Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 54 (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 420.2439999999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;9;10;1;2;3;4;5;6;7;8;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nO0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1013,1.0458,-3.0437;-.5163,2.9006,1.4193;1.4013,-1.2682,-1.9591;-1.3318,-1.0638,-2.3792;3.0974,2.1585,.8398;-2.5922,-2.4285,-.6737;4.8186,.22,-.6255;-3.2285,-4,1.2592;1.864,3.1965,-2.0309;3.5972,-1.6934,-.3594;.0058,1.9865,-.7935;.0904,.7105,-1.6616;-.5046,1.7038,.6547;-1.8992,1.0293,.6034;1.3584,2.7399,-.7239;-1.8415,-.2342,-.2216;-1.1167,-.2476,-1.4464;1.3889,-.0721,-1.3677;2.376,1.7921,-.0813;-2.5768,.8217,1.9532;2.4351,.4314,-.6384;-2.4561,-1.422,.178;-2.7289,-.5546,2.4822;-2.8085,-1.6547,1.5788;.9498,4.1402,-2.6752;3.1985,3.79,-1.9112;-3.1254,1.8652,2.5963;3.7252,-.3151,-.502;-2.872,-.7711,3.8556;-3.1155,-2.9416,2.0989;-3.1488,-2.0455,4.3466;-3.2862,-3.1199,3.4776;.1055,.2416,-3.568;-.5142,2.683,2.3543;-1.2546,-1.9602,-2.0444;-3.3148,-4.8072,1.7715;1.9283,2.3801,-2.622;2.6798,-2.1128,-.3076;4.4217,-2.2745,-.3076;-.7213,2.6185,-1.3034;.1874,1.082,1.2225;-2.5739,1.7229,.1016;1.2307,3.6723,-.1739;.408,4.6995,-1.9125;1.5195,4.8312,-3.2965;.2411,3.5928,-3.2965;3.4527,3.903,-.8573;3.9294,3.141,-2.3937;3.2061,4.7674,-2.3937;-2.5125,2.728,2.8573;-4.1836,1.8494,2.8573;-2.7668,.062,4.5505;-3.2588,-2.2034,5.4195;-3.5284,-4.1043,3.8781; 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 25 25 25 26 26 26 27 27 29 29 30 31 31 32 12 33 13 34 18 17 35 19 22 28 30 36 15 25 26 37 28 38 39 12 13 15 40 17 18 14 41 16 20 42 19 43 17 22 21 21 23 27 28 24 24 29 30 44 45 46 47 48 49 50 51 31 52 32 32 53 54 1.4222 0.96 1.4202 0.96 1.3344 1.258 0.96 1.2259 1.3255 1.2236 1.3558 0.96 1.4739 1.4633 1.4654 1.01 1.3915 1.01 1.01 1.5457 1.5614 1.5498 1.09 1.5561 1.5443 1.55 1.09 1.5101 1.5245 1.09 1.5319 1.09 1.4233 1.3958 1.3711 1.4715 1.4822 1.3429 1.4967 1.4631 1.4258 1.3977 1.4215 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.3935 1.09 1.4006 1.3886 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 13 17 30 15 15 15 25 25 26 28 28 38 12 12 12 13 13 15 1 1 1 11 11 17 2 2 2 11 11 14 13 13 13 16 16 20 9 9 9 11 11 19 14 14 17 4 4 12 3 3 12 5 5 15 14 14 23 18 18 19 6 6 16 20 20 24 22 22 23 9 9 9 44 44 45 9 9 9 47 47 48 20 20 50 7 7 10 23 23 31 8 8 24 29 29 32 30 30 31 1 2 4 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 25 26 37 26 37 37 38 39 39 13 15 40 15 40 40 11 17 18 17 18 18 11 14 41 14 41 41 16 20 42 20 42 42 11 19 43 19 43 43 17 22 22 12 16 16 12 21 21 15 21 21 23 27 27 19 28 28 16 24 24 24 29 29 23 30 30 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 10 21 21 31 52 52 24 32 32 32 53 53 31 54 54 109.4715 109.4708 109.4707 109.4713 112.0847 111.4321 106.8851 110.1018 107.6591 108.4904 120.0001 120.0002 119.9998 112.9143 112.259 104.6213 109.3692 108.7089 108.7485 110.5834 106.5888 107.3361 112.8427 110.9465 108.2943 110.4548 112.1562 101.8607 