Gaussian 16 GINC-GECKO GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 21-May-2019 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 254.22069999999985 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9255,-2.2076,-.6183;-1.8781,.8302,-1.7939;-.3777,1.0834,-1.9473;-.2112,-.2046,.6322;-2.3555,-.1607,-.7469;.1917,1.8189,-.7614;-1.6077,-.6335,.3543;.266,1.1871,.4911;.7175,-1.131,.9399;2.1469,-.8064,1.2359;-3.6907,-.5987,-.895;.6453,3.139,-.8944;-2.2287,-1.5144,1.2674;.7849,1.8854,1.5923;3.067,-1.9499,.8104;-4.2775,-1.4823,.0085;1.1637,3.8236,.2047;-3.5454,-1.9393,1.093;1.2324,3.1981,1.4466;3.7758,-3.3271,-1.0263;3.2559,-1.0103,-1.3928;1.9621,-2.4521,-.7977;-2.2914,1.7867,-1.4739;-2.1862,.3939,-2.7441;.1029,.1051,-1.9531;-.2617,1.7526,-2.7998;.3125,-2.1429,.9494;2.3975,.0502,.6102;2.2203,-.7289,2.3207;-4.2881,-.243,-1.7345;.5944,3.6381,-1.8621;-1.6748,-1.8774,2.1332;.8408,1.4043,2.5688;2.7176,-2.8532,1.3106;4.0938,-1.6119,.9504;-5.3059,-1.8149,-.1326;1.5157,4.8491,.0929;-4.002,-2.6281,1.8038;1.6363,3.7358,2.3044;4.1601,-3.8331,-.1406;3.1915,-4.0292,-1.621;4.609,-2.9526,-1.621;3.4826,-.1889,-.713;4.1235,-1.2119,-2.0211;2.4077,-.7384,-2.0211; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 15 20 21 22 3 5 23 24 6 25 26 7 8 9 7 11 8 12 13 14 10 27 15 28 29 16 30 17 31 18 32 19 33 34 35 18 36 19 37 38 39 40 41 42 43 44 45 1.4586 1.4638 1.4637 1.01 1.5293 1.5186 1.09 1.09 1.5072 1.09 1.09 1.4871 1.478 1.3474 1.4126 1.413 1.4048 1.4022 1.4126 1.4034 1.4954 1.09 1.5281 1.09 1.09 1.3933 1.09 1.3948 1.09 1.3945 1.09 1.3945 1.09 1.09 1.09 1.386 1.09 1.3922 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 20 20 21 3 3 3 5 5 23 2 2 2 6 6 25 7 7 8 2 2 7 3 3 8 4 4 5 4 4 6 4 4 10 9 9 9 15 15 28 5 5 16 6 6 17 7 7 18 8 8 19 1 1 1 10 10 34 11 11 18 12 12 19 13 13 16 14 14 17 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 9 9 7 11 11 8 12 12 5 13 13 6 14 14 10 27 27 15 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 10 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.5956 110.6008 108.0149 110.3023 108.631 108.6213 119.0534 104.8418 104.842 104.5351 104.5351 120.0003 111.8712 106.53 106.5302 105.9963 105.9963 119.9998 123.8447 119.4498 116.5308 126.1192 115.2822 118.5677 120.1354 120.4655 119.3983 123.1128 118.1582 118.6798 119.4411 120.8637 119.6944 123.6981 112.593 123.7089 110.9768 106.0668 106.0668 106.8427 106.8428 119.9999 121.7742 119.8334 118.3923 120.5031 120.0131 119.4838 121.6186 119.8511 118.5303 120.335 120.1497 119.5152 110.2747 105.7802 105.7803 107.418 107.4184 120.0 119.6061 120.4574 119.9365 120.0491 120.067 119.8839 119.7446 120.4303 119.8251 120.019 120.0722 119.9087 109.4711 109.4714 109.4714 109.4711 109.4713 109.4711 109.4711 109.4714 109.4713 109.4713 109.4714 109.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 22 22 22 15 15 15 21 21 21 22 22 22 15 15 15 20 20 20 22 22 22 5 5 5 23 23 23 24 24 24 3 3 23 23 24 24 2 2 25 25 26 26 8 8 9 9 7 7 9 9 7 7 8 8 2 2 11 11 2 2 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 4 4 4 27 27 27 9 9 9 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 33 33 11 11 36 36 12 12 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 34 35 10 34 35 10 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 25 26 6 25 26 6 25 26 7 11 7 11 7 11 8 12 8 12 8 12 5 13 5 13 6 14 6 14 10 27 10 27 4 13 4 13 16 30 16 30 4 14 4 14 17 31 17 31 18 32 18 32 19 33 19 33 15 28 29 15 28 29 1 34 35 1 34 35 1 34 35 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 13 38 13 38 14 39 14 39 -178.3926 -62.5434 65.7577 59.1114 174.9606 -56.7383 -59.6363 56.2129 -175.486 11.3431 131.343 -108.657 134.0132 -105.9869 14.0131 -107.0386 12.9613 132.9614 -2.8483 117.1518 -122.8484 -125.5154 -5.5153 114.4845 115.5306 -124.4693 -4.4695 -69.3416 46.055 175.2616 47.0318 162.4284 -68.365 174.2849 -70.3185 58.8881 17.8848 -164.1764 -98.6502 79.2886 134.4199 -47.6413 68.1256 -111.5558 -47.5967 132.7219 -176.152 4.1666 41.2641 -136.1454 -133.7608 48.8296 -60.1209 119.5549 115.0373 -65.2869 179.9977 -0.002 4.6153 -175.3844 -0.0691 177.3277 -177.9469 -0.5501 -178.4052 1.5949 -0.301 179.6992 0.3472 -179.3325 -179.968 0.3523 179.547 -0.4533 -0.1368 179.8629 178.5732 -1.4269 1.0463 -178.9538 179.9828 -0.0175 -0.3423 179.6575 -149.2055 -33.5254 95.1143 30.7942 146.4743 -84.886 59.16 -55.6578 173.9782 -56.0383 -170.8561 58.7799 174.3584 59.5405 -70.8234 0.6875 -179.3124 -179.3127 0.6875 -0.0938 179.906 179.9065 -0.0937 -0.6731 179.3272 179.327 -0.6727 0.1118 -179.8881 -179.8879 0.1122 -0.1986 179.8012 179.8013 -0.199 0.1068 -179.8932 -179.893 0.