Gaussian 16 GINC-TNT SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 4-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 302.2437999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;2;3;4;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.284,-1.804,-.531;-1.046,2.405,.748;-5.033,.756,1.357;-4.727,1.206,-.856;-2.065,.669,-.483;.984,.131,-.091;3.209,.48,.672;-1.199,-.159,-1.328;-3.03,-1.482,.035;-3.028,.021,.385;-.035,.751,-.913;-1.076,1.513,-.069;-3.976,-1.869,-1.11;-3.319,-2.342,1.267;-4.335,.723,.196;2.089,.806,-.016;4.389,1.336,.669;3.355,-.805,1.347;5.215,1.149,-.6;4.068,-1.82,.457;5.393,-.287,-1.104;5.452,-1.376,-.031;.844,-.758,.388;-1.446,-.146,-2.415;-2.701,.145,1.443;.38,1.353,-1.755;-5.021,-1.676,-.772;-3.822,-2.916,-1.463;-3.767,-1.188,-1.968;-4.364,-2.149,1.605;-2.573,-2.183,2.08;-3.257,-3.41,.955;2.121,1.754,-.578;5.007,1.18,1.584;4.034,2.392,.682;2.374,-1.193,1.706;3.997,-.64,2.244;6.214,1.625,-.468;4.694,1.712,-1.41;3.422,-2.099,-.408;4.215,-2.743,1.066;6.295,-.35,-1.755;4.512,-.516,-1.748;6.047,-2.25,-.385;5.989,-.946,.847; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Gau-393460.inp" -scrdir="/home/sgervasoni/" 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 8 9 12 15 15 8 10 12 11 16 23 16 17 18 11 24 10 13 14 15 25 12 26 27 28 29 30 31 32 33 19 34 35 20 36 37 21 38 39 22 40 41 22 42 43 44 45 1.8299 1.8635 1.21 1.3551 1.2222 1.4661 1.4494 1.3645 1.4486 1.297 1.0195 1.3543 1.4578 1.4588 1.5347 1.1148 1.5432 1.5348 1.53 1.4956 1.1143 1.5416 1.1152 1.1151 1.1156 1.1152 1.1151 1.1148 1.1144 1.1025 1.5256 1.1151 1.1141 1.5267 1.1144 1.1153 1.5323 1.1145 1.1156 1.5332 1.1151 1.1155 1.5299 1.1142 1.1151 1.115 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 8 8 10 11 11 16 16 16 17 1 1 1 5 5 11 1 1 1 10 10 13 5 5 5 9 9 15 6 6 6 8 8 12 2 2 5 9 9 9 27 27 28 9 9 9 30 30 31 3 3 4 6 6 7 7 7 7 19 19 34 7 7 7 20 20 36 17 17 17 21 21 38 18 18 18 22 22 40 19 19 19 22 22 42 20 20 20 21 21 44 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 12 12 16 23 23 17 18 18 5 11 24 11 24 24 10 13 14 13 14 14 9 15 25 15 25 25 8 12 26 12 26 26 5 11 11 27 28 29 28 29 29 30 31 32 31 32 32 4 10 10 7 33 33 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 22 42 43 42 43 43 21 44 45 44 45 45 91.1733 119.0203 95.5128 125.199 114.165 122.9036 122.9313 121.8052 121.9968 115.9233 103.2516 116.776 115.1433 87.5513 115.1203 115.1388 103.6485 107.899 108.9308 114.5551 111.4113 110.0326 107.4861 107.1639 108.8981 115.2999 108.9111 108.9176 115.6704 112.0794 113.4354 85.927 113.4644 113.4424 132.7522 135.8321 91.008 107.9287 112.8062 107.7269 112.8118 107.6464 107.6859 108.8923 112.3749 107.6225 112.4182 107.6303 107.6767 124.2397 110.6898 125.0703 127.494 116.2783 116.2276 111.5911 111.393 107.374 111.4267 107.3608 107.4339 111.2618 111.5711 107.4227 111.5592 107.36 107.406 116.831 109.5392 106.8119 109.5793 106.7619 106.8034 114.4941 110.3659 107.0607 110.396 107.1226 107.0264 116.1594 109.8299 106.8974 109.7743 106.8187 106.8921 113.2373 110.8399 107.1984 110.8459 107.2307 107.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 9 9 9 8 8 8 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 23 23 23 11 11 23 23 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 5 5 5 24 24 24 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 5 5 9 9 25 25 6 6 8 8 26 26 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 18 18 18 40 40 40 41 41 41 19 19 19 42 42 42 43 43 43 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 11 24 10 13 14 1 11 24 1 11 24 9 15 25 9 15 25 2 11 2 11 8 12 26 8 12 26 7 33 7 33 6 33 6 33 19 34 35 19 34 35 20 36 37 20 36 37 6 12 26 6 12 26 6 12 26 5 15 25 5 15 25 5 15 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 4 3 4 3 4 2 5 2 5 2 5 21 38 39 21 38 39 21 38 39 22 40 41 22 40 41 22 40 41 22 42 43 22 42 43 22 42 43 21 44 45 21 44 45 21 44 45 20 44 45 20 44 45 20 44 45 31.3871 125.3822 -94.9344 -36.4349 85.4233 -155.1485 -18.9934 -135.9413 107.3427 116.7142 -0.2337 -116.9496 -8.087 -132.5759 109.7534 -129.8076 105.7034 -11.9672 -173.1165 0.2324 -41.4719 131.8771 164.6716 -99.0176 31.0539 -15.4172 80.8936 -149.0349 -179.9958 -0.0744 0.093 -179.9855 179.9559 0.0344 6.2225 -173.699 -79.8511 154.9101 37.5403 94.2411 -30.9978 -148.3675 94.2067 -31.0915 -148.5562 -79.8731 154.8287 37.3639 9.165 -103.4097 142.7694 112.781 0.2064 -113.6145 -130.5203 116.9051 3.0842 30.564 149.9798 -87.268 -86.7366 32.6791 155.4313 147.5529 -93.0313 29.7209 -179.9712 54.7119 -64.0 -65.1251 169.558 50.8462 61.3015 -64.0155 177.2727 -179.9869 54.7891 -63.5898 66.2824 -58.9416 -177.3205 -61.8946 172.8813 54.5024 -145.9052 33.9558 94.5014 -85.6376 -28.2473 151.6137 56.6777 -116.3112 172.7674 -0.2216 -73.3901 113.6209 -41.4732 -166.7829 77.8968 83.7469 -41.5628 -156.8831 -158.8726 75.8176 -39.5026 56.962 -68.3226 175.5329 -177.7331 56.9823 -59.1622 -60.3132 174.4023 58.2577 -32.6708 -157.9673 86.4148 92.6188 -32.6777 -148.2956 -152.0676 82.6359 -32.982 -72.8934 161.8088 45.1642 52.3753 -72.9225 170.433 168.5707 43.2729 -73.3717 82.1882 -152.5172 -35.8506 -152.487 -27.1924 89.4742 -36.9402 88.3543 -154.