Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 26-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (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 308.1622999999998 1 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;7;9;10;11;1;2;3;4;5;6;8;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0O0O0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.377,-2.673,.767;5.29,2.981,-.115;.768,-4.058,-.092;-3.435,.642,.359;-6.695,1.816,-.098;-5.051,2.521,1.181;3.699,.628,-.294;2.701,1.101,-.481;.463,-1.753,.103;-.79,-1.661,-.362;-5.508,1.707,.326;3.524,-.823,-.269;2.563,-1.241,.835;4.609,1.024,-1.378;4.209,1.115,.995;1.172,-.656,.664;4.787,2.54,-1.377;4.395,2.628,.94;1.146,-2.937,.216;-1.46,-.676,.145;-2.838,-.408,-.232;-3.654,-1.051,-1.103;-4.878,-.342,-1.056;-4.694,.679,-.153;2.962,-1.038,1.833;3.136,-1.169,-1.236;4.482,-1.343,-.13;5.588,.543,-1.248;4.204,.714,-2.348;3.511,.928,1.815;5.167,.635,1.236;.772,-.436,1.661;1.122,.235,.033;5.511,2.831,-2.144;3.845,3.057,-1.597;3.44,3.149,.799;4.831,2.986,1.878;-1.08,.026,.905;-3.423,-1.919,-1.704;-5.778,-.554,-1.615; g16 /usr/local/g16/l1.exe "/home/sgervasoni/furaltadone_+1/geom/Gau-1404332.inp" -scrdir="/home/sgervasoni/furaltadone_+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 1 1 2 2 3 4 4 5 6 7 7 7 7 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 13 19 17 18 19 21 24 11 11 8 12 14 15 10 16 19 20 24 13 26 27 16 25 17 28 29 18 30 31 32 33 34 35 36 37 21 38 22 23 39 24 40 1.4456 1.3743 1.4283 1.4278 1.2225 1.3447 1.3596 1.2652 1.2659 1.1201 1.4617 1.4697 1.4693 1.3397 1.4216 1.3715 1.2947 1.396 1.5222 1.0979 1.0989 1.5187 1.0938 1.5264 1.0985 1.0959 1.5254 1.093 1.0983 1.0965 1.093 1.0941 1.0968 1.097 1.0946 1.4536 1.1022 1.3557 1.4153 1.0807 1.3754 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 21 8 8 8 12 12 14 10 10 16 9 5 5 6 7 7 7 13 13 26 1 1 1 12 12 16 7 7 7 17 17 28 7 7 7 18 18 30 9 9 9 13 13 32 2 2 2 14 14 34 2 2 2 15 15 36 1 1 3 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 2 4 7 7 7 7 7 7 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 18 24 12 14 15 14 15 15 16 19 19 20 6 24 24 13 26 27 26 27 27 12 16 25 16 25 25 17 28 29 28 29 29 18 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 3 9 9 21 38 38 20 22 22 23 39 39 24 40 40 11 23 23 108.9291 110.8405 105.4771 108.3825 108.346 108.4066 110.7451 110.8286 110.05 123.3993 123.6177 112.6619 113.6 120.6415 119.7042 119.6543 111.1356 109.882 111.5636 109.2172 109.1905 105.6872 108.6103 104.977 105.8841 113.005 112.3637 111.4298 109.836 110.2767 110.3523 109.322 108.9422 108.0737 109.8438 112.3221 110.5129 105.9399 109.5753 108.5208 101.7709 109.3722 112.2374 108.0004 114.8939 110.1622 110.3828 107.7119 109.5198 109.9288 111.5835 107.5974 110.3833 109.4699 107.6167 111.689 110.0039 107.5528 123.6522 108.2559 128.0887 121.9589 125.1824 112.8462 116.7993 112.6744 130.5262 105.1656 127.5575 127.2768 106.1397 127.2221 126.6381 115.5162 110.5431 133.9407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 13 13 18 18 18 17 17 17 24 24 21 21 8 8 8 14 14 14 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 14 14 14 16 19 10 10 10 19 19 19 10 10 16 16 9 9 5 5 6 6 7 7 7 26 26 26 27 27 27 1 1 1 12 12 12 25 25 25 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 10 10 38 38 4 4 20 20 21 21 39 39 22 22 40 40 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 19 19 17 17 17 18 18 18 21 21 24 24 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 16 16 16 16 16 16 19 19 19 19 20 20 24 24 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 16 25 3 9 14 34 35 15 36 37 20 22 11 23 13 26 27 13 26 27 13 26 27 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 20 20 13 32 33 13 32 33 1 3 1 3 21 38 4 23 4 23 1 16 25 1 16 25 1 16 25 9 32 33 9 32 33 9 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 22 4 22 23 39 23 39 24 40 24 40 4 11 4 11 -104.4662 16.6622 134.6541 172.2645 -8.3446 -59.6946 -179.7194 63.5406 59.7569 -63.5776 179.815 -179.9892 0.0176 -179.972 0.0239 -60.2541 60.7474 177.6246 -178.9752 -57.9737 58.9035 58.59 179.5914 -63.5314 61.7805 -177.6717 -58.3439 -179.4763 -58.9285 60.3992 -56.5888 63.959 -176.7132 -61.6793 55.9526 