Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (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 262.15349999999984 -1 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;6;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2825,.9667,-1.0006;-2.0822,-1.9551,1.2506;-3.9291,-.1073,-1.2351;.4204,-3.295,-.4227;2.0043,-2.5143,1.0304;-.7712,-.8334,-.3603;-1.0583,.5964,-.6296;.2992,1.2883,-.4317;-2.2364,.4403,.3796;1.2361,.1348,-.1519;.3405,2.2869,.719;-1.7769,-1.0256,.5382;.5595,-1.0185,-.1208;2.6562,.4586,.1749;1.7842,2.7239,.9994;-3.6838,.5904,-.0123;2.7001,1.5213,1.2843;1.0893,-2.3253,.2417;-4.0879,2.0505,-.1983;3.2536,.0162,-2.0548;-1.4023,.7261,-1.6659;.6,1.7807,-1.3653;-2.0688,.9849,1.3193;-.0691,1.8493,1.6372;-.2786,3.1596,.4817;3.2233,-.4135,.5152;2.1705,3.2845,.1394;1.8003,3.4051,1.8577;-4.3249,.1426,.756;3.7265,1.8881,1.4038;2.3996,1.0662,2.2367;-3.5054,2.5154,-1.0014;-5.1426,2.1276,-.4825;-3.9263,2.625,.7189;-4.8754,-.0162,-1.4399;2.2632,-.0468,-2.5151;3.5891,-.9705,-1.7187;3.9466,.3592,-2.8291; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 14 20 12 16 35 18 18 7 12 13 8 9 21 10 11 22 12 16 23 13 14 15 24 25 18 17 26 17 27 28 19 29 30 31 32 33 34 36 37 38 1.4256 1.4197 1.2102 1.4291 0.9725 1.3525 1.2227 1.483 1.3622 1.3647 1.5365 1.5591 1.0996 1.5122 1.5241 1.0975 1.5444 1.507 1.099 1.3375 1.4928 1.5342 1.0965 1.096 1.456 1.5369 1.0945 1.5383 1.0969 1.0959 1.5264 1.0963 1.0965 1.0975 1.0956 1.095 1.0943 1.094 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 16 7 7 12 6 6 6 8 8 9 7 7 7 10 10 11 7 7 7 12 12 16 8 8 13 8 8 8 15 15 24 2 2 6 6 6 10 1 1 1 10 10 17 11 11 11 17 17 27 3 3 3 9 9 19 14 14 14 15 15 30 4 4 5 16 16 16 32 32 33 1 1 1 36 36 37 1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 35 12 13 13 8 9 21 9 21 21 10 11 22 11 22 22 12 16 23 16 23 23 13 14 14 15 24 25 24 25 25 6 9 9 10 18 18 10 17 26 17 26 26 17 27 28 27 28 28 9 19 29 19 29 29 15 30 31 30 31 31 5 13 13 32 33 34 33 34 34 36 37 38 37 38 38 111.3905 107.5474 96.4813 110.5736 125.8025 103.8708 86.113 110.208 129.001 110.1624 112.6724 103.1636 114.5968 109.5495 110.0781 109.2581 109.9284 86.37 123.1915 112.8697 114.0167 109.7055 108.6316 110.4044 117.6754 131.5448 110.4934 111.1376 110.0555 108.1879 110.1398 106.7426 133.0673 135.5929 91.0314 111.8537 121.3493 126.5598 108.3453 109.6471 108.2242 109.5842 112.8389 108.1628 111.8047 109.4927 109.5127 109.5777 109.3995 106.9301 109.8009 108.5006 107.4497 112.4106 109.7996 108.7427 112.9468 109.6768 109.3821 108.4215 108.7768 107.4842 125.1812 109.9532 124.8655 110.7609 110.7305 111.1604 106.9752 108.2465 108.8331 111.6799 111.6611 107.618 110.7711 107.0777 107.7937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 14 35 35 35 12 12 12 13 13 13 7 7 13 13 7 7 12 12 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 7 7 11 11 22 22 7 7 7 10 10 10 22 22 22 7 7 16 16 23 23 7 7 7 12 12 12 23 23 23 8 8 14 14 8 8 8 13 13 13 8 8 8 24 24 24 25 25 25 6 6 10 10 1 1 1 10 10 10 26 26 26 11 11 11 27 27 27 28 28 28 3 3 3 9 9 9 29 29 29 1 1 1 1 1 1 3 3 3 6 6 6 6 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 20 20 20 16 16 16 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 17 26 36 37 38 9 19 29 8 9 21 8 9 21 2 9 2 9 10 18 10 18 10 11 22 10 11 22 10 11 22 12 16 23 12 16 23 12 16 23 13 14 13 14 13 14 15 24 25 15 24 25 15 24 25 2 6 2 6 2 6 3 19 29 3 19 29 3 19 29 6 18 6 18 1 17 26 1 17 26 17 27 28 17 27 28 17 27 28 4 5 4 5 15 30 31 15 30 31 15 30 31 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 -59.9967 -179.5579 62.6663 76.2232 -48.4236 -166.5303 177.9992 -58.7878 58.6221 128.7514 -0.517 -113.2652 -3.432 -132.7004 114.5514 -173.6664 0.5208 -52.4672 121.72 1.9127 176.6668 -112.8837 61.8703 3.4704 -116.187 119.7335 99.7927 -19.8647 -143.9442 -114.5446 125.798 1.7185 0.454 -116.0224 110.3266 -104.2705 139.2531 5.6021 110.7481 -5.7284 -139.3794 -2.6289 -176.407 120.0961 -53.6819 -119.0991 67.1228 169.5093 49.3927 -68.6372 53.7884 -66.3282 175.6419 -66.6129 173.2705 55.2405 173.4372 -0.4932 -61.6548 124.4148 60.4255 -113.505 44.5889 -76.2938 162.5166 -57.4546 -178.3373 60.473 179.8763 58.9936 -62.196 0.5632 -173.8582 173.1952 -1.2262 -69.2039 50.3968 170.9835 118.5965 -121.8028 -1.2161 -56.0025 65.6297 -177.4231 65.8689 -172.499 -55.5518 -177.8062 -56.1741 60.7731 36.0818 -143.9418 -149.9827 29.9936 69.701 -51.3525 -169.001 -49.0978 -170.1513 72.2002 -172.4848 66.4617 -51.1869 54.1632 175.9266 -67.4768 -67.4199 54.3435 170.9401 175.6492 -62.5874 54.0092 -60.1573 58.3532 179.4587 61.4694 179.98 -58.9146 -176.7378 -58.2272 62.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 38 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00321 0.00415 0.00477 0.00519 0.00551 0.00598 0.00610 0.01082 0.01229 0.01438 0.01706 0.01759 0.02087 0.02537 0.02640 0.03161 0.03359 0.03927 0.04042 0.04258 0.04580 0.04704 0.04860 0.04955 0.05084 0.05401 0.05568 0.05609 0.05639 0.05676 0.06487 0.06851 0.07018 0.07211 0.07484 0.07657 0.07832 0.07954 0.08212 0.08307 0.08454 0.08892 0.09709 0.09979 0.10480 0.11791 0.12209 0.13568 0.14547 0.15566 0.15940 0.15972 0.15992 0.16010 0.16025 0.16111 0.16179 0.17018 0.18295 0.19383 0.19899 0.20218 0.21295 0.24172 0.24911 0.25283 0.26065 0.26799 0.27088 0.27617 0.28170 0.28270 0.29157 0.29613 0.29877 0.31062 0.31608 0.31927 0.32831 0.33744 0.33885 0.33965 0.34000 0.34037 0.34070 0.34080 0.34111 0.34139 0.34152 0.34176 0.34221 0.34238 0.34329 0.34348 0.34378 0.34675 0.38157 0.40843 0.41751 0.42733 0.44583 0.47382 0.52927 0.56948 0.72305 0.93548 0.99562 -9.22466305e-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 