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00212 0.00258 0.00312 0.00423 0.00625 0.00997 0.01285 0.01474 0.01521 0.01683 0.01821 0.01899 0.02039 0.02056 0.02093 0.02101 0.02127 0.02142 0.02171 0.02176 0.02182 0.02210 0.02213 0.02243 0.02985 0.03069 0.03335 0.03599 0.03893 0.04285 0.04443 0.04973 0.05092 0.05202 0.05357 0.05537 0.05859 0.06055 0.06198 0.06295 0.06333 0.06590 0.08598 0.09211 0.09279 0.09625 0.10338 0.11781 0.11938 0.13388 0.15113 0.15223 0.15519 0.15857 0.15873 0.15991 0.15998 0.15999 0.16003 0.16011 0.16051 0.16247 0.16336 0.16688 0.16911 0.17208 0.17519 0.18071 0.20271 0.21200 0.21956 0.21994 0.22215 0.22632 0.22763 0.23469 0.24047 0.24645 0.25015 0.26597 0.27963 0.29724 0.30067 0.31177 0.31951 0.33084 0.33771 0.34142 0.34431 0.34595 0.34710 0.34769 0.34793 0.34798 0.34805 0.34811 0.34812 0.34813 0.34815 0.34819 0.34819 0.34839 0.34880 0.34898 0.34920 0.34968 0.35327 0.35403 0.35696 0.35905 0.36649 0.37255 0.37914 0.38244 0.39421 0.41031 0.41468 0.41774 0.43783 0.43955 0.45606 0.45855 0.45941 0.46000 0.46287 0.46637 0.47340 0.62855 -1.85889331e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.86896 2.83782 2.83887 1.94015 2.90326 2.88128 2.07635 2.07238 2.85086 2.07219 2.06811 2.83341 2.82565 2.55216 2.67464 2.65552 2.66177 2.64351 2.66681 2.64984 2.84744 2.05922 2.89312 2.06383 2.07597 2.62882 2.05511 2.63926 2.05409 2.62729 2.05057 2.63830 2.05229 2.06320 2.06222 2.63732 2.05213 2.63615 2.05218 2.05189 2.05191 2.05768 2.05753 2.05886 2.05926 2.05779 2.05550 1.94287 1.97041 1.85585 1.94025 1.87548 1.87301 2.06860 1.88833 1.88900 1.88668 1.87780 1.84076 1.96176 1.90892 1.88785 1.92551 1.91471 1.86205 2.06070 2.08798 2.13228 2.20408 2.01478 2.06430 2.08069 2.12357 2.07865 2.17194 2.04267 2.06847 2.09136 2.10500 2.08677 2.22369 2.05382 2.00568 1.96448 1.95022 1.91859 1.94221 1.83256 1.84833 2.13832 2.06388 2.08097 2.11321 2.07917 2.09081 2.13243 2.06823 2.08219 2.10772 2.08214 2.09326 1.97017 1.84831 1.86171 1.92888 1.95322 1.89662 2.08095 2.09635 2.10588 2.09039 2.09356 2.09924 2.08178 2.09438 2.10696 2.08959 2.09219 2.10141 1.89746 1.89694 1.89305 1.92398 1.92573 1.92593 1.89136 1.89277 1.90919 1.92513 1.92826 1.91655 -2.85748 -0.74476 1.27353 1.22928 -2.94119 -0.92290 -0.82001 1.29271 -2.97219 1.02809 3.12261 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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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.86896 2.83782 2.83887 1.94015 2.90326 2.88128 2.07635 2.07238 2.85086 2.07219 2.06811 2.83341 2.82565 2.55216 2.67464 2.65552 2.66177 2.64351 2.66681 2.64984 2.84744 2.05922 2.89312 2.06383 2.07597 2.62882 2.05511 2.63926 2.05409 2.62729 2.05057 2.63830 2.05229 2.06320 2.06222 2.63732 2.05213 2.63615 2.05218 2.05189 2.05191 2.05768 2.05753 2.05886 2.05926 2.05779 2.05550 1.94287 1.97041 1.85585 1.94025 1.87548 1.87301 2.06860 1.88833 1.88900 1.88668 1.87780 1.84076 1.96176 1.90892 1.88785 1.92551 1.91471 1.86205 2.06070 2.08798 2.13228 2.20408 2.01478 2.06430 2.08069 2.12357 2.07865 2.17193 2.04267 2.06847 2.09136 2.10500 2.08677 2.22369 2.05382 2.00568 1.96448 1.95022 1.91859 1.94221 1.83256 1.84833 2.13832 2.06388 2.08097 2.11321 2.07917 2.09081 2.13243 2.06823 2.08219 2.10772 2.08214 2.09326 1.97017 1.84831 1.86171 1.92888 1.95322 1.89662 2.08095 2.09635 2.10588 2.09039 2.09356 2.09924 2.08178 2.09438 2.10696 2.08959 2.09219 2.10141 1.89746 1.89694 1.89305 1.92398 1.92574 1.92593 1.89136 1.89277 1.90919 1.92513 1.92826 1.91655 -2.85748 -0.74476 1.27353 1.22928 -2.94118 -0.92289 -0.82001 1.29271 -2.97218 1.02809 3.12262 -1.06627 -3.04207 -0.94754 1.14675 -0.99737 1.09716 -3.09173 1.09060 -3.10263 -1.01269 -1.10722 0.98273 3.07267 3.12976 -1.06347 1.02647 -1.13558 1.00940 3.03104 1.01852 -3.11968 -1.09804 3.00501 -1.13319 0.88846 0.18603 -2.94672 -1.96889 1.18154 2.33421 -0.79855 1.22140 -1.89431 -0.91423 2.25324 -2.96067 0.20680 0.81128 -2.31391 -2.40057 0.75743 -1.13057 1.99956 2.08317 -1.06988 -3.09080 0.04892 -0.02245 3.11727 0.00875 3.13371 3.14129 -0.01694 -3.14105 0.00667 0.00863 -3.12684 0.02521 -3.10504 -3.14159 0.01134 3.10776 -0.03490 -0.00798 3.13255 -3.14077 0.02897 0.01623 -3.09722 -3.13685 -0.00792 -0.00668 3.12225 -2.33631 -0.13605 1.91083 0.80712 3.00738 -1.22893 1.04626 -1.02002 -3.13637 -1.15832 3.05860 0.94224 3.13299 1.06671 -1.04964 0.00141 3.13895 3.13682 -0.00882 -0.00024 -3.14005 -3.14077 0.00261 -0.00622 -3.13562 3.10701 -0.02240 -0.00159 3.13877 -3.13044 0.00992 -0.00275 3.12656 -3.14027 -0.01096 0.00507 -3.13529 -3.13832 0.00451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.506258e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 15 20 21 22 3 5 23 24 6 25 26 7 8 9 7 11 8 12 13 14 10 27 15 28 29 16 30 17 31 18 32 19 33 34 35 18 36 19 37 38 39 40 41 42 43 44 45 1.5182 1.5017 1.5023 1.0267 1.5363 1.5247 1.0988 1.0967 1.5086 1.0966 1.0944 1.4994 1.4953 1.3505 1.4154 1.4052 1.4085 1.3989 1.4112 1.4022 1.5068 1.0897 1.531 1.0921 1.0986 1.3911 1.0875 1.3966 1.087 1.3903 1.0851 1.3961 1.086 1.0918 1.0913 1.3956 1.0859 1.395 1.086 1.0858 1.0858 1.0889 1.0888 1.0895 1.0897 1.0889 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 20 20 21 3 3 3 5 5 23 2 2 2 6 6 25 7 7 8 2 2 7 3 3 8 4 4 5 4 4 6 4 4 10 9 9 9 15 15 28 5 5 16 6 6 17 7 7 18 8 8 19 1 1 1 10 10 34 11 11 18 12 12 19 13 13 16 14 14 17 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 9 9 