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00275 0.00324 0.00350 0.00421 0.00489 0.00611 0.00633 0.00739 0.00793 0.01301 0.01610 0.01672 0.02204 0.02303 0.02470 0.02605 0.02853 0.03061 0.03331 0.03515 0.03858 0.03944 0.04067 0.04240 0.04298 0.04412 0.04706 0.04849 0.04959 0.05045 0.05388 0.05440 0.05455 0.05532 0.05606 0.05695 0.05734 0.05879 0.06081 0.06421 0.07054 0.07304 0.07476 0.07825 0.07869 0.08022 0.08558 0.08752 0.08842 0.08938 0.09012 0.09241 0.09410 0.09717 0.09864 0.11155 0.12335 0.12506 0.12732 0.12841 0.15153 0.15753 0.15932 0.15950 0.15977 0.16006 0.16015 0.16093 0.16255 0.16560 0.16789 0.17125 0.17820 0.20885 0.21565 0.21936 0.22676 0.22856 0.23119 0.23691 0.24788 0.25261 0.25927 0.27261 0.27734 0.28318 0.28401 0.28487 0.28803 0.29114 0.29351 0.29471 0.29890 0.31328 0.31657 0.32008 0.32021 0.32033 0.32040 0.32047 0.32051 0.32061 0.32069 0.32080 0.32087 0.32100 0.32106 0.32118 0.32137 0.32151 0.32157 0.32162 0.32241 0.32508 0.32757 0.33205 0.34217 0.35677 0.36542 0.37048 0.39705 0.44495 0.47090 0.54911 0.66345 0.72436 0.91367 1.00072 -3.03913773e-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 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.47311 3.59054 2.28914 2.37990 2.36392 2.77745 2.77117 2.59982 2.72918 2.50504 1.91843 2.48110 2.80198 2.79509 2.94727 2.06124 2.97167 2.90465 2.89150 2.96942 2.07004 2.95301 2.06169 2.06680 2.06501 2.06582 2.06646 2.06678 2.06759 2.05135 2.90667 2.06220 2.06419 2.89640 2.06360 2.06660 2.91494 2.07116 2.06984 2.90722 2.07214 2.07095 2.91216 2.06950 2.07353 2.06982 2.07540 1.56651 2.07706 1.64700 2.20517 2.15389 2.02409 2.10444 2.08474 2.16753 2.03059 1.81860 2.06276 1.94946 1.54323 2.01712 2.02635 1.84147 1.88524 1.90512 1.96275 1.93566 1.93013 1.86032 2.01148 1.86222 1.95620 1.89591 1.87315 2.05598 2.02890 1.91408 1.46525 1.97826 1.98893 2.31862 2.36109 1.60142 1.90250 1.92772 1.95455 1.89639 1.88556 1.89584 1.87854 1.94556 1.94604 1.89385 1.90060 1.89807 2.25541 1.97883 2.04888 2.20790 2.03334 2.04195 1.99018 1.84432 1.88923 1.93512 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1.91587 1.85989 2.03615 1.87246 1.90600 1.90741 1.88816 1.84447 1.98663 1.87032 1.92676 1.89165 1.93299 1.84883 0.59059 2.26491 -1.59876 -0.59228 1.51035 -2.67332 -0.47499 -2.54696 1.67077 1.90248 -0.16949 -2.23494 0.03144 -2.15097 2.05484 -2.08163 2.01915 -0.05822 -2.90957 0.16917 -0.61797 2.46077 2.47954 -2.10534 0.18233 -0.70408 0.99423 -3.00128 3.04251 -0.09687 -0.05520 3.08860 3.06057 -0.08324 -0.05236 3.08701 -1.55301 2.60046 0.60341 1.56213 -0.56759 -2.56464 1.78284 -0.38857 -2.38070 -1.33090 2.78087 0.78874 0.34598 -1.68810 2.61385 2.18353 0.14946 -1.83178 -2.04257 2.20654 0.22530 0.41459 2.63036 -1.58610 -1.63646 0.57930 2.64603 2.47526 -1.59217 0.47456 3.10238 1.02006 -1.09540 -1.15589 3.04497 0.92951 1.01862 -1.06370 3.10403 3.04267 0.96781 -1.15713 1.02109 -1.05377 3.10448 -1.16880 3.03953 0.91459 -2.93937 0.21400 1.21208 -1.91773 -0.86807 2.28530 0.85551 -2.22060 2.91633 -0.15977 -1.39651 1.81057 -0.63950 -2.77974 1.51036 1.43943 -0.70081 -2.69390 -2.77345 1.36950 -0.62359 0.93990 -1.21446 3.06802 3.09374 0.93938 -1.06133 -1.13465 2.99417 0.99347 -0.66188 -2.80706 1.48494 1.44191 -0.70327 -2.69446 -2.81684 1.32116 -0.67003 -1.20548 2.98655 0.98089 0.95230 -1.13886 3.13867 2.98353 0.89237 -1.11329 1.45541 -2.74871 -0.72763 -2.70080 -0.62174 1.39934 -0.70060 1.37846 -2.88365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000052 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.166577e-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 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 8 9 12 15 15 8 10 12 11 16 23 16 17 18 11 24 10 13 14 15 25 12 26 27 28 29 30 31 32 33 19 34 35 20 36 37 21 38 39 22 40 41 22 42 43 44 45 1.8379 1.9 1.2114 1.2594 1.2509 1.4698 1.4664 1.3758 1.4442 1.3256 1.0152 1.3129 1.4827 1.4791 1.5596 1.0908 1.5725 1.5371 1.5301 1.5713 1.0954 1.5627 1.091 1.0937 1.0928 1.0932 1.0935 1.0937 1.0941 1.0855 1.5381 1.0913 1.0923 1.5327 1.092 1.0936 1.5425 1.096 1.0953 1.5384 1.0965 1.0959 1.541 1.0951 1.0973 1.0953 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 8 8 10 11 11 16 16 16 17 1 1 1 5 5 11 1 1 1 10 10 13 5 5 5 9 9 15 6 6 6 8 8 12 2 2 5 9 9 9 27 27 28 9 9 9 30 30 31 3 3 4 6 6 7 7 7 7 19 19 34 7 7 7 20 20 36 17 17 17 21 21 38 18 18 18 22 22 40 19 19 19 22 22 42 20 20 20 21 21 44 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 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110.8745 110.6072 107.0681 113.8298 109.0445 105.8353 110.9062 110.4182 106.4325 116.2901 106.0567 109.1294 110.0004 108.5661 106.3483 115.5342 109.3908 106.1764 109.0183 109.7716 106.564 116.6627 107.2841 109.2055 109.2866 108.1835 105.6801 113.8253 107.1617 110.3955 108.3839 110.752 105.