Gaussian 16 GINC-PERUTZ STUDENT NEW-compoundopt 6-31G** ES64L-G16RevA.03 24-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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 434.34179999999975 -1 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;3;4;5;6;7;8;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.817,-1.883,.191;-6.441,-1.672,1.406;.321,2.668,1.001;5.49,-1.416,.079;3.493,2.59,1.059;3.5,2.316,-1.211;-2.709,1.952,1.145;7.252,-1.118,-1.371;1.461,.61,.836;-1.545,.015,.671;-5.749,-.758,-.911;7.491,-2.369,.543;-7.746,-2.024,-.885;.858,-.569,1.43;-.425,.279,1.574;.465,1.474,1.128;2.673,.61,.223;3.281,-.544,-.141;2.632,-1.919,.008;4.66,-.631,-.751;3.264,1.92,-.087;-2.62,.892,.527;-3.686,.449,-.448;-3.498,.831,-1.729;-4.798,-.346,.002;-2.362,1.66,-2.266;6.785,-1.592,-.342;-5.003,-.744,1.306;-1.198,.785,-2.705;-6.663,-1.464,-.283;1.316,-.846,2.387;-.766,.367,2.613;3.062,-2.437,.872;2.837,-2.524,-.882;-1.561,-.846,.128;5.121,.354,-.871;4.585,-1.09,-1.745;-4.218,.523,-2.485;-2.016,2.396,-1.531;-2.728,2.24,-3.121;-4.408,-.549,2.188;-1.515,.058,-3.461;-.41,1.405,-3.146;-.756,.234,-1.872;7.06,-2.739,1.383;8.467,-2.598,.383;-8.429,-2.563,-.363;-7.914,-1.926,-1.881; g16 /usr/local/g16/l1.exe "/home/student/Silvia/cefcapene_-1/geom/Gau-423969.inp" -scrdir="/home/student/Silvia/cefcapene_-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 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 23 24 24 25 26 26 26 28 29 29 29 14 19 28 30 16 20 27 21 21 22 27 14 16 17 15 22 35 25 30 27 45 46 30 47 48 15 31 16 32 18 21 19 20 33 34 36 37 23 24 25 26 38 28 29 39 40 41 42 43 44 1.8065 1.8246 1.7144 1.7162 1.2093 1.4121 1.373 1.3471 1.2149 1.2302 1.2254 1.4514 1.3505 1.3582 1.4627 1.3948 1.0181 1.3812 1.3146 1.3731 1.014 1.0152 1.3597 1.0146 1.0148 1.5446 1.0965 1.5553 1.0971 1.3542 1.4702 1.5278 1.5104 1.0953 1.0955 1.0941 1.0974 1.511 1.3499 1.4391 1.5054 1.0885 1.3787 1.5209 1.0962 1.0961 1.0817 1.0957 1.0954 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 28 20 14 14 16 15 15 22 25 27 27 45 30 30 47 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 33 4 4 4 18 18 36 5 5 6 7 7 10 22 22 24 23 23 26 11 11 23 24 24 24 29 29 39 4 4 8 2 2 25 26 26 26 42 42 43 2 2 11 1 2 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 19 30 27 16 17 17 22 35 35 30 45 46 46 47 48 48 9 15 31 15 31 31 14 16 32 16 32 32 9 15 15 18 21 21 19 20 20 18 33 34 33 34 34 18 36 37 36 37 37 6 17 17 10 23 23 24 25 25 26 38 38 23 28 28 29 39 40 39 40 40 8 12 12 25 41 41 42 43 44 43 44 44 11 13 13 93.4723 89.1687 116.4492 97.1694 123.7425 139.0881 122.7103 119.6009 117.6834 108.8523 121.4564 121.3578 117.1857 121.8133 121.7765 116.4101 108.6389 116.3858 115.1081 86.4041 112.8842 113.8446 118.6439 113.5658 111.1708 85.3985 112.9861 112.8186 134.1687 136.1007 89.5688 121.4636 116.993 121.4765 123.368 124.5798 112.0489 114.4945 108.7076 106.1722 109.6211 109.7739 107.8304 109.3465 108.498 109.8795 112.1553 109.1171 107.8175 126.2953 109.3981 124.3066 123.0695 121.7164 115.2139 115.5376 120.3519 124.1021 126.8309 119.1368 114.0313 119.3479 115.8943 124.7578 111.3266 111.6388 108.5231 109.7695 109.5621 105.8512 124.5644 111.0912 124.3444 109.6427 120.7593 129.598 111.0665 109.9463 112.3223 107.8124 107.9741 107.5468 116.4421 119.264 124.2939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 30 30 28 28 27 27 27 20 20 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 35 35 35 15 15 35 35 30 30 25 25 45 45 46 46 47 47 48 48 1 1 1 9 9 9 31 31 31 10 10 14 14 32 32 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 22 22 25 25 22 22 24 24 23 23 23 38 38 38 11 11 23 23 24 24 24 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 14 14 14 19 19 19 28 28 30 30 20 20 20 27 27 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 25 25 30 30 27 27 27 27 30 30 30 30 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 29 9 15 31 18 33 34 25 41 11 13 18 36 37 8 12 1 15 31 1 15 31 3 15 3 15 18 21 18 21 14 16 32 14 16 32 7 23 7 23 23 28 2 13 4 8 4 8 2 11 2 11 10 16 32 10 16 32 10 16 32 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 33 34 1 33 34 4 36 37 4 36 37 24 25 24 25 26 38 26 38 11 28 11 28 29 39 40 29 39 40 2 41 2 41 42 43 44 42 43 44 42 43 44 61.0602 156.4218 -66.6217 -46.7379 76.2099 -168.0174 -0.0036 179.9322 0.0067 179.9725 179.9475 -57.4419 60.2084 0.063 179.9954 126.3343 9.6713 -104.7306 -53.6675 -170.3304 75.2677 174.6467 -9.5854 -5.3511 170.4168 14.8402 -168.0936 -165.1624 11.9038 -166.0572 -68.0952 60.4147 14.8008 112.7627 -118.7274 0.0561 -179.7823 179.2138 -0.6246 -179.9722 0.0046 -0.0076 -179.9715 0.0488 179.9814 179.9872 -0.0802 0.0038 179.9667 -179.932 0.031 -2.9953 -117.3929 129.7469 106.0489 -8.3486 -121.2089 -140.484 105.1185 -7.7418 65.2695 -110.3522 -175.4184 8.9598 -62.391 121.9872 4.486 -176.2298 -172.4486 6.8356 62.8899 -117.0831 -120.0443 59.9827 19.0357 -103.4176 138.3136 -160.3285 77.2183 -41.0506 120.2719 -0.1279 -119.5211 -60.3731 179.2272 59.834 91.2182 -89.7936 -88.941 90.0472 -1.0925 178.5204 179.962 -0.4252 -178.9454 1.08 -0.0479 179.9775 89.9753 -33.0845 -149.3684 -89.6545 147.2857 31.0018 0.0002 -179.9282 179.9755 0.0472 57.4015 176.645 -63.6383 -178.4749 -59.2314 60.4853 -62.6423 56.6012 176.