110.0126 112.2655 109.8927 110.3516 115.4548 107.1728 112.7537 107.7382 102.6571 114.2105 109.622 102.8648 107.3293 109.6432 113.2919 119.8365 122.5994 117.5531 115.4405 123.8607 120.5459 112.1917 123.9079 123.8263 121.4076 122.4934 116.0985 119.2099 119.9828 120.5756 120.6882 121.5295 117.4719 120.492 118.0143 121.0322 119.7411 120.3333 119.8218 118.0622 123.1141 118.6066 109.4709 109.4712 109.4719 109.4707 109.4713 109.4713 109.4711 109.4711 109.4718 109.4712 109.4712 109.4709 120.0002 119.9997 120.0001 121.7145 122.8809 115.0954 120.5473 119.8777 119.5751 119.874 120.0083 120.1139 120.4463 119.9533 119.6005 120.36 120.2508 119.3892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 33 33 33 34 34 34 35 35 36 36 25 25 25 26 26 26 37 37 37 15 15 15 26 26 26 37 37 37 15 15 15 25 25 25 37 37 37 38 38 39 39 13 13 13 15 15 15 40 40 40 12 12 12 15 15 15 40 40 40 12 12 12 13 13 13 40 40 40 1 1 11 11 18 18 1 1 11 11 17 17 2 2 2 11 11 11 41 41 41 13 13 20 20 42 42 13 13 16 16 42 42 9 9 11 11 43 43 14 14 22 22 14 14 17 17 3 3 12 12 5 5 15 15 14 14 27 27 14 14 23 23 18 18 19 19 6 6 16 16 20 20 29 29 20 20 24 24 22 22 23 23 23 23 52 52 8 8 24 24 29 29 53 53 1 1 1 2 2 2 4 4 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 12 12 12 13 13 13 17 17 30 30 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 11 17 18 11 14 41 12 16 24 32 11 19 43 11 19 43 11 19 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 7 21 7 21 1 17 18 1 17 18 1 17 18 2 14 41 2 14 41 2 14 41 9 19 43 9 19 43 9 19 43 4 16 4 16 4 16 3 21 3 21 3 21 16 20 42 16 20 42 16 20 42 17 22 17 22 17 22 23 27 23 27 23 27 5 21 5 21 5 21 4 12 4 12 6 24 6 24 19 28 19 28 18 28 18 28 24 29 24 29 50 51 50 51 7 10 7 10 23 30 23 30 22 30 22 30 31 52 31 52 8 32 8 32 32 53 32 53 31 54 31 54 30 54 30 54 -176.9209 -53.9264 61.9294 -159.4629 77.4264 -40.0202 119.3698 -56.1452 172.1425 -7.1457 61.3107 -178.2233 -57.4244 -174.7905 -54.3245 66.4744 -56.4177 64.0483 -175.1528 29.9008 149.9 -90.0995 -94.7384 25.2608 145.2613 147.1669 -92.8339 27.1665 -8.8803 111.1196 -128.8805 116.1334 -123.8668 -3.8669 -126.2857 -6.2858 113.7141 -176.8172 -3.0298 3.182 176.9694 159.8808 40.5983 -81.1346 -75.9198 164.7977 43.0648 41.8354 -77.4471 160.82 177.9059 -57.7454 64.967 52.1365 176.4852 -60.8024 -66.468 57.8807 -179.4069 60.4421 -61.2939 175.2577 -173.4128 64.8513 -58.5972 -54.8329 -176.5689 59.9826 37.2412 -147.083 158.8114 -25.5127 -77.97 97.7058 -67.9394 109.0333 171.1396 -11.8876 46.7822 -136.2451 179.8187 -50.8767 62.7701 56.4592 -174.2362 -60.5894 -67.64 61.6645 175.3114 -42.6084 136.1553 -173.3521 5.4116 74.0894 -107.1469 -110.407 75.0896 17.7137 -156.7897 133.3588 -41.1446 104.1723 -75.5723 -131.2643 48.9911 -10.0848 170.1706 -157.2273 27.476 23.9476 -151.3492 167.6187 -20.331 -13.591 158.4594 176.4327 2.9926 -0.1895 -173.6296 160.607 -25.694 -19.6515 154.0475 -27.3439 156.3654 147.1261 -29.1647 -58.1759 121.8237 127.3968 -52.6036 134.8575 -38.8491 -38.7852 147.5082 -176.8044 8.6319 10.9537 -163.61 12.6946 -172.4912 -170.9955 3.8187 173.5443 -6.4555 -2.7435 177.2567 -7.0069 172.2805 178.4574 -2.2552 0.016 -179.9841 -179.9842 0.0157 178.8629 -1.1374 -0.4235 179.5761 1.5842 -178.4154 -178.4156 1.