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 9 9 9 8 8 8 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 23 23 23 11 11 23 23 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 5 5 5 24 24 24 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 5 5 9 9 25 25 6 6 8 8 26 26 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 18 18 18 40 40 40 41 41 41 19 19 19 42 42 42 43 43 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 11 24 10 13 14 1 11 24 1 11 24 9 15 25 9 15 25 2 11 2 11 8 12 26 8 12 26 7 33 7 33 6 33 6 33 19 34 35 19 34 35 20 36 37 20 36 37 6 12 26 6 12 26 6 12 26 5 15 25 5 15 25 5 15 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 4 3 4 3 4 2 5 2 5 2 5 21 38 39 21 38 39 21 38 39 22 40 41 22 40 41 22 40 41 22 42 43 22 42 43 22 42 43 21 44 45 21 44 45 21 44 45 20 44 45 20 44 45 20 44 33.8381 129.7695 -91.6025 -33.935 86.5369 -153.1698 -27.2151 -145.9302 95.7283 109.004 -9.7111 -128.0526 1.8013 -123.2416 117.7342 -119.2684 115.6887 -3.3355 -166.7065 9.6929 -35.4076 140.9918 142.0675 -120.6263 10.4475 -40.3404 56.9658 -171.9604 174.3233 -5.5505 -3.1624 176.9639 175.3578 -4.769 -3.0009 176.8723 -88.9814 148.9949 34.5724 89.5037 -32.5201 -146.9426 102.1499 -22.2627 -136.4036 -76.2552 159.3322 45.1913 19.8232 -96.7209 149.7629 125.1074 8.5634 -104.9528 -117.0306 126.4254 12.9092 23.7544 150.7083 -90.8772 -93.7625 33.1915 151.6059 141.8217 -91.2244 27.1901 177.7531 58.445 -62.762 -66.228 174.464 53.2569 58.3625 -60.9455 177.8475 174.332 55.4514 -66.2987 58.5039 -60.3766 177.8733 -66.967 174.1524 52.4023 -168.4131 12.2622 69.4478 -109.877 -49.7364 130.9388 49.0172 -127.2309 167.0939 -9.1541 -80.0143 103.7376 -36.6406 -159.2671 86.5373 82.4733 -40.1532 -154.3488 -158.9068 78.4667 -35.7289 53.8524 -69.5834 175.7846 177.2582 53.8224 -60.8096 -65.0108 171.5534 56.9214 -37.9234 -160.8333 85.0799 82.6146 -40.2952 -154.3821 -161.3938 75.6964 -38.3905 -69.0687 171.1167 56.2007 54.5629 -65.2518 179.8322 170.9438 51.1292 -63.7869 83.3896 -157.489 -41.6898 -154.7438 -35.6224 80.1768 -40.1408 78.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2437999999998 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7.562907 3.596526 2.567289 1.495585 4.440796 3.363838 2.924548 3.401988 0.000000 4.295865 3.601211 7.253310 6.879205 4.182412 1.297025 1.354260 3.669266 5.607290 5.192371 2.306298 3.243437 6.718384 6.387680 6.428033 0.000000 6.594128 5.539696 9.464873 9.243591 6.589849 3.691023 1.457788 6.119541 7.961447 7.538022 4.734630 5.517445 9.132913 8.561457 8.758292 2.457667 0.000000 5.103450 5.480119 8.532020 8.614874 5.907451 2.926701 1.458823 5.320889 6.553465 6.507719 4.361288 5.197301 7.804646 6.849164 7.924373 2.460863 2.472392 0.000000 7.138765 6.526466 10.440584 9.945459 7.296745 4.381411 2.467708 6.586368 8.677869 8.377927 5.274360 6.323855 9.687255 9.407546 9.592580 3.198528 1.525649 3.326939 0.000000 5.442454 6.639902 9.501262 9.393225 6.685238 3.690225 2.464570 5.804002 7.118562 7.331281 5.032052 6.151935 8.195354 7.449587 8.783244 3.322054 3.179359 1.526661 3.353777 0.000000 6.871095 7.220629 10.763171 10.232544 7.544623 4.543146 2.917588 6.597047 8.583256 8.557174 5.529657 6.794055 9.501627 9.259785 9.866311 3.646205 2.604933 3.229422 1.532252 2.557818 0.000000 6.768078 7.558228 10.789217 10.533726 7.803308 4.715684 2.994995 6.884700 8.482919 8.604363 5.950565 7.138806 9.502340 8.918991 10.012128 4.008880 2.995816 2.573390 2.599145 1.533211 1.529945 0.000000 2.543042 3.702198 6.145753 6.036628 3.355183 1.019491 2.684497 2.734466 3.956850 3.949587 2.177688 3.008769 5.168242 4.540073 5.390015 2.039445 4.126842 2.688310 4.870157 3.395111 4.810541 4.668099 0.000000 2.514888 4.083157 5.282817 3.875996 2.186323 3.373812 5.620540 1.114786 3.208809 3.220344 2.247562 2.897050 3.327560 4.678426 3.989837 4.376954 6.764215 6.134862 7.024256 6.438545 6.964950 7.401267 3.670893 0.000000 3.114991 2.886113 2.412248 3.242807 2.094886 3.991563 5.969486 3.166522 2.176657 1.114302 3.609090 2.607334 3.492797 2.568671 2.135193 5.050713 7.230882 6.130812 8.236803 7.117077 8.496274 8.423629 3.807290 4.067416 0.000000 3.772760 3.066788 6.272282 5.187606 2.839695 2.151045 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-0.004223183 -0.012211017 0.000394564 -0.008164609 -0.011968571 -0.002465594 0.001897821 0.009313159 -0.003180255 0.007527872 0.006836772 0.002234683 0.008365140 -0.005845190 0.008788736 -0.005814165 -0.010539278 0.003164043 0.006363317 0.011435624 0.000213171 0.001568837 -0.009453619 0.009391857 0.003839838 0.000736257 -0.009867689 -0.006901211 0.108297630 0.017070344 4 -1373.59003255 PT55971.600S Wed Mar 4 11:18:28 2026 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 S O O O N N N 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 H H H H H 0.065319 -0.502572 -0.742022 -0.606120 -0.407927 -0.455248 -0.398891 -0.089964 -0.149512 0.036999 -0.074848 0.593124 -0.292234 -0.306441 0.532326 0.441234 -0.096882 -0.109092 -0.188705 -0.174938 -0.181904 -0.193460 0.339837 0.176247 0.121091 0.193004 0.123610 0.120668 0.116562 0.129698 0.121350 0.117962 0.210895 0.159589 0.155349 0.145493 0.157809 0.123892 0.117251 0.118507 0.123015 0.111351 0.102793 0.113613 0.102176 -0.00000 -14.42659 -14.37290 -10.33004 -10.30658 -10.27112 -10.26919 -10.24966 -10.24904 -10.24558 -10.24165 -10.22011 -10.19930 -10.19639 -10.18982 -10.18859 -10.17892 -10.17704 -7.94343 -5.90816 -5.90518 -5.89829 -1.06384 -1.04067 -0.99859 -0.98789 -0.96667 -0.90844 -0.83345 -0.82057 -0.80010 -0.78935 -0.75013 -0.73238 -0.69670 -0.69048 -0.68571 -0.66931 -0.63294 -0.63164 -0.58717 -0.56977 -0.56291 -0.55282 -0.52956 -0.51250 -0.50121 -0.49105 -0.48639 -0.48223 -0.47554 -0.46651 -0.45387 -0.44755 -0.44488 -0.43875 -0.43271 -0.42119 -0.41786 -0.40703 -0.40546 -0.39994 -0.38910 -0.38419 -0.38272 -0.37454 -0.36683 -0.36406 -0.36044 -0.35841 -0.34575 -0.33861 -0.33208 -0.33179 -0.32499 -0.32143 -0.29868 -0.26847 -0.26641 -0.24243 -0.22261 -0.20837 -0.20494 -0.04494 -0.00795 0.00106 0.04476 0.06213 0.06739 0.07610 0.08755 0.09481 0.10367 0.11169 0.11824 0.12128 0.12785 0.12910 0.13341 0.13597 0.14727 0.15271 0.15737 0.15945 0.16313 0.16739 0.17137 0.17544 0.17819 0.18644 0.18789 0.19396 0.20031 0.20170 0.21088 0.21404 0.21714 0.22384 0.23008 0.23826 0.24834 0.25192 0.25996 0.26654 0.28325 0.29249 0.30009 0.30911 0.33598 0.33892 0.35050 0.36479 0.38550 0.39450 0.41401 0.42405 0.44678 0.45255 0.46757 0.47700 0.49025 0.49139 0.50893 0.51349 0.52034 0.52630 0.53113 0.53798 0.55084 0.55175 0.55526 0.56761 0.57091 0.57303 0.57872 0.60584 0.61497 0.62392 0.62622 0.63574 0.64916 0.65447 0.65733 0.67495 0.68040 0.68636 0.69117 0.69325 0.71228 0.72217 0.72579 0.72838 0.74003 0.74423 0.75107 0.76049 0.76473 0.77562 0.77857 0.79183 0.80250 0.81081 0.82139 0.83043 0.83541 0.83792 0.84475 0.85222 0.85280 0.85659 0.85922 0.86415 0.87199 0.88063 0.88626 0.88964 0.89688 0.90149 0.90726 0.91467 0.91604 0.92124 0.92737 0.93660 0.94077 0.94199 0.94666 0.95116 0.95637 0.95737 0.97624 0.97812 0.99123 0.99830 1.00947 1.01421 1.03180 1.05276 1.06427 1.06798 1.08015 1.09615 1.10502 1.11331 1.13127 1.14956 1.15566 1.17566 1.18962 1.20947 1.22635 1.23220 1.25189 1.27656 1.28593 1.29814 1.30594 1.31980 1.33256 1.34533 1.36932 1.38989 1.41568 1.43404 1.44390 1.47774 1.47979 1.50748 1.50985 1.51472 1.53891 1.54418 1.56684 1.57402 1.58808 1.60859 1.62996 1.63368 1.64670 1.65389 1.66357 1.68038 1.70134 1.70277 1.72739 1.72975 1.75794 1.76289 1.76600 1.77868 1.79393 1.80339 1.80990 1.82581 1.82785 1.83586 1.84286 1.84541 1.85112 1.85333 1.86248 1.87033 1.87276 1.88189 1.88919 1.89975 1.90743 1.91259 1.92309 1.93151 1.94088 1.94546 1.95339 1.96263 1.97188 1.98030 1.99090 2.00512 2.00702 2.02204 2.02737 2.04389 2.05848 2.06130 2.07269 2.08557 2.09587 2.10351 2.10960 2.11712 2.12338 2.12775 2.13436 2.13927 2.14860 2.15753 2.17260 2.18399 2.19143 2.19800 2.21697 2.21828 2.23530 2.24458 2.25201 2.26864 2.27196 2.27468 2.28540 2.30562 2.31881 2.32888 2.33450 2.34477 2.35215 2.35931 2.36115 2.37239 2.40366 2.41593 2.42282 2.44104 2.45409 2.45536 2.47257 2.47538 2.48599 2.50167 2.51275 2.52284 2.53280 2.54960 2.55288 2.56403 2.57630 2.58624 2.59763 2.60927 2.62194 2.63592 2.65718 2.66607 2.66703 2.67105 2.67994 2.69071 2.71196 2.71871 2.72446 2.74578 2.74992 2.75612 2.75718 2.76484 2.77463 2.78113 2.78825 2.81140 2.83256 2.84151 2.84617 2.87011 2.88108 2.88790 2.89165 2.89751 2.90319 2.91631 2.92028 2.92815 2.93523 2.95548 2.96203 2.99658 3.04063 3.05585 3.06349 3.09798 3.14302 3.19597 3.20958 3.22611 3.25028 3.26187 3.27432 3.30567 3.31059 3.33807 3.35214 3.40247 3.41988 3.42688 3.43424 3.43542 3.45256 3.45893 3.48137 3.48413 3.49111 3.49383 3.50742 3.57262 3.59751 3.90810 3.96226 4.02264 4.07091 4.16518 4.22342 4.24218 4.32591 4.34195 4.36059 4.39767 4.45384 4.50010 4.56012 4.56929 4.61664 4.64736 4.67157 4.71260 4.75106 4.77891 4.86415 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 S O O O N N N 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 H H H H H 0.038160 -0.509068 -0.650709 -0.643938 -0.415172 -0.476491 -0.400034 -0.068602 -0.133632 0.014457 -0.063482 0.582450 -0.300439 -0.315388 0.534591 0.442605 -0.085779 -0.097973 -0.188711 -0.180477 -0.190820 -0.196943 0.325862 0.170572 0.116667 0.188375 0.127374 0.114345 0.115414 0.133735 0.116787 0.114374 0.209931 0.152752 0.158185 0.145418 0.162743 0.127968 0.123043 0.124102 0.128774 0.114445 0.109940 0.115575 0.109011 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 33.6587 -2.0334 -1.7410 33.7649 -199.3686 -137.6826 -137.8813 27.2128 9.2159 -7.9278 -41.0577 20.6282 20.4295 27.2128 9.2159 -7.9278 890.6406 57.4702 -11.0736 58.6769 -35.8425 -9.4386 41.5180 12.1748 -12.5079 -16.5957 -13245.5130 -1667.6867 -795.6498 289.5378 224.2534 -74.5499 -75.2707 62.7852 -62.5450 -2053.8442 -1949.5366 -442.3703 65.6736 -1.7445 -40.0164 0 -1373.5900325 5.149E-9 2.566E-6 -30.5254,15.3365673,15.1888327,20.2320249,6.8518214,-5.8940935 C01[X(C15H23N3O3S1)] 13.2423383 -0.8000196 -0.6849545 0.000000096 0.000001934 -0.000002728 0.000001069 -0.000003184 0.000004952 0.000000490 0.000000615 0.000000788 0.000001060 0.000002885 0.000004813 0.000000318 0.000001253 0.000002626 0.000000937 -0.000001144 0.000002430 0.000000446 -0.000001816 0.000003089 0.000001010 0.000002779 0.000001266 -0.000001086 0.000001350 -0.000002644 -0.000000241 0.000001261 0.000001653 -0.000000758 0.000001736 0.000001906 0.000000290 0.000000109 0.000005018 -0.000000750 0.000004158 -0.000002960 -0.000000951 -0.000000944 -0.000003728 -0.000000430 0.000002167 0.000000836 0.000000942 -0.000000711 0.000002458 0.000000366 -0.000002030 0.000003738 -0.000000008 -0.000003628 -0.000000963 0.000000299 0.000000605 0.000002090 -0.000000416 -0.000003229 -0.000003157 -0.000000125 0.000000230 -0.000001132 -0.000000406 -0.000001719 -0.000003306 0.000000178 -0.000001398 0.000000196 -0.000000014 0.000005337 0.000001557 0.000000434 -0.000002159 0.000000806 0.000001090 0.000002512 0.000005130 -0.000000603 0.000004711 -0.000002859 -0.000000937 0.000005522 -0.000004835 -0.000000486 0.000006263 -0.000001296 -0.000000682 -0.000000828 -0.000004269 -0.000000558 -0.000002803 -0.000004351 -0.000001121 0.000000184 -0.000006672 0.000000843 0.000000829 0.000004939 0.000000605 -0.000003921 0.000003244 0.000001146 -0.000001456 0.000005573 -0.000000043 -0.000004739 -0.000000639 0.000000342 -0.000006209 0.000000313 0.000000392 -0.000000137 0.000002611 0.000000362 0.000002633 0.000003158 -0.000000584 -0.000001338 -0.000004030 -0.000000589 -0.000004756 -0.000004731 -0.000000320 0.000002100 -0.000001772 -0.000000266 0.000002286 -0.000001703 -0.000001055 -0.000001609 -0.000005218 -0.000000285 -0.000003702 -0.000002199 302.2437999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;2;3;4;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1433,-1.5938,-.5057;-1.3217,2.0974,1.6314;-5.5968,-.196,.8171;-4.8772,1.3001,-.7279;-2.2005,.7735,-.1298;1.0654,.5814,.103;3.3794,.7354,.5197;-1.2079,.167,-1.0282;-2.9962,-1.5298,-.0898;-3.2596,-.0703,.433;-.1446,1.1479,-.4453;-1.2707,1.4971,.5804;-3.7824,-1.845,-1.3724;-3.3028,-2.5626,.9968;-4.7266,.4078,.1358;2.2604,1.138,-.0367;4.6511,1.4147,.1738;3.4765,-.3973,1.466;5.3738,.8099,-1.0418;4.0209,-1.6847,.837;5.2953,-.7235,-1.19;5.3695,-1.5485,.1095;.9517,-.2678,.6476;-1.4166,.2639,-2.0944;-3.1268,-.0588,1.5203;.1067,1.9655,-1.1226;-4.8516,-1.852,-1.142;-3.5021,-2.8273,-1.7605;-3.6092,-1.0989,-2.1524;-4.3488,-2.4354,1.2889;-2.675,-2.4132,1.8798;-3.1586,-3.5838,.6315;2.3148,2.015,-.6741;5.273,1.3492,1.0682;4.4391,2.4733,.0076;2.4976,-.5684,1.9186;4.1346,-.0581,2.2709;6.4202,1.1255,-.9603;4.9836,1.2691,-1.9564;3.2784,-2.0916,.1402;4.112,-2.4089,1.6544;6.1076,-1.0278,-1.8585;4.367,-.9887,-1.7114;5.7044,-2.5605,-.1425;6.1305,-1.1392,.7874; Gaussian 16 GINC-TNT SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;2;3;4;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1433,-1.5938,-.5057;-1.3217,2.0974,1.6314;-5.5968,-.196,.8171;-4.8772,1.3001,-.7279;-2.2005,.7735,-.1298;1.0654,.5814,.103;3.3794,.7354,.5197;-1.2079,.167,-1.0282;-2.9962,-1.5298,-.0898;-3.2596,-.0703,.433;-.1446,1.1479,-.4453;-1.2707,1.4971,.5804;-3.7824,-1.845,-1.3724;-3.3028,-2.5626,.9968;-4.7266,.4078,.1358;2.2604,1.138,-.0367;4.6511,1.4147,.1738;3.4765,-.3973,1.466;5.3738,.8099,-1.0418;4.0209,-1.6847,.837;5.2953,-.7235,-1.19;5.3695,-1.5485,.1095;.9517,-.2678,.6476;-1.4166,.2639,-2.0944;-3.1268,-.0588,1.5203;.1067,1.9655,-1.1226;-4.8516,-1.852,-1.142;-3.5021,-2.8273,-1.7605;-3.6092,-1.0989,-2.1524;-4.3488,-2.4354,1.2889;-2.675,-2.4132,1.8798;-3.1586,-3.5838,.6315;2.3148,2.015,-.6741;5.273,1.3492,1.0682;4.4391,2.4733,.0076;2.4976,-.5684,1.9186;4.1346,-.0581,2.2709;6.4202,1.1255,-.9603;4.9836,1.2691,-1.9564;3.2784,-2.0916,.1402;4.112,-2.4089,1.6544;6.1076,-1.0278,-1.8585;4.367,-.9887,-1.7114;5.7044,-2.5605,-.1425;6.1305,-1.1392,.7874; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 8 9 12 15 15 8 10 12 11 16 23 16 17 18 11 24 10 13 14 15 25 12 26 27 28 29 30 31 32 33 19 34 35 20 36 37 21 38 39 22 40 41 22 42 43 44 45 1.8379 1.9 1.2114 1.2594 1.2509 1.4698 1.4664 1.3758 1.4442 1.3256 1.0152 1.3129 1.4827 1.4791 1.5596 1.0908 1.5725 1.5371 1.5301 1.5713 1.0954 1.5627 1.091 1.0937 1.0928 1.0932 1.0935 1.0937 1.0941 1.0855 1.5381 1.0913 1.0923 1.5327 1.092 1.0936 1.5425 1.096 1.0953 1.5384 1.0965 1.0959 1.541 1.0951 1.0973 1.0953 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 8 8 10 11 11 16 16 16 17 1 1 1 5 5 11 1 1 1 10 10 13 5 5 5 9 9 15 6 6 6 8 8 12 2 2 5 9 9 9 27 27 28 9 9 9 30 30 31 3 3 4 6 6 7 7 7 7 19 19 34 7 7 7 20 20 36 17 17 17 21 21 38 18 18 18 22 22 40 19 19 19 22 22 42 20 20 20 21 21 44 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 12 12 16 23 23 17 18 18 5 11 24 11 24 24 10 13 14 13 14 14 9 15 25 15 25 25 8 12 26 12 26 26 5 11 11 27 28 29 28 29 29 30 31 32 31 32 32 4 10 10 7 33 33 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 22 42 43 42 43 43 21 44 45 44 45 45 89.7543 119.007 94.3663 126.347 123.4089 115.9717 120.5753 119.4466 124.1904 116.3441 104.1981 118.1877 111.696 88.4208 115.5722 116.1011 105.5082 108.0165 109.1552 112.4573 110.905 110.5881 106.5887 115.2494 106.6974 112.082 108.6276 107.3233 117.7989 116.2472 109.6688 83.9524 113.3459 113.9571 132.8472 135.2804 91.7545 109.0051 110.4504 111.9877 108.6551 108.0345 108.6236 107.6322 111.4726 111.4999 108.5098 108.8965 108.7512 129.2252 113.3787 117.3919 126.5032 116.5018 116.9949 114.0286 105.6717 108.2448 110.8745 110.6072 107.0681 113.8298 109.0445 105.8353 110.9062 110.4182 106.4325 116.2901 106.0567 109.1294 110.0004 108.5661 106.3483 115.5342 109.3908 106.1764 109.0183 109.7716 106.564 116.6627 107.2841 109.2055 109.2866 108.1835 105.6801 113.8253 107.1617 110.3955 108.3839 110.752 105.9302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 9 9 9 8 8 8 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 