177.301 179.4912 -62.8769 58.4716 56.6527 174.2846 -64.3669 -23.0545 149.9561 -172.2978 73.6307 -48.9495 14.0066 -100.0648 137.3549 -177.9508 1.405 -4.2712 175.0846 179.9892 -1.389 179.9587 -0.0359 -0.0626 179.9428 177.1051 61.051 -66.0983 55.7138 -60.3404 172.5103 -59.4059 -175.46 57.3907 -17.9133 97.1725 -139.4383 100.2818 -144.6324 -21.2432 -132.0779 -16.9921 106.3971 57.8959 176.5772 -64.1308 -63.2276 55.4536 174.7457 178.8733 -62.4454 56.8466 -58.0234 64.0124 -176.6344 -179.5576 -57.5218 61.8313 63.5588 -174.4054 -55.0522 179.9978 -0.0105 1.22 -178.7882 -0.0497 -179.9672 179.9582 0.0408 0.0609 179.9775 179.9787 -0.1048 -0.0536 179.9412 -179.9708 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00337 0.00397 0.00645 0.00738 0.00840 0.01064 0.01386 0.01678 0.01743 0.02013 0.02071 0.02192 0.02234 0.02378 0.02510 0.02861 0.02990 0.03221 0.03641 0.04073 0.04118 0.04267 0.04701 0.04764 0.04949 0.05006 0.05103 0.05122 0.05230 0.05319 0.05497 0.05838 0.06024 0.06117 0.06232 0.06554 0.07899 0.07980 0.08095 0.08240 0.08706 0.08886 0.09203 0.09593 0.10700 0.11194 0.11425 0.11641 0.12707 0.13339 0.14318 0.15737 0.15933 0.16019 0.16152 0.16648 0.17802 0.20008 0.20666 0.21327 0.22126 0.23347 0.23765 0.24057 0.24793 0.24858 0.24997 0.25118 0.25430 0.27564 0.28355 0.28936 0.29710 0.30292 0.30877 0.33055 0.33772 0.33860 0.33891 0.33919 0.33958 0.34039 0.34093 0.34110 0.34148 0.34292 0.34331 0.34417 0.34536 0.34624 0.35340 0.35907 0.35933 0.36682 0.37239 0.37973 0.39844 0.40013 0.41045 0.41390 0.42292 0.43960 0.46411 0.46622 0.47230 0.50228 0.51154 0.52538 0.57968 0.73204 0.76171 0.77895 0.93982 -1.66857946e-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 R39 R40 R41 R42 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 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 2.73138 2.57608 2.68297 2.68115 2.27610 2.57882 2.55854 2.34219 2.33652 1.93939 2.85328 2.87640 2.87150 2.54076 2.75781 2.62336 2.43858 2.67231 2.89918 2.06238 2.06108 2.92438 2.06019 2.88045 2.06186 2.06122 2.88300 2.05892 2.06210 2.06783 2.06972 2.06309 2.07939 2.07977 2.06294 2.72757 2.05919 2.61194 2.66885 2.03930 2.59449 2.03841 1.94508 1.93582 1.85066 1.89308 1.86273 1.87931 1.92682 1.98589 1.91128 2.22796 2.07642 1.97422 2.07139 2.18042 2.03492 2.06785 2.00042 1.86610 1.86619 1.92001 1.90809 1.90011 1.83410 1.84263 1.86648 2.01625 1.94896 1.94243 1.92119 1.85512 1.87992 1.94044 1.94776 1.91619 1.91739 1.89611 1.85544 1.93354 1.94279 1.91646 1.76403 1.93740 1.93097 1.95820 1.97384 1.89726 1.94228 1.87606 1.93309 1.89277 1.92969 1.88788 1.94499 1.93427 1.87627 1.92631 1.89185 1.88807 2.15758 1.88518 2.24042 2.07118 2.17729 2.03472 2.01820 1.92323 2.34176 1.86041 2.19631 2.22647 1.83961 2.23995 2.20362 2.04770 1.95088 2.28461 -2.00901 0.13032 2.20062 3.09342 -0.05090 -1.07128 -3.14138 1.08281 1.07454 -1.07796 -3.13797 -3.14003 0.00002 -3.14046 -0.00008 -0.91974 1.21293 -3.03729 -2.95496 -0.82229 1.21068 1.17119 -2.97933 -0.94636 1.10490 -3.07515 -1.02229 -3.12430 -1.02117 1.03169 -0.92466 1.17847 -3.05185 -1.09509 1.02254 3.08405 3.08940 -1.07616 0.98535 0.92394 3.04157 -1.18011 0.04928 3.08061 -3.11653 1.08666 -1.02127 0.12993 -1.95007 2.22519 -3.10476 0.03394 -0.05803 3.08066 3.13839 -0.00442 3.14080 0.00070 -0.00073 -3.14083 -2.96347 1.29681 -0.94616 1.21661 -0.80629 -3.04926 -0.86906 -2.89196 1.14826 -0.14917 1.91581 -2.21361 1.86888 -2.34932 -0.19555 -2.16812 -0.10313 2.05064 0.99957 3.05962 -1.15646 -1.05135 1.00870 3.07581 3.08597 -1.13717 0.92994 -1.00335 1.15368 -3.06468 -3.09838 -0.94135 1.12347 1.04702 -3.07914 -1.01431 -3.13677 0.00684 0.00594 -3.13363 0.00005 -3.14067 3.13970 -0.00102 -0.00009 -3.14144 3.14060 -0.00075 0.00010 3.14027 3.14147 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -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 2.73138 2.57608 2.68297 2.68115 2.27610 2.57882 2.55854 2.34219 2.33652 1.93939 2.85328 2.87640 2.87150 2.54076 2.75781 2.62336 2.43858 2.67231 2.89918 2.06238 2.06108 2.92438 2.06019 2.88045 2.06186 2.06122 2.88300 2.05892 2.06210 2.06783 2.06972 2.06309 2.07939 2.07977 2.06294 2.72757 2.05919 2.61193 2.66885 2.03930 2.59448 2.03841 1.94508 1.93582 1.85065 