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 61 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00205 0.00254 0.00323 0.00426 0.00473 0.00484 0.00592 0.00700 0.00759 0.00919 0.00938 0.01170 0.01292 0.01500 0.01582 0.01697 0.01767 0.01873 0.01936 0.01956 0.01975 0.02027 0.02062 0.02080 0.02154 0.02266 0.02346 0.03261 0.03560 0.03953 0.04133 0.04307 0.04736 0.05020 0.05096 0.05551 0.05560 0.05642 0.06290 0.06806 0.07099 0.07130 0.07670 0.07831 0.08066 0.08510 0.09366 0.10589 0.11437 0.11971 0.12170 0.12623 0.12922 0.14092 0.15049 0.15640 0.15791 0.15917 0.15943 0.16008 0.16022 0.16082 0.16108 0.16214 0.18137 0.20319 0.21169 0.21486 0.21998 0.22306 0.22385 0.22921 0.23434 0.23686 0.23941 0.24490 0.24636 0.24798 0.24993 0.25063 0.25191 0.25376 0.25492 0.25815 0.26303 0.26536 0.27209 0.27525 0.28571 0.29579 0.29955 0.30486 0.30971 0.31526 0.32116 0.32553 0.33507 0.33861 0.33933 0.34026 0.34084 0.34137 0.34169 0.34195 0.34199 0.34258 0.34501 0.34647 0.34877 0.35016 0.35828 0.36153 0.37639 0.40464 0.41451 0.43172 0.44754 0.45187 0.45230 0.45990 0.46130 0.46667 0.47021 0.47433 0.48967 0.50007 0.50827 0.54551 0.57645 0.59878 0.61004 0.66072 0.68065 0.92753 0.93321 0.94041 0.99787 -1.56427411e-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 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 3.46281 3.48956 3.29984 3.35505 2.28983 2.75794 2.55875 2.36892 2.37513 2.32683 2.31166 2.76305 2.61738 2.65821 2.70658 2.58771 1.90962 2.62887 2.46107 2.57623 1.90668 1.90529 2.58669 1.90979 1.91287 2.95215 2.06438 2.93380 2.06237 2.55850 2.93197 2.86981 2.83826 2.06866 2.06847 2.05599 2.07053 2.84841 2.55122 2.78925 2.83986 2.05703 2.58511 2.90992 2.06604 2.07755 2.03754 2.06934 2.06752 2.06920 1.62833 1.53966 2.01851 1.65949 2.21754 2.33174 2.13638 2.07755 2.06516 1.94266 2.07478 2.03427 2.04606 2.04776 1.99062 1.98420 1.93303 2.05245 1.91239 1.53815 1.97576 2.02438 2.09944 2.03303 1.88033 1.48084 1.96241 1.98715 2.33392 2.35322 1.59419 2.07004 2.00601 2.20518 2.18121 2.12088 1.98102 2.02953 1.88897 1.82898 1.93531 1.91054 1.86075 1.87517 1.92287 1.88177 1.94537 1.93957 1.89810 2.25124 1.99185 2.03993 2.13598 2.14188 2.00522 2.13791 2.02686 2.11735 2.25232 2.02125 2.00895 2.07543 2.01408 2.19365 1.96205 1.95485 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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 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 23 24 24 25 26 26 26 28 29 29 29 14 19 28 30 16 20 27 21 21 22 27 14 16 17 15 22 35 25 30 27 45 46 30 47 48 15 31 16 32 18 21 19 20 33 34 36 37 23 24 25 26 38 28 29 39 40 41 42 43 44 1.8324 1.8466 1.7462 1.7754 1.2117 1.4594 1.354 1.2536 1.2569 1.2313 1.2233 1.4621 1.3851 1.4067 1.4323 1.3694 1.0105 1.3911 1.3023 1.3633 1.009 1.0082 1.3688 1.0106 1.0122 1.5622 1.0924 1.5525 1.0914 1.3539 1.5515 1.5186 1.5019 1.0947 1.0946 1.088 1.0957 1.5073 1.3501 1.476 1.5028 1.0885 1.368 1.5399 1.0933 1.0994 1.0782 1.095 1.0941 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 28 20 14 14 16 15 15 22 25 27 27 45 30 30 47 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 33 4 4 4 18 18 36 5 5 6 7 7 10 22 22 24 23 23 26 11 11 23 24 24 24 29 29 39 4 4 8 2 2 25 26 26 26 42 42 43 2 2 11 1 2 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 19 30 27 16 17 17 22 35 35 30 45 46 46 47 48 48 9 15 31 15 31 31 14 16 32 16 32 32 9 15 15 18 21 21 19 20 20 18 33 34 33 34 34 18 36 37 36 37 37 6 17 17 10 23 23 24 25 25 26 38 38 23 28 28 29 39 40 39 40 40 8 12 12 25 41 41 42 43 44 43 44 44 11 13 13 93.2963 88.2162 115.6524 95.0818 127.0554 133.5986 122.4054 119.0349 118.3247 111.3061 118.876 116.5553 117.2306 117.3278 114.054 113.6862 110.7547 117.5969 109.5717 88.1297 113.2026 115.9887 120.2891 116.4842 107.7348 84.846 112.438 113.8552 133.7239 134.8293 91.3406 118.6046 114.9361 126.3473 124.9743 121.5172 113.5043 116.2835 108.23 104.7929 110.8853 109.466 106.6132 107.4393 110.1721 107.8176 111.4617 111.1289 108.7532 128.9867 114.1245 116.8795 122.3825 122.7209 114.8904 122.4932 116.1304 121.3151 