7 11 11 8 12 12 5 13 13 6 14 14 10 27 27 15 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 10 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.3181 112.8964 106.3325 111.1684 107.4569 107.3158 118.522 108.1936 108.2316 108.0989 107.5901 105.468 112.4005 109.3731 108.1659 110.3237 109.7048 106.6874 118.0692 119.6322 122.1704 126.2843 115.4383 118.2755 119.2145 121.6714 119.0978 124.4427 117.0363 118.5145 119.8261 120.6074 119.5633 127.4079 117.6752 114.9168 112.5564 111.7391 109.9269 111.2806 104.9978 105.9015 122.5168 118.2514 119.2309 121.0779 119.1276 119.7944 122.1793 118.5007 119.3007 120.7632 119.2981 119.9347 112.8823 105.9005 106.6682 110.5169 111.9113 108.6681 119.2296 120.1123 120.6578 119.7703 119.9523 120.2773 119.2771 119.9992 120.7199 119.7244 119.8739 120.4017 108.7166 108.6865 108.4636 110.2359 110.3365 110.3478 108.3667 108.4475 109.3886 110.3021 110.481 109.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 21 21 21 22 22 22 15 15 15 21 21 21 22 22 22 15 15 15 20 20 20 22 22 22 5 5 5 23 23 23 24 24 24 3 3 23 23 24 24 2 2 25 25 26 26 8 8 9 9 7 7 9 9 7 7 8 8 2 2 11 11 2 2 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 4 4 4 27 27 27 9 9 9 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 33 33 11 11 36 36 12 12 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 34 35 10 34 35 10 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 25 26 6 25 26 6 25 26 7 11 7 11 7 11 8 12 8 12 8 12 5 13 5 13 6 14 6 14 10 27 10 27 4 13 4 13 16 30 16 30 4 14 4 14 17 31 17 31 18 32 18 32 19 33 19 33 15 28 29 15 28 29 1 34 35 1 34 35 1 34 35 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 13 38 13 38 14 39 14 -163.7217 -42.6719 72.9677 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-0.6278 0.2903 -179.6387 -179.8124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 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2.78647 2.79451 2.81000 2.82123 2.83976 2.85435 2.85895 2.86623 2.87633 2.88829 2.91630 2.92041 2.93275 2.94327 2.96719 3.01515 3.04631 3.04824 3.08034 3.11479 3.15341 3.20435 3.20662 3.21015 3.23873 3.24065 3.24278 3.26063 3.28556 3.29362 3.30863 3.33185 3.34521 3.36357 3.37093 3.38315 3.39772 3.42751 3.44299 3.46033 3.47037 3.47432 3.49243 3.51498 3.52770 3.55105 3.84352 3.85199 4.10244 4.10981 4.13696 4.14800 4.16292 4.18648 4.21235 4.26212 4.37485 4.38290 4.43886 4.44480 4.45731 4.47694 4.48158 4.54587 4.58496 4.65099 4.70845 4.84748 4.86825 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.432457 -0.240198 -0.264402 -0.016210 0.089649 0.108707 0.038849 0.011093 -0.138423 -0.242627 -0.140638 -0.152308 -0.125742 -0.119088 -0.080868 -0.094789 -0.092604 -0.109708 -0.107558 -0.200515 -0.204844 0.360702 0.126510 0.122215 0.118770 0.111143 0.112928 0.139668 0.161375 0.096722 0.100166 0.101601 0.105435 0.173441 0.177396 0.102572 0.103376 0.102457 0.104091 0.182199 0.179663 0.185498 0.185126 0.182172 0.179454 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.9715 -9.0892 -3.3515 17.0014 -69.5698 -91.0311 -105.6570 -26.7315 -5.8079 2.1575 19.1828 -2.2784 -16.9044 -26.7315 -5.8079 2.1575 117.5115 -36.1689 2.5849 85.1932 -116.5254 -36.2693 16.0316 -6.4537 -9.4935 33.3141 -3470.9136 -2590.3522 -1155.1042 -205.5691 -53.1465 -101.3444 62.5611 31.1048 27.3410 -937.1070 -819.3421 -620.3907 53.6902 -54.9717 -4.0921 0 -831.2203278 1.632E-9 3.114E-6 14.2619316,-1.6939519,-12.5679797,-19.8742104,-4.3180563,1.6040596 C01 [X(C20H24N1)] 5.221179 -3.4189647 -1.2304585 -0.000001062 -0.000002104 0.000001720 -0.000000821 -0.000002279 -0.000000163 -0.000000742 -0.000003054 -0.000001664 0.000000736 0.000001714 0.000000453 -0.000000501 0.000000094 0.000001768 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0.000004207 0.000002630 0.000004931 -0.000003454 -0.000000226 0.000001442 0.000003568 0.000000226 0.000000763 0.000000523 -0.000000501 0.000002706 0.000006791 0.000002302 -0.000000012 -0.000010262 0.000000616 0.000005859 0.000007227 0.000003436 0.000004106 -0.000008322 -0.000002141 -0.000002350 0.000005530 -0.000002843 -0.000005340 0.000003631 -0.000001974 -0.000003177 0.000003002 -0.000000795 -0.000003437 -0.000001798 -0.000001864 -0.000005550 -0.000000824 -0.000000404 -0.000002697 -0.000002394 254.22069999999985 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0098,-2.088,-.6973;-1.8572,.7046,-1.8815;-.3534,1.0017,-1.9856;-.1576,-.2264,.6218;-2.3472,-.1799,-.7403;.1552,1.8096,-.8175;-1.5886,-.6017,.3777;.2323,1.2073,.4534;.7123,-1.1613,1.0612;2.1628,-.9657,1.4192;-3.6812,-.6104,-.8403;.5237,3.1518,-.9578;-2.2127,-1.4155,1.347;.6621,1.9642,1.5528;3.0667,-2.046,.8192;-4.279,-1.4215,.1188;.9551,3.8995,.1402;-3.5351,-1.8277,1.2275;1.0216,3.3046,1.4002;3.5757,-3.3732,-1.2295;3.666,-.8992,-1.3399;2.015,-2.0616,-.9498;-2.393,1.6622,-1.8255;-2.1815,.2425,-2.8217;.1992,.0579,-2.0653;-.1774,1.5485,-2.9171;.3437,-2.18,1.1789;2.513,.0348,1.1564;2.2956,-1.0553,2.506;-4.2595,-.2975,-1.7065;.4725,3.6147,-1.9399;-1.6437,-1.7042,2.2248;.7027,1.5005,2.534;2.7558,-3.0364,1.1578;4.1135,-1.8973,1.0893;-5.3141,-1.7292,.0035;1.2355,4.9406,.0107;-3.9817,-2.4493,1.9976;1.3499,3.878,2.2619;3.0059,-4.2037,-.8156;3.4963,-3.3661,-2.3153;4.6199,-3.4421,-.9264;4.7223,-.9038,-1.0725;3.5491,-.9827,-2.4193;3.1879,.0118,-.9867; Gaussian 