1.89307 1.86273 1.87931 1.92682 1.98589 1.91129 2.22796 2.07642 1.97422 2.07139 2.18042 2.03492 2.06785 2.00042 1.86610 1.86619 1.92001 1.90809 1.90011 1.83410 1.84263 1.86648 2.01626 1.94896 1.94243 1.92119 1.85512 1.87992 1.94044 1.94776 1.91619 1.91739 1.89611 1.85544 1.93354 1.94279 1.91646 1.76403 1.93739 1.93097 1.95820 1.97384 1.89726 1.94228 1.87606 1.93309 1.89277 1.92969 1.88788 1.94499 1.93427 1.87627 1.92631 1.89185 1.88807 2.15758 1.88518 2.24042 2.07118 2.17729 2.03472 2.01820 1.92323 2.34176 1.86041 2.19631 2.22647 1.83961 2.23995 2.20363 2.04770 1.95088 2.28460 -2.00902 0.13031 2.20061 3.09343 -0.05090 -1.07128 -3.14138 1.08281 1.07454 -1.07796 -3.13797 -3.14003 0.00002 -3.14046 -0.00008 -0.91974 1.21292 -3.03729 -2.95496 -0.82229 1.21068 1.17119 -2.97933 -0.94636 1.10491 -3.07515 -1.02229 -3.12430 -1.02117 1.03169 -0.92466 1.17847 -3.05185 -1.09509 1.02254 3.08405 3.08939 -1.07616 0.98535 0.92394 3.04157 -1.18011 0.04929 3.08062 -3.11653 1.08665 -1.02127 0.12992 -1.95008 2.22518 -3.10476 0.03393 -0.05803 3.08066 3.13839 -0.00442 3.14080 0.00070 -0.00072 -3.14083 -2.96347 1.29681 -0.94616 1.21661 -0.80629 -3.04926 -0.86906 -2.89196 1.14825 -0.14916 1.91582 -2.21360 1.86889 -2.34931 -0.19554 -2.16811 -0.10313 2.05064 0.99957 3.05962 -1.15646 -1.05135 1.00870 3.07581 3.08597 -1.13717 0.92994 -1.00335 1.15368 -3.06468 -3.09838 -0.94135 1.12347 1.04702 -3.07913 -1.01431 -3.13678 0.00683 0.00593 -3.13364 0.00004 -3.14067 3.13970 -0.00101 -0.00008 -3.14144 3.14061 -0.00075 0.00010 3.14027 3.14146 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.385668e-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 R39 R40 R41 R42 1 1 2 2 3 4 4 5 6 7 7 7 7 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 13 19 17 18 19 21 24 11 11 8 12 14 15 10 16 19 20 24 13 26 27 16 25 17 28 29 18 30 31 32 33 34 35 36 37 21 38 22 23 39 24 40 1.4454 1.3632 1.4198 1.4188 1.2045 1.3647 1.3539 1.2394 1.2364 1.0263 1.5099 1.5221 1.5195 1.3445 1.4594 1.3882 1.2904 1.4141 1.5342 1.0914 1.0907 1.5475 1.0902 1.5243 1.0911 1.0908 1.5256 1.0895 1.0912 1.0942 1.0952 1.0917 1.1004 1.1006 1.0917 1.4434 1.0897 1.3822 1.4123 1.0792 1.3729 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 21 8 8 8 12 12 14 10 10 16 9 5 5 6 7 7 7 13 13 26 1 1 1 12 12 16 7 7 7 17 17 28 7 7 7 18 18 30 9 9 9 13 13 32 2 2 2 14 14 34 2 2 2 15 15 36 1 1 3 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 2 4 7 7 7 7 7 7 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 18 24 12 14 15 14 15 15 16 19 19 20 6 24 24 13 26 27 26 27 27 12 16 25 16 25 25 17 28 29 28 29 29 18 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 3 9 9 21 38 38 20 22 22 23 39 39 24 40 40 11 23 23 111.4451 110.9142 106.0347 108.4652 106.7268 107.6765 110.3984 113.7833 109.5085 127.6529 118.9702 113.1145 118.6817 124.9289 116.5921 118.4789 114.6158 106.9195 106.9247 110.0087 109.3256 108.8684 105.0861 105.575 106.9412 115.5229 111.667 111.2929 110.0758 106.2904 107.7117 111.1789 111.5985 109.7894 109.8585 108.6391 106.3087 110.7839 111.3139 109.805 101.0715 111.0046 110.6362 112.1965 113.0928 108.705 111.2844 107.4903 110.7578 108.4475 110.5631 108.1673 111.4395 110.8254 107.5026 110.3692 108.3948 108.1784 123.6202 108.0128 128.3669 118.6697 124.7493 116.581 115.6342 110.1928 134.1729 106.5936 125.839 127.5673 105.4018 128.3398 126.2584 117.3247 111.777 130.8983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 13 13 18 18 18 17 17 17 24 24 21 21 8 8 8 14 14 14 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 14 14 14 16 19 10 10 10 19 19 19 10 10 16 16 9 9 5 5 6 6 7 7 7 26 26 26 27 27 27 1 1 1 12 12 12 25 25 25 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 10 10 38 38 4 4 20 20 21 21 39 39 22 22 40 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 19 19 17 17 17 18 18 18 21 21 24 24 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 16 16 16 16 16 16 19 19 19 19 20 20 24 24 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 16 25 3 9 14 34 35 15 36 37 20 22 11 23 13 26 27 13 26 27 13 26 27 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 20 20 13 32 33 13 32 33 1 3 1 3 21 38 4 23 4 23 1 16 25 1 16 25 1 16 25 9 32 33 9 