000001821 -0.000002885 -0.000000595 -0.000001882 -0.000003226 -0.000000274 -0.000000188 -0.000005545 -0.000000657 -0.000000664 0.000001913 -0.000000595 -0.000001284 -0.000004276 -0.000000113 0.000000243 -0.000006646 -0.000000139 -0.000000464 -0.000006119 -0.000000570 -0.000000962 0.000000354 -0.000000695 -0.000002209 -0.000000738 0.000001059 0.000003492 0.000001208 0.000000694 0.000001879 0.000001567 0.000001150 0.000003356 0.000000577 0.000000419 0.000001115 0.000000413 -0.000000510 -0.000001564 -0.000000212 0.000000860 0.000002484 0.000003135 0.000000723 0.000002180 0.000005393 -0.000000785 -0.000001944 -0.000003342 -0.000000871 -0.000002866 -0.000001769 -0.000000863 -0.000002553 -0.000001953 -0.000000070 0.000000101 -0.000005855 -0.000000411 -0.000001145 -0.000001960 -0.000000647 -0.000002157 0.000000138 -0.000001085 -0.000003422 -0.000001265 533.3240999999999 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;11;12;13;14;15;6;7;8;9;10;3;4;5;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0S0S0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.6867,-.225,-1.6106;6.6494,4.1609,.9953;-.8802,.4865,.8432;-5.3078,-1.6508,-.2733;-7.1999,.3735,-1.5515;.4097,-3.4756,-.6827;-1.7501,-4.7902,1.2609;3.8712,-.5393,.8582;-3.6748,-4.118,.2765;8.8169,2.3279,-.0141;-.7341,-2.2249,1.002;1.8614,-.6502,-.2268;5.0042,1.1356,-.9893;-5.8563,.9073,.5793;-6.5834,2.0441,.3006;-.0583,-1.0235,1.4838;1.2232,-1.5065,.7314;.3021,-2.6277,.1744;-2.1203,-2.4667,1.0179;-2.9608,-1.4354,1.2692;-2.5385,.005,1.4881;-4.4433,-1.6536,1.3838;3.1511,-.2373,-.0843;-2.5532,-3.9342,.8246;3.6475,.6553,-1.2372;6.0775,.3832,-1.3744;5.2013,2.2702,-.2536;-6.0593,-.0555,-.2801;7.3506,.7626,-1.0681;6.4564,2.6874,.0757;7.671,1.9659,-.3019;-7.324,1.9463,-.764;-8.1956,3.0449,-1.2808;.0113,-.9722,2.5726;1.9888,-1.8705,1.4186;-2.5798,.2532,2.5555;-3.2492,.6699,.9878;1.334,-.355,-1.0382;-4.9231,-.8756,1.9793;-4.6787,-2.6379,1.7787;2.9853,1.5147,-1.3654;3.6365,.0932,-2.1739;5.8619,-.5139,-1.94;4.3147,2.8174,.0391;-8.1002,3.9078,-.6193;-9.2451,2.7369,-1.3128;-7.9027,3.3399,-2.293; Gaussian 16 GINC-WATSON SGERVASONI 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 0 0 0 0 0 0 0 0 0 0 533.3240999999999 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;11;12;13;14;15;6;7;8;9;10;3;4;5;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0S0S0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.6867,-.225,-1.6106;6.6494,4.1609,.9953;-.8802,.4865,.8432;-5.3078,-1.6508,-.2733;-7.1999,.3735,-1.5515;.4097,-3.4756,-.6827;-1.7501,-4.7902,1.2609;3.8712,-.5393,.8582;-3.6748,-4.118,.2765;8.8169,2.3279,-.0141;-.7341,-2.2249,1.002;1.8614,-.6502,-.2268;5.0042,1.1356,-.9893;-5.8563,.9073,.5793;-6.5834,2.0441,.3006;-.0583,-1.0235,1.4838;1.2232,-1.5065,.7314;.3021,-2.6277,.1744;-2.1203,-2.4667,1.0179;-2.9608,-1.4354,1.2692;-2.5385,.005,1.4881;-4.4433,-1.6536,1.3838;3.1511,-.2373,-.0843;-2.5532,-3.9342,.8246;3.6475,.6553,-1.2372;6.0775,.3832,-1.3744;5.2013,2.2702,-.2536;-6.0593,-.0555,-.2801;7.3506,.7626,-1.0681;6.4564,2.6874,.0757;7.671,1.9659,-.3019;-7.324,1.9463,-.764;-8.1956,3.0449,-1.2808;.0113,-.9722,2.5726;1.9888,-1.8705,1.4186;-2.5798,.2532,2.5555;-3.2492,.6699,.9878;1.334,-.355,-1.0382;-4.9231,-.8756,1.9793;-4.6787,-2.6379,1.7787;2.9853,1.5147,-1.3654;3.6365,.0932,-2.1739;5.8619,-.5139,-1.94;4.3147,2.8174,.0391;-8.1002,3.9078,-.6193;-9.2451,2.7369,-1.3128;-7.9027,3.3399,-2.293; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 