129.0483 115.8093 115.1046 118.9131 115.3981 125.6868 112.4173 112.0045 107.5402 109.8642 108.1998 106.5427 124.5084 110.5446 124.9154 110.4593 120.9296 128.5638 111.1331 110.5722 111.3485 107.9849 107.6599 107.9993 114.6198 120.8623 124.4036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 30 30 28 28 27 27 27 20 20 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 35 35 35 15 15 35 35 30 30 25 25 45 45 46 46 47 47 48 48 1 1 1 9 9 9 31 31 31 10 10 14 14 32 32 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 22 22 25 25 22 22 24 24 23 23 23 38 38 38 11 11 23 23 24 24 24 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 14 14 19 19 19 28 28 30 30 20 20 20 27 27 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 25 25 30 30 27 27 27 27 30 30 30 30 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 9 15 31 18 33 34 25 41 11 13 18 36 37 8 12 1 15 31 1 15 31 3 15 3 15 18 21 18 21 14 16 32 14 16 32 7 23 7 23 23 28 2 13 4 8 4 8 2 11 2 11 10 16 32 10 16 32 10 16 32 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 33 34 1 33 34 4 36 37 4 36 37 24 25 24 25 26 38 26 38 11 28 11 28 29 39 40 29 39 40 2 41 2 41 42 43 44 42 43 44 42 43 54.8058 153.9376 -70.7779 -46.8189 78.7217 -167.8054 -0.1975 177.508 0.152 176.4311 168.0206 -70.3801 48.1638 0.0432 -177.993 112.7808 -6.1194 -123.7011 -46.3929 -165.2931 77.1253 -170.3896 6.1562 -13.4561 163.0897 11.8462 -164.5519 -138.8779 44.724 130.0264 -129.9073 -0.5814 -55.6391 44.4272 173.7531 -7.3712 173.5069 178.2559 -0.866 179.4134 -0.1019 -0.0608 -176.1894 -16.4548 165.5187 -165.7483 16.2252 28.9598 -155.1407 165.4998 -18.6007 10.7042 -107.062 139.2296 123.224 5.4579 -108.2505 -121.7758 120.458 6.7496 49.33 -127.1502 170.719 -5.7612 -77.0003 106.5196 1.0825 -178.1228 177.0268 -2.1785 40.0857 -140.9259 -135.9877 43.0006 23.8608 -100.3256 142.3238 -156.878 78.9356 -38.415 121.5761 0.7867 -120.698 -57.7138 -178.5032 60.0121 121.9309 -55.2551 -58.9505 123.8635 -0.564 -178.1927 176.4787 -1.15 -177.2786 2.1823 5.4996 -175.0395 123.5171 -0.7573 -117.4885 -58.8404 176.8853 60.1541 0.2151 -177.2676 -179.2625 3.2548 55.6522 175.563 -64.3664 -178.898 -58.9872 61.0834 -62.9554 56.9554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 434.34179999999975 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0.24529 0.25004 0.25884 0.26370 0.27184 0.27540 0.28311 0.29127 0.30541 0.32829 0.33853 0.34431 0.35025 0.35068 0.35719 0.36066 0.36977 0.37387 0.37671 0.38294 0.38926 0.39762 0.40632 0.41572 0.42543 0.44178 0.45224 0.47310 0.47833 0.49153 0.49973 0.50580 0.50732 0.51714 0.52624 0.53582 0.53828 0.54130 0.54698 0.54877 0.55666 0.56213 0.56399 0.57168 0.57597 0.58369 0.58812 0.59634 0.60019 0.61181 0.61309 0.62258 0.62504 0.63487 0.63726 0.64859 0.65378 0.65776 0.66057 0.66918 0.67266 0.68124 0.68452 0.68871 0.69793 0.70467 0.71160 0.72190 0.72718 0.73175 0.73441 0.75250 0.76039 0.76502 0.77128 0.77766 0.77937 0.79207 0.79371 0.80024 0.80512 0.81423 0.81490 0.82132 0.82636 0.82989 0.83643 0.84488 0.84591 0.85013 0.85414 0.85549 0.85919 0.86122 0.86489 0.86841 0.87056 0.87293 0.88273 0.88652 0.89110 0.89956 0.91076 0.91718 0.92330 0.92709 0.93419 0.93928 0.95004 0.95286 0.95994 0.96792 0.97127 0.97783 0.98242 0.98577 0.98879 0.99800 1.00061 1.00096 1.01779 1.02191 1.02940 1.03318 1.04885 1.05360 1.06284 1.06893 1.07045 1.07829 1.08816 1.09137 1.09719 1.10350 1.12609 1.13154 1.13490 1.14864 1.15601 1.16570 1.18407 1.19340 1.20470 1.21543 1.22164 1.23142 1.24999 1.27664 1.28080 1.29805 1.31170 1.31456 1.31829 1.32663 1.33299 1.36040 1.36304 1.36896 1.37653 1.38798 1.40135 1.40287 1.40969 1.42692 1.43779 1.45651 1.46483 1.47299 1.48133 1.50198 1.51809 1.52631 1.53220 1.55093 1.56184 1.57677 1.58540 1.59991 1.60858 1.62232 1.63389 1.63623 1.64663 1.65339 1.66514 1.67433 1.68470 1.68793 1.69221 1.71038 1.71447 1.72352 1.73504 1.75279 1.75980 1.77765 1.78005 1.78513 1.80093 1.80483 1.80709 1.81965 1.82701 1.83033 1.84089 1.84640 1.84748 1.85648 1.85850 1.88070 1.88415 1.89078 1.89965 1.90429 1.91784 1.92220 1.93119 1.93708 1.94014 1.94665 1.95215 1.96361 1.96766 1.97351 1.98436 1.98842 1.99444 1.99640 2.00179 2.02190 2.04120 2.04275 2.05165 2.05237 2.06568 2.07401 2.07865 2.08312 2.09414 2.09995 2.10886 2.11340 2.11818 2.12451 2.13100 2.14405 2.14794 2.15495 2.16837 2.18232 2.18463 2.19342 2.20307 2.21165 2.22988 2.23288 2.23953 2.24473 2.24729 2.26070 2.27111 2.27793 2.30176 2.30452 2.31505 2.32690 2.33652 2.35089 2.36601 2.36880 2.38529 2.39586 2.40300 2.40688 2.43049 2.43436 2.43616 2.44508 2.45414 2.46582 2.47814 2.48381 2.49468 2.49991 2.52030 2.52594 2.53304 2.54464 2.55088 2.55512 