32 33 9 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 22 4 22 23 39 23 39 24 40 24 40 4 11 4 -115.1078 7.4669 126.086 177.2401 -2.9164 -61.3797 -179.988 62.0404 61.5669 -61.7624 -179.7925 -179.9104 0.001 -179.9349 -0.0045 -52.6972 69.4955 -174.0238 -169.3065 -47.1138 69.3669 67.1041 -170.7032 -54.2225 63.3062 -176.1932 -58.5731 -179.0092 -58.5086 59.1115 -52.979 67.5215 -174.8584 -62.7441 58.5873 176.7029 177.0093 -61.6593 56.4564 52.9379 174.2693 -67.6151 2.8238 176.506 -178.5642 62.2608 -58.5144 7.4444 -111.7307 127.4941 -177.8894 1.9445 -3.3251 176.5088 179.8165 -0.2531 179.9545 0.04 -0.0416 -179.9561 -169.7943 74.3018 -54.2108 69.7067 -46.1972 -174.7098 -49.7933 -165.6972 65.7902 -8.547 109.7677 -126.8304 107.0792 -134.6062 -11.2042 -124.2238 -5.9092 117.4928 57.2711 175.3033 -66.26 -60.2379 57.7944 176.231 176.8128 -65.1549 53.2817 -57.4879 66.1007 -175.5935 -177.5242 -53.9355 64.3703 59.9898 -176.4215 -58.1157 -179.7239 0.392 0.3401 -179.5441 0.0026 -179.9469 179.8913 -0.0582 -0.0051 -179.9914 179.9432 -0.0431 0.006 179.9242 179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1622999999998 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2.93442 2.94783 2.95604 2.96235 2.98935 3.03454 3.03658 3.06952 3.13272 3.17030 3.17773 3.22663 3.24526 3.24854 3.27135 3.28217 3.29390 3.30133 3.31471 3.36179 3.37066 3.43286 3.43549 3.43926 3.46089 3.48604 3.52826 3.54221 3.66799 3.71028 3.82670 3.83132 3.96242 4.00296 4.02462 4.05409 4.09209 4.15310 4.15516 4.28460 4.33317 4.34090 4.37278 4.41515 4.45351 4.56169 4.59018 4.64296 4.65109 4.66965 4.72057 4.74938 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 O O O O O O N H N N N 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 H H -0.490955 -0.478862 -0.502581 -0.466200 -0.435304 -0.432068 -0.475287 0.365520 -0.335529 -0.269630 0.327170 -0.067790 0.103622 -0.087323 -0.092482 -0.060409 0.019305 0.022552 0.822630 0.079836 0.344926 -0.130297 -0.079042 0.536605 0.179399 0.191860 0.205053 0.193309 0.191694 0.188643 0.194014 0.186495 0.172645 0.163090 0.139523 0.139422 0.163455 0.154197 0.153618 0.165173 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.2935 5.2916 0.4550 23.8914 -89.1229 -151.7167 -113.8748 45.3706 1.1100 -2.1159 29.1152 -33.4786 4.3633 45.3706 1.1100 -2.1159 565.8498 78.0463 27.6151 46.0286 -136.5129 0.0996 52.6178 14.1609 4.2739 -14.1751 -15049.1581 -3031.4021 -449.0774 728.3609 -231.3375 -142.5491 11.0834 -221.0771 29.4714 -2943.0551 -2037.2812 -465.9345 59.4119 -68.0788 -49.6933 0 -1175.6843409 3.024E-9 4.227E-6 21.6464413,-24.8904814,3.2440401,33.7319201,0.8252778,-1.5731163 C01[X(C13H17N4O6)] 9.056656 1.9869498 0.3029472 0.000001342 -0.000001471 -0.000009323 -0.000000414 0.000001698 0.000009674 0.000001397 0.000000246 -0.000013986 -0.000000942 -0.000000780 0.000000937 0.000000025 -0.000000941 0.000002343 -0.000000770 -0.000002740 0.000007159 0.000001107 0.000001843 0.000002122 -0.000000565 0.000000459 0.000004515 0.000001238 -0.000001152 -0.000006138 -0.000000363 -0.000000881 -0.000006593 -0.000000832 -0.000001418 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-0.000000130 -0.000002383 0.000000389 0.000000894 0.000001030 -0.000010503 0.000000745 0.000000777 -0.000006588 308.1622999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;7;9;10;11;1;2;3;4;5;6;8;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0O0O0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2351,-2.4665,.4622;6.0883,2.7252,-.0801;.5544,-3.8371,-.189;-3.8546,.6571,-.0307;-7.2382,1.2524,-.5297;-5.6224,2.5967,.1043;3.9284,.8173,-.1701;3.137,1.4543,-.0248;.2199,-1.5584,.1972;-1.1,-1.5858,-.0577;-6.0559,1.493,-.2461;3.3882,-.5778,-.3745;2.4261,-1.0572,.7201;4.6512,1.295,-1.4216;4.8516,.9472,1.0299;1.0107,-.4326,.6841;5.2145,2.6937,-1.1987;5.4018,2.368,1.109;.9445,-2.7399,.1185;-1.7807,-.4986,.0834;-3.1968,-.5273,-.1942;-4.0788,-1.5107,-.6008;-5.349,-.9002,-.6931;-5.1503,.4106,-.3363;2.8708,-.9732,1.712;2.8853,-.5849,-1.343;4.2477,-1.2478,-.4184;5.4486,.5741,-1.6084;3.9363,1.2766,-2.2451;4.2898,.6995,1.9299;5.6514,.2199,.8814;.6732,-.116,1.6757;.9339,.4182,-.0013;5.7969,2.9757,-2.078;4.4,3.4237,-1.078;4.5913,3.0813,1.3223;6.1205,2.4139,1.9294;-1.3656,.4572,.4021;-3.8276,-2.5406,-.8029;-6.2874,-1.3481,-.9799; Gaussian 