30 32 33 33 33 29 30 16 21 22 28 28 32 18 24 23 24 31 16 18 19 17 23 38 25 26 27 15 28 32 17 34 18 35 20 24 21 22 36 37 39 40 25 41 42 29 43 30 44 31 31 33 45 46 47 1.7478 1.7476 1.8347 1.8433 1.869 1.7635 1.7611 1.7633 1.2104 1.2523 1.2239 1.2618 1.2357 1.4602 1.386 1.4072 1.4349 1.3617 1.0117 1.4604 1.3663 1.3665 1.378 1.3064 1.3006 1.5625 1.0922 1.5543 1.0912 1.354 1.5422 1.517 1.5029 1.0967 1.0942 1.0909 1.0863 1.5402 1.0925 1.0925 1.3632 1.0821 1.363 1.0822 1.4621 1.4623 1.4946 1.0915 1.0942 1.0942 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 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 A86 16 22 28 16 16 18 17 17 23 25 25 26 15 14 3 3 3 11 11 17 12 12 12 16 16 18 6 6 11 11 11 20 19 19 21 3 3 3 20 20 36 4 4 4 20 20 39 8 8 12 7 7 9 13 13 13 23 23 41 13 13 29 13 13 30 4 4 5 1 1 26 2 2 27 10 10 29 5 5 15 32 32 32 45 45 46 3 4 5 11 11 11 12 12 12 13 13 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 21 28 32 18 19 19 23 38 38 26 27 27 28 32 11 17 34 17 34 34 16 18 35 18 35 35 11 17 17 20 24 24 21 22 22 20 36 37 36 37 37 20 39 40 39 40 40 12 25 25 9 19 19 23 41 42 41 42 42 29 43 43 30 44 44 5 14 14 26 31 31 27 31 31 29 30 30 15 33 33 45 46 47 46 47 47 93.7803 101.6468 86.5853 95.1692 126.4108 133.8887 122.1607 118.5513 119.2844 120.0562 119.8991 119.715 113.1373 113.8267 110.7727 116.9832 109.7451 88.0766 113.3947 116.2483 120.1212 117.0498 107.9139 84.8064 112.0432 113.6298 133.8608 134.94 91.1122 118.8668 116.0161 125.0122 125.255 121.064 113.6694 116.6161 108.375 105.407 110.171 109.2839 106.4396 112.8574 106.2291 102.9099 111.8356 111.8994 110.6379 124.2655 121.9921 113.7413 128.4494 115.2639 116.269 111.2825 108.9244 108.9125 110.3856 109.8981 107.3395 121.1328 116.5724 122.2907 121.1356 116.5677 122.2932 119.9439 126.72 113.3325 119.1355 117.3976 123.4669 119.1417 117.392 123.4663 124.4966 124.4431 111.06 113.1166 122.8352 124.0481 108.6942 111.2621 111.2216 108.9125 108.9047 107.7928 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 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 21 21 21 16 16 16 28 28 28 22 22 32 32 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 23 38 38 38 17 17 38 38 26 26 26 27 27 27 25 25 27 27 25 25 26 26 28 15 15 14 14 3 3 3 11 11 11 34 34 34 12 12 16 16 35 35 11 11 24 24 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 12 12 12 13 13 43 43 13 13 44 44 1 1 26 26 2 2 27 27 5 5 5 15 15 15 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 32 32 16 16 16 21 21 21 22 22 22 28 28 28 28 32 32 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 15 28 28 32 32 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33 11 17 34 20 36 37 20 39 40 5 14 4 14 15 33 3 17 34 3 17 34 6 17 6 17 20 24 20 24 16 18 35 16 18 35 8 25 8 25 23 41 42 23 41 42 29 43 29 43 30 44 30 44 32 4 5 5 33 12 18 35 12 18 35 12 18 35 6 11 6 11 6 11 21 22 21 22 7 9 7 9 3 36 37 3 36 37 4 39 40 4 39 40 13 41 42 13 41 42 1 31 1 31 2 31 2 31 10 30 10 30 10 29 10 29 45 46 47 45 46 47 54.6873 153.4795 -71.2818 -44.5232 80.4276 -165.9401 -103.4754 19.4191 135.7355 -171.4431 