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 54 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00208 0.00233 0.00247 0.00490 0.00647 0.00684 0.00798 0.00965 0.01009 0.01025 0.01155 0.01295 0.01370 0.01435 0.01615 0.01687 0.01779 0.01854 0.01905 0.01976 0.02073 0.02138 0.02155 0.02174 0.02200 0.02210 0.02485 0.02535 0.02825 0.02965 0.03234 0.03311 0.03371 0.03774 0.03836 0.04314 0.04460 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2.70538 2.72494 2.80080 2.54290 2.83102 2.79841 2.69200 2.64346 2.68567 2.05922 2.05850 2.05478 2.05809 2.05515 2.05791 2.04965 2.04825 2.63213 2.04728 2.64760 2.62462 2.05133 2.05358 1.84722 1.87680 1.82056 1.89571 1.94864 1.97591 1.84363 1.92221 1.86098 1.90690 2.04032 2.00717 2.08551 1.95265 1.92587 1.88065 1.92428 1.85515 1.92351 1.86167 1.90702 1.83803 1.94272 1.98870 1.92044 1.85818 1.97001 1.92953 1.88298 1.92001 1.90201 1.91184 2.00081 1.83248 1.98198 1.87922 1.84610 1.93628 1.93874 1.84840 1.93812 1.93307 1.86607 2.10949 2.12835 2.04513 1.99292 2.13906 2.14959 1.98458 2.19023 2.10636 2.01859 2.22719 2.03693 2.08122 2.08632 2.11169 2.11040 2.10849 2.06177 2.09930 2.12511 2.04853 2.08977 2.09596 2.09520 2.08845 2.12315 2.06675 1.89709 1.89120 1.91457 1.92345 1.92553 1.91161 1.89822 1.90570 1.88566 1.92208 1.92989 1.92161 2.11324 2.13280 2.03619 2.09922 2.15064 2.03325 2.10189 2.09014 2.09110 2.09086 2.09381 2.09844 2.10228 2.09386 2.08705 2.10021 2.08124 2.10161 3.02463 -1.15667 0.90560 -3.04360 1.17688 -0.95857 3.05839 -0.02375 3.10058 -0.02801 1.30762 -2.81084 -0.79095 -2.79439 -0.62967 1.39022 -0.70848 1.45625 -2.80705 1.13348 -3.05938 -0.97321 -1.07727 1.01306 3.09922 3.13892 -1.05394 1.03223 -0.99242 1.10544 -3.08792 1.20297 -2.98236 -0.89253 -3.04165 -0.94379 1.14604 -2.81190 0.34235 -0.23319 2.92107 2.83896 0.76015 -1.42391 -1.29495 2.90942 0.72536 0.80589 -1.27293 2.82620 3.05129 -1.11273 0.96007 0.90112 3.02029 -1.19010 -1.18344 0.93573 3.00853 1.12748 -1.03760 -3.10824 -2.99000 1.12811 -0.94253 -0.94743 -3.11251 1.10004 0.78771 -2.41375 2.83924 -0.36222 -1.22224 1.85949 -1.21517 1.86188 3.03390 -0.17223 0.83804 -2.36809 3.04742 -0.98423 1.03377 0.99928 -3.03236 -1.01436 -1.08497 1.16657 -3.09861 -0.63085 2.48765 -2.89268 0.22581 1.35276 -1.81193 -1.96801 1.26815 0.24805 -2.79897 2.30507 -0.74196 1.75105 -1.35989 -2.36846 0.80379 -0.25788 2.91437 -2.89261 0.31378 0.27101 -2.80578 2.82004 -0.47216 -0.34384 2.64714 2.97997 -0.08395 -0.08903 3.13023 2.94547 -0.27176 -0.23100 2.83495 -0.48750 2.72617 2.55811 -0.51140 -0.01410 3.07871 -3.05943 0.03338 2.90317 -0.25149 -0.16287 2.96566 -3.06376 0.18508 0.23082 -2.80353 0.23839 -3.00699 -2.97525 0.06255 3.02818 -0.12467 -0.04111 3.08923 -0.13317 2.99539 3.11438 -0.04025 -0.00424 3.13947 -3.13457 0.00914 3.12454 -0.00015 -0.00399 -3.12869 0.02695 -3.13174 -3.11675 