16 GINC-ENVY 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 0 308.1622999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;7;9;10;11;1;2;3;4;5;6;8;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0O0O0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2351,-2.4665,.4622;6.0883,2.7252,-.0801;.5544,-3.8371,-.189;-3.8546,.6571,-.0307;-7.2382,1.2524,-.5297;-5.6224,2.5967,.1043;3.9284,.8173,-.1701;3.137,1.4543,-.0248;.2199,-1.5584,.1972;-1.1,-1.5858,-.0577;-6.0559,1.493,-.2461;3.3882,-.5778,-.3745;2.4261,-1.0572,.7201;4.6512,1.295,-1.4216;4.8516,.9472,1.0299;1.0107,-.4326,.6841;5.2145,2.6937,-1.1987;5.4018,2.368,1.109;.9445,-2.7399,.1185;-1.7807,-.4986,.0834;-3.1968,-.5273,-.1942;-4.0788,-1.5107,-.6008;-5.349,-.9002,-.6931;-5.1503,.4106,-.3363;2.8708,-.9732,1.712;2.8853,-.5849,-1.343;4.2477,-1.2478,-.4184;5.4486,.5741,-1.6084;3.9363,1.2766,-2.2451;4.2898,.6995,1.9299;5.6514,.2199,.8814;.6732,-.116,1.6757;.9339,.4182,-.0013;5.7969,2.9757,-2.078;4.4,3.4237,-1.078;4.5913,3.0813,1.3223;6.1205,2.4139,1.9294;-1.3656,.4572,.4021;-3.8276,-2.5406,-.8029;-6.2874,-1.3481,-.9799; 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 1 1 2 2 3 4 4 5 6 7 7 7 7 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 13 19 17 18 19 21 24 11 11 8 12 14 15 10 16 19 20 24 13 26 27 16 25 17 28 29 18 30 31 32 33 34 35 36 37 21 38 22 23 39 24 40 1.4454 1.3632 1.4198 1.4188 1.2045 1.3647 1.3539 1.2394 1.2364 1.0263 1.5099 1.5221 1.5195 1.3445 1.4594 1.3882 1.2904 1.4141 1.5342 1.0914 1.0907 1.5475 1.0902 1.5243 1.0911 1.0908 1.5256 1.0895 1.0912 1.0942 1.0952 1.0917 1.1004 1.1006 1.0917 1.4434 1.0897 1.3822 1.4123 1.0792 1.3729 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 17 21 8 8 8 12 12 14 10 10 16 9 5 5 6 7 7 7 13 13 26 1 1 1 12 12 16 7 7 7 17 17 28 7 7 7 18 18 30 9 9 9 13 13 32 2 2 2 14 14 34 2 2 2 15 15 36 1 1 3 10 10 21 4 4 20 21 21 23 22 22 24 4 4 11 1 2 4 7 7 7 7 7 7 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 18 24 12 14 15 14 15 15 16 19 19 20 6 24 24 13 26 27 26 27 27 12 16 25 16 25 25 17 28 29 28 29 29 18 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 3 9 9 21 38 38 20 22 22 23 39 39 24 40 40 11 23 23 111.4451 110.9142 106.0347 108.4652 106.7268 107.6765 110.3984 113.7833 109.5085 127.6529 118.9702 113.1145 118.6817 124.9289 116.5921 118.4789 114.6158 106.9195 106.9247 110.0087 109.3256 108.8684 105.0861 105.575 106.9412 115.5229 111.667 111.2929 110.0758 106.2904 107.7117 111.1789 111.5985 109.7894 109.8585 108.6391 106.3087 110.7839 111.3139 109.805 101.0715 111.0046 110.6362 112.1965 113.0928 108.705 111.2844 107.4903 110.7578 108.4475 110.5631 108.1673 111.4395 110.8254 107.5026 110.3692 108.3948 108.1784 123.6202 108.0128 128.3669 118.6697 124.7493 116.581 115.6342 110.1928 134.1729 106.5936 125.839 127.5673 105.4018 128.3398 126.2584 117.3247 111.777 130.8983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 13 13 18 18 18 17 17 17 24 24 21 21 8 8 8 14 14 14 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 14 14 14 16 19 10 10 10 19 19 19 10 10 16 16 9 9 5 5 6 6 7 7 7 26 26 26 27 27 27 1 1 1 12 12 12 25 25 25 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 10 10 38 38 4 4 20 20 21 21 39 39 22 22 40 40 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 19 19 17 17 17 18 18 18 21 21 24 24 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 16 16 16 16 16 16 19 19 19 19 20 20 24 24 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 16 25 3 9 14 34 35 15 36 37 20 22 11 23 13 26 27 13 26 27 13 26 27 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 20 20 13 32 33 13 32 33 1 3 1 3 21 38 4 23 4 23 1 16 25 1 16 25 1 16 25 9 32 33 9 32 33 9 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 22 4 22 23 39 23 39 24 40 24 40 4 11 4 11 -115.1078 7.4669 126.086 177.2401 -2.9164 -61.3797 -179.988 62.0404 61.5669 -61.7624 -179.7925 -179.9104 0.001 -179.9349 -0.0045 -52.6972 69.4955 -174.0238 -169.3065 -47.1138 69.3669 67.1041 -170.7032 -54.2225 63.3062 -176.1932 -58.5731 -179.0092 -58.5086 59.1115 -52.979 67.5215 -174.8584 -62.7441 58.5873 176.7029 177.0093 -61.6593 56.4564 52.9379 174.2693 -67.6151 2.8238 176.506 -178.5642 62.2608 -58.5144 7.4444 -111.7307 127.4941 -177.8894 1.9445 -3.3251 176.5088 179.8165 -0.2531 179.9545 0.04 -0.0416 -179.9561 -169.7943 74.3018 -54.2108 69.7067 -46.1972 -174.7098 -49.7933 -165.6972 65.7902 -8.547 109.7677 -126.8304 107.0792 -134.6062 -11.2042 -124.2238 -5.9092 117.4928 57.2711 175.3033 -66.26 -60.2379 57.7944 176.231 176.8128 -65.1549 53.2817 -57.4879 66.1007 -175.5935 -177.5242 -53.9355 64.3703 59.9898 -176.4215 -58.1157 -179.7239 0.392 0.3401 -179.5441 0.0026 -179.9469 179.8913 -0.0582 -0.0051 -179.9914 179.9432 -0.0431 0.006 179.9242 179.9927 -0.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00351 0.00431 0.00488 0.00505 0.00561 0.00644 0.00717 0.01086 0.01125 0.01239 0.01323 0.01596 0.02192 0.02248 0.02546 0.02712 0.03464 0.03722 0.03892 0.03911 0.03978 0.04061 0.04194 0.04221 0.04259 0.04580 0.04608 0.04771 0.04790 0.04880 0.04985 0.05267 0.05612 0.06196 0.06380 0.06555 0.06816 0.07196 0.07372 0.07480 0.07838 0.08446 0.08644 0.09229 0.09781 0.10141 0.10322 0.10642 0.10863 0.11646 0.12014 0.12461 0.12573 0.13478 0.14880 0.15123 0.17899 0.18534 0.18651 0.19007 0.20404 0.20795 0.21327 0.22395 0.22742 0.23000 0.23761 0.24081 0.24536 0.24809 0.25232 0.25595 0.25998 0.26564 0.27644 0.27831 0.28266 0.29358 0.31226 0.31303 0.32210 0.33178 0.33318 0.33630 0.33808 0.34026 0.34567 0.34669 0.34769 0.34834 0.34894 0.35114 0.35195 0.35255 0.35506 0.35619 0.35812 0.35934 0.36486 0.37972 0.38212 0.38970 0.40256 0.41246 0.41786 0.43914 0.44962 0.51389 0.52283 0.58358 0.71195 0.73764 0.89466 Angle between quadratic step and forces= 67.44 degrees. 1 2 0.00001195 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 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 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 2.73138 2.57608 2.68297 2.68115 2.27610 2.57882 2.55854 2.34219 2.33652 1.93939 2.85328 2.87640 2.87150 2.54076 2.75781 2.62336 2.43858 2.67231 2.89918 2.06238 2.06108 2.92438 2.06019 2.88045 2.06186 2.06122 2.88300 2.05892 2.06210 2.06783 2.06972 2.06309 2.07939 2.07977 2.06294 2.72757 2.05919 2.61194 2.66885 2.03930 2.59449 2.03841 1.94508 1.93582 1.85066 1.89308 1.86273 1.87931 1.92682 1.98589 1.91128 2.22796 2.07642 1.97422 2.07139 2.18042 2.03492 2.06785 2.00042 1.86610 1.86619 1.92001 1.90809 1.90011 1.83410 1.84263 1.86648 2.01625 1.94896 1.94243 1.92119 1.85512 1.87992 1.94044 1.94776 1.91619 1.91739 1.89611 1.85544 1.93354 1.94279 1.91646 1.76403 1.93740 1.93097 1.95820 1.97384 1.89726 1.94228 1.87606 1.93309 1.89277 1.92969 1.88788 1.94499 1.93427 1.87627 1.92631 1.89185 1.88807 2.15758 1.88518 2.24042 2.07118 2.17729 2.03472 2.01820 1.92323 2.34176 1.86041 2.19631 2.22647 1.83961 2.23995 2.20362 2.04770 1.95088 2.28461 -2.00901 0.13032 2.20062 3.09342 -0.05090 -1.07128 -3.14138 1.08281 1.07454 -1.07796 -3.13797 -3.14003 0.00002 -3.14046 -0.00008 -0.91974 1.21293 -3.03729 -2.95496 -0.82229 1.21068 1.17119 -2.97933 -0.94636 1.10490 -3.07515 -1.02229 -3.12430 -1.02117 1.03169 -0.92466 1.17847 -3.05185 -1.09509 1.02254 3.08405 3.08940 -1.07616 0.98535 0.92394 3.04157 -1.18011 0.04928 3.08061 -3.11653 1.08666 -1.02127 0.12993 -1.95007 2.22519 -3.10476 0.03394 -0.05803 3.08066 3.13839 -0.00442 3.14080 0.00070 -0.00073 -3.14083 -2.96347 1.29681 -0.94616 1.21661 -0.80629 -3.04926 -0.86906 -2.89196 1.14826 -0.14917 1.91581 -2.21361 1.86888 -2.34932 -0.19555 -2.16812 -0.10313 2.05064 0.99957 3.05962 -1.15646 -1.05135 1.00870 3.07581 3.08597 -1.13717 0.92994 -1.00335 1.15368 -3.06468 -3.09838 -0.94135 1.12347 1.04702 -3.07914 -1.01431 -3.13677 0.00684 0.00594 -3.13363 0.00005 -3.14067 3.13970 -0.00102 -0.00009 -3.14144 3.14060 -0.00075 0.00010 3.14027 3.14147 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.000000 4.049646 3.373216 6.246892 8.377139 11.800361 10.255850 2.134090 2.391519 4.966327 6.182417 10.601712 2.784674 2.832486 3.423102 1.089535 3.685957 3.823656 2.166625 5.128451 6.457185 7.878172 9.017920 10.116574 9.712602 2.204311 3.786064 3.050955 3.725405 4.229509 0.000000 4.366169 2.718879 6.601811 9.559643 13.007600 11.547747 2.104990 2.943982 5.755992 7.051436 11.830100 2.708368 