9.3015 -179.2744 0.0756 -0.292 179.6735 111.0006 -7.2162 -125.0961 -47.6955 -165.9123 76.2077 -169.621 7.2518 -13.5564 163.3163 12.8528 -163.6106 -137.01 46.5265 119.9501 -139.7534 -10.1069 -60.741 39.5555 169.2021 -0.6529 178.9616 -179.957 -0.3424 87.3865 -150.693 -33.9166 -86.0026 35.9179 152.6943 -175.1737 5.539 -1.7724 178.9403 175.1628 -5.508 1.751 -178.9198 -0.3812 179.4418 0.1445 0.4384 -179.5266 12.4007 -105.9712 140.6121 124.8033 6.4314 -106.9853 -119.9572 121.6709 8.2542 48.7492 -128.0653 170.0397 -6.7747 -78.1475 105.038 2.571 -176.1063 178.6901 0.0128 30.8722 -150.5276 -145.346 33.2542 20.6589 -103.378 140.0099 -160.5781 75.385 -41.2271 -84.4228 155.8649 31.0934 96.7564 -22.9559 -147.7274 -3.9835 -125.0523 116.742 176.3921 55.3234 -62.8824 -178.9527 0.9857 0.2933 -179.7683 178.9648 -0.9418 -0.3254 179.768 -0.0274 179.7889 -179.9668 -0.1505 0.0372 -179.7792 179.9453 0.1289 179.7775 59.8546 -60.334 -0.2608 -120.1837 119.6277 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|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. 0.00073 0.00105 0.00264 0.00288 0.00366 0.00409 0.00449 0.00551 0.00664 0.00733 0.00852 0.01000 0.01022 0.01148 0.01359 0.01502 0.01674 0.01754 0.01865 0.01905 0.02151 0.02180 0.02373 0.02465 0.02739 0.03075 0.03153 0.03277 0.03553 0.03970 0.04178 0.04261 0.04339 0.04702 0.04805 0.05004 0.05096 0.05444 0.05531 0.05672 0.05686 0.05717 0.06129 0.06850 0.07154 0.07174 0.08837 0.08889 0.09289 0.09577 0.10889 0.11762 0.11921 0.12349 0.12555 0.12851 0.12995 0.13285 0.13482 0.13833 0.15009 0.15133 0.15867 0.15975 0.16177 0.16515 0.16519 0.16942 0.17513 0.17640 0.17838 0.17853 0.18633 0.18757 0.18874 0.19624 0.19660 0.20033 0.20255 0.20507 0.20610 0.20884 0.21191 0.21378 0.21857 0.22195 0.22461 0.23333 0.24700 0.25186 0.26558 0.26680 0.27237 0.28280 0.31384 0.31681 0.31773 0.32208 0.32848 0.33012 0.33419 0.33447 0.33882 0.34125 0.34210 0.34423 0.34455 0.34563 0.34643 0.34679 0.34692 0.35111 0.35618 0.36582 0.37073 0.37228 0.37420 0.38043 0.38406 0.41867 0.43372 0.43820 0.45232 0.46294 0.46903 0.48208 0.51470 0.55206 0.56496 0.58219 0.63825 0.76043 0.77005 0.82739 0.85407 Angle between quadratic step and forces= 75.51 degrees. 1 2 0.00001916 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A86 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 3.30291 3.30252 3.46706 3.48329 3.53198 3.33253 3.32793 3.33215 2.28733 2.36643 2.31285 2.38450 2.33513 2.75933 2.61910 2.65915 2.71151 2.57325 1.91191 2.75967 2.58186 2.58229 2.60402 2.46876 2.45768 2.95274 2.06405 2.93723 2.06208 2.55862 2.91430 2.86664 2.83998 2.07242 2.06780 2.06154 2.05278 2.91063 2.06455 2.06448 2.57613 2.04495 2.57565 2.04514 2.76301 2.76335 2.82432 2.06266 2.06766 2.06780 1.63677 1.77407 1.51120 1.66102 2.20629 2.33680 2.13211 2.06911 2.08191 2.09538 2.09263 2.08942 1.97462 1.98665 1.93335 2.04174 1.91541 1.53723 1.97911 2.02892 2.09651 2.04290 1.88345 1.48015 1.95552 1.98321 2.33631 2.35515 1.59021 2.07462 2.02486 2.18187 2.18611 2.11296 1.98391 2.03534 1.89150 1.83970 1.92285 1.90736 1.85772 1.96973 1.85405 1.79612 1.95190 1.95301 1.93100 2.16884 2.12916 1.98516 2.24186 2.01173 2.02928 1.94225 1.90109 1.90088 1.92659 1.91808 1.87343 2.11417 2.03457 2.13438 2.11421 2.03449 2.13442 2.09342 