2.56880 2.57611 2.58207 2.58842 2.59588 2.61120 2.61937 2.63080 2.64827 2.65261 2.65724 2.67054 2.68233 2.68671 2.69331 2.70542 2.70829 2.72328 2.72876 2.73983 2.74217 2.75389 2.75609 2.76860 2.78794 2.80185 2.81180 2.81964 2.83433 2.85159 2.86958 2.87146 2.88316 2.89369 2.89490 2.90200 2.92245 2.93099 2.93534 2.94894 2.97147 2.97624 2.97831 2.98744 3.00578 3.01584 3.06639 3.08868 3.09906 3.11677 3.14746 3.15501 3.19708 3.23098 3.24464 3.27264 3.29701 3.30740 3.31556 3.33397 3.33954 3.36509 3.37162 3.43581 3.44695 3.45130 3.45428 3.48793 3.49144 3.51584 3.55268 3.55653 3.56992 3.90452 3.94555 3.95215 3.98888 4.02971 4.05049 4.05722 4.08048 4.12511 4.15044 4.16781 4.20364 4.21127 4.24419 4.25268 4.29791 4.31286 4.36302 4.38598 4.41384 4.42212 4.44220 4.48171 4.49445 4.54059 4.61119 4.63374 4.69414 4.73825 4.95817 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 48 S S O 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 H H H H H H H H H H H H H H H H H H 0.064161 0.203980 -0.515625 -0.499231 -0.635121 -0.635920 -0.552749 -0.562095 -0.483835 -0.497566 -0.526610 -0.631628 -0.627811 -0.065451 -0.059715 0.592803 0.203461 0.011817 -0.389287 0.011307 0.481203 0.509158 0.006467 -0.095009 0.289698 -0.232287 0.764748 -0.356358 -0.324404 0.285521 0.167331 0.173360 0.168220 0.156016 0.297770 0.135860 0.119664 0.114745 0.111464 0.124873 0.150618 0.114767 0.114041 0.114082 0.298999 0.298804 0.305307 0.300458 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -19.3108 -14.5934 2.4186 24.3254 -232.9498 -222.8474 -187.0273 -36.4222 47.2905 -11.6814 -18.6750 -8.5726 27.2475 -36.4222 47.2905 -11.6814 -737.1346 39.7144 -4.4847 -112.0765 -332.0418 155.1449 11.8153 26.2877 11.0546 -49.5693 -18615.2416 -4016.4661 -1660.8025 -96.7169 2264.3036 -708.8831 280.5802 20.9582 293.6601 -4126.2041 -3829.5292 -894.8325 -373.6917 131.5200 -210.6106 0 -2180.3213975 2.392E-9 1.99E-6 -13.8843773,-6.3734899,20.2578672,-27.0790258,35.1593272,-8.6848228 C01 [X(C17H18N5O6S2)] -7.598647 -6.2714764 1.0017191 0.000000188 -0.000000232 -0.000001836 0.000000370 -0.000003982 -0.000004181 -0.000000796 0.000000584 0.000004252 0.000000338 0.000000460 -0.000001202 -0.000001007 -0.000000523 0.000004953 -0.000000520 0.000002627 0.000003956 -0.000000684 -0.000003791 0.000001398 0.000000602 0.000003002 -0.000001468 -0.000000184 -0.000000554 0.000001756 -0.000000268 -0.000001044 0.000000778 0.000000277 -0.000000783 -0.000002322 0.000000627 -0.000000038 -0.000002676 0.000000840 -0.000001058 -0.000004531 -0.000000308 -0.000002069 0.000000159 -0.000000462 -0.000001705 0.000001403 -0.000000605 -0.000000776 0.000003157 -0.000000705 0.000000425 0.000001876 0.000000151 0.000000671 -0.000000032 0.000000623 0.000000109 -0.000001905 0.000000214 0.000001763 -0.000000204 -0.000000537 0.000000982 0.000003700 -0.000000442 -0.000002143 0.000000620 -0.000000055 -0.000000925 0.000000261 -0.000000085 0.000000711 0.000000996 0.000000154 -0.000001853 -0.000001200 -0.000000399 0.000001744 0.000002762 0.000000432 0.000001432 -0.000001982 0.000000039 -0.000003570 -0.000002365 -0.000000054 0.000003863 0.000002374 0.000000320 -0.000001955 -0.000003576 -0.000000351 -0.000003106 -0.000000020 -0.000000741 -0.000003272 0.000002030 0.000000282 -0.000001220 -0.000002407 0.000000687 0.000001234 -0.000002884 -0.000000028 0.000000321 0.000000355 -0.000000024 0.000002199 0.000001268 0.000000507 0.000003067 -0.000000917 0.000000036 0.000001326 0.000000529 -0.000000550 0.000000969 0.000003313 -0.000000578 0.000001712 0.000003964 -0.000000072 -0.000004594 -0.000002065 0.000000146 0.000004621 0.000001846 -0.000000230 0.000004571 0.000003648 0.000000192 0.000003908 0.000001281 0.000000375 -0.000001433 -0.000002666 0.000000636 0.000000382 -0.000003049 0.000000832 -0.000002067 -0.000005232 0.000000817 0.000000007 -0.000003917 434.34179999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;3;4;5;6;7;8;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9566,-1.6705,.1825;-6.0739,-2.4983,1.398;.7608,2.7546,-.3822;5.6526,-1.6698,.5346;3.7899,2.8421,.8137;4.6993,2.028,-1.0952;-2.8982,.9765,1.868;7.36,-2.0989,-.917;1.8355,.8667,.6117;-1.3821,.4661,.2437;-5.7211,-1.0963,-.7664;7.3282,-2.9892,1.1973;-7.5138,-2.627,-.9321;.9562,-.1444,1.1968;-.2319,.8516,1.0051;.8135,1.74,.2783;3.1443,.677,.1323;3.5995,-.5882,-.0262;2.7936,-1.8447,.2534;4.9994,-.8662,-.4937;3.9581,1.9805,-.0813;-2.659,.6209,.7137;-3.7446,.3032,-.2826;-3.8569,.9483,-1.4632;-4.7279,-.7169,.1308;-3.0077,2.0553,-2.0217;6.8335,-2.2291,.1794;-4.7561,-1.354,1.341;-2.4074,1.6994,-3.3943;-6.4965,-2.0095,-.2557;1.2119,-.3914,2.2297;-.5835,1.2676,1.9508;3.0599,-2.2708,1.2259;3.0314,-2.6051,-.4972;-1.2565,.1457,-.7064;5.5543,.055,-.6587;4.9976,-1.4474,-1.4226;-4.6991,.653,-2.0864;-2.2112,2.3481,-1.3325;-3.6528,2.9366,-2.1472;-4.1203,-1.1979,2.1977;-3.1903,1.4213,-4.1076;-1.8612,2.5525,-3.8079;-1.7121,.8568,-3.319;6.9525,-2.8648,2.1254;8.2948,-3.2665,1.1241;-8.2713,-3.009,-.3829;-7.8211,-2.1299,-1.7586; Gaussian 