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 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 2.72695 2.67793 2.29429 2.70544 1.82721 2.37471 2.38466 2.81885 2.64296 2.72050 2.92928 2.94367 2.06502 2.88873 2.91728 2.07217 2.91848 2.88210 2.06819 2.55337 2.84186 2.90789 2.07517 2.07295 2.88985 2.90722 2.06831 2.90857 2.07276 2.07145 2.88944 2.08175 2.07132 2.07349 2.06857 2.07026 2.06867 2.07663 2.07943 2.06577 1.97617 1.87878 1.62842 1.92402 2.25704 1.82521 1.54665 1.94369 2.17433 1.94402 1.97045 1.78158 2.08092 1.90461 1.89846 1.92335 1.87157 1.48961 2.08266 1.97560 2.05791 1.91845 1.90754 1.96894 2.04464 2.26073 1.92045 1.91485 1.92702 1.90368 1.92838 1.86864 2.31617 2.34985 1.61669 1.89654 2.10237 2.28404 1.94597 1.85627 1.91766 1.89932 1.90809 1.93628 1.95653 1.90660 1.91853 1.90443 1.91289 1.86240 1.86544 1.94593 1.91375 1.96492 1.87066 1.90122 1.96958 1.89717 1.88063 1.92805 1.91382 1.87145 2.23218 2.02154 2.02942 1.93334 1.92902 1.93627 1.88786 1.89495 1.88076 1.95743 1.94784 1.87129 1.88556 1.90013 1.90054 -1.23819 2.97700 0.88011 1.08485 -1.03366 -3.11346 3.11448 -1.01460 1.09238 2.14611 -0.04381 -2.03541 -0.19689 -2.38682 1.90477 -3.06683 0.04423 -0.97804 2.13301 0.08907 -3.03168 -1.87294 1.28950 0.21452 -1.87624 2.24978 1.93485 -0.15591 -2.31309 -1.88692 2.30550 0.14833 0.03974 -2.04653 1.95428 -1.82437 2.37254 0.09016 2.00618 -0.08010 -2.36247 -0.17979 3.09079 2.03467 -0.97794 -2.20145 1.06913 2.98595 0.89141 -1.16408 0.95575 -1.13879 3.08891 -1.12401 3.06464 1.00915 3.06764 -0.04242 -1.10607 2.06706 1.09534 -2.01471 0.87052 -1.27179 2.92117 -0.89381 -3.03611 1.15685 -3.10051 1.04037 -1.04985 0.06391 -3.10145 3.05655 -0.10881 -1.11706 0.92500 3.04227 2.17888 -2.06225 0.05502 -0.98762 1.12544 -3.11974 1.11367 -3.05645 -1.01844 -3.11998 -1.00691 1.03110 0.16765 -2.98283 -2.94782 0.18488 1.21775 -0.92734 -2.95000 -0.88070 -3.02579 1.23474 -2.98065 1.15744 -0.86521 0.95905 3.08683 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.72695 2.67793 2.29430 2.70544 1.82721 2.37471 2.38466 2.81885 2.64296 2.72050 2.92928 2.94367 2.06502 2.88873 2.91728 2.07217 2.91848 2.88210 2.06819 2.55337 2.84186 2.90789 2.07517 2.07295 2.88985 2.90722 2.06831 2.90857 2.07276 2.07145 2.88944 2.08175 2.07132 2.07349 2.06857 2.07026 2.06867 2.07663 2.07943 2.06577 1.97616 1.87878 1.62842 1.92402 2.25704 1.82521 1.54665 1.94369 2.17434 1.94402 1.97045 1.78158 2.08092 1.90461 1.89846 1.92335 1.87157 1.48961 2.08266 1.97560 2.05791 1.91845 1.90754 1.96895 2.04464 2.26073 1.92045 1.91485 1.92702 1.90368 1.92838 1.86864 2.31617 2.34985 1.61669 1.89654 2.10237 2.28404 1.94596 1.85627 1.91766 1.89932 1.90809 1.93628 1.95653 1.90660 1.91853 1.90443 1.91289 1.86240 1.86544 1.94594 1.91375 1.96492 1.87066 1.90122 1.96958 1.89717 1.88063 1.92805 1.91382 1.87145 2.23218 2.02154 2.02942 1.93334 1.92902 1.93627 1.88786 1.89495 1.88076 1.95743 1.94784 1.87129 1.88557 1.90013 1.90054 -1.23819 2.97699 0.88011 1.08485 -1.03366 -3.11346 3.11447 -1.01461 1.09237 2.14611 -0.04381 -2.03541 -0.19689 -2.38682 1.90477 -3.06683 0.04423 -0.97804 2.13301 0.08907 -3.03168 -1.87295 1.28949 0.21452 -1.87623 2.24978 1.93485 -0.15591 -2.31308 -1.88692 2.30551 0.14833 0.03974 -2.04653 1.95428 -1.82437 2.37254 0.09016 2.00618 -0.08010 -2.36247 -0.17979 3.09080 2.03466 -0.97794 -2.20145 1.06913 2.98595 0.89141 -1.16408 0.95575 -1.13879 3.08891 -1.12401 3.06464 1.00915 3.06764 -0.04242 -1.10607 2.06706 1.09534 -2.01471 0.87052 -1.27179 2.92117 -0.89381 -3.03612 1.15685 -3.10051 1.04037 -1.04985 0.06391 -3.10145 3.05655 -0.10881 -1.11706 0.92500 3.04227 2.17888 -2.06225 0.05502 -0.98762 1.12544 -3.11973 1.11367 -3.05645 -1.01844 -3.11998 -1.00691 1.03110 0.16766 -2.98281 -2.94781 0.18490 1.21775 -0.92735 -2.95000 -0.88070 -3.02579 1.23474 -2.98065 1.15744 -0.86521 0.95905 3.08683 -1.13743 -1.15527 0.97251 3.03143 3.09438 -1.06103 0.99789 -1.05523 1.03693 3.12210 1.04123 3.13339 -1.06463 3.11366 -1.07737 1.00781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000043 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.592712e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 14 20 12 16 35 18 18 7 12 13 8 9 21 10 11 22 12 16 23 13 14 15 24 25 18 17 26 17 27 28 19 29 30 31 32 33 34 36 37 38 1.443 1.4171 1.2141 1.4317 0.9669 1.2566 1.2619 1.4917 1.3986 1.4396 1.5501 1.5577 1.0928 1.5287 1.5438 1.0965 1.5444 1.5251 1.0944 1.3512 1.5038 1.5388 1.0981 1.097 1.5292 1.5384 1.0945 1.5391 1.0969 1.0962 1.529 1.1016 1.0961 1.0972 1.0946 1.0955 1.0947 1.0989 1.1004 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 7 7 12 6 6 6 8 8 9 7 7 7 10 10 11 7 7 7 12 12 16 8 8 13 8 8 8 15 15 24 2 2 6 6 6 10 1 1 1 10 10 17 11 11 11 17 17 27 3 3 3 9 9 19 14 14 14 15 15 30 4 4 5 16 16 16 32 32 33 1 1 1 36 36 37 1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 35 12 13 13 8 9 21 9 21 21 10 11 22 11 22 22 12 16 23 16 23 23 13 14 14 15 24 25 24 25 25 6 9 9 10 18 18 10 17 26 17 26 26 17 27 28 27 28 28 9 19 29 19 29 29 15 30 31 30 31 31 5 13 13 32 33 34 33 34 34 36 37 38 37 38 38 113.2259 107.6459 93.3018 110.2381 129.3187 104.5771 88.6167 111.3655 124.5801 111.384 112.8987 102.0769 119.2279 109.1262 108.7738 110.1996 107.2328 85.3486 119.3276 113.1934 117.9094 109.919 109.2942 112.8122 117.1493 129.5304 110.0335 109.713 110.4101 109.0731 110.4878 107.0654 132.7069 134.6363 92.6293 108.6638 120.4567 130.866 111.4956 106.3566 109.8739 108.8228 109.3257 110.9405 112.1006 109.2403 109.9238 109.1156 109.6005 106.7079 106.8817 111.4938 109.6496 112.5816 107.181 108.9319 112.8484 108.6996 107.7521 110.4691 