2.21168 1.97803 2.07931 2.04897 2.15490 2.07941 2.04888 2.15489 2.17287 2.17194 1.93836 1.97426 2.14388 2.16505 1.89707 1.94189 1.94118 1.90088 1.90075 1.88134 0.95447 2.67872 -1.24410 -0.77708 1.40373 -2.89620 -1.80599 0.33893 2.36903 -2.99225 0.16234 -3.12893 0.00132 -0.00510 3.13589 1.93733 -0.12595 -2.18334 -0.83244 -2.89572 1.33008 -2.96044 0.12657 -0.23660 2.85041 0.22432 -2.85554 -2.39128 0.81204 2.09352 -2.43916 -0.17640 -1.06013 0.69037 2.95313 -0.01139 3.12347 -3.14084 -0.00598 1.52518 -2.63009 -0.59196 -1.50103 0.62689 2.66502 -3.05736 0.09667 -0.03093 3.12310 3.05717 -0.09613 0.03056 -3.12274 -0.00665 3.13185 0.00252 0.00765 -3.13333 0.21643 -1.84955 2.45414 2.17823 0.11225 -1.86725 -2.09365 2.12356 0.14406 0.85083 -2.23516 2.96775 -0.11824 -1.36393 1.83326 0.04487 -3.07364 3.11873 0.00022 0.53882 -2.62720 -2.53677 0.58039 0.36057 -1.80429 2.44363 -2.80262 1.31572 -0.71955 -1.47346 2.72036 0.54268 1.68872 -0.40066 -2.57833 -0.06953 -2.18257 2.03753 3.07862 0.96557 -1.09750 -3.12331 0.01720 0.00512 -3.13755 3.12353 -0.01644 -0.00568 3.13754 -0.00048 3.13791 -3.14101 -0.00263 0.00065 -3.13774 3.14064 0.00225 3.13771 1.04466 -1.05303 -0.00455 -2.09760 2.08790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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-0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.30291 3.30252 3.46706 3.48329 3.53199 3.33253 3.32793 3.33215 2.28733 2.36643 2.31285 2.38450 2.33513 2.75933 2.61910 2.65915 2.71151 2.57325 1.91191 2.75967 2.58186 2.58229 2.60402 2.46876 2.45768 2.95274 2.06405 2.93723 2.06208 2.55862 2.91430 2.86664 2.83998 2.07242 2.06780 2.06154 2.05278 2.91063 2.06455 2.06447 2.57613 2.04495 2.57565 2.04514 2.76301 2.76335 2.82432 2.06266 2.06766 2.06780 1.63677 1.77407 1.51120 1.66102 2.20629 2.33679 2.13211 2.06911 2.08191 2.09538 2.09264 2.08942 1.97462 1.98665 1.93335 2.04174 1.91541 1.53723 1.97911 2.02892 2.09651 2.04290 1.88345 1.48015 1.95552 1.98321 2.33631 2.35515 1.59021 2.07462 2.02486 2.18187 2.18611 2.11297 1.98391 2.03533 1.89150 1.83970 1.92285 1.90736 1.85772 1.96973 1.85405 1.79611 1.95190 1.95301 1.93100 2.16884 2.12916 1.98516 2.24186 2.01173 2.02928 1.94225 1.90109 1.90088 1.92659 1.91809 1.87343 2.11417 2.03457 2.13438 2.11421 2.03449 2.13442 2.09342 2.21168 1.97803 2.07931 2.04897 2.15490 2.07941 2.04888 2.15489 2.17287 2.17194 1.93836 1.97426 2.14388 2.16505 1.89707 1.94189 1.94118 1.90088 1.90074 1.88134 0.95447 2.67872 -1.24410 -0.77709 1.40372 -2.89621 -1.80599 0.33893 2.36903 -2.99224 0.16235 -3.12893 0.00132 -0.00510 3.13589 1.93732 -0.12595 -2.18334 -0.83244 -2.89571 1.33008 -2.96044 0.12657 -0.23661 2.85040 0.22432 -2.85555 -2.39127 0.81205 2.09350 -2.43918 -0.17642 -1.06015 0.69036 2.95312 -0.01139 3.12348 -3.14084 -0.00597 1.52517 -2.63010 -0.59197 -1.50104 0.62687 2.66501 -3.05736 0.09667 -0.03093 3.12310 3.05717 -0.09613 0.03056 -3.12274 -0.00665 3.13185 0.00252 0.00765 -3.13333 0.21643 -1.84954 2.45415 2.17823 0.11225 -1.86724 -2.09365 2.12356 0.14406 0.85083 -2.23516 2.96775 -0.11824 -1.36393 1.83326 0.04487 -3.07364 3.11873 0.00022 0.53882 -2.62720 -2.53677 0.58039 0.36058 -1.80427 2.44364 -2.80260 1.31573 -0.71954 -1.47345 2.72036 0.54269 1.68872 -0.40065 -2.57833 -0.06952 -2.18256 2.03754 3.07863 