16 GINC-GECKO 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 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0098,-2.088,-.6973;-1.8572,.7046,-1.8815;-.3534,1.0017,-1.9856;-.1576,-.2264,.6218;-2.3472,-.1799,-.7403;.1552,1.8096,-.8175;-1.5886,-.6017,.3777;.2323,1.2073,.4534;.7123,-1.1613,1.0612;2.1628,-.9657,1.4192;-3.6812,-.6104,-.8403;.5237,3.1518,-.9578;-2.2127,-1.4155,1.347;.6621,1.9642,1.5528;3.0667,-2.046,.8192;-4.279,-1.4215,.1188;.9551,3.8995,.1402;-3.5351,-1.8277,1.2275;1.0216,3.3046,1.4002;3.5757,-3.3732,-1.2295;3.666,-.8992,-1.3399;2.015,-2.0616,-.9498;-2.393,1.6622,-1.8255;-2.1815,.2425,-2.8217;.1992,.0579,-2.0653;-.1774,1.5485,-2.9171;.3437,-2.18,1.1789;2.513,.0348,1.1564;2.2956,-1.0553,2.506;-4.2595,-.2975,-1.7065;.4725,3.6147,-1.9399;-1.6437,-1.7042,2.2248;.7027,1.5005,2.534;2.7558,-3.0364,1.1578;4.1135,-1.8973,1.0893;-5.3141,-1.7292,.0035;1.2355,4.9406,.0107;-3.9817,-2.4493,1.9976;1.3499,3.878,2.2619;3.0059,-4.2037,-.8156;3.4963,-3.3661,-2.3153;4.6199,-3.4421,-.9264;4.7223,-.9038,-1.0725;3.5491,-.9827,-2.4193;3.1879,.0118,-.9867; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 15 20 21 22 3 5 23 24 6 25 26 7 8 9 7 11 8 12 13 14 10 27 15 28 29 16 30 17 31 18 32 19 33 34 35 18 36 19 37 38 39 40 41 42 43 44 45 1.5182 1.5017 1.5023 1.0267 1.5363 1.5247 1.0988 1.0967 1.5086 1.0966 1.0944 1.4994 1.4953 1.3505 1.4154 1.4052 1.4085 1.3989 1.4112 1.4022 1.5068 1.0897 1.531 1.0921 1.0986 1.3911 1.0875 1.3966 1.087 1.3903 1.0851 1.3961 1.086 1.0918 1.0913 1.3956 1.0859 1.395 1.086 1.0858 1.0858 1.0889 1.0888 1.0895 1.0897 1.0889 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 20 20 21 3 3 3 5 5 23 2 2 2 6 6 25 7 7 8 2 2 7 3 3 8 4 4 5 4 4 6 4 4 10 9 9 9 15 15 28 5 5 16 6 6 17 7 7 18 8 8 19 1 1 1 10 10 34 11 11 18 12 12 19 13 13 16 14 14 17 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 9 9 7 11 11 8 12 12 5 13 13 6 14 14 10 27 27 15 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 10 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.3181 112.8964 106.3325 111.1684 107.4569 107.3158 118.522 108.1936 108.2316 108.0989 107.5901 105.468 112.4005 109.3731 108.1659 110.3237 109.7048 106.6874 118.0692 119.6322 122.1704 126.2843 115.4383 118.2755 119.2145 121.6714 119.0978 124.4427 117.0363 118.5145 119.8261 120.6074 119.5633 127.4079 117.6752 114.9168 112.5564 111.7391 109.9269 111.2806 104.9978 105.9015 122.5168 118.2514 119.2309 121.0779 119.1276 119.7944 122.1793 118.5007 119.3007 120.7632 119.2981 119.9347 112.8823 105.9005 106.6682 110.5169 111.9113 108.6681 119.2296 120.1123 120.6578 119.7703 119.9523 120.2773 119.2771 119.9992 120.7199 119.7244 119.8739 120.4017 108.7166 108.6865 108.4636 110.2359 110.3365 110.3478 108.3667 108.4475 109.3886 110.3021 110.481 109.8101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 20 21 21 21 22 22 22 15 15 15 21 21 21 22 22 22 15 15 15 20 20 20 22 22 22 5 5 5 23 23 23 24 24 24 3 3 23 23 24 24 2 2 25 25 26 26 8 8 9 9 7 7 9 9 7 7 8 8 2 2 11 11 2 2 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 4 4 4 27 27 27 9 9 9 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 33 33 11 11 36 36 12 12 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 34 35 10 34 35 10 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 25 26 6 25 26 6 25 26 7 11 7 11 7 11 8 12 8 12 8 12 5 13 5 13 6 14 6 14 10 27 10 27 4 13 4 13 16 30 16 30 4 14 4 14 17 31 17 31 18 32 18 32 19 33 19 33 15 28 29 15 28 29 1 34 35 1 34 35 1 34 35 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 13 38 13 38 14 39 14 39 -163.7217 -42.6719 72.9677 70.4325 -168.5176 -52.878 -46.9832 74.0667 -170.2937 58.9051 178.9125 -61.0931 -174.2978 -54.2904 65.7039 -57.1453 62.8621 -177.1435 62.4868 -177.7677 -58.023 -63.4394 56.306 176.0507 179.3221 -60.9325 58.8122 -65.0643 57.8342 173.6659 58.3567 -178.7449 -62.9132 172.1745 -64.927 50.9047 10.659 -168.8348 -112.8089 67.6973 133.7404 -45.7534 69.981 -108.5361 -52.3816 129.1013 -169.6339 11.849 46.4827 -132.5771 -137.5426 43.3976 -64.7771 114.5666 119.3566 -61.2997 -177.0897 2.8029 -1.2861 178.6064 0.5015 179.5484 179.9824 -0.9707 -179.9689 0.3822 0.4944 -179.1545 1.4447 -177.9059 -179.9997 0.6498 178.0614 -1.9994 -0.4574 179.4818 -179.9527 1.6601 0.9297 -177.4575 -179.7283 -0.4538 -0.383 178.8916 -133.8608 -7.7951 109.4824 46.2441 172.3098 -70.4127 59.9459 -58.4427 -179.7009 -66.3668 175.2446 53.9864 179.5067 61.1181 -60.1401 0.081 179.8488 179.7266 -0.5056 -0.0139 -179.9116 -179.9528 0.1496 -0.3564 -179.658 178.0183 -1.2832 -0.0908 179.8385 -179.3608 0.5685 -0.1577 179.1387 -179.9241 -0.6278 0.2903 -179.6387 -179.8124 0.2586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00192 0.00265 0.00360 0.00420 0.00673 0.00800 0.01077 