16 GINC-PERUTZ STUDENT 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 0 434.34179999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;3;4;5;6;7;8;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9566,-1.6705,.1825;-6.0739,-2.4983,1.398;.7608,2.7546,-.3822;5.6526,-1.6698,.5346;3.7899,2.8421,.8137;4.6993,2.028,-1.0952;-2.8982,.9765,1.868;7.36,-2.0989,-.917;1.8355,.8667,.6117;-1.3821,.4661,.2437;-5.7211,-1.0963,-.7664;7.3282,-2.9892,1.1973;-7.5138,-2.627,-.9321;.9562,-.1444,1.1968;-.2319,.8516,1.0051;.8135,1.74,.2783;3.1443,.677,.1323;3.5995,-.5882,-.0262;2.7936,-1.8447,.2534;4.9994,-.8662,-.4937;3.9581,1.9805,-.0813;-2.6589,.6209,.7137;-3.7446,.3032,-.2826;-3.8569,.9483,-1.4632;-4.7279,-.7169,.1308;-3.0077,2.0553,-2.0217;6.8335,-2.2291,.1794;-4.7561,-1.354,1.341;-2.4074,1.6994,-3.3943;-6.4965,-2.0095,-.2557;1.2119,-.3914,2.2297;-.5835,1.2676,1.9508;3.0599,-2.2708,1.2259;3.0314,-2.6051,-.4972;-1.2565,.1457,-.7065;5.5543,.055,-.6587;4.9976,-1.4474,-1.4226;-4.6991,.653,-2.0864;-2.2112,2.3481,-1.3325;-3.6528,2.9366,-2.1472;-4.1203,-1.1979,2.1977;-3.1903,1.4213,-4.1076;-1.8612,2.5525,-3.8079;-1.7121,.8568,-3.319;6.9525,-2.8648,2.1254;8.2948,-3.2665,1.1241;-8.2713,-3.009,-.3829;-7.8211,-2.1299,-1.7586; 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 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 23 24 24 25 26 26 26 28 29 29 29 14 19 28 30 16 20 27 21 21 22 27 14 16 17 15 22 35 25 30 27 45 46 30 47 48 15 31 16 32 18 21 19 20 33 34 36 37 23 24 25 26 38 28 29 39 40 41 42 43 44 1.8324 1.8466 1.7462 1.7754 1.2117 1.4594 1.354 1.2536 1.2569 1.2313 1.2233 1.4621 1.3851 1.4067 1.4323 1.3694 1.0105 1.3911 1.3023 1.3633 1.009 1.0082 1.3688 1.0106 1.0122 1.5622 1.0924 1.5525 1.0914 1.3539 1.5515 1.5186 1.5019 1.0947 1.0946 1.088 1.0957 1.5073 1.3501 1.476 1.5028 1.0885 1.368 1.5399 1.0933 1.0994 1.0782 1.095 1.0941 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 28 20 14 14 16 15 15 22 25 27 27 45 30 30 47 1 1 1 9 9 15 10 10 10 14 14 16 3 3 9 9 9 18 17 17 19 1 1 1 18 18 33 4 4 4 18 18 36 5 5 6 7 7 10 22 22 24 23 23 26 11 11 23 24 24 24 29 29 39 4 4 8 2 2 25 26 26 26 42 42 43 2 2 11 1 2 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 19 30 27 16 17 17 22 35 35 30 45 46 46 47 48 48 9 15 31 15 31 31 14 16 32 16 32 32 9 15 15 18 21 21 19 20 20 18 33 34 33 34 34 18 36 37 36 37 37 6 17 17 10 23 23 24 25 25 26 38 38 23 28 28 29 39 40 39 40 40 8 12 12 25 41 41 42 43 44 43 44 44 11 13 13 93.2963 88.2162 115.6524 95.0818 127.0554 133.5986 122.4054 119.0349 118.3247 111.3061 118.876 116.5553 117.2306 117.3278 114.054 113.6862 110.7547 117.5969 109.5717 88.1297 113.2026 115.9887 120.2891 116.4842 107.7348 84.846 112.438 113.8552 133.7239 134.8293 91.3406 118.6046 114.9361 126.3473 124.9743 121.5172 113.5043 116.2835 108.23 104.7929 110.8853 109.466 106.6132 107.4393 110.1721 107.8176 111.4617 111.1289 108.7532 128.9867 114.1245 116.8795 122.3825 122.7209 114.8904 122.4932 116.1304 121.3151 129.0483 115.8093 115.1046 118.9131 115.3981 125.6868 112.4173 112.0045 107.5402 109.8642 108.1998 106.5427 124.5084 110.5446 124.9154 110.4593 120.9296 128.5638 111.1331 110.5722 111.3485 107.9849 107.6599 107.9993 114.6198 120.8623 124.4036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 14 14 14 30 30 28 28 27 27 27 20 20 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 35 35 35 15 15 35 35 30 30 25 25 45 45 46 46 47 47 48 48 1 1 1 9 9 9 31 31 31 10 10 14 14 32 32 9 9 21 21 9 9 18 18 17 17 17 20 20 20 17 17 17 19 19 19 7 7 10 10 22 22 25 25 22 22 24 24 23 23 23 38 38 38 11 11 23 23 24 24 24 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 14 14 14 19 19 19 28 28 30 30 20 20 20 27 27 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 25 25 30 30 27 27 27 27 30 30 30 30 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 29 9 15 31 18 33 34 25 41 11 13 18 36 37 8 12 1 15 31 1 15 31 3 15 3 15 18 21 18 21 14 16 32 14 16 32 7 23 7 23 23 28 2 13 4 8 4 8 2 11 2 11 10 16 32 10 16 32 10 16 32 3 9 3 9 3 9 19 20 19 20 5 6 5 6 1 33 34 1 33 34 4 36 37 4 36 37 24 25 24 25 26 38 26 38 11 28 11 28 29 39 40 29 39 40 2 41 2 41 42 43 44 42 43 44 42 43 44 54.8058 153.9376 -70.7779 -46.8189 78.7217 -167.8054 -0.1975 177.508 0.152 176.4311 168.0206 -70.3801 48.1638 0.0432 -177.993 