109.6537 107.2261 127.8947 115.8259 116.2771 110.7722 110.5249 110.9402 108.1665 108.5726 107.7595 112.1524 111.6028 107.2169 108.0349 108.8696 108.893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 14 35 35 35 12 12 12 13 13 13 7 7 13 13 7 7 12 12 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 7 7 11 11 22 22 7 7 7 10 10 10 22 22 22 7 7 16 16 23 23 7 7 7 12 12 12 23 23 23 8 8 14 14 8 8 8 13 13 13 8 8 8 24 24 24 25 25 25 6 6 10 10 1 1 1 10 10 10 26 26 26 11 11 11 27 27 27 28 28 28 3 3 3 9 9 9 29 29 1 1 1 1 1 1 3 3 3 6 6 6 6 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 14 14 14 20 20 20 16 16 16 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 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-10.22190 -10.21738 -10.21578 -10.20530 -10.19568 -10.18873 -10.17989 -10.17691 -10.17690 -10.17667 -10.17628 -1.03781 -1.01785 -1.01774 -0.99026 -0.95843 -0.90145 -0.82618 -0.79342 -0.75666 -0.74877 -0.72016 -0.67619 -0.66036 -0.63886 -0.60137 -0.58598 -0.57691 -0.54623 -0.53286 -0.50347 -0.49039 -0.47930 -0.46804 -0.45922 -0.45555 -0.44959 -0.44112 -0.42824 -0.41954 -0.41229 -0.40291 -0.39904 -0.38741 -0.38324 -0.38106 -0.37708 -0.36935 -0.36760 -0.35985 -0.35652 -0.35368 -0.34121 -0.33061 -0.32567 -0.32151 -0.30594 -0.29761 -0.28352 -0.27238 -0.25710 -0.24761 -0.21704 -0.21134 -0.20225 -0.19839 -0.00608 0.01941 0.07665 0.09353 0.10750 0.11107 0.12725 0.12955 0.13158 0.14142 0.14836 0.15199 0.15858 0.16110 0.16633 0.16949 0.17441 0.17927 0.18286 0.18701 0.19450 0.20442 0.21086 0.21596 0.22409 0.22747 0.23993 0.24133 0.24878 0.25712 0.26515 0.27829 0.28574 0.28878 0.30393 0.31953 0.33434 0.34306 0.36280 0.40370 0.43019 0.44440 0.47900 0.48935 0.51028 0.52452 0.52617 0.53306 0.54602 0.54783 0.55690 0.55976 0.56710 0.58363 0.58700 0.59961 0.60943 0.61519 0.62438 0.62578 0.63855 0.64643 0.64961 0.65450 0.66513 0.67546 0.68512 0.68865 0.71545 0.72450 0.73111 0.73974 0.75394 0.75952 0.76969 0.77561 0.78030 0.78965 0.80538 0.81530 0.82330 0.83906 0.84421 0.85205 0.85999 0.86132 0.86831 0.87356 0.87538 0.87998 0.88740 0.89283 0.90610 0.90866 0.91802 0.92418 0.92996 0.93761 0.95118 0.95525 0.96323 0.97077 0.97885 0.98682 0.99846 0.99930 1.01273 1.01791 1.02295 1.03200 1.04972 1.05356 1.08910 1.09829 1.10190 1.13446 1.14471 1.15509 1.18484 1.19712 1.20409 1.21250 1.23052 1.24871 1.27414 1.28206 1.28763 1.31332 1.34059 1.34452 1.39138 1.40646 1.41643 1.42993 1.44813 1.45923 1.47218 1.48926 1.49772 1.52334 1.53247 1.57234 1.57566 1.59635 1.61337 1.62333 1.62992 1.64310 1.66152 1.67366 1.68283 1.69625 1.71476 1.72519 1.73673 1.74130 1.76311 1.77763 1.78387 1.79725 1.80231 1.81056 1.83311 1.83788 1.85359 1.86369 1.86586 1.87329 1.88680 1.89564 1.89714 1.91272 1.91662 1.92366 1.93531 1.93999 1.95692 1.96214 1.97293 1.98798 1.99283 1.99701 2.00244 2.01295 2.02488 2.03512 2.04176 2.05194 2.06095 2.06514 2.06872 2.07818 2.08097 2.09848 2.10655 2.11498 2.12264 2.12913 2.14489 2.16211 2.16678 2.17701 2.18972 2.19781 2.21690 2.22296 2.23210 2.24101 2.24971 2.27630 2.29689 2.30728 2.32229 2.32699 2.34719 2.35595 2.36291 2.38673 2.39816 2.40986 2.43418 2.43756 2.45260 2.47123 2.48226 2.49763 2.50905 2.52796 2.55209 2.55895 2.57185 2.58300 2.59657 2.60621 2.62779 2.63090 2.65099 2.65748 2.66021 2.67099 2.68637 2.70053 2.71094 2.71677 2.73415 2.74218 2.75105 2.75898 2.76578 2.78814 2.79366 2.80059 2.80531 2.81675 2.83226 2.84557 2.85081 2.86728 2.87512 2.88653 2.89078 2.89996 2.91220 2.92660 2.94186 2.94729 2.97180 2.98754 3.00500 3.01014 3.04016 3.05341 3.07493 3.10422 3.13288 3.19495 3.20624 3.23875 3.25468 3.31360 3.32395 3.32734 3.33803 3.37211 3.40985 3.42766 3.43603 3.44987 3.45667 3.47055 3.47661 3.50276 3.50679 3.52467 3.57603 3.91328 3.97870 4.04163 4.14920 4.18347 4.24560 4.29981 4.37783 4.42373 4.45694 4.48075 4.51179 4.57263 4.62783 4.65132 4.70742 4.76671 4.84233 4.84914 4.99259 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 O O O O O N 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 -0.519416 -0.528198 -0.574982 -0.649384 -0.647449 -0.504062 0.075800 -0.114175 -0.198368 0.015669 -0.177216 0.551601 0.164866 0.139071 -0.189584 0.178575 -0.194862 0.471585 -0.335284 -0.068683 0.111263 0.105670 0.135031 0.095373 0.098095 0.095436 0.102131 0.094094 0.096597 0.094737 0.099969 0.117830 0.112390 0.115000 0.328094 0.096909 0.095174 0.110703 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2662 17.8523 -2.9368 19.1467 -123.5800 -169.3014 -118.8295 -1.3177 2.9965 10.4815 13.6569 -32.0644 18.4075 -1.3177 2.9965 10.4815 -134.9694 134.0063 -26.1841 -38.5279 48.9734 -43.8556 13.4375 3.5892 -21.4515 4.6243 -3808.9018 -2666.3893 -765.2690 -13.3393 165.5346 141.7227 75.8606 32.7568 27.0676 -1215.1182 -800.4862 -503.7066 70.0753 15.5279 -2.0634 0 -975.3315007 4.855E-9 4.809E-6 10.1536013,-23.8391085,13.6855072,-0.9797086,2.2278104,7.7927058 C01 [X(C14H18N1O5)] -2.5336638 7.1228009 -1.1245214 0.000000638 -0.000004836 0.000000821 -0.000001912 0.000006542 0.000008066 0.000000542 -0.000003103 0.000000415 -0.000001467 0.000000254 0.000016085 -0.000000935 0.000001850 0.000014328 -0.000001109 0.000000237 0.000006078 0.000000523 -0.000001466 -0.000000219 0.000000563 -0.000000740 -0.000002407 -0.000000694 0.000002538 -0.000000945 -0.000000476 -0.000001190 0.000002963 -0.000000155 0.000003449 -0.000005677 -0.000000275 0.000003833 0.000004176 0.000000208 -0.000000402 0.000007179 0.000000006 0.000000019 0.000002436 -0.000000394 0.000003892 -0.000006401 0.000000001 0.000000986 -0.000002843 -0.000000557 0.000004098 -0.000000925 -0.000001533 0.000001213 0.000012376 0.000000705 -0.000000407 -0.000008473 0.000001418 -0.000009339 0.000003829 0.000000998 -0.000005432 -0.000000796 0.000001107 -0.000004493 -0.000004149 -0.000000856 0.000005869 -0.000003330 -0.000001062 0.000007152 -0.000003984 0.000000056 0.000003286 -0.000009506 -0.000000558 0.000000410 0.000006593 0.000000553 0.000000378 -0.000008384 -0.000000666 0.000007144 -0.000008800 -0.000000651 0.000004290 -0.000002234 -0.000000646 0.000004130 -0.000001670 -0.000001500 0.000007769 0.000000736 0.000001376 -0.000003804 -0.000009195 0.000001033 -0.000001692 -0.000009617 0.000000313 0.000002720 -0.000011017 0.000000772 -0.000004307 -0.000000368 0.000001510 -0.000010148 0.000004971 0.000001022 -0.000008358 0.000007748 0.000002104 -0.000012342 0.000002140 262.15349999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;6;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.175,1.0938,-1.0825;-2.2306,-1.8079,1.5726;-3.9186,-.2203,-1.1656;.3223,-3.4586,.0893;2.3484,-2.5687,.5607;-.8545,-.9141,-.1712;-1.1402,.5029,-.5396;.1978,1.2467,-.2962;-2.3349,.4823,.4599;1.1788,.0887,-.1134;.3219,2.1985,.9129;-1.8785,-.958,.7803;.5614,-1.1076,.0028;2.6276,.4411,.0822;1.7844,2.6458,1.0837;-3.7525,.6816,-.0661;2.7413,1.4502,1.2379;1.1287,-2.5072,.243;-4.0269,2.1274,-.4811;3.3383,.2212,-2.1871;-1.459,.5869,-1.5815;.4561,1.824,-1.192;-2.1788,1.1255,1.3315;-.0044,1.6825,1.8256;-.3331,3.0689,.7834;3.1955,-.4688,.3002;2.0859,3.2369,.2103;1.8743,3.3037,1.9558;-4.443,.4059,.7467;3.7795,1.7959,1.3017;2.5185,.9171,2.1707;-3.3366,2.4425,-1.2701;-5.0494,2.2306,-.8606;-3.9166,2.8065,.3703;-4.8232,-.1206,-1.4923;2.3814,-.1951,-2.5314;4.0075,-.6181,-1.9449;3.782,.805,-2.9978; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;6;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.175,1.0938,-1.0825;-2.2306,-1.8079,1.5726;-3.9186,-.2203,-1.1656;.3223,-3.4586,.0893;2.3484,-2.5687,.5607;-.8545,-.9141,-.1712;-1.1402,.5029,-.5396;.1978,1.2467,-.2962;-2.3349,.4823,.4599;1.1788,.0887,-.1134;.3219,2.1985,.9129;-1.8785,-.958,.7803;.5614,-1.1076,.0028;2.6276,.4411,.0822;1.7844,2.6458,1.0837;-3.7525,.6816,-.0661;2.7413,1.4502,1.2379;1.1287,-2.5072,.243;-4.0269,2.1274,-.4811;3.3383,.2212,-2.1871;-1.459,.5869,-1.5815;.4561,1.824,-1.192;-2.1788,1.1255,1.3315;-.0044,1.6825,1.8256;-.3331,3.0689,.7834;3.1955,-.4688,.3002;2.0859,3.2369,.2103;1.8743,3.3037,1.9558;-4.443,.4059,.7467;3.7795,1.7959,1.3017;2.5185,.9171,2.1707;-3.3366,2.4425,-1.2701;-5.0494,2.2306,-.8606;-3.9166,2.8065,.3703;-4.8232,-.1206,-1.4923;2.3814,-.1951,-2.5314;4.0075,-.6181,-1.9449;3.782,.805,-2.9978; 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 14 20 12 16 35 18 18 7 12 13 8 9 21 10 11 22 12 16 23 13 14 15 24 25 18 17 26 17 27 28 19 29 30 31 32 33 34 36 37 38 1.443 1.4171 1.2141 1.4317 0.9669 1.2566 1.2619 1.4917 1.3986 1.4396 1.5501 1.5577 1.0928 1.5287 1.5438 1.0965 1.5444 1.5251 1.0944 1.3512 1.5038 1.5388 1.0981 1.097 1.5292 1.5384 1.0945 1.5391 1.0969 1.0962 1.529 1.1016 1.0961 1.0972 1.0946 1.0955 1.0947 1.0989 1.1004 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 16 7 7 12 6 6 6 8 8 9 7 7 7 10 10 11 7 7 7 12 12 16 8 8 13 8 8 8 15 15 24 2 2 6 6 6 10 1 1 1 10 10 17 11 11 11 17 17 27 3 3 3 9 9 19 14 14 14 15 15 30 4 4 5 16 16 16 32 32 33 1 1 1 36 36 37 1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 35 12 13 13 8 9 21 9 21 21 10 11 22 11 22 22 12 16 23 16 23 23 13 14 14 15 24 25 24 25 25 6 9 9 10 18 18 10 17 26 17 26 26 17 27 28 27 28 28 9 19 29 19 29 29 15 30 31 30 31 31 5 13 13 32 33 34 33 34 34 36 37 38 37 38 38 113.2259 107.6459 93.3018 110.2381 129.3187 104.5771 88.6167 111.3655 124.5801 111.384 112.8987 102.0769 119.2279 109.1262 108.7738 110.1996 107.2328 85.3486 119.3276 113.1934 117.9094 109.919 109.2942 112.8122 117.1493 129.5304 110.0335 109.713 110.4101 109.0731 110.4878 107.0654 132.7069 134.6363 92.6293 108.6638 120.4567 130.866 111.4956 106.3566 109.8739 108.8228 109.3257 110.9405 112.1006 109.2403 109.9238 109.1156 109.6005 106.7079 106.8817 111.4938 109.6496 112.5816 107.181 108.9319 112.8484 108.6996 107.7521 110.4691 109.6537 107.2261 127.8947 115.8259 116.2771 110.7722 110.5249 110.9402 108.1665 108.5726 107.7595 112.1524 111.6028 107.2169 108.0349 108.8696 108.893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 20 14 14 14 35 35 35 12 12 12 13 13 13 7 7 13 13 7 7 12 12 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 7 7 11 11 22 22 7 7 7 10 10 10 22 22 22 7 7 16 16 23 23 7 7 7 12 12 12 23 23 23 8 8 14 14 8 8 8 13 13 13 8 8 8 24 24 24 25 25 25 6 6 10 10 1 1 1 10 10 10 26 26 26 11 11 11 27 27 27 28 28 28 3 3 3 9 9 9 29 29 29 1 1 1 1 1 1 3 3 3 6 6 6 6 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 20 20 20 16 16 16 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 17 26 36 37 38 9 19 29 8 9 21 8 9 21 2 9 2 9 10 18 10 18 10 11 22 10 11 22 10 11 22 12 16 23 12 16 23 12 16 23 13 14 13 14 13 14 15 24 25 15 24 25 15 24 25 2 6 2 6 2 6 3 19 29 3 19 29 3 19 29 6 18 6 18 1 17 26 1 17 26 17 27 28 17 27 28 17 27 28 4 5 4 5 15 30 31 15 30 31 15 30 31 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 -70.943 170.5693 50.4268 62.1575 -59.2243 -178.3882 178.4464 -58.1325 62.5886 122.9632 -2.5104 -116.6205 -11.2811 -136.7547 109.1352 -175.7163 2.534 -56.0377 122.2126 5.1032 -173.7022 -107.3118 73.8828 12.2912 -107.5004 128.9027 110.8585 -8.9331 -132.5301 -108.1127 132.0956 8.4987 2.277 -117.2577 111.9718 -104.5289 135.9364 5.1659 114.9454 -4.5892 -135.3597 -10.3011 177.0895 116.5777 -56.0317 -126.1338 61.2568 171.0822 51.0741 -66.697 54.7605 -65.2477 176.9813 -64.4009 175.5909 57.8199 175.7627 -2.4304 -63.3731 118.4338 62.7585 -115.4346 49.877 -72.8682 167.3709 -51.2113 -173.9565 66.2826 -177.646 59.6088 -60.1521 3.6616 -177.7001 175.1274 -6.2343 -64.0028 52.9984 174.3092 124.8404 -118.1584 3.1524 -56.5867 64.4832 -178.7477 63.8085 -175.1216 -58.3525 -178.7615 -57.6916 59.0775 9.6056 -170.9035 -168.8978 10.5931 69.7718 -53.1329 -169.0224 -50.4604 -173.3651 70.7454 -170.7787 66.3166 -49.5729 54.9497 176.8626 -65.1702 -66.1921 55.7209 173.6881 177.2947 -60.7923 57.1749 -60.4603 59.4117 178.8833 59.6578 179.5297 -60.9986 178.3994 -61.7286 57.743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00238 0.00284 0.00312 0.00436 0.00442 0.00470 0.00502 0.00517 0.00723 0.01200 0.01218 0.01443 0.01565 0.02229 0.02266 0.02792 0.03006 0.03379 0.03597 0.03772 0.03901 0.03970 0.04143 0.04167 0.04354 0.04486 0.04530 0.04956 0.04987 0.05439 0.05512 0.05742 0.05759 0.06301 0.06381 0.06650 0.06975 0.07095 0.07253 0.07586 0.07722 0.08463 0.08742 0.08793 0.08847 0.10214 0.11267 0.11929 0.12411 0.12703 0.12832 0.13124 0.14134 0.14828 0.15760 0.15948 0.16675 0.17742 0.18186 0.18555 0.18622 0.18946 0.19071 0.19953 0.20166 0.20542 0.20762 0.22185 0.22965 0.23218 0.24163 0.24840 0.25271 0.26533 0.27439 0.28056 0.28462 0.28686 0.29237 0.30100 0.31132 0.32032 0.32266 0.32654 0.32679 0.32902 0.33020 0.33100 0.33383 0.33519 0.33557 0.33640 0.33819 0.33883 0.33982 0.34027 0.34059 0.34449 0.36126 0.37016 0.37213 0.40247 0.52243 0.53856 0.57919 0.75228 0.83826 Angle between quadratic step and forces= 74.37 degrees. 1 2 0.00000899 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 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 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 2.72695 2.67793 2.29429 2.70544 1.82721 2.37471 2.38466 2.81885 2.64296 2.72050 2.92928 2.94367 2.06502 2.88873 2.91728 2.07217 2.91848 2.88210 2.06819 2.55337 2.84186 2.90789 2.07517 2.07295 2.88985 2.90722 2.06831 2.90857 2.07276 2.07145 2.88944 2.08175 2.07132 2.07349 2.06857 2.07026 2.06867 2.07663 2.07943 2.06577 1.97617 1.87878 1.62842 1.92402 2.25704 1.82521 1.54665 1.94369 2.17433 1.94402 1.97045 1.78158 2.08092 1.90461 1.89846 1.92335 1.87157 1.48961 2.08266 1.97560 2.05791 1.91845 1.90754 1.96894 2.04464 2.26073 1.92045 1.91485 1.92702 1.90368 1.92838 1.86864 2.31617 2.34985 1.61669 1.89654 2.10237 2.28404 1.94597 1.85627 1.91766 1.89932 1.90809 1.93628 1.95653 1.90660 1.91853 1.90443 1.91289 1.86240 1.86544 1.94593 1.91375 1.96492 1.87066 1.90122 1.96958 1.89717 1.88063 1.92805 1.91382 1.87145 2.23218 2.02154 2.02942 1.93334 1.92902 1.93627 1.88786 1.89495 1.88076 1.95743 1.94784 1.87129 1.88556 1.90013 1.90054 -1.23819 2.97700 0.88011 1.08485 -1.03366 -3.11346 3.11448 -1.01460 1.09238 2.14611 -0.04381 -2.03541 -0.19689 -2.38682 1.90477 -3.06683 0.04423 -0.97804 2.13301 0.08907 -3.03168 -1.87294 1.28950 0.21452 -1.87624 2.24978 1.93485 -0.15591 -2.31309 -1.88692 2.30550 0.14833 0.03974 -2.04653 1.95428 -1.82437 2.37254 0.09016 2.00618 -0.08010 -2.36247 -0.17979 3.09079 2.03467 -0.97794 -2.20145 1.06913 2.98595 0.89141 -1.16408 0.95575 -1.13879 3.08891 -1.12401 3.06464 1.00915 3.06764 -0.04242 -1.10607 2.06706 1.09534 -2.01471 0.87052 -1.27179 2.92117 -0.89381 -3.03611 1.15685 -3.10051 1.04037 -1.04985 0.06391 -3.10145 3.05655 -0.10881 -1.11706 0.92500 3.04227 2.17888 -2.06225 0.05502 -0.98762 1.12544 -3.11974 1.11367 -3.05645 -1.01844 -3.11998 -1.00691 1.03110 0.16765 -2.98283 -2.94782 0.18488 1.21775 -0.92734 -2.95000 -0.88070 -3.02579 1.23474 -2.98065 1.15744 -0.86521 0.95905 3.08683 -1.13743 -1.15527 0.97251 3.03143 3.09438 -1.06103 0.99789 -1.05523 1.03693 3.12210 1.04122 3.13339 -1.06463 3.11366 -1.07737 1.00781 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2.72695 2.67793 2.29430 2.70544 1.82721 2.37471 2.38466 2.81885 2.64296 2.72051 2.92928 2.94367 2.06502 2.88873 2.91728 2.07217 2.91848 2.88210 2.06819 2.55337 2.84186 2.90789 2.07517 2.07295 2.88985 2.90722 2.06831 2.90857 2.07276 2.07145 2.88944 2.08175 2.07132 2.07349 2.06857 2.07026 2.06867 2.07663 2.07943 2.06577 1.97616 1.87878 1.62843 1.92402 2.25704 1.82521 1.54665 1.94369 2.17434 1.94402 1.97045 1.78158 2.08092 1.90461 1.89846 1.92335 1.87157 1.48961 2.08266 1.97560 2.05791 1.91845 1.90754 1.96895 2.04464 2.26073 1.92045 1.91485 1.92702 1.90368 1.92838 1.86864 2.31617 2.34985 1.61669 1.89654 2.10237 2.28404 1.94596 1.85627 1.91766 1.89931 1.90809 1.93628 1.95653 1.90660 1.91853 1.90443 1.91289 1.86240 1.86544 1.94593 1.91375 1.96492 1.87066 1.90122 1.96958 1.89717 1.88063 1.92805 1.91382 1.87145 2.23218 2.02154 2.02942 1.93334 1.92902 1.93627 1.88786 1.89495 1.88076 1.95743 1.94784 1.87129 1.88557 1.90013 1.90054 -1.23819 2.97699 0.88011 1.08484 -1.03367 -3.11347 3.11444 -1.01464 1.09234 2.14611 -0.04381 -2.03541 -0.19690 -2.38683 1.90476 -3.06683 0.04423 -0.97804 2.13302 0.08907 -3.03168 -1.87295 1.28949 0.21453 -1.87622 2.24978 1.93485 -0.15590 -2.31308 -1.88692 2.30551 0.14834 0.03974 -2.04653 1.95428 -1.82437 2.37254 0.09016 2.00618 -0.08010 -2.36247 -0.17979 3.09079 2.03466 -0.97794 -2.20146 1.06913 2.98595 0.89141 -1.16408 0.95575 -1.13879 3.08891 -1.12401 3.06464 1.00915 3.06764 -0.04242 -1.10607 2.06706 1.09534 -2.01471 0.87052 -1.27179 2.92117 -0.89381 -3.03612 1.15685 -3.10051 1.04037 -1.04986 0.06391 -3.10144 3.05655 -0.10881 -1.11706 0.92500 3.04227 2.17889 -2.06224 0.05503 -0.98762 1.12545 -3.11973 1.11367 -3.05645 -1.01844 -3.11998 -1.00691 1.03110 0.16765 -2.98282 -2.94783 0.18489 1.21775 -0.92735 -2.95000 -0.88070 -3.02579 1.23474 -2.98065 1.15744 -0.86521 0.95905 3.08683 -1.13744 -1.15527 0.97251 3.03143 3.09437 -1.06103 0.99789 -1.05523 