0.96558 -1.09750 -3.12331 0.01720 0.00512 -3.13755 3.12353 -0.01644 -0.00568 3.13754 -0.00048 3.13791 -3.14101 -0.00263 0.00065 -3.13774 3.14064 0.00225 3.13769 1.04464 -1.05305 -0.00457 -2.09762 2.08788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000075 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.896245e-11 6-31G(d,p) (6D, 7F) 47 47 47 1.00e+00 60 F 0.000000 5.493359 0.000000 9.902209 8.379725 0.000000 14.130400 13.355190 5.041675 0.000000 15.897975 14.581974 6.759121 3.051501 0.000000 8.940717 10.003270 4.437381 6.015562 8.571783 0.000000 11.747940 12.277834 5.364255 4.986690 8.017115 3.189162 0.000000 5.420616 5.461637 4.860900 9.315020 11.366981 4.793515 7.059118 0.000000 13.096680 13.253145 5.415924 3.009303 5.995107 4.244476 2.263954 8.371782 0.000000 3.013821 3.012687 9.907518 14.676640 16.208613 10.237571 12.804456 5.782872 14.059693 0.000000 9.978866 9.761936 2.720006 4.782760 7.421494 2.389731 2.771294 4.906189 3.571789 10.629293 0.000000 6.977188 6.896760 3.154876 7.238820 9.214593 3.209065 5.691766 2.286676 6.551944 7.569219 3.275130 0.000000 3.974733 3.974649 6.197220 10.705782 12.240725 6.516613 9.262801 2.739066 10.223830 4.112096 6.941666 3.694275 0.000000 14.750464 12.928720 5.000785 2.751656 2.574976 7.750100 7.055987 9.838384 5.486699 14.753676 6.018791 7.914367 10.975504 0.000000 15.555641 13.419058 5.936913 3.950855 2.569308 8.963095 8.425660 10.783479 6.814135 15.406079 7.275369 8.879823 11.694473 1.377986 0.000000 9.310638 8.491788 1.834687 5.571195 7.884595 3.305307 4.135201 4.008314 4.910415 9.604375 1.460175 2.598182 6.033794 6.177592 7.306674 0.000000 7.926633 7.850666 2.899828 6.609425 8.927186 2.557113 4.461356 2.821930 5.569296 8.539447 2.102484 1.434867 4.923173 7.481208 8.586952 1.562524 0.000000 8.902907 9.329963 3.397602 5.711890 8.262307 1.210404 3.173047 4.191360 4.248132 9.853705 1.385969 2.550140 6.134078 7.112350 8.321788 2.101831 1.554317 0.000000 11.345710 10.992405 3.207752 3.534594 6.361698 3.211009 2.365357 6.295845 2.386008 11.986402 1.407163 4.549997 8.231841 5.053103 6.386061 2.559579 3.490385 2.570044 0.000000 12.059183 11.124346 2.864315 2.816747 5.403542 4.396875 3.566604 6.902779 2.948114 12.430750 2.377589 5.109626 8.669054 3.787856 5.115529 2.939459 4.219052 3.642351 1.353962 0.000000 11.647370 10.096189 1.843280 3.676006 5.576968 5.051621 4.864974 6.463574 4.445032 11.687491 2.909455 4.767520 8.019238 3.556275 4.682809 2.685086 4.124082 4.089783 2.550586 1.516963 0.000000 13.542743 12.530326 4.191447 1.869044 4.508191 5.580489 4.136073 8.405309 2.808922 13.915440 3.772332 6.584092 10.132471 3.033440 4.407557 4.431212 5.705870 4.993047 2.488310 1.502854 2.527888 0.000000 5.742189 5.722551 4.199496 8.578301 10.472292 4.284853 6.823542 1.223908 7.860203 6.219791 4.497310 1.361707 2.477463 9.104028 10.005684 3.657488 2.448094 3.728032 5.828593 6.373646 5.907895 7.863650 0.000000 12.084050 12.257563 4.726711 3.742598 6.767113 3.355762 1.252261 7.266285 1.261825 13.007518 2.502427 5.601673 9.279398 5.866019 7.228931 3.889847 4.490383 3.206582 1.542180 2.570521 3.994728 3.014352 6.858017 0.000000 5.129125 5.126857 4.985678 9.297586 10.855601 5.277773 8.064026 2.422347 8.870812 5.569180 5.701624 2.432162 1.460356 9.679102 10.438637 