3.472671 2.731242 1.091215 4.690513 3.261525 2.174508 5.612155 7.509214 8.944576 9.993432 11.168792 10.871801 3.137680 3.639607 2.411175 2.523045 3.719289 1.784235 0.000000 3.071962 6.362316 4.163868 4.900033 8.326210 7.032920 3.856748 3.380501 2.114700 2.882526 7.180674 3.433337 2.207180 5.235333 4.359667 1.094249 6.064691 5.371324 3.063180 2.950118 4.317694 5.450614 6.518655 6.183756 2.359120 3.771736 4.294558 5.836652 5.287688 3.716091 5.052342 0.000000 3.198341 5.647750 4.276284 4.794509 8.231470 6.909495 3.025768 2.434733 2.110920 2.855754 7.076099 2.674885 2.218996 4.074896 4.085583 1.095250 4.993591 4.999715 3.160322 2.866402 4.241869 5.404352 6.456858 6.093405 2.936461 2.571851 3.732411 4.794816 3.845249 3.882126 4.803487 1.779226 0.000000 6.982644 2.034531 8.801534 10.135035 13.239331 11.632091 3.433713 3.688593 7.539098 8.512076 12.084778 4.618565 5.954547 2.137393 3.829830 6.492643 1.091738 3.268460 7.812694 8.611739 9.833947 10.947167 11.881581 11.377831 6.206471 4.657830 4.795066 2.471816 2.525271 4.849363 4.046500 7.064114 5.873926 0.000000 6.461703 2.081807 8.264272 8.768682 11.851697 10.125722 2.800013 2.565759 6.627282 7.509019 10.665131 4.186909 5.216143 2.170815 3.283306 5.428087 1.100366 2.627045 7.166681 7.411753 8.608320 9.821769 10.671825 10.041820 5.427264 4.293354 4.720269 3.082391 2.487397 4.059690 3.958489 5.831108 4.712406 1.775336 0.000000 6.088510 2.081954 8.151392 8.890478 12.112436 10.297446 2.791471 2.564524 6.473184 7.488426 10.878618 4.208945 4.709372 3.274638 2.169704 5.057283 2.625656 1.100569 6.973816 7.413001 8.716445 9.997811 10.896056 10.236365 4.421668 4.843051 4.678592 3.951006 4.051226 2.476521 3.083194 5.069462 4.713935 3.609255 2.432156 0.000000 6.408385 2.033802 8.633884 10.316546 13.632702 11.885273 3.429597 3.693381 7.320990 8.490050 12.403410 4.660815 5.211482 3.826207 2.137839 5.980293 3.268715 1.091660 7.525356 8.620838 9.998628 11.217437 12.223358 11.669558 4.698960 5.492531 4.735765 4.043868 4.846767 2.508112 2.476314 6.011486 5.883193 4.059594 3.608986 1.775562 0.000000 4.638550 7.806198 4.740950 2.534295 5.999016 4.773530 5.336992 4.631362 2.572587 2.110838 4.846849 4.926727 4.095247 6.342680 6.267959 2.552981 7.131781 7.067394 3.954501 1.089678 2.162928 3.498616 4.348547 3.856419 4.659191 4.711827 5.923580 7.105573 5.982368 5.863063 7.037289 2.471227 2.334869 7.987183 6.650796 6.573964 7.886856 0.000000 6.193666 11.250573 4.610799 3.289723 5.108185 5.516858 8.475324 8.066561 4.283299 2.984419 4.641671 7.490234 6.605149 9.326523 9.531611 5.482973 10.455310 10.626872 4.864322 3.024066 2.195826 1.079152 2.239997 3.267528 7.324533 7.012779 8.187109 9.818212 8.770831 9.157365 10.015341 5.681430 5.662840 11.166268 10.165681 10.344045 11.444480 4.062026 0.000000 8.715718 13.059895 7.323345 3.292527 2.805233 4.144797 10.474205 9.878554 6.616274 5.274171 2.943500 9.725142 8.882580 11.262131 11.549292 7.541180 12.193417 12.442327 7.446139 4.707793 3.292892 2.246808 1.078680 2.190957 9.552984 9.211606 10.550562 11.909029 10.630803 11.159620 12.184350 7.551202 7.498305 12.881484 11.704772 11.969424 13.288118 5.421631 2.739393 0.000000 0.4167261 0.0851596 0.0733578 1 -1175.68434088 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 4.82D+02 1.81D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 1.12D+02 3.21D+00. 120 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 9.45D-01 1.28D-01. 120 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 9.42D-03 1.23D-02. 120 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 2.78D-05 6.28D-04. 89 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 2.90D-08 1.72D-05. 30 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 2.49D-11 5.03D-07. 3 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 2.25D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 722 with 123 vectors. Isotropic polarizability for W= 0.000000 272.