0.01325 0.01635 0.01744 0.01751 0.01763 0.01853 0.01924 0.02192 0.02246 0.02265 0.02296 0.02489 0.02537 0.02631 0.02713 0.02763 0.02812 0.02952 0.03160 0.03319 0.03489 0.03834 0.03919 0.04097 0.04299 0.04319 0.04402 0.04640 0.04668 0.04789 0.04856 0.04922 0.05014 0.05560 0.06154 0.07377 0.07612 0.07939 0.08602 0.09251 0.10452 0.10913 0.10929 0.11014 0.11706 0.11930 0.12277 0.12324 0.12416 0.12559 0.12767 0.12809 0.13562 0.13735 0.14366 0.15053 0.15569 0.16572 0.16850 0.17367 0.18085 0.18274 0.18798 0.19018 0.19197 0.19236 0.19396 0.19558 0.19786 0.19921 0.20292 0.21951 0.23954 0.25055 0.25462 0.26750 0.27156 0.28164 0.28630 0.29615 0.29986 0.30234 0.30477 0.32115 0.32513 0.32756 0.33267 0.33416 0.33501 0.33980 0.34531 0.34885 0.35037 0.35317 0.35349 0.35380 0.35423 0.35493 0.35664 0.35695 0.35770 0.35913 0.35958 0.35980 0.36069 0.36163 0.36206 0.36243 0.36489 0.38923 0.40862 0.41529 0.41850 0.42354 0.46096 0.46506 0.46681 0.46999 0.50278 0.50484 0.60688 Angle between quadratic step and forces= 69.47 degrees. 1 2 0.00000472 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 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 2.86896 2.83782 2.83887 1.94015 2.90326 2.88128 2.07635 2.07238 2.85086 2.07219 2.06811 2.83341 2.82565 2.55216 2.67464 2.65552 2.66177 2.64351 2.66681 2.64984 2.84744 2.05922 2.89312 2.06383 2.07597 2.62882 2.05511 2.63926 2.05409 2.62729 2.05057 2.63830 2.05229 2.06320 2.06222 2.63732 2.05213 2.63615 2.05218 2.05189 2.05191 2.05768 2.05753 2.05886 2.05926 2.05779 2.05550 1.94287 1.97041 1.85585 1.94025 1.87548 1.87301 2.06860 1.88833 1.88900 1.88668 1.87780 1.84076 1.96176 1.90892 1.88785 1.92551 1.91471 1.86205 2.06070 2.08798 2.13228 2.20408 2.01478 2.06430 2.08069 2.12357 2.07865 2.17194 2.04267 2.06847 2.09136 2.10500 2.08677 2.22369 2.05382 2.00568 1.96448 1.95022 1.91859 1.94221 1.83256 1.84833 2.13832 2.06388 2.08097 2.11321 2.07917 2.09081 2.13243 2.06823 2.08219 2.10772 2.08214 2.09326 1.97017 1.84831 1.86171 1.92888 1.95322 1.89662 2.08095 2.09635 2.10588 2.09039 2.09356 2.09924 2.08178 2.09438 2.10696 2.08959 2.09219 2.10141 1.89746 1.89694 1.89305 1.92398 1.92573 1.92593 1.89136 1.89277 1.90919 1.92513 1.92826 1.91655 -2.85748 -0.74476 1.27353 1.22928 -2.94119 -0.92290 -0.82001 1.29271 -2.97219 1.02809 3.12261 -1.06628 -3.04207 -0.94755 1.14675 -0.99737 1.09715 -3.09174 1.09060 -3.10263 -1.01269 -1.10723 0.98273 3.07267 3.12976 -1.06347 1.02647 -1.13559 1.00940 3.03104 1.01852 -3.11969 -1.09804 3.00501 -1.13319 0.88845 0.18603 -2.94672 -1.96889 1.18154 2.33421 -0.79855 1.22140 -1.89431 -0.91423 2.25324 -2.96067 0.20680 0.81128 -2.31391 -2.40057 0.75743 -1.13057 1.99956 2.08317 -1.06988 -3.09080 0.04892 -0.02245 3.11727 0.00875 3.13371 3.14129 -0.01694 -3.14105 0.00667 0.00863 -3.12684 0.02521 -3.10504 -3.14159 0.01134 3.10776 -0.03490 -0.00798 3.13255 -3.14077 0.02897 0.01623 -3.09722 -3.13685 -0.00792 -0.00668 3.12225 -2.33631 -0.13605 1.91083 0.80711 3.00737 -1.22893 1.04625 -1.02002 -3.13637 -1.15832 3.05860 0.94224 3.13298 1.06671 -1.04964 0.00141 3.13895 3.13682 -0.00882 -0.00024 -3.14005 -3.14077 0.00261 -0.00622 -3.13562 3.10701 -0.02240 -0.00159 3.13877 -3.13044 0.00992 -0.00275 3.12656 -3.14027 -0.01096 0.00507 -3.13529 -3.13832 0.00451 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 2.86896 2.83782 2.83887 1.94015 2.90326 2.88128 2.07635 2.07238 2.85086 2.07219 2.06811 2.83341 2.82565 2.55216 2.67464 2.65552 2.66177 2.64351 2.66681 2.64984 2.84744 2.05922 2.89312 2.06383 2.07597 2.62882 2.05511 2.63926 2.05409 2.62729 2.05057 2.63830 2.05229 2.06320 2.06222 2.63732 2.05213 2.63615 2.05218 2.05189 2.05191 2.05768 2.05753 2.05886 2.05926 2.05779 2.05550 1.94287 1.97041 1.85585 1.94025 1.87548 1.87301 2.06860 1.88833 1.88900 1.88668 1.87780 1.84076 1.96176 1.90892 1.88785 1.92551 1.91471 1.86205 2.06070 2.08798 2.13228 2.20408 2.01478 2.06430 2.08069 2.12357 2.07865 2.17193 2.04267 2.06847 2.09136 2.10500 2.08677 2.22369 2.05382 2.00568 1.96448 1.95022 1.91859 1.94221 1.83256 1.84833 2.13832 2.06388 2.08097 2.11321 2.07917 2.09081 2.13243 2.06823 2.08219 2.10772 2.08214 2.09326 1.97017 1.84831 1.86171 1.92888 1.95322 1.89662 2.08095 2.09635 2.10588 2.09039 2.09356 2.09924 2.08178 2.09438 2.10696 2.08959 2.09219 2.10141 1.89746 1.89694 1.89305 1.92398 1.92573 1.92593 1.89136 1.89277 1.90919 1.92513 1.92826 1.91655 -2.85748 -0.74476 1.27353 1.22928 -2.94119 -0.92289 -0.82001 1.29271 -2.97218 1.02809 3.12261 -1.06627 -3.04207 -0.94755 1.14675 -0.99737 1.09715 -3.09174 1.09060 -3.10263 -1.01269 -1.10723 0.98273 3.07267 3.12976 -1.06347 1.02647 -1.13559 1.00940 3.03104 1.01852 -3.11968 -1.09804 3.00501 -1.13319 0.88846 0.18603 -2.94672 -1.96889 1.18154 2.33421 -0.79855 1.22140 -1.89431 -0.91423 2.25324 -2.96067 0.20680 0.81128 -2.31391 -2.40057 0.75743 -1.13057 1.99956 2.08317 -1.06988 -3.09080 0.04892 -0.02245 3.11727 0.00875 3.13371 3.14129 -0.01694 -3.14105 0.00667 0.00863 -3.12684 0.02521 -3.10504 -3.14159 0.01134 3.10776 -0.03490 -0.00798 3.13255 -3.14077 0.02897 0.01623 -3.09722 -3.13685 -0.00792 -0.00668 3.12225 -2.33631 -0.13605 1.91083 0.80712 3.00738 -1.22893 1.04626 -1.02002 -3.13637 -1.15832 3.05860 0.94224 3.13299 1.06671 -1.04964 0.00141 3.13895 3.13682 -0.00882 -0.00024 -3.14005 -3.14077 0.00261 -0.00622 -3.13562 3.10701 -0.02240 -0.00159 3.13877 -3.13044 0.00992 -0.00275 3.12656 -3.14027 -0.01096 0.00507 -3.13529 -3.13832 0.00451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.746438e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 15 20 21 22 3 5 23 24 6 25 26 7 8 9 7 11 8 12 13 14 10 27 15 28 29 16 30 17 31 18 32 19 33 34 35 18 36 19 37 38 39 40 41 42 43 44 45 1.5182 1.5017 1.5023 1.0267 1.5363 1.5247 1.0988 1.0967 1.5086 1.0966 1.0944 1.4994 1.4953 1.3505 1.4154 1.4052 1.4085 1.3989 1.4112 1.4022 1.5068 1.0897 1.531 1.0921 1.0986 1.3911 1.0875 1.3966 1.087 1.3903 1.0851 1.3961 1.086 1.0918 1.0913 1.3956 1.0859 1.395 1.086 1.0858 1.0858 1.0889 1.0888 1.0895 1.0897 1.0889 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 20 20 21 3 3 3 5 5 23 2 2 2 6 6 25 7 7 8 2 2 7 3 3 8 4 4 5 4 4 6 4 4 10 9 9 9 15 15 28 5 5 16 6 6 17 7 7 18 8 8 19 1 1 1 10 10 34 11 11 18 12 12 19 13 13 16 14 14 17 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 9 9 7 11 11 8 12 12 5 13 13 6 14 14 10 27 27 15 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 10 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.3181 112.8964 106.3325 111.1684 107.4569 107.3158 118.522 108.1936 108.2316 108.0989 107.5901 105.468 112.4005 109.3731 108.1659 110.3237 109.7048 106.6874 118.0692 119.6322 122.1704 126.2843 115.4383 118.2755 119.2145 121.6714 119.0978 124.4427 117.0363 118.5145 119.8261 120.6074 119.5633 127.4079 117.6752 114.9168 112.5564 111.7391 109.9269 111.2806 104.9978 105.9015 122.5168 118.2514 119.2309 121.0779 119.1276 119.7944 122.1793 118.5007 119.3007 120.7632 119.2981 119.9347 112.8823 105.9005 106.6682 110.5169 111.9113 108.6681 119.2296 120.1123 120.6578 119.7703 119.9523 120.2773 119.2771 119.9992 120.7199 119.7244 119.8739 120.4017 108.7166 108.6865 108.4636 110.2359 110.3365 110.3478 108.3667 108.4475 109.3886 110.3021 110.481 109.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 21 21 21 22 22 22 15 15 15 21 21 21 22 22 22 15 15 15 20 20 20 22 22 22 5 5 5 23 23 23 24 24 24 3 3 23 23 24 24 2 2 25 25 26 26 8 8 9 9 7 7 9 9 7 7 8 8 2 2 11 11 2 2 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 4 4 4 27 27 27 9 9 9 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 33 33 11 11 36 36 12 12 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 34 35 10 34 35 10 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 25 26 6 25 26 6 25 26 7 11 7 11 7 11 8 12 8 12 8 12 5 13 5 13 6 14 6 14 10 27 10 27 4 13 4 13 16 30 16 30 4 14 4 14 17 31 17 31 18 32 18 32 19 33 19 33 15 28 29 15 28 29 1 34 35 1 34 35 1 34 35 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 13 38 13 38 14 39 14 -163.7217 -42.6719 72.9677 70.4325 -168.5176 -52.878 -46.9832 74.0667 -170.2937 58.9051 178.9125 -61.0931 -174.2978 -54.2904 65.7039 -57.1453 62.8621 -177.1435 62.4868 -177.7677 -58.023 -63.4394 56.306 176.0507 179.3221 -60.9325 58.8122 -65.0643 57.8342 173.6659 58.3567 -178.7449 -62.9132 172.1745 -64.927 50.9047 10.659 -168.8348 -112.8089 67.6973 133.7404 -45.7534 69.981 -108.5361 -52.3816 129.1013 -169.6339 11.849 46.4827 -132.5771 -137.5426 43.3976 -64.7771 114.5666 119.3566 -61.2997 -177.0897 2.8029 -1.2861 178.6064 0.5015 179.5484 179.9824 -0.9707 -179.9689 0.3822 0.4944 -179.1545 1.4447 -177.9059 -179.9997 0.6498 178.0614 -1.9994 -0.4574 179.4818 -179.9527 1.6601 0.9297 -177.4575 -179.7283 -0.4538 -0.383 178.8916 -133.8608 -7.7951 109.4824 46.2441 172.3098 -70.4127 59.9459 -58.4427 -179.7009 -66.3668 175.2446 53.9864 179.5067 61.1181 -60.1401 0.081 179.8488 179.7266 -0.5056 -0.0139 -179.9116 -179.9528 0.1496 -0.3564 -179.658 178.0183 -1.2832 -0.0908 179.8385 -179.3608 0.5685 -0.1577 179.1387 -179.9241 -0.6278 0.2903 -179.6387 -179.8124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 45 45 45 1.00e+00 60 F 0.000000 5.734837 0.000000 4.745255 1.536337 0.000000 3.903666 3.165716 2.888823 0.000000 5.686895 1.524708 2.630989 2.579122 0.000000 4.832709 2.530356 1.508608 2.512947 3.197817 0.000000 4.950769 2.623386 3.111499 1.499377 1.415357 3.206797 0.000000 4.460685 3.173392 2.516781 1.495269 3.162774 1.408546 2.567845 0.000000 3.038002 4.329317 3.885526 1.350543 3.683638 3.559007 2.464654 2.492035 0.000000 2.540933 5.463014 4.668486 2.562591 5.061749 4.090969 3.910291 3.062938 1.506799 0.000000 6.853696 2.477920 3.870945 3.834126 1.405243 4.535887 2.421218 4.504751 4.818878 6.275629 0.000000 5.805501 3.537072 2.539460 3.790946 4.403362 1.398884 4.509289 2.420183 4.765985 5.028934 5.643460 0.000000 5.648569 3.878723 4.517327 2.482598 2.429360 4.549028 1.411217 3.695381 2.949916 4.399178 2.754809 5.801750 0.000000 5.195675 4.441585 3.805002 2.517377 4.348704 2.428834 3.609745 1.402233 3.164371 3.294610 