4.894393 3.798185 4.895198 6.935385 7.370443 6.790962 8.812640 1.540241 7.985192 0.000000 2.689503 4.495985 7.303363 11.617908 13.278601 6.891496 9.745816 3.271637 10.867082 3.624432 7.671272 4.490096 1.366261 12.104033 12.878815 6.913506 5.618734 6.694810 9.002720 9.591054 9.087016 11.065500 3.257829 9.897729 2.449067 0.000000 4.496154 2.689191 6.431885 11.216757 12.612321 7.493786 10.023209 3.301293 10.948696 3.623957 7.550594 4.436674 1.366492 11.172322 11.799870 6.444388 5.573037 6.940817 8.812474 9.092339 8.250411 10.540210 3.243328 9.989426 2.447328 2.363227 0.000000 14.806868 13.450497 5.327142 1.763500 1.761067 7.328476 6.584984 10.007198 4.743388 15.068202 5.891344 7.943113 11.149948 1.306410 2.240600 6.329326 7.494226 6.876782 4.797381 3.728969 3.940260 2.816746 9.214272 5.343928 9.779722 12.193945 11.498243 0.000000 1.747823 4.037035 8.454300 12.910876 14.563668 8.141629 10.912382 4.184696 12.132023 2.389825 8.864128 5.730181 2.377183 13.309974 14.059552 8.037005 6.777294 7.919556 10.221363 10.799038 10.242190 12.286013 4.427533 11.123248 3.708463 1.363228 2.748746 13.457862 0.000000 4.037323 1.747616 7.697938 12.543422 13.946122 8.667137 11.165373 4.207992 12.206283 2.389406 8.757389 5.687238 2.377195 12.450829 13.057540 7.628523 6.738303 8.132375 10.050413 10.349184 9.492006 11.805037 4.416325 11.206174 3.707098 2.748780 1.362974 12.817601 2.410963 0.000000 2.746745 2.746631 8.753423 13.473309 15.007969 9.081889 11.698033 4.696831 12.886970 1.235696 9.482009 6.371881 2.876425 13.597171 14.267293 8.477415 7.395874 8.696488 10.828564 11.272637 10.549071 12.755339 5.032932 11.858059 4.333668 2.488880 2.488811 13.878252 1.462123 1.462303 0.000000 16.179399 14.256766 6.799717 4.152718 1.763299 9.445232 8.974936 11.581933 7.153659 16.162732 7.996514 9.560350 12.356795 2.244600 1.300551 8.164709 9.338758 8.941986 7.051839 5.882786 5.633867 5.086317 10.721815 7.737195 11.057294 13.506153 12.539821 2.416748 14.725328 13.825744 15.002050 0.000000 17.199252 15.059962 8.035683 5.603935 2.863715 10.813181 10.459169 12.768314 8.612179 17.074642 9.415753 10.766018 13.340333 3.674510 2.470167 9.508480 10.652639 10.320236 8.518901 7.347039 6.993553 6.576908 11.872357 9.218300 12.081884 14.519530 13.458555 3.895819 15.714268 14.718983 15.933335 1.494563 0.000000 9.660246 8.538202 2.431681 6.070620 8.415447 4.125866 4.404629 4.245619 5.362421 9.752911 2.142811 3.370911 6.485274 6.475617 7.599323 1.092246 2.268053 2.928596 3.032188 3.278242 2.938162 4.660609 4.178205 4.290178 5.512266 7.363100 6.740629 6.769792 8.374301 7.820852 8.692821 8.570656 9.916589 0.000000 7.533004 7.634027 3.757327 7.493384 9.914039 3.079818 4.746464 2.372657 6.199315 8.142594 2.777270 2.052503 4.891566 8.364507 9.489792 2.216308 1.091205 2.228518 4.171347 4.970926 4.900924 6.435858 2.505387 5.024058 4.022954 5.440399 5.501044 8.423245 6.470359 6.522040 7.068601 10.298476 11.626242 2.459501 0.000000 12.021646 10.143146 2.423814 4.366836 6.182766 5.772946 5.272652 6.717478 5.049783 11.865556 3.458468 5.318024 8.417912 3.881769 4.931571 3.022720 4.570210 4.719611 3.158049 2.156662 1.096680 2.912302 6.328712 4.531109 7.302451 9.508479 8.514978 4.499174 10.583127 9.681285 10.778512 6.032612 7.351725 2.866305 5.164759 0.000000 