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9940.100S 2025-11-26T10:08:39.000 -19.15494 -14.58663 -14.49426 -14.44000 -14.40953 -10.36577 -10.30749 -10.30222 -10.28853 -10.27955 -10.27036 -10.26961 -10.26733 -10.26522 -10.26476 -10.26167 -10.23486 -10.22220 -1.23456 -1.15822 -1.14900 -1.07563 -1.05910 -1.05766 -1.04612 -1.03566 -0.89809 -0.85081 -0.83782 -0.82949 -0.82026 -0.77554 -0.75043 -0.72593 -0.70507 -0.68240 -0.65978 -0.65050 -0.64493 -0.59607 -0.58580 -0.57518 -0.56990 -0.56147 -0.55133 -0.55033 -0.53494 -0.52615 -0.51727 -0.51706 -0.51480 -0.50390 -0.50265 -0.48956 -0.48449 -0.47377 -0.46145 -0.45174 -0.45025 -0.44697 -0.43852 -0.43663 -0.42919 -0.42886 -0.41937 -0.40946 -0.39634 -0.39195 -0.38852 -0.34421 -0.32678 -0.32391 -0.32293 -0.31885 -0.31484 -0.31070 -0.30303 -0.30275 -0.29044 -0.23884 -0.10809 -0.05398 0.01102 0.02601 0.04079 0.04886 0.06388 0.07376 0.07916 0.08083 0.08371 0.08597 0.09261 0.11005 0.11086 0.12144 0.12824 0.12961 0.13348 0.13498 0.14374 0.15292 0.15471 0.15509 0.15981 0.16590 0.16905 0.17888 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2.77146 2.77375 2.80499 2.80995 2.81848 2.82601 2.83620 2.84677 2.86384 2.86782 2.86944 2.88715 2.90253 2.91004 2.91831 2.93442 2.94783 2.95604 2.96235 2.98935 3.03454 3.03658 3.06952 3.13272 3.17030 3.17773 3.22663 3.24526 3.24854 3.27135 3.28217 3.29390 3.30133 3.31471 3.36179 3.37066 3.43286 3.43549 3.43926 3.46089 3.48604 3.52826 3.54221 3.66799 3.71028 3.82670 3.83132 3.96242 4.00296 4.02462 4.05409 4.09209 4.15310 4.15516 4.28460 4.33317 4.34090 4.37278 4.41515 4.45351 4.56169 4.59018 4.64296 4.65109 4.66965 4.72057 4.74938 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 O O O O O O N H N N N 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 H H -0.490955 -0.478862 -0.502582 -0.466199 -0.435304 -0.432067 -0.475287 0.365520 -0.335528 -0.269629 0.327171 -0.067790 0.103622 -0.087323 -0.092482 -0.060409 0.019305 0.022552 0.822631 0.079835 0.344925 -0.130297 -0.079042 0.536605 0.179399 0.191860 0.205053 0.193309 0.191694 0.188643 0.194014 0.186495 0.172645 0.163090 0.139523 0.139422 0.163455 0.154197 0.153619 0.165173 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N N C C C C C C C C C C C C C -0.490955 -0.478862 -0.502582 -0.466199 -0.435304 -0.432067 -0.109766 -0.335528 -0.269629 0.327171 0.329123 0.283021 0.297681 0.290174 0.298731 0.321919 0.325428 0.822631 0.234032 0.344925 0.023321 0.086130 0.536605 1.00000 398.824 -65.501 268.602 28.020 13.923 151.532 436.141 -75.862 341.192 33.170 26.009 178.247 -1.2420 -0.0009 -0.0004 0.0006 4.0359 8.3789 21.7162 22.2997 35.0287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4463 22.1698 34.8174 52.5659 61.6094 69.4333 88.7903 113.9422 131.0957 144.9182 168.8172 179.2304 215.0838 219.8291 248.6482 267.7168 281.8342 296.3881 344.4159 364.7278 379.7230 421.1729 438.5009 466.8012 483.4029 486.5769 504.0733 569.5100 589.3494 592.5130 628.2894 679.8827 685.0964 727.2616 740.8420 745.0205 779.4396 798.4141 815.1474 828.8360 836.9438 863.7125 883.0093 889.9484 910.8976 923.6158 937.3358 959.5103 987.2918 988.2467 1006.7205 1018.6422 1033.1212 1043.4208 1059.3270 1063.4745 1086.8539 1093.2293 1115.7496 1132.9401 1164.8424 1169.0060 1218.3406 1220.7728 1227.8938 1243.4428 1260.3928 1277.8057 1282.6637 1293.1319 1296.9591 1338.8482 1352.6958 1360.6466 1370.1409 1378.0626 1387.9174 1399.4541 1406.6585 1418.5329 1430.0288 1431.2170 1442.6949 1447.3507 1457.4497 1472.8899 1487.5788 1497.2230 1502.0285 1515.0152 1523.2417 1527.6375 1536.4202 1583.4749 1618.5843 1664.4882 1861.1747 3017.2487 3019.7016 3060.4401 3106.3629 3110.2983 3111.5801 3115.1039 3137.3071 3138.3813 3139.0274 3156.0676 3176.2475 3178.5057 3185.0560 3288.8759 3302.8401 3422.0769 6.9301 6.3385 3.5566 7.0842 6.4186 5.6682 6.9599 4.4229 5.9088 5.2474 9.2518 3.8001 6.5872 4.9815 1.9544 5.7586 8.9146 3.1737 2.8660 2.5243 5.8210 4.2000 3.2835 4.5800 7.8023 2.8318 2.2683 6.6211 4.9000 5.2173 2.2805 8.5732 5.2123 11.0615 4.7347 8.7618 6.2211 3.2999 12.1821 1.3117 2.0085 4.3707 2.7816 2.7530 2.2428 1.3676 1.4985 1.7478 2.2794 5.3885 4.4367 2.5076 3.1337 1.2478 1.5607 3.9934 2.5549 2.8937 4.3888 2.7602 4.3697 2.0534 2.0749 1.1001 4.4277 1.1726 3.7125 1.2449 7.2609 3.9414 1.1770 1.1820 1.2701 1.2723 2.3404 1.2922 1.4697 1.5822 1.7697 1.4287 1.6962 1.2875 1.3441 3.3888 1.3234 1.2399 1.0961 1.0799 1.0864 1.0987 1.1198 1.3334 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