23 23 23 11 11 23 23 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 5 5 5 24 24 24 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 5 5 9 9 25 25 6 6 8 8 26 26 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 18 18 18 40 40 40 41 41 41 19 19 19 42 42 42 43 43 43 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 11 24 10 13 14 1 11 24 1 11 24 9 15 25 9 15 25 2 11 2 11 8 12 26 8 12 26 7 33 7 33 6 33 6 33 19 34 35 19 34 35 20 36 37 20 36 37 6 12 26 6 12 26 6 12 26 5 15 25 5 15 25 5 15 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 4 3 4 3 4 2 5 2 5 2 5 21 38 39 21 38 39 21 38 39 22 40 41 22 40 41 22 40 41 22 42 43 22 42 43 22 42 43 21 44 45 21 44 45 21 44 45 20 44 45 20 44 45 20 44 45 33.8381 129.7695 -91.6025 -33.935 86.5369 -153.1698 -27.2151 -145.9302 95.7283 109.004 -9.7111 -128.0526 1.8013 -123.2416 117.7342 -119.2684 115.6887 -3.3355 -166.7065 9.6929 -35.4076 140.9918 142.0675 -120.6263 10.4475 -40.3404 56.9658 -171.9604 174.3233 -5.5505 -3.1624 176.9639 175.3578 -4.769 -3.0009 176.8723 -88.9814 148.9949 34.5724 89.5037 -32.5201 -146.9426 102.1499 -22.2627 -136.4036 -76.2552 159.3322 45.1913 19.8232 -96.7209 149.7629 125.1074 8.5634 -104.9528 -117.0306 126.4254 12.9092 23.7544 150.7083 -90.8772 -93.7625 33.1915 151.6059 141.8217 -91.2244 27.1901 177.7531 58.445 -62.762 -66.228 174.464 53.2569 58.3625 -60.9455 177.8475 174.332 55.4514 -66.2987 58.5039 -60.3766 177.8733 -66.967 174.1524 52.4023 -168.4131 12.2622 69.4478 -109.877 -49.7364 130.9388 49.0172 -127.2309 167.0939 -9.1541 -80.0143 103.7376 -36.6406 -159.2671 86.5373 82.4733 -40.1532 -154.3488 -158.9068 78.4667 -35.7289 53.8524 -69.5834 175.7846 177.2582 53.8224 -60.8096 -65.0108 171.5534 56.9214 -37.9234 -160.8333 85.0799 82.6146 -40.2952 -154.3821 -161.3938 75.6964 -38.3905 -69.0687 171.1167 56.2007 54.5629 -65.2518 179.8322 170.9438 51.1292 -63.7869 83.3896 -157.489 -41.6898 -154.7438 -35.6224 80.1768 -40.1408 78.9805 -165.2203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00203 0.00260 0.00312 0.00354 0.00398 0.00459 0.00487 0.00508 0.00536 0.00723 0.01401 0.01441 0.01464 0.01791 0.02003 0.02155 0.02344 0.02726 0.03420 0.03469 0.03554 0.03638 0.03732 0.03858 0.03918 0.03957 0.04028 0.04205 0.04293 0.04324 0.04414 0.04510 0.04516 0.04774 0.04823 0.04873 0.04978 0.05192 0.05529 0.05797 0.06057 0.06089 0.06159 0.06687 0.07300 0.07312 0.07495 0.07637 0.07703 0.08064 0.08138 0.08221 0.08467 0.08765 0.09174 0.09758 0.10771 0.10909 0.11080 0.11724 0.12288 0.12342 0.12597 0.12726 0.13312 0.14566 0.14617 0.15117 0.15290 0.15593 0.15781 0.17106 0.17135 0.17174 0.17310 0.17952 0.18568 0.18748 0.20190 0.20505 0.20749 0.22255 0.22316 0.23356 0.24954 0.25565 0.25664 0.26410 0.26683 0.27222 0.27591 0.27922 0.28165 0.29834 0.30634 0.30820 0.32797 0.32842 0.32895 0.33213 0.33236 0.33262 0.33589 0.33728 0.33858 0.33920 0.34047 0.34054 0.34144 0.34196 0.34279 0.34396 0.34503 0.34535 0.34685 0.34743 0.34829 0.34884 0.35051 0.35175 0.36624 0.36902 0.45317 0.53480 0.58767 0.66539 0.76382 0.85506 Angle between quadratic step and forces= 73.33 degrees. 1 2 0.00001621 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.47311 3.59054 2.28914 2.37990 2.36392 2.77745 2.77117 2.59982 2.72918 2.50504 1.91843 2.48110 2.80198 2.79509 2.94727 2.06124 2.97167 2.90465 2.89150 2.96942 2.07004 2.95301 2.06169 2.06680 2.06501 2.06582 2.06646 2.06678 2.06759 2.05135 2.90667 2.06220 2.06419 2.89640 2.06360 2.06660 2.91494 2.07116 2.06984 2.90722 2.07214 2.07095 2.91216 2.06950 2.07353 2.06982 2.07540 1.56651 2.07706 1.64700 2.20517 2.15389 2.02409 2.10444 2.08474 2.16753 2.03059 1.81860 2.06276 1.94946 1.54323 2.01712 2.02635 1.84147 1.88524 1.90512 1.96275 1.93566 1.93013 1.86032 2.01148 1.86222 1.95620 1.89591 1.87315 2.05598 2.02890 1.91408 1.46525 1.97826 1.98893 2.31862 2.36109 1.60142 1.90250 1.92772 1.95455 1.89639 1.88556 1.89584 1.87854 1.94556 1.94604 1.89385 1.90060 1.89807 2.25541 1.97883 2.04888 2.20790 2.03334 2.04195 1.99018 1.84432 1.88923 1.93512 1.93046 1.86869 1.98671 1.90319 1.84717 1.93568 1.92716 1.85760 2.02965 1.85104 1.90467 1.91987 1.89484 1.85613 2.01645 1.90923 1.85313 1.90273 1.91588 1.85989 2.03615 1.87246 1.90600 1.90741 1.88816 1.84447 1.98663 1.87032 1.92677 1.89166 1.93299 1.84883 0.59059 2.26491 -1.59876 -0.59228 1.51035 -2.67332 -0.47499 -2.54696 1.67077 1.90248 -0.16949 -2.23494 0.03144 -2.15097 2.05485 -2.08163 2.01915 -0.05822 -2.90958 0.16917 -0.61798 2.46077 2.47955 -2.10533 0.18234 -0.70407 0.99424 -3.00128 3.04252 -0.09687 -0.05519 3.08860 3.06057 -0.08324 -0.05238 3.08700 -1.55302 2.60045 0.60340 1.56213 -0.56758 -2.56463 1.78285 -0.38856 -2.38069 -1.33090 2.78087 0.78874 0.34598 -1.68810 2.61386 2.18354 0.14946 -1.83177 -2.04257 2.20654 0.22531 0.41459 2.63036 -1.58611 -1.63646 0.57930 2.64602 2.47525 -1.59217 0.47456 3.10238 1.02006 -1.09540 -1.15590 3.04497 0.92951 1.01862 -1.06370 3.10402 3.04267 0.96781 -1.15713 1.02109 -1.05377 3.10447 -1.16880 3.03953 0.91459 -2.93936 0.21402 1.21209 -1.91772 -0.86806 2.28531 0.85551 -2.22060 2.91634 -0.15977 -1.39651 1.81056 -0.63950 -2.77974 1.51036 1.43943 -0.70080 -2.69389 -2.77345 1.36950 -0.62359 0.93990 -1.21446 3.06802 3.09374 0.93938 -1.06133 -1.13465 2.99417 0.99347 -0.66189 -2.80707 1.48492 1.44190 -0.70328 -2.69448 -2.81685 1.32115 -0.67004 -1.20548 2.98655 0.98089 0.95230 -1.13886 3.13866 2.98353 0.89237 -1.11329 1.45542 -2.74870 -0.72762 -2.70079 -0.62173 1.39935 -0.70059 1.37847 -2.88364 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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4.129301 4.481621 6.602213 8.120515 4.506123 10.312490 9.710025 9.066514 10.147222 8.831411 9.736715 2.277630 1.756067 0.000000 4.492794 4.666506 8.177464 8.055057 5.298034 2.582631 2.105779 4.791187 5.927874 5.966622 3.938968 4.500802 7.204140 6.202529 7.504739 2.606055 3.408057 1.092012 4.351612 2.176282 4.185074 3.532926 2.023803 5.667302 5.661452 4.624515 8.063891 7.391513 7.358518 7.124342 5.491868 6.537748 3.664667 3.479042 4.083359 0.000000 6.158231 5.901353 9.840281 9.594261 6.825535 3.811625 2.065540 6.283022 7.654152 7.619148 5.209955 5.873058 8.896372 7.950484 9.126675 3.204399 2.614138 1.093597 3.641849 2.171332 3.710504 2.901418 3.579039 7.069285 7.300021 5.642183 9.778410 9.068532 8.978551 8.864768 7.215923 8.264896 4.035136 2.173319 3.409318 1.750458 0.000000 8.050391 8.221856 12.219400 11.301184 8.667798 5.486395 3.404352 7.688391 9.822289 9.852424 6.585081 7.852497 10.634310 10.581581 11.223563 4.261131 2.121243 4.107462 1.096009 4.109113 2.176481 3.065793 5.867788 7.965187 9.934846 6.371220 11.659884 10.710595 10.342067 11.563419 10.164252 10.791933 4.210443 2.341113 2.584182 5.152171 4.131104 0.000000 6.916645 7.301730 11.035532 9.937093 7.429231 4.479514 2.998300 6.356926 8.659967 8.686397 5.347627 6.753025 9.321066 9.595192 9.970305 3.334389 2.160968 4.094012 1.095314 4.177926 2.157538 3.515097 5.039698 6.480104 8.923498 4.996430 10.350630 9.424704 8.915254 10.552272 9.323620 9.825653 3.053420 3.039461 2.367237 4.957096 4.511384 1.754069 0.000000 4.496276 6.397833 9.100543 8.875336 6.188700 3.470383 2.854102 5.156864 6.303859 6.849565 4.749156 5.810919 7.225259 6.653401 8.386137 3.390803 3.765596 2.160457 3.769134 1.096532 2.776504 2.160696 2.999525 5.708285 6.860251 5.302250 8.233989 7.080149 7.326665 7.720940 6.210704 6.625940 4.296002 4.083990 4.712011 2.468324 3.067247 4.629473 4.312494 0.000000 5.740132 7.059266 9.992936 10.011968 7.291056 4.542144 3.422134 6.491040 7.371668 7.829545 5.931220 6.736793 8.473629 7.445514 9.400114 4.343852 4.135606 2.118043 4.384350 1.095899 3.511632 2.169885 3.947899 7.194671 7.611923 6.549036 9.406230 8.355294 8.707755 8.468815 6.790788 7.435635 5.312569 3.976887 5.162896 2.462467 2.430445 4.965598 5.227407 1.757426 0.000000 7.397707 8.782963 12.035048 11.285533 8.675099 5.644488 4.025909 7.458754 9.287558 9.690802 6.769144 8.170811 9.935644 9.953070 11.109352 4.775985 3.495369 4.286281 2.140669 3.471599 1.095130 2.165404 5.782804 7.637867 9.880709 6.746227 11.013468 9.777174 9.721460 11.010225 9.645118 9.929529 5.004672 3.861627 4.303898 5.244994 4.678165 2.353993 2.559010 3.623640 4.269729 0.000000 5.673045 7.284183 10.310091 9.573989 6.981310 4.081351 2.987595 5.734250 7.559010 7.975371 5.150050 6.573804 8.201323 8.284755 9.383800 3.429978 3.067771 3.352376 2.167235 2.664359 1.097265 2.152712 4.212888 5.930028 8.213700 5.217623 9.276423 8.081146 7.989108 9.330657 8.032171 8.298100 3.782806 3.743363 3.865915 4.104700 4.096192 3.041347 2.353234 2.414510 3.662102 1.747235 0.000000 6.925157 8.614457 11.585685 11.279105 8.579241 5.608207 4.087419 7.483566 8.761573 9.321237 6.932211 8.101769 9.592986 9.078972 10.848714 5.054783 4.124534 3.497135 3.503916 2.135622 2.153878 1.095303 5.335610 7.905422 9.328075 7.264927 10.626889 9.351390 9.639446 10.155437 8.621264 8.955401 5.719031 4.115541 5.192536 4.301187 3.814547 3.842911 4.298328 2.487029 2.405718 2.335923 2.592464 0.000000 7.401815 8.168425 11.765152 11.376122 8.596807 5.392942 3.339809 7.671653 9.177024 9.457356 6.791739 7.859399 10.170007 9.542360 10.986102 4.565324 3.014562 2.838025 2.778022 2.179582 2.186400 1.098254 5.253420 8.199491 9.348859 7.040810 11.173051 10.105799 10.173740 10.571103 8.963990 9.606633 5.161845 2.646976 4.064368 3.847514 2.711707 2.875327 3.826722 3.075751 2.537345 2.648354 3.062119 1.751049 0.000000 0.6119918 0.1159346 0.1073329 1 -1373.59003255 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D+02 5.47D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.95D+01 1.41D+00. 135 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.95D-01 5.90D-02. 135 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-03 3.49D-03. 135 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D-06 1.41D-04. 87 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.46D-09 5.45D-06. 22 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.68D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.64D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 787 with 138 vectors. Isotropic polarizability for W= 0.000000 262.