112.7808 -6.1194 -123.7011 -46.3929 -165.2931 77.1253 -170.3896 6.1562 -13.4561 163.0897 11.8462 -164.5519 -138.8779 44.724 130.0264 -129.9073 -0.5814 -55.6391 44.4272 173.7531 -7.3712 173.5069 178.2559 -0.866 179.4134 -0.1019 -0.0608 -176.1894 -16.4548 165.5187 -165.7483 16.2252 28.9598 -155.1407 165.4998 -18.6007 10.7042 -107.062 139.2296 123.224 5.4579 -108.2505 -121.7758 120.458 6.7496 49.33 -127.1502 170.719 -5.7612 -77.0003 106.5196 1.0825 -178.1228 177.0268 -2.1785 40.0857 -140.9259 -135.9877 43.0006 23.8608 -100.3256 142.3238 -156.878 78.9356 -38.415 121.5761 0.7867 -120.698 -57.7138 -178.5032 60.0121 121.9309 -55.2551 -58.9505 123.8635 -0.564 -178.1927 176.4787 -1.15 -177.2786 2.1823 5.4996 -175.0395 123.5171 -0.7573 -117.4885 -58.8404 176.8853 60.1541 0.2151 -177.2676 -179.2625 3.2548 55.6522 175.563 -64.3664 -178.898 -58.9872 61.0834 -62.9554 56.9554 177.026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00137 0.00231 0.00257 0.00301 0.00315 0.00372 0.00418 0.00463 0.00528 0.00548 0.00577 0.00776 0.00977 0.00998 0.01266 0.01302 0.01389 0.01410 0.01486 0.01585 0.01660 0.01924 0.02169 0.02198 0.02291 0.03154 0.03267 0.03309 0.03387 0.03611 0.04091 0.04235 0.04392 0.04422 0.04571 0.04644 0.04913 0.05274 0.05482 0.05604 0.05853 0.06190 0.06743 0.07151 0.07726 0.07768 0.08094 0.09100 0.09262 0.09392 0.09486 0.10752 0.10767 0.11388 0.11904 0.12083 0.12106 0.12224 0.12226 0.12590 0.13191 0.13372 0.13825 0.15245 0.15276 0.15666 0.15960 0.16298 0.16430 0.17137 0.17704 0.18221 0.18732 0.19060 0.19192 0.19473 0.19784 0.19947 0.20503 0.20905 0.21463 0.22422 0.22578 0.22620 0.23101 0.23281 0.23797 0.24616 0.25539 0.26487 0.27702 0.28085 0.28433 0.29240 0.30204 0.30474 0.31375 0.31540 0.32647 0.33050 0.33124 0.33373 0.33592 0.33797 0.34023 0.34118 0.34229 0.34240 0.34549 0.34578 0.35690 0.35840 0.35927 0.36808 0.37921 0.38481 0.38761 0.39642 0.42777 0.44179 0.44729 0.45137 0.46985 0.47167 0.47378 0.47783 0.48424 0.49515 0.51078 0.58694 0.58743 0.59917 0.60189 0.76354 0.79857 0.82960 0.84733 Angle between quadratic step and forces= 79.49 degrees. 1 2 0.00002076 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 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 3.46281 3.48956 3.29984 3.35505 2.28983 2.75794 2.55875 2.36892 2.37513 2.32683 2.31166 2.76305 2.61738 2.65821 2.70658 2.58771 1.90962 2.62887 2.46107 2.57623 1.90668 1.90529 2.58669 1.90979 1.91287 2.95215 2.06438 2.93380 2.06237 2.55850 2.93197 2.86981 2.83826 2.06866 2.06847 2.05599 2.07053 2.84841 2.55122 2.78925 2.83986 2.05703 2.58511 2.90992 2.06604 2.07755 2.03754 2.06934 2.06752 2.06920 1.62833 1.53966 2.01851 1.65949 2.21754 2.33174 2.13638 2.07755 2.06516 1.94266 2.07478 2.03427 2.04606 2.04776 1.99062 1.98420 1.93303 2.05245 1.91239 1.53815 1.97576 2.02438 2.09944 2.03303 1.88033 1.48084 1.96241 1.98715 2.33392 2.35322 1.59419 2.07004 2.00601 2.20518 2.18121 2.12088 1.98102 2.02953 1.88897 1.82898 1.93531 1.91054 1.86075 1.87517 1.92287 1.88177 1.94537 1.93957 1.89810 2.25124 1.99185 2.03993 2.13598 2.14188 2.00522 2.13791 2.02686 2.11735 2.25232 2.02125 2.00895 2.07543 2.01408 2.19365 1.96205 1.95485 1.87693 1.91749 1.88844 1.85952 2.17308 1.92937 2.18018 1.92788 2.11062 2.24386 1.93964 1.92985 1.94340 1.88469 1.87902 1.88494 2.00049 2.10944 2.17125 0.95654 2.68672 -1.23531 -0.81714 1.37395 -2.92876 -0.00345 3.09810 0.00265 3.07930 2.93251 -1.22837 0.84062 0.00075 -3.10656 1.96840 -0.10680 -2.15899 -0.80971 -2.88491 1.34609 -2.97386 0.10745 -0.23485 2.84645 0.20676 -2.87197 -2.42388 0.78058 2.26939 -2.26731 -0.01015 -0.97108 0.77540 3.03256 -0.12865 3.02827 3.11115 -0.01511 3.13135 -0.00178 -0.00106 -3.07508 -0.28719 2.88885 -2.89285 0.28318 0.50544 -2.70772 2.88852 -0.32464 0.18682 -1.86858 2.43002 2.15067 0.09526 -1.88933 -2.12539 2.10239 0.11780 0.86097 -2.21919 2.97961 -0.10055 -1.34391 1.85912 0.01889 -3.10883 3.08970 -0.03802 0.69963 -2.45962 -2.37343 0.75050 0.41645 -1.75101 2.48402 -2.73804 1.37769 -0.67047 2.12190 0.01373 -2.10658 -1.00730 -3.11547 1.04741 2.12810 -0.96438 -1.02888 2.16183 -0.00984 -3.11005 3.08013 -0.02007 -3.09410 0.03809 0.09599 -3.05502 2.15578 -0.01322 -2.05056 -1.02696 3.08723 1.04989 0.00375 -3.09390 -3.12872 0.05681 0.97131 3.06415 -1.12341 -3.12236 -1.02952 1.06611 -1.09878 0.99406 3.08969 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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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7.582562 8.350958 6.933859 4.981122 4.586281 3.471833 5.866892 2.179953 10.693851 7.081840 1.094083 7.410535 7.386655 6.037055 8.533464 7.842049 3.972035 8.434666 8.290397 3.824321 