1.03693 3.12210 1.04123 3.13339 -1.06463 3.11366 -1.07737 1.00781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000046 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.667070e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 14 20 12 16 35 18 18 7 12 13 8 9 21 10 11 22 12 16 23 13 14 15 24 25 18 17 26 17 27 28 19 29 30 31 32 33 34 36 37 38 1.443 1.4171 1.2141 1.4317 0.9669 1.2566 1.2619 1.4917 1.3986 1.4396 1.5501 1.5577 1.0928 1.5287 1.5438 1.0965 1.5444 1.5251 1.0944 1.3512 1.5038 1.5388 1.0981 1.097 1.5292 1.5384 1.0945 1.5391 1.0969 1.0962 1.529 1.1016 1.0961 1.0972 1.0946 1.0955 1.0947 1.0989 1.1004 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 7 7 12 6 6 6 8 8 9 7 7 7 10 10 11 7 7 7 12 12 16 8 8 13 8 8 8 15 15 24 2 2 6 6 6 10 1 1 1 10 10 17 11 11 11 17 17 27 3 3 3 9 9 19 14 14 14 15 15 30 4 4 5 16 16 16 32 32 33 1 1 1 36 36 37 1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 35 12 13 13 8 9 21 9 21 21 10 11 22 11 22 22 12 16 23 16 23 23 13 14 14 15 24 25 24 25 25 6 9 9 10 18 18 10 17 26 17 26 26 17 27 28 27 28 28 9 19 29 19 29 29 15 30 31 30 31 31 5 13 13 32 33 34 33 34 34 36 37 38 37 38 38 113.2259 107.6459 93.3018 110.2381 129.3187 104.5771 88.6167 111.3655 124.5801 111.384 112.8987 102.0769 119.2279 109.1262 108.7738 110.1996 107.2328 85.3486 119.3276 113.1934 117.9094 109.919 109.2942 112.8122 117.1493 129.5304 110.0335 109.713 110.4101 109.0731 110.4878 107.0654 132.7069 134.6363 92.6293 108.6638 120.4567 130.866 111.4956 106.3566 109.8739 108.8228 109.3257 110.9405 112.1006 109.2403 109.9238 109.1156 109.6005 106.7079 106.8817 111.4938 109.6496 112.5816 107.181 108.9319 112.8484 108.6996 107.7521 110.4691 109.6537 107.2261 127.8947 115.8259 116.2771 110.7722 110.5249 110.9402 108.1665 108.5726 107.7595 112.1524 111.6028 107.2169 108.0349 108.8696 108.893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 14 35 35 35 12 12 12 13 13 13 7 7 13 13 7 7 12 12 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 7 7 11 11 22 22 7 7 7 10 10 10 22 22 22 7 7 16 16 23 23 7 7 7 12 12 12 23 23 23 8 8 14 14 8 8 8 13 13 13 8 8 8 24 24 24 25 25 25 6 6 10 10 1 1 1 10 10 10 26 26 26 11 11 11 27 27 27 28 28 28 3 3 3 9 9 9 29 29 1 1 1 1 1 1 3 3 3 6 6 6 6 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 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 14 14 14 20 20 20 16 16 16 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 10 17 26 36 37 38 9 19 29 8 9 21 8 9 21 2 9 2 9 10 18 10 18 10 11 22 10 11 22 10 11 22 12 16 23 12 16 23 12 16 23 13 14 13 14 13 14 15 24 25 15 24 25 15 24 25 2 6 2 6 2 6 3 19 29 3 19 29 3 19 29 6 18 6 18 1 17 26 1 17 26 17 27 28 17 27 28 17 27 28 4 5 4 5 15 30 31 15 30 31 15 30 31 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 -70.943 170.5693 50.4268 62.1575 -59.2243 -178.3882 178.4464 -58.1325 62.5886 122.9632 -2.5104 -116.6205 -11.2811 -136.7547 109.1352 -175.7163 2.534 -56.0377 122.2126 5.1032 -173.7022 -107.3118 73.8828 12.2912 -107.5004 128.9027 110.8585 -8.9331 -132.5301 -108.1127 132.0956 8.4987 2.277 -117.2577 111.9718 -104.5289 135.9364 5.1659 114.9454 -4.5892 -135.3597 -10.3011 177.0895 116.5777 -56.0317 -126.1338 61.2568 171.0822 51.0741 -66.697 54.7605 -65.2477 176.9813 -64.4009 175.5909 57.8199 175.7627 -2.4304 -63.3731 118.4338 62.7585 -115.4346 49.877 -72.8682 167.3709 -51.2113 -173.9565 66.2826 -177.646 59.6088 -60.1521 3.6616 -177.7001 175.1274 -6.2343 -64.0028 52.9984 174.3092 124.8404 -118.1584 3.1524 -56.5867 64.4832 -178.7477 63.8085 -175.1216 -58.3525 -178.7615 -57.6916 59.0775 9.6056 -170.9035 -168.8978 10.5931 69.7718 -53.1329 -169.0224 -50.4604 -173.3651 70.7454 -170.7787 66.3166 -49.5729 54.9497 176.8626 -65.1702 -66.1921 55.7209 173.6881 177.2947 -60.7923 57.1749 -60.4603 59.4117 178.8833 59.6578 179.5297 -60.9986 178.3994 -61.7286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 38 38 38 1.00e+00 60 F 0.000000 6.685047 0.000000 7.214799 3.587141 0.000000 5.498705 3.382548 5.481455 0.000000 4.098425 4.750773 6.911640 2.262643 0.000000 4.593372 2.394460 3.295246 2.815562 3.678644 0.000000 4.389237 3.315130 2.938389 4.269413 4.776621 1.491671 0.000000 3.083128 4.326643 4.455628 4.722707 4.462806 2.406621 1.550109 0.000000 5.754276 2.548326 2.375681 4.767377 5.590312 2.130585 1.557723 2.751406 0.000000 2.436041 4.250115 5.214026 3.654866 2.980619 2.267868 2.393984 1.528652 3.581804 0.000000 3.652687 4.796068 5.305935 5.716770 5.192019 3.499663 2.668885 1.543758 3.195222 2.497785 0.000000 5.763543 1.214088 2.914206 3.402089 4.528795 1.398596 2.102729 3.214114 1.544393 3.352851 3.850089 0.000000 3.585378 3.278672 4.714100 2.364760 2.374796 1.439629 2.404852 2.400857 3.335362 1.351186 3.437412 2.565189 0.000000 1.443038 5.557073 6.696835 4.530157 3.060318 3.745125 3.819335 2.587724 4.976994 1.503845 3.015744 4.769712 2.583391 0.000000 3.005828 6.016163 6.767374 6.355315 5.270895 4.605540 3.972453 2.525592 4.694463 2.887639 1.538789 5.147413 4.092858 2.564103 0.000000 7.013783 3.346533 1.431658 5.811075 6.941049 3.309868 2.660801 3.997104 1.525144 4.967012 4.456524 2.629874 4.670669 6.386351 5.986389 0.000000 2.387367 5.953732 7.274739 5.591727 4.094430 4.528294 4.373040 2.977305 5.225877 2.474114 2.553236 5.229882 3.580453 1.538435 1.539148 6.667886 0.000000 4.348727 3.679903 5.717485 1.256645 1.261906 2.577398 3.849856 3.905019 4.580434 2.620728 4.821176 3.425292 1.529244 3.311337 5.262128 5.838667 4.387643 0.000000 7.300509 4.788668 2.447794 7.102373 7.986438 4.405716 3.312870 4.319452 2.540657 5.602737 4.567355 3.965617 5.634831 6.887923 6.040535 1.529025 7.015863 6.970237 0.000000 