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28666.500S Wed Mar 4 11:28:27 2026 -14.42659 -14.37290 -10.33004 -10.30658 -10.27112 -10.26919 -10.24966 -10.24904 -10.24558 -10.24165 -10.22011 -10.19930 -10.19639 -10.18982 -10.18859 -10.17892 -10.17704 -7.94343 -5.90816 -5.90518 -5.89829 -1.06384 -1.04068 -0.99859 -0.98789 -0.96667 -0.90844 -0.83345 -0.82057 -0.80010 -0.78935 -0.75013 -0.73238 -0.69670 -0.69048 -0.68571 -0.66931 -0.63294 -0.63164 -0.58717 -0.56977 -0.56291 -0.55282 -0.52956 -0.51250 -0.50121 -0.49105 -0.48639 -0.48223 -0.47554 -0.46651 -0.45387 -0.44755 -0.44488 -0.43875 -0.43271 -0.42119 -0.41786 -0.40703 -0.40546 -0.39994 -0.38910 -0.38419 -0.38272 -0.37454 -0.36683 -0.36406 -0.36044 -0.35841 -0.34575 -0.33861 -0.33208 -0.33179 -0.32499 -0.32143 -0.29868 -0.26847 -0.26641 -0.24243 -0.22261 -0.20837 -0.20494 -0.04494 -0.00795 0.00106 0.04476 0.06213 0.06739 0.07610 0.08755 0.09481 0.10367 0.11169 0.11824 0.12128 0.12785 0.12910 0.13341 0.13597 0.14727 0.15271 0.15737 0.15945 0.16313 0.16739 0.17137 0.17544 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1.27656 1.28593 1.29814 1.30594 1.31980 1.33256 1.34533 1.36932 1.38989 1.41568 1.43404 1.44390 1.47774 1.47979 1.50748 1.50986 1.51472 1.53891 1.54418 1.56684 1.57402 1.58808 1.60859 1.62996 1.63368 1.64670 1.65389 1.66357 1.68038 1.70134 1.70277 1.72739 1.72975 1.75794 1.76289 1.76600 1.77868 1.79393 1.80339 1.80990 1.82581 1.82785 1.83586 1.84286 1.84541 1.85112 1.85333 1.86248 1.87033 1.87276 1.88189 1.88919 1.89975 1.90743 1.91259 1.92309 1.93151 1.94088 1.94546 1.95339 1.96263 1.97188 1.98030 1.99090 2.00512 2.00702 2.02204 2.02737 2.04389 2.05848 2.06130 2.07269 2.08557 2.09587 2.10351 2.10960 2.11712 2.12338 2.12775 2.13436 2.13927 2.14860 2.15753 2.17260 2.18399 2.19143 2.19800 2.21697 2.21828 2.23530 2.24458 2.25201 2.26864 2.27196 2.27468 2.28540 2.30562 2.31881 2.32888 2.33450 2.34477 2.35215 2.35931 2.36115 2.37239 2.40366 2.41593 2.42282 2.44104 2.45409 2.45536 2.47257 2.47538 2.48599 2.50167 2.51276 2.52284 2.53280 2.54960 2.55288 2.56403 2.57630 2.58624 2.59763 2.60927 2.62194 2.63592 2.65718 2.66607 2.66703 2.67105 2.67994 2.69071 2.71196 2.71871 2.72446 2.74578 2.74992 2.75612 2.75718 2.76484 2.77463 2.78113 2.78825 2.81140 2.83256 2.84151 2.84617 2.87011 2.88108 2.88790 2.89165 2.89751 2.90319 2.91631 2.92028 2.92815 2.93523 2.95548 2.96203 2.99658 3.04063 3.05585 3.06349 3.09798 3.14302 3.19597 3.20958 3.22611 3.25028 3.26187 3.27432 3.30567 3.31059 3.33807 3.35214 3.40247 3.41988 3.42688 3.43424 3.43542 3.45256 3.45893 3.48137 3.48413 3.49111 3.49383 3.50742 3.57262 3.59751 3.90810 3.96227 4.02264 4.07091 4.16518 4.22342 4.24218 4.32591 4.34195 4.36059 4.39767 4.45384 4.50010 4.56012 4.56929 4.61664 4.64736 4.67157 4.71260 4.75106 4.77891 4.86415 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 S O O O N N N 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 H H H H H 0.038159 -0.509070 -0.650710 -0.643938 -0.415171 -0.476490 -0.400035 -0.068602 -0.133630 0.014457 -0.063481 0.582451 -0.300438 -0.315388 0.534592 0.442605 -0.085778 -0.097972 -0.188711 -0.180476 -0.190820 -0.196943 0.325862 0.170572 0.116666 0.188375 0.127374 0.114345 0.115414 0.133735 0.116787 0.114374 0.209931 0.152752 0.158185 0.145418 0.162743 0.127968 0.123042 0.124102 0.128774 0.114445 0.109940 0.115575 0.109011 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N N C C C C C C C C C C C C C C C 0.038159 -0.509070 -0.650710 -0.643938 -0.415171 -0.150628 -0.400035 0.101970 -0.133630 0.131123 0.124894 0.582451 0.056694 0.049507 0.534592 0.652536 0.225159 0.210189 0.062300 0.072400 0.033566 0.027643 0.00000 319.445 11.393 248.407 -0.493 -5.688 219.945 330.972 10.433 280.282 1.989 -7.724 263.558 -1.9352 -0.0016 -0.0012 -0.0001 8.8190 13.4233 20.7056 29.2994 33.0369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3396 29.0252 33.0274 46.7974 61.2930 67.5628 87.1535 116.7833 124.2931 141.4149 162.9328 212.1631 226.9679 237.0860 253.4299 266.0115 272.4473 283.8157 302.1352 308.1841 326.6235 344.7989 356.1279 375.4502 379.4098 402.5297 444.5966 470.3265 500.8758 512.0526 518.3999 549.8671 567.9987 605.7041 625.6117 664.8946 678.0065 698.9450 739.8105 757.1180 765.3292 779.8292 808.8791 813.5360 859.8455 864.3814 877.9582 879.7363 923.0628 923.2111 958.1735 962.8267 980.9521 982.8798 1003.7091 1024.9804 1027.5089 1033.4035 1037.0917 1057.7073 1103.4065 1110.9403 1123.8593 1147.1718 1151.6511 1176.6206 1189.0981 1199.2682 1219.9659 1226.0094 1231.8787 1234.4492 1275.6018 1279.4914 1283.3339 1284.4721 1309.7471 1316.0593 1347.8802 1352.3605 1355.8529 1368.4524 1384.0923 1386.4801 1391.8012 1396.3709 1400.8993 1404.1465 1408.2600 1416.5180 1423.9094 1476.9550 1482.2792 1489.9589 1496.3414 1499.2111 1499.4460 1504.5560 1509.4521 1510.7183 1515.8083 1516.1761 1550.5393 1726.4825 1743.9328 1848.3440 3034.5677 3040.3103 3046.4516 3047.8425 3052.2854 3056.1316 3068.6086 3079.7646 3080.8514 3085.6207 3092.5971 3094.6371 3098.0693 3122.4334 3126.1042 3132.1948 3134.0327 3135.3498 3138.1971 3140.3057 3146.5472 3226.0904 3564.0140 4.4697 4.6946 5.2705 7.4879 5.8877 6.0180 3.4851 7.9991 4.0127 3.7448 3.5542 3.0609 3.3008 2.4594 6.3740 2.4006 1.4112 2.3551 4.1060 1.1394 2.8519 3.5841 3.7513 2.8437 3.8525 3.3885 3.6466 3.0020 3.8882 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