2.508368 2.472993 7.432117 1.770873 0.000000 5.076432 7.247846 4.282708 8.687545 7.161875 6.886468 5.322181 9.839154 5.294931 3.599197 5.138274 10.812766 7.175889 5.339898 4.570404 4.483234 5.960613 6.414354 6.353064 7.483053 6.625484 4.149012 3.695533 2.837628 4.844864 2.190383 9.735978 5.989096 1.094975 6.363167 6.395008 5.404957 7.294566 6.515234 2.745669 7.779533 7.343429 3.237711 2.533620 3.076533 6.360451 1.767936 1.770977 0.000000 6.415022 13.051844 8.729431 2.376642 6.655150 6.276035 10.576313 3.163699 6.511495 9.170716 13.119094 1.008970 14.787795 6.649717 8.165987 7.893315 5.569484 4.588586 4.673547 3.830006 6.108476 10.321047 11.413269 12.010882 12.042635 11.858036 2.050626 11.831702 11.785897 13.684943 6.251672 8.596430 4.039109 4.724511 9.190791 4.269857 4.291729 12.879227 11.095287 12.821296 11.197786 12.653015 11.926096 10.888915 0.000000 7.568524 14.391756 9.761313 3.142934 7.596362 6.773790 11.993267 2.530502 7.685590 10.409103 14.308306 1.008238 15.954521 7.975405 9.469826 9.041617 6.562171 5.526503 5.748283 4.386138 6.913121 11.630330 12.635950 13.119500 13.307049 12.882721 2.025848 13.192004 12.633783 14.908567 7.723697 10.003235 5.329665 5.547008 10.306342 4.660601 4.546017 13.946690 12.162818 13.853727 12.631881 13.463057 12.701490 11.699625 1.722071 0.000000 9.341576 2.874226 10.714347 14.018200 13.458823 13.932542 7.058422 15.666852 10.870076 7.741415 3.210795 15.679303 1.010616 9.790226 9.025674 10.272475 12.006987 12.120329 11.144153 13.443083 13.211560 6.773294 5.610025 6.026161 4.251243 7.485849 15.135340 4.250648 8.100852 2.040866 10.178826 9.101593 11.468635 11.310482 7.698328 14.163744 13.400814 5.391907 8.144054 7.732623 5.212599 7.701780 9.151514 8.160137 15.429764 16.636459 0.000000 9.001478 3.626628 9.970025 13.675187 12.890031 13.209436 6.858355 15.204413 10.385019 7.225555 2.542220 15.458836 1.012248 9.471944 8.609484 9.678915 11.475807 11.653638 10.807442 12.944616 12.588058 6.350358 4.971620 5.027712 3.890252 6.383867 14.782495 4.427668 6.829948 2.006943 10.026157 8.814001 11.283769 10.935875 7.027050 13.597248 12.841206 4.195111 7.190667 6.572322 5.497049 6.290733 7.851447 6.976748 15.293322 16.411056 1.693494 0.000000 0.2551031 0.0538254 0.0487282 1 -2180.32139754 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 2.87D+02 7.10D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 6.63D+01 8.01D-01. 144 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 7.62D-01 9.28D-02. 144 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 4.08D-03 6.49D-03. 144 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 9.29D-06 3.12D-04. 128 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 1.16D-08 8.95D-06. 37 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 1.21D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 1.20D-14 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 888 with 147 vectors. Isotropic polarizability for W= 0.000000 354.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT23661.500S 2025-11-24T21:17:20.000 -19.12015 -19.06494 -19.06434 -14.38060 -14.37772 -14.36051 -14.35355 -14.32531 -10.33421 -10.30370 -10.30160 -10.29044 -10.26255 -10.25654 -10.24879 -10.23463 -10.22967 -10.22352 -10.22302 -10.20974 -10.20810 -10.19986 -10.19951 -10.19075 -10.17826 -7.97289 -7.94325 -5.93705 -5.93352 -5.92936 -5.90796 -5.90522 -5.89783 -1.09731 -1.05684 -1.04600 -1.00510 -1.00098 -0.98326 -0.98012 -0.93509 -0.91225 -0.90651 -0.90638 -0.82989 -0.81868 -0.79650 -0.79447 -0.76548 -0.74716 -0.70923 -0.69023 -0.68413 -0.64651 -0.62868 -0.61098 -0.60516 -0.59553 -0.58152 -0.57710 -0.55607 -0.54824 -0.54522 -0.52157 -0.51250 -0.49969 -0.49902 -0.49467 -0.48370 -0.48255 -0.47692 -0.46149 -0.45116 -0.44675 -0.44521 -0.43919 -0.43425 -0.42834 -0.42614 -0.42310 -0.41665 -0.40613 -0.40402 -0.39449 -0.39241 -0.39099 -0.38714 -0.38280 -0.37821 -0.36949 -0.36808 -0.36428 -0.36039 -0.34425 -0.34336 -0.33624 -0.33196 -0.30142 -0.29630 -0.29469 -0.29053 -0.27929 -0.27905 -0.27222 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0.79207 0.79371 0.80024 0.80512 0.81423 0.81490 0.82132 0.82636 0.82989 0.83643 0.84488 0.84591 0.85013 0.85414 0.85549 0.85919 0.86122 0.86489 0.86841 0.87056 0.87293 0.88273 0.88652 0.89110 0.89956 0.91076 0.91718 0.92330 0.92709 0.93419 0.93928 0.95004 0.95286 0.95994 0.96792 0.97127 0.97783 0.98242 0.98577 0.98879 0.99800 1.00061 1.00096 1.01779 1.02191 1.02940 1.03318 1.04885 1.05360 1.06284 1.06893 1.07045 1.07828 1.08816 1.09137 1.09719 1.10350 1.12609 1.13154 1.13490 1.14864 1.15601 1.16570 1.18407 1.19340 1.20470 1.21543 1.22164 1.23142 1.24999 1.27664 