1.417099 7.018917 7.341784 5.274447 4.039020 4.788791 4.780296 3.806621 6.265758 2.996886 4.755873 6.116532 3.777927 2.388179 4.357908 7.415526 3.687482 4.269872 7.796816 0.000000 4.688242 4.034679 2.621916 4.725476 5.389119 2.146370 1.092760 2.198228 2.223803 3.059597 3.462793 2.853211 3.076173 4.414671 4.675607 2.750544 5.131917 4.426969 3.190334 4.849170 0.000000 2.817394 5.296368 4.828848 5.437390 5.093933 3.202559 2.172349 1.096543 3.509720 2.167201 2.142100 4.132753 3.167400 2.872542 2.760095 4.503843 3.356511 4.612008 4.549111 3.444785 2.312914 0.000000 5.872950 2.943769 3.327655 5.367681 5.893783 2.858598 2.228711 2.883043 1.094441 3.799472 2.753231 2.175926 3.776289 5.013028 4.251966 2.151028 4.931687 5.031995 2.775767 6.605804 3.048540 3.714578 0.000000 4.348861 4.147627 5.280972 5.436199 5.020795 3.384111 2.876783 2.175484 2.955810 2.774891 1.098132 3.402491 3.380400 3.392343 2.162897 4.316088 2.817511 4.619782 4.658263 5.423207 3.863214 3.055776 2.298329 0.000000 4.437294 5.292094 5.241466 6.596899 6.246772 4.128795 2.997689 2.183490 3.286682 3.460000 1.096956 4.313203 4.341883 4.020290 2.180091 4.255950 3.504094 5.789788 4.016169 5.514766 3.608415 2.464686 2.735616 1.765282 0.000000 2.086659 5.731840 7.267770 4.151928 2.279176 4.101577 4.521949 3.504984 5.613795 2.132818 3.968314 5.120102 2.726684 1.094504 3.507994 7.052072 2.183647 2.903384 7.714497 2.585182 5.130199 3.871402 5.699834 4.146621 5.019938 0.000000 2.729545 6.777748 7.063948 6.924930 5.822051 5.101180 4.294785 2.789690 5.214736 3.292230 2.164105 5.799876 4.608837 2.850673 1.096857 6.379096 2.162816 5.823391 6.251034 4.050983 4.774846 2.572729 4.889028 3.065093 2.491648 3.869324 0.000000 3.975790 6.567031 7.464571 7.184812 6.054420 5.455325 4.812425 3.480444 5.283541 3.886101 2.172336 5.798936 4.999726 3.503173 1.096163 6.528787 2.168524 6.103808 6.492077 5.367377 5.568171 3.756249 4.643518 2.484955 2.510468 4.326499 1.759544 0.000000 7.864668 3.236915 2.079394 6.170373 7.416570 3.932145 3.545707 4.830229 2.128899 5.696015 5.093679 2.904716 5.280846 7.101819 6.626484 1.101616 7.276376 6.307414 2.155101 8.318055 3.789155 5.456212 2.446684 4.742831 4.897330 7.701311 7.136425 7.054619 0.000000 2.557898 7.012990 8.331470 6.405663 4.652622 5.566661 5.409826 3.960236 6.310291 3.417725 3.502562 6.314203 4.524773 2.156263 2.179527 7.735855 1.096097 5.163770 8.014240 3.853051 6.100483 4.155000 5.995956 3.821694 4.336175 2.544271 2.477031 2.516117 8.357574 0.000000 3.323500 5.507891 7.338965 5.319981 3.843386 4.496101 4.572047 3.402891 5.164390 2.774554 2.837073 4.978224 3.553748 2.144780 2.170007 6.662123 1.097241 4.168137 7.165122 4.488511 5.477945 4.047623 4.776194 2.658932 3.832254 2.424442 3.067845 2.481332 7.123949 1.765701 0.000000 6.652487 5.231676 2.727645 7.075189 7.796378 4.316799 3.019890 3.856226 2.799806 5.221810 4.267325 4.230067 5.423801 6.434798 5.639689 2.173326 6.649519 6.835809 1.094642 7.094363 2.658178 3.843606 3.137410 4.611372 3.691951 7.321885 5.676841 6.188895 3.072387 7.594163 6.960476 0.000000 8.305584 5.493288 2.716349 7.881890 8.932039 5.287837 4.285975 5.368395 3.488440 6.628471 5.656655 4.786871 6.585578 7.939023 7.117096 2.170885 8.106060 7.863470 1.095535 8.726479 4.014084 5.530426 3.777175 5.741801 5.064495 8.752863 7.285068 7.551303 2.506212 9.100224 8.257551 1.773759 0.000000 7.438747 5.057755 3.394153 7.569541 8.257061 4.848912 3.720564 4.450298 2.812810 5.795112 4.316144 4.300319 5.958774 6.964531 5.747652 2.175476 6.849806 7.328487 1.094696 8.115295 3.843988 4.746193 2.601821 4.322766 3.616748 7.830334 6.020036 6.024606 2.486303 7.817823 6.944150 1.777620 1.769228 0.000000 8.100248 4.354553 0.966919 6.333957 7.851099 4.257343 3.854923 5.339518 3.219655 6.161891 6.134800 3.812729 5.674764 7.636045 7.612383 1.955462 8.194094 6.643201 2.590386 8.198174 3.438982 5.634049 4.064398 6.122120 5.959251 8.223938 7.868126 8.274807 2.331315 9.245849 8.270092 2.971344 2.445103 3.585987 0.000000 2.095269 6.380718 6.446376 4.664615 3.898199 4.069158 4.105593 3.441337 5.625740 2.715351 4.672610 5.449422 3.250689 2.701161 4.636297 6.668564 4.128416 3.822570 7.117779 1.098904 4.032577 3.094703 6.120476 5.310398 5.386028 2.958955 4.402528 5.712536 7.594628 4.539942 4.833732 6.422046 7.993215 7.556004 7.279472 0.000000 2.089796 7.259573 7.974245 5.078121 3.582608 5.183862 5.452566 4.550778 6.871600 3.443150 5.448253 6.495200 3.988561 2.671174 4.976683 8.089237 4.001401 4.079536 8.615759 1.100389 5.609447 4.375276 7.214184 5.966965 6.314908 2.392065 4.816453 5.928426 8.927667 4.052131 4.638091 7.984880 9.556042 8.937496 8.856239 1.779659 0.000000 2.029828 7.991700 7.981740 6.299129 5.108829 5.695813 5.510237 4.510073 7.033915 3.950911 5.404399 7.030264 4.799400 3.309370 4.902812 8.085700 4.409162 5.339815 8.310308 1.093156 5.433353 3.919334 7.374047 6.194553 6.029671 3.583809 4.368381 5.866940 9.046063 4.412216 5.321898 7.506073 9.197490 8.638212 8.784815 1.783143 1.784614 0.000000 0.4826964 0.2687758 0.2074384 1 -975.331500650 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 1.45D+02 4.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 3.10D+01 1.38D+00. 114 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 2.03D-01 7.40D-02. 114 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.17D-03 4.32D-03. 114 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 2.99D-06 1.67D-04. 78 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 3.58D-09 5.37D-06. 