12.248235 10.496205 2.380490 3.348745 4.705712 5.776093 5.668803 7.223519 4.859137 12.220594 3.834850 5.416267 8.499664 2.649517 3.671167 3.646339 4.980479 4.914053 3.333743 2.143568 1.094230 2.642263 6.552609 4.659280 7.246779 9.625536 8.689821 3.167071 10.797725 9.954915 11.072179 4.615368 5.937521 3.979793 5.837443 1.754785 0.000000 7.376066 7.265083 3.025050 6.810184 8.580318 3.273985 5.871093 3.172932 6.401338 8.014935 3.454970 1.011741 3.961564 7.477312 8.380567 2.957378 2.114272 2.775084 4.540862 4.993765 4.637744 6.397731 2.055639 5.602841 2.532259 4.812340 4.739454 7.438118 6.119504 6.060915 6.788606 8.962808 10.120877 3.894688 2.959980 5.348179 5.114835 0.000000 14.090384 12.659349 4.414891 2.413118 4.382967 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6.923493 6.717136 2.515766 8.913093 9.266323 0.000000 5.091476 5.972251 5.445957 9.308836 10.857862 5.037019 8.041187 3.106200 8.785937 6.041100 5.878968 2.737644 2.088146 9.917437 10.694659 5.317597 4.101685 4.902674 7.062627 7.597123 7.179747 8.999567 2.170537 7.970127 1.092473 2.584925 3.297768 9.880111 3.932566 4.443199 4.825813 11.205072 12.227407 6.066786 4.413237 7.812503 7.598827 2.606111 9.563205 9.603302 1.760258 0.000000 2.858563 5.575799 7.362322 11.350495 13.097683 6.330821 9.299250 3.434184 10.433176 4.529522 7.422345 4.354102 2.088167 12.069916 12.901549 6.857918 5.444243 6.312785 8.733740 9.433426 9.087849 10.887856 3.296787 9.495061 2.600881 1.082142 3.321333 12.044943 2.146062 3.829414 3.479293 13.464887 14.515996 7.402941 5.303012 9.594853 9.642959 4.619552 11.480838 11.377369 3.566589 2.318556 0.000000 5.576060 2.858396 5.750359 10.613900 11.878019 7.441195 9.805647 3.483593 10.582413 4.529034 7.200192 4.255993 2.088399 10.362842 10.928592 5.996909 5.360310 6.765279 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12.445399 8.096795 6.746536 11.025089 6.524387 7.700474 12.291350 13.178232 15.465525 13.627201 1.778418 0.000000 16.981886 14.941648 8.203294 5.976678 3.137448 10.869238 10.797468 12.790780 8.949779 16.904514 9.654757 10.748380 13.158515 4.284404 3.185378 9.738551 10.766537 10.441292 8.838348 7.740556 7.361556 7.100852 11.826360 9.552496 11.905056 14.319026 13.304849 4.356469 15.517939 14.567769 15.760479 2.148258 1.094232 10.242068 11.779917 7.833844 6.288732 10.027202 6.700865 7.918779 11.078821 11.987910 14.298346 12.448960 1.778393 1.768115 0.000000 0.1738949 0.0306113 0.0275362 1 -3459.32470303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.23D-14 1.00D-09 XBig12= 4.43D+02 9.52D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.23D-14 1.00D-09 XBig12= 1.20D+02 2.49D+00. 141 vectors produced by pass 2 Test12= 6.23D-14 1.00D-09 XBig12= 1.02D+00 1.17D-01. 141 vectors produced by pass 3 Test12= 6.23D-14 1.00D-09 XBig12= 1.09D-02 1.48D-02. 141 vectors produced by pass 4 Test12= 6.23D-14 1.00D-09 XBig12= 3.05D-05 7.01D-04. 135 vectors produced by pass 5 Test12= 6.23D-14 1.00D-09 XBig12= 4.63D-08 2.42D-05. 64 vectors produced by pass 6 Test12= 6.23D-14 1.00D-09 XBig12= 5.29D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 6.23D-14 1.00D-09 XBig12= 5.64D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 907 with 144 vectors. Isotropic polarizability for W= 0.000000 417.