1.28080 1.29805 1.31170 1.31456 1.31829 1.32663 1.33299 1.36040 1.36304 1.36896 1.37653 1.38798 1.40135 1.40287 1.40969 1.42692 1.43779 1.45651 1.46483 1.47299 1.48133 1.50198 1.51809 1.52631 1.53220 1.55093 1.56184 1.57677 1.58540 1.59991 1.60858 1.62232 1.63389 1.63623 1.64663 1.65339 1.66514 1.67433 1.68470 1.68793 1.69221 1.71038 1.71447 1.72352 1.73504 1.75279 1.75980 1.77765 1.78005 1.78513 1.80093 1.80483 1.80709 1.81965 1.82701 1.83033 1.84089 1.84640 1.84748 1.85648 1.85850 1.88070 1.88415 1.89078 1.89965 1.90429 1.91784 1.92220 1.93119 1.93708 1.94014 1.94665 1.95215 1.96361 1.96766 1.97351 1.98436 1.98842 1.99444 1.99640 2.00179 2.02190 2.04120 2.04275 2.05165 2.05237 2.06568 2.07401 2.07865 2.08312 2.09414 2.09995 2.10886 2.11340 2.11818 2.12451 2.13100 2.14405 2.14794 2.15495 2.16837 2.18232 2.18463 2.19342 2.20307 2.21165 2.22988 2.23288 2.23953 2.24473 2.24729 2.26070 2.27111 2.27793 2.30176 2.30452 2.31505 2.32690 2.33652 2.35089 2.36601 2.36880 2.38529 2.39586 2.40300 2.40688 2.43049 2.43436 2.43616 2.44508 2.45414 2.46582 2.47814 2.48381 2.49468 2.49991 2.52030 2.52594 2.53304 2.54464 2.55088 2.55512 2.56880 2.57611 2.58207 2.58842 2.59588 2.61120 2.61937 2.63080 2.64827 2.65261 2.65724 2.67054 2.68233 2.68671 2.69331 2.70542 2.70829 2.72328 2.72876 2.73983 2.74217 2.75389 2.75609 2.76860 2.78794 2.80185 2.81180 2.81964 2.83433 2.85159 2.86958 2.87146 2.88316 2.89369 2.89490 2.90200 2.92245 2.93099 2.93534 2.94894 2.97147 2.97624 2.97831 2.98744 3.00578 3.01584 3.06639 3.08868 3.09906 3.11677 3.14746 3.15501 3.19708 3.23098 3.24464 3.27264 3.29701 3.30740 3.31556 3.33397 3.33954 3.36509 3.37162 3.43581 3.44695 3.45130 3.45428 3.48793 3.49144 3.51584 3.55268 3.55653 3.56992 3.90452 3.94555 3.95215 3.98888 4.02971 4.05049 4.05722 4.08048 4.12511 4.15044 4.16781 4.20364 4.21127 4.24419 4.25268 4.29791 4.31286 4.36302 4.38598 4.41384 4.42212 4.44220 4.48170 4.49445 4.54059 4.61119 4.63374 4.69414 4.73825 4.95817 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 48 S S O 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 H H H H H H H H H H H H H H H H H H 0.064161 0.203980 -0.515624 -0.499229 -0.635121 -0.635919 -0.552748 -0.562096 -0.483836 -0.497566 -0.526610 -0.631628 -0.627811 -0.065451 -0.059715 0.592802 0.203460 0.011818 -0.389287 0.011307 0.481202 0.509158 0.006467 -0.095009 0.289698 -0.232287 0.764748 -0.356358 -0.324404 0.285521 0.167331 0.173360 0.168220 0.156016 0.297770 0.135860 0.119664 0.114745 0.111464 0.124873 0.150618 0.114767 0.114041 0.114082 0.298999 0.298804 0.305307 0.300458 -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 S S O 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 0.064161 0.203980 -0.515624 -0.499229 -0.635121 -0.635919 -0.552748 -0.562096 -0.483836 -0.199796 -0.526610 -0.033824 -0.022046 0.101880 0.113645 0.592802 0.203460 0.011818 -0.065051 0.266830 0.481202 0.509158 0.006467 0.019736 0.289698 0.004050 0.764748 -0.205740 0.018486 0.285521 -1.00000 389.616 15.557 348.663 -14.742 -49.680 324.093 401.476 9.296 413.391 -19.131 -55.696 424.607 -9.4414 -0.0012 -0.0009 -0.0006 3.1715 4.8072 9.9617 13.5588 18.0638 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7930 13.4547 17.8886 24.4285 27.0953 36.9147 41.3322 52.5385 57.5566 66.9263 77.7521 83.1584 113.5228 114.9923 138.1886 147.3238 149.5969 159.1139 170.0077 177.5786 190.5481 215.2253 231.9235 244.1280 260.0088 277.7818 285.9494 296.2372 314.9036 316.2809 333.3972 345.8116 351.8576 379.8195 409.9412 421.8421 431.7151 442.5770 484.5755 490.6474 499.3903 502.0244 527.5537 549.0519 571.8932 586.4849 589.2878 603.7160 622.7675 629.4127 660.8018 673.4074 694.9447 701.5775 718.9181 729.7669 763.2518 765.8100 768.1985 780.7722 791.6588 799.2117 813.2566 819.1860 858.1458 885.4188 892.0650 915.6991 932.0935 933.9599 944.5252 970.8004 994.7897 1025.2231 1035.9046 1042.1065 1056.9116 1079.1940 1092.9457 1116.9339 1131.8706 1141.3957 1162.3406 1164.5920 1181.4047 1207.1174 1211.0451 1225.0952 1251.7769 1254.3512 1265.8731 1293.5075 1299.0495 1309.7593 1314.1872 1324.2232 1331.2005 1349.0893 1363.5917 1370.5306 1388.9258 1410.1078 1416.1522 1421.1216 1463.5125 1491.2989 1503.1916 1512.8325 1521.7526 1537.7011 1548.5661 1587.7919 1613.2255 1646.1147 1677.1983 1680.4198 1719.1814 1731.2989 1785.2808 1835.5374 3021.8570 3042.7234 3057.3478 3061.9916 3099.6318 3101.4423 3106.3584 3116.2921 3121.3494 3135.0790 3169.1810 3169.8847 3296.8321 3572.9979 3606.1963 3634.6688 3686.9109 3734.7118 8.4383 6.0893 8.1031 7.8955 6.0472 6.3904 4.8261 9.2003 8.2946 5.7433 5.0915 4.9440 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