5.587399 2.780702 4.441766 0.000000 1.518190 6.253298 5.371482 3.707577 5.935039 5.101167 4.894118 4.330299 2.526681 1.530973 7.095638 6.053220 5.343000 4.733067 0.000000 7.364637 3.792974 5.070565 4.320586 2.451843 5.565880 2.824476 5.232100 5.086193 6.587598 1.391109 6.718660 2.403835 6.159073 7.405398 0.000000 6.385404 4.712044 3.824719 4.300305 5.321785 2.434034 5.175607 2.805041 5.149658 5.173448 6.541750 1.396638 6.303987 2.413815 6.345788 7.463843 0.000000 6.827068 4.346684 5.334093 3.786612 2.828176 5.570491 2.452405 4.899375 4.302586 5.765952 2.403948 6.785623 1.390300 5.665754 6.617973 1.395609 7.358275 0.000000 6.118247 5.081062 4.319507 3.803177 5.298324 2.811422 4.808084 2.432717 4.489463 4.420228 6.516336 2.414819 5.722141 1.396126 5.757530 7.216280 1.394991 6.865393 0.000000 1.501709 6.824163 5.928690 5.221838 6.746668 6.223454 6.077332 5.915334 4.282315 3.848036 7.774741 7.208579 6.631470 6.687132 2.493534 8.205111 7.850826 7.680422 7.617860 0.000000 1.502266 5.776688 4.492843 4.349812 6.085656 4.464976 5.536128 4.409415 3.815472 3.142646 7.369743 5.140979 6.484198 5.058608 2.517222 8.094666 5.706705 7.701241 5.672087 2.478151 0.000000 1.026685 4.849070 4.008258 3.249378 4.755407 4.296841 4.108459 3.979017 2.559567 2.614322 5.879159 5.422470 4.854527 4.929521 2.058065 6.416139 6.151895 5.966516 5.941839 2.057728 2.056456 0.000000 6.672869 1.098758 2.149819 3.814829 2.138430 2.744253 3.259746 3.506074 5.093910 6.179739 2.791840 3.388109 4.423747 4.564827 7.110079 4.104419 4.480964 4.775384 4.976178 7.831697 6.595997 5.836427 0.000000 6.074039 1.096655 2.148770 4.021650 2.130260 3.454362 3.361522 4.181327 5.041941 6.190119 2.627203 4.388231 4.486420 5.494205 6.785028 3.976767 5.655475 4.744857 6.120533 6.982366 6.139359 5.140373 1.747182 0.000000 3.791600 2.163432 1.096554 2.725607 2.880331 2.151153 3.098258 2.768779 3.394806 4.128604 4.123610 3.302138 4.430818 4.115692 4.579274 5.197421 4.493702 5.323807 4.819490 4.885904 3.668906 3.005659 3.057858 2.504733 0.000000 5.320745 2.146257 1.094394 3.959139 3.526199 2.141718 4.179750 3.412409 4.895051 5.531841 4.609816 2.626968 5.577713 4.566983 6.115966 5.904333 4.019501 6.312759 4.812552 6.415391 4.821836 4.659399 2.472538 2.394032 1.757647 0.000000 3.261402 4.746668 4.541315 2.092477 3.863305 4.465273 2.620501 3.465941 1.089691 2.200314 4.768719 5.746817 2.673586 4.173215 2.749839 4.803049 6.197819 3.895109 5.530783 4.203521 4.361451 2.708991 5.592726 5.315067 3.943888 5.563368 0.000000 2.861731 5.364242 4.361546 2.736039 5.221556 3.550394 4.223047 2.658968 2.163842 1.092132 6.539865 4.259326 4.946876 2.702808 2.179519 7.023433 4.288943 6.328743 3.602074 4.293769 2.903997 3.013116 5.967252 6.156772 3.966544 5.111010 3.100262 0.000000 3.440586 6.292257 5.605620 3.202409 5.732400 4.882099 4.452243 3.686399 2.146065 1.098557 6.864190 5.730305 4.668806 3.562891 2.102660 7.004203 5.651868 6.018996 4.674865 4.578749 4.085708 3.610220 6.937525 7.079019 5.150827 6.504258 2.614569 1.748433 0.000000 7.554277 2.608795 4.125880 4.717144 2.145727 4.971856 3.401459 5.206325 5.755417 7.173723 1.087517 5.944515 3.842314 6.321410 7.944109 2.143694 6.943798 3.387429 7.107505 8.430733 7.956683 6.561547 2.708903 2.419317 4.487142 4.640771 5.749699 7.360180 7.828690 0.000000 6.364195 3.728214 2.740819 4.659757 4.877352 2.149112 5.234204 3.403103 5.645744 5.926278 6.026028 1.086978 6.581576 3.867677 6.810764 7.223455 2.154250 7.464100 3.399146 7.678887 5.561757 5.964891 3.469362 4.380990 3.569485 2.376183 6.581973 5.154205 6.700623 6.144197 0.000000 5.508309 4.765404 5.168562 2.638541 3.407345 4.983838 2.151841 3.890269 2.683218 3.960344 3.839541 6.197337 1.085116 4.384708 4.927485 3.385254 6.519233 2.141738 5.733403 6.477637 6.445760 4.857166 5.319628 5.435555 4.990603 6.258536 2.295699 4.630738 4.002327 4.927053 7.079092 0.000000 5.351805 5.165556 4.668105 2.716359 4.779804 3.409998 3.784036 2.153170 3.042186 3.075267 5.921112 3.866666 4.290865 1.086025 4.594220 6.260104 3.398384 5.544602 2.154496 6.794933 5.435681 5.152442 5.349258 6.211636 4.846487 5.521896 3.938463 2.706132 3.011701 6.770359 4.953644 3.983905 0.000000 2.098847 6.671637 5.987804 4.083043 6.148382 5.843684 5.040804 4.987260 2.775034 2.169696 7.163212 6.910189 5.229596 5.435563 1.091799 7.292176 7.237687 6.406316 6.578320 2.546469 3.410927 2.437336 7.581944 7.138850 5.147712 6.799210 2.559632 3.080813 2.440138 8.057229 7.684118 4.718990 5.166508 0.000000 2.108603 7.158462 6.149161 4.610076 6.930900 5.748501 5.890547 5.010608 3.479995 2.186709 8.132383 6.524538 6.349733 5.199800 1.091279 8.461837 6.669238 7.650156 6.059383 2.800718 2.664080 2.930565 7.968675 7.713669 5.394069 6.807066 3.781405 2.509847 2.453721 8.971174 7.267365 5.871308 5.026529 1.773598 0.000000 8.361040 4.628903 6.001864 5.406463 3.428692 6.565838 3.910318 6.291904 6.144780 7.647941 2.151801 7.669963 3.394403 7.194193 8.426277 1.085943 8.426335 2.161616 8.211635 9.124175 9.117815 7.398292 4.835233 4.656413 