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.48630 2.49657 2.49892 2.50802 2.51495 2.52528 2.53718 2.53961 2.54715 2.54773 2.55815 2.56563 2.57174 2.58567 2.59369 2.61932 2.62386 2.63387 2.64626 2.65106 2.66170 2.66649 2.68204 2.68598 2.70082 2.71553 2.72634 2.73600 2.75397 2.75721 2.75767 2.77055 2.77354 2.78250 2.80871 2.83165 2.85305 2.85844 2.86990 2.87775 2.88131 2.89772 2.92735 2.94368 2.95578 2.97795 2.97933 3.00483 3.01325 3.03185 3.03956 3.04079 3.07732 3.09528 3.11563 3.16181 3.20491 3.21386 3.22211 3.27176 3.28063 3.29589 3.31656 3.35692 3.36650 3.41199 3.42255 3.43553 3.44509 3.45986 3.48465 3.50568 3.62468 3.72652 3.86885 3.90364 3.93113 3.94260 3.97205 4.03867 4.07073 4.07982 4.08368 4.13308 4.14082 4.18041 4.18835 4.19769 4.23740 4.26485 4.27536 4.30408 4.32057 4.34558 4.38058 4.38707 4.42646 4.49749 4.50224 4.51452 4.51862 4.60854 4.63265 4.70637 4.76027 4.94889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl S S S O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.013897 -0.013675 0.064033 0.165609 0.250908 -0.507689 -0.632548 -0.526229 -0.624428 -0.572787 -0.483815 -0.509050 -0.427078 -0.299289 -0.295295 -0.063748 -0.059174 0.577072 0.215204 0.053853 -0.400878 -0.377088 0.607462 0.487037 -0.187496 0.179221 0.179017 -0.085673 -0.221237 -0.220903 0.486671 0.090927 -0.365984 0.167996 0.177306 0.165770 0.168438 0.307348 0.162004 0.169212 0.192741 0.196337 0.181902 0.182187 0.151021 0.154302 0.154385 -1.00000 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 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S S S O O O O O N N N N N C C C C C C C C C C C C C C C C C C -0.013897 -0.013675 0.064033 0.165609 0.250908 -0.507689 -0.632548 -0.526229 -0.624428 -0.572787 -0.483815 -0.201701 -0.427078 -0.299289 -0.295295 0.104248 0.118132 0.577072 0.215204 0.053853 -0.066670 -0.045872 0.607462 0.487037 0.201582 0.361123 0.361204 -0.085673 -0.221237 -0.220903 0.486671 0.090927 0.093724 -1.00000 521.965 -53.019 434.119 35.589 42.553 295.346 584.618 -54.703 510.832 58.275 69.524 386.744 -1.7580 -0.0010 0.0008 0.0014 4.1538 6.8431 10.1152 14.1670 16.1577 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9685 13.2579 16.0112 22.4455 26.2157 28.7587 37.2970 42.2000 52.0923 66.4841 72.3131 84.7482 92.3527 105.6690 114.1192 120.3162 138.0726 141.2084 151.3189 169.9875 180.0708 200.2370 227.2373 236.1820 241.1617 245.1078 255.2957 275.7293 295.7939 322.6332 328.0393 330.9833 338.5857 361.2476 367.3835 368.8241 390.0976 418.8808 424.8545 445.6010 467.1365 469.6507 482.9314 495.3155 535.6180 541.0359 548.1931 560.1642 591.2115 596.4889 606.5571 610.4131 613.6627 627.5494 642.8324 664.2834 696.5656 723.0563 740.0600 750.5474 755.4820 767.9413 788.8714 798.0988 805.2586 821.2583 849.4686 867.2622 898.2761 899.4298 910.7303 916.7296 945.7336 967.5069 994.6920 996.2021 998.1772 1016.9778 1035.9263 1055.9744 1070.8112 1101.5348 1124.0595 1130.4762 1164.8776 1172.6685 1177.9774 1196.1481 1205.5055 1213.8772 1244.1942 1246.7543 1250.6878 1259.9472 1267.1212 1277.4045 1301.2491 1314.8951 1348.0888 1370.7171 1381.6817 1387.0612 1397.0943 1404.5860 1415.2788 1434.2631 1455.9438 1464.5315 1474.1375 1477.2495 1491.4645 1503.5682 1556.6038 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