17 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 3.27D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.00D-09 XBig12= 3.45D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 668 with 117 vectors. Isotropic polarizability for W= 0.000000 214.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16623.400S 2021-11-12T07:44:38.000 -14.34725 -10.28555 -10.24866 -10.24136 -10.22190 -10.21738 -10.21578 -10.20530 -10.19568 -10.18873 -10.17989 -10.17691 -10.17690 -10.17667 -10.17628 -1.03781 -1.01785 -1.01774 -0.99026 -0.95843 -0.90145 -0.82618 -0.79342 -0.75666 -0.74877 -0.72016 -0.67619 -0.66036 -0.63886 -0.60137 -0.58598 -0.57691 -0.54623 -0.53286 -0.50347 -0.49039 -0.47930 -0.46804 -0.45922 -0.45555 -0.44959 -0.44112 -0.42824 -0.41954 -0.41229 -0.40291 -0.39904 -0.38741 -0.38324 -0.38106 -0.37708 -0.36935 -0.36760 -0.35985 -0.35652 -0.35368 -0.34121 -0.33061 -0.32567 -0.32151 -0.30594 -0.29761 -0.28352 -0.27238 -0.25710 -0.24761 -0.21704 -0.21134 -0.20225 -0.19839 -0.00608 0.01941 0.07665 0.09353 0.10750 0.11107 0.12725 0.12955 0.13158 0.14142 0.14836 0.15199 0.15858 0.16110 0.16633 0.16949 0.17441 0.17927 0.18286 0.18701 0.19450 0.20442 0.21086 0.21596 0.22409 0.22747 0.23993 0.24133 0.24878 0.25712 0.26515 0.27829 0.28574 0.28878 0.30393 0.31953 0.33434 0.34306 0.36280 0.40370 0.43019 0.44440 0.47900 0.48935 0.51028 0.52452 0.52617 0.53306 0.54602 0.54783 0.55690 0.55976 0.56710 0.58363 0.58700 0.59961 0.60943 0.61519 0.62438 0.62578 0.63855 0.64643 0.64961 0.65450 0.66513 0.67546 0.68512 0.68865 0.71545 0.72450 0.73111 0.73974 0.75394 0.75952 0.76969 0.77561 0.78030 0.78965 0.80538 0.81530 0.82330 0.83906 0.84421 0.85205 0.85999 0.86132 0.86831 0.87356 0.87538 0.87998 0.88740 0.89283 0.90610 0.90866 0.91802 0.92418 0.92996 0.93761 0.95118 0.95525 0.96323 0.97077 0.97885 0.98682 0.99846 0.99930 1.01273 1.01791 1.02295 1.03200 1.04972 1.05356 1.08910 1.09829 1.10190 1.13446 1.14471 1.15509 1.18484 1.19712 1.20409 1.21250 1.23052 1.24871 1.27414 1.28206 1.28763 1.31332 1.34059 1.34452 1.39138 1.40646 1.41643 1.42993 1.44813 1.45923 1.47218 1.48926 1.49772 1.52334 1.53247 1.57234 1.57566 1.59635 1.61337 1.62333 1.62992 1.64310 1.66152 1.67366 1.68283 1.69625 1.71476 1.72519 1.73673 1.74130 1.76311 1.77763 1.78387 1.79725 1.80231 1.81056 1.83311 1.83788 1.85359 1.86369 1.86586 1.87329 1.88680 1.89564 1.89714 1.91272 1.91662 1.92366 1.93531 1.93999 1.95692 1.96214 1.97293 1.98798 1.99283 1.99701 2.00244 2.01295 2.02488 2.03512 2.04176 2.05194 2.06095 2.06514 2.06872 2.07818 2.08097 2.09848 2.10655 2.11498 2.12264 2.12913 2.14489 2.16211 2.16678 2.17701 2.18972 2.19781 2.21690 2.22296 2.23210 2.24101 2.24971 2.27630 2.29689 2.30728 2.32229 2.32699 2.34719 2.35595 2.36291 2.38673 2.39816 2.40986 2.43418 2.43756 2.45260 2.47123 2.48226 2.49763 2.50905 2.52796 2.55209 2.55895 2.57185 2.58300 2.59657 2.60621 2.62779 2.63090 2.65099 2.65748 2.66021 2.67099 2.68637 2.70053 2.71094 2.71677 2.73415 2.74218 2.75105 2.75898 2.76578 2.78814 2.79366 2.80059 2.80531 2.81675 2.83226 2.84557 2.85081 2.86728 2.87512 2.88653 2.89078 2.89996 2.91220 2.92660 2.94186 2.94729 2.97180 2.98754 3.00500 3.01014 3.04016 3.05341 3.07493 3.10422 3.13288 3.19495 3.20624 3.23875 3.25468 3.31360 3.32395 3.32734 3.33803 3.37211 3.40985 3.42766 3.43603 3.44987 3.45667 3.47055 3.47661 3.50276 3.50679 3.52467 3.57603 3.91328 3.97870 4.04163 4.14920 4.18347 4.24560 4.29981 4.37783 4.42373 4.45694 4.48075 4.51179 4.57263 4.62783 4.65132 4.70742 4.76671 4.84233 4.84914 4.99259 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 O O O O O N 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 -0.519415 -0.528197 -0.574982 -0.649384 -0.647448 -0.504064 0.075800 -0.114175 -0.198368 0.015670 -0.177216 0.551601 0.164865 0.139071 -0.189584 0.178576 -0.194862 0.471585 -0.335284 -0.068683 0.111263 0.105670 0.135031 0.095373 0.098095 0.095436 0.102131 0.094094 0.096596 0.094737 0.099969 0.117830 0.112390 0.115000 0.328094 0.096909 0.095174 0.110703 -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 O O O O O N C C C C C C C C C C C C C C -0.519415 -0.528197 -0.246888 -0.649384 -0.647448 -0.504064 0.187063 -0.008505 -0.063337 0.015670 0.016252 0.551601 0.164865 0.234507 0.006641 0.275172 -0.000156 0.471585 0.009936 0.234102 -1.00000 240.641 15.067 226.053 -8.531 -7.559 177.381 258.388 29.112 259.968 -11.304 -13.817 207.937 -10.5702 -6.5685 -0.0007 -0.0006 -0.0005 9.2839 23.1420 42.8828 52.3437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0678 42.5149 52.3042 73.8935 78.3561 89.4369 95.2802 127.8926 130.9736 154.6023 169.8654 194.8455 219.8481 238.4600 249.2459 264.8360 290.1659 312.8614 338.8673 347.3843 391.9426 398.4309 434.6143 456.7500 464.4682 480.3120 537.4023 558.1670 583.0072 658.8721 673.8454 690.4250 739.0459 774.0651 776.7734 810.3298 819.0254 858.5717 865.7172 875.9872 902.8041 928.5516 943.4753 968.9545 971.6910 1012.9955 1032.8409 1052.3081 1066.9635 1070.9502 1094.8705 1103.4714 1111.9810 1121.8103 1133.3040 1152.4570 1165.3109 1183.2347 1184.5791 1205.6003 1224.9092 1229.5824 1239.6656 1252.0263 1274.5051 1286.3156 1314.2020 1328.9461 1337.0856 1351.6494 1363.1163 1371.5968 1376.0727 1381.5835 1393.8897 1394.9838 1401.0270 1418.5396 1421.9462 1478.7445 1483.5328 1486.7714 1493.6457 1499.5331 1502.7166 1503.4724 1517.6155 1673.5589 1700.9805 1822.4403 2989.1720 2993.1433 3024.4809 3037.4963 3040.9554 3041.5526 3044.0287 3045.0580 3070.1684 3078.5622 3082.7893 3087.8065 3092.8014 3096.8506 3111.9079 3119.2579 3123.1979 3810.0751 9.2499 4.7418 5.5670 3.7103 4.1717 2.8690 5.7532 3.9069 4.9074 2.0601 3.4949 5.0503 2.2163 2.5663 1.0628 1.1443 4.0673 2.7269 4.0926 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