6.153823 6.757156 5.796155 8.105751 8.038888 2.467023 8.112869 4.290215 7.282578 8.256087 9.491349 0.000000 7.283618 5.575749 4.693099 5.386251 6.294354 3.414098 6.231109 3.890987 6.213760 6.142337 7.463950 2.155097 7.353614 3.400819 7.267745 8.420069 1.085968 8.369497 2.157065 8.725490 6.467950 7.110626 5.223567 6.463024 5.405991 4.698352 7.270703 5.197209 6.580331 7.783378 2.478950 7.572654 4.299405 8.201179 7.496862 9.347895 0.000000 7.501662 5.432159 6.398452 4.632283 3.913847 6.570974 3.430047 5.789104 4.956794 6.347536 3.394977 7.772123 2.149765 6.422014 7.157565 2.162161 8.254043 1.085812 7.648378 8.269352 8.486995 6.693170 5.834783 5.806222 6.346141 7.389886 4.410477 7.004246 6.450319 4.292808 8.492144 2.464338 6.150815 6.814961 8.164691 2.504041 9.261628 0.000000 6.863316 6.125640 5.405169 4.669886 6.256811 3.897220 5.679090 3.413514 5.219465 4.983200 7.421582 3.402384 6.445903 2.153682 6.334216 8.022580 2.158260 7.582036 1.085825 8.350047 6.415461 6.784955 5.968738 7.178462 5.885742 5.880561 6.235725 4.164668 5.028990 8.040378 4.300523 6.334310 2.478925 7.141696 6.508919 8.997176 2.492017 8.278297 0.000000 2.119008 6.991213 6.304794 5.281442 6.697259 6.654856 5.958872 6.211467 4.247222 4.023619 7.591446 7.764325 6.299620 7.010409 2.707748 7.853970 8.413155 7.252940 8.076027 1.088876 3.410362 2.364025 8.035981 7.120563 5.253679 6.902050 3.893680 4.700744 4.631412 8.296892 8.295174 6.091868 7.004501 2.306351 3.189773 8.718738 9.350715 7.734305 8.804933 0.000000 2.118567 6.739316 5.831547 5.642377 6.839580 6.339959 6.383620 6.263848 4.900253 4.635371 7.828542 7.291247 7.057671 7.169901 3.428251 8.376319 8.079389 8.022439 8.026727 1.088800 2.658234 2.400164 7.759359 6.746542 4.760005 6.165394 4.853401 4.958474 5.479679 8.362968 7.616844 7.056539 7.416525 3.566439 3.758950 9.256301 8.917617 8.681199 8.833755 1.786416 0.000000 2.116239 7.749818 6.753031 5.963471 7.695314 6.893950 6.950839 6.540019 4.941828 4.203739 8.771208 7.762667 7.480661 7.144141 2.721933 9.185145 8.274513 8.587795 7.992447 1.089503 2.747291 2.948199 8.720266 7.964137 5.752416 7.203028 4.930622 4.567981 4.783364 9.452022 8.247838 7.223822 7.193660 2.825480 2.589556 10.123373 9.088598 9.139134 8.627966 1.788085 1.788145 0.000000 2.115638 6.821369 5.497998 5.209966 7.114287 5.318509 6.482440 5.190881 4.549637 3.572579 8.411825 5.838565 7.362801 5.621637 2.761308 9.094621 6.223670 8.621438 6.125379 2.727193 1.089711 2.947066 7.601256 7.213632 4.729655 5.781322 5.086255 3.275716 4.326376 9.024548 6.263394 7.213853 5.911445 3.659171 2.455808 10.127618 6.891181 9.358161 6.734738 3.728496 3.018454 2.544607 0.000000 2.116101 5.688888 4.399470 4.853895 6.183036 4.677743 5.862063 4.904014 4.493645 4.081161 7.410008 5.327527 6.897157 5.726799 3.442639 8.240990 6.092241 8.012431 6.273588 2.670403 1.088938 2.382620 6.531163 5.873871 3.525626 4.532260 4.965398 3.859343 5.082815 7.870890 5.552574 7.003816 6.229259 4.200289 3.669489 9.218602 6.807591 8.852872 7.097622 3.638952 2.386296 3.069903 1.787932 0.000000 2.127172 5.170446 3.810361 3.719823 5.543957 3.529639 5.005314 3.498401 3.420377 2.791924 6.898771 4.118012 6.053984 4.079302 2.740651 7.683255 4.622706 7.313420 4.607926 3.415812 1.087721 2.382476 5.879963 5.678998 3.177771 4.172906 4.193313 2.247026 3.759537 7.488501 4.611156 6.050099 4.559426 3.751972 2.968360 8.734757 5.394430 8.146645 5.373931 4.222944 3.642928 3.739512 1.788875 1.780943 0.000000 0.3467268 0.2531564 0.1897289 1 -831.220327818 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= 2.70D-14 1.00D-09 XBig12= 2.13D+02 8.14D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.60D+01 8.19D-01. 135 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.83D-01 4.45D-02. 135 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 5.37D-04 1.72D-03. 135 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 6.46D-07 5.34D-05. 77 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 5.92D-10 1.83D-06. 8 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 5.43D-13 4.89D-08. 3 vectors produced by pass 7 Test12= 2.70D-14 1.00D-09 XBig12= 5.43D-16 2.12D-09. 1 vectors produced by pass 8 Test12= 2.70D-14 1.00D-09 XBig12= 9.29D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 764 with 138 vectors. Isotropic polarizability for W= 0.000000 282.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 37.0562 45.4626 56.1530 70.1491 90.7065 93.2922 113.6788 162.8461 171.8709 191.9294 212.9101 240.9511 254.4612 267.8806 289.9653 302.9802 340.7813 365.0005 382.2058 408.6243 436.9658 444.8367 453.0175 469.9314 490.8988 509.6743 542.2066 559.1068 596.7672 615.6404 645.0181 685.4793 703.1084 731.8976 755.9775 763.4480 775.0961 782.7456 792.7170 808.5448 870.1675 882.8750 885.9496 902.0888 918.2767 930.5796 936.8852 963.2563 965.4566 974.6193 983.0353 996.6697 997.0547 1005.4489 1046.7902 1049.6603 1066.3259 1067.8773 1082.9710 1094.4400 1119.1964 1131.7065 1164.3185 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