0.00775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000049 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.224150e-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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 25 25 25 26 26 26 27 27 29 29 30 31 31 32 12 33 13 34 18 17 35 19 22 28 30 36 15 25 26 37 28 38 39 12 13 15 40 17 18 14 41 16 20 42 19 43 17 22 21 21 23 27 28 24 24 29 30 44 45 46 47 48 49 50 51 31 52 32 32 53 54 1.4464 0.9721 1.4183 0.9681 1.2509 1.3243 1.0195 1.2366 1.2595 1.2385 1.3552 0.9689 1.5386 1.5014 1.5013 1.036 1.3699 1.0164 1.0104 1.5334 1.5471 1.5301 1.0958 1.5237 1.579 1.548 1.0986 1.5106 1.5219 1.0984 1.5466 1.0884 1.3761 1.4556 1.4316 1.442 1.4821 1.3456 1.4981 1.4809 1.4245 1.3989 1.4212 1.0897 1.0893 1.0873 1.0891 1.0875 1.089 1.0846 1.0839 1.3929 1.0834 1.401 1.3889 1.0855 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 13 17 30 15 15 15 25 25 26 28 28 38 12 12 12 13 13 15 1 1 1 11 11 17 2 2 2 11 11 14 13 13 13 16 16 20 9 9 9 11 11 19 14 14 17 4 4 12 3 3 12 5 5 15 14 14 23 18 18 19 6 6 16 20 20 24 22 22 23 9 9 9 44 44 45 9 9 9 47 47 48 20 20 50 7 7 10 23 23 31 8 8 24 29 29 32 30 30 31 1 2 4 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 25 26 37 26 37 37 38 39 39 13 15 40 15 40 40 11 17 18 17 18 18 11 14 41 14 41 41 16 20 42 20 42 42 11 19 43 19 43 43 17 22 22 12 16 16 12 21 21 15 21 21 23 27 27 19 28 28 16 24 24 24 29 29 23 30 30 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 10 21 21 31 52 52 24 32 32 32 53 53 31 54 54 105.8381 107.5328 104.3104 108.6161 111.649 113.2116 105.6322 110.1344 106.6264 109.2573 116.9016 115.0026 119.4913 111.8786 110.3441 107.7535 110.2531 106.2921 110.2091 106.6661 109.2644 105.3111 111.3094 113.9439 110.0332 106.4659 112.8735 110.5538 107.887 110.0086 108.9772 109.5401 114.6379 104.9936 113.5591 107.6713 105.7738 110.9406 111.0818 105.9053 111.0462 110.7566 106.9182 120.8649 121.9453 117.1772 114.1857 122.5589 123.1623 113.7079 125.4909 120.6858 115.6565 127.6087 116.7074 119.2451 119.5372 120.9907 120.9171 120.8078 118.1307 120.2809 121.76 117.3723 119.7349 120.0899 120.046 119.6593 121.6476 118.4159 108.6952 108.3578 109.6968 110.2058 110.3245 109.5271 108.7599 109.1884 108.0406 110.1273 110.5746 110.1001 121.0795 122.2003 116.665 120.2765 123.2225 116.4968 120.4297 119.756 119.8112 119.7975 119.9664 120.2319 120.4516 119.9692 119.5791 120.3331 119.2463 120.4135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 33 33 33 34 34 34 35 35 36 36 25 25 25 26 26 26 37 37 37 15 15 15 26 26 26 37 37 37 15 15 15 25 25 25 37 37 37 38 38 39 39 13 13 13 15 15 15 40 40 40 12 12 12 15 15 15 40 40 40 12 12 12 13 13 13 40 40 40 1 1 11 11 18 18 1 1 11 11 17 17 2 2 2 11 11 11 41 41 41 13 13 20 20 42 42 13 13 16 16 42 42 9 9 11 11 43 43 14 14 22 22 14 14 17 17 3 3 12 12 5 5 15 15 14 14 27 27 14 14 23 23 18 18 19 19 6 6 16 16 20 20 29 29 20 20 24 24 22 22 23 23 23 23 52 52 8 8 24 24 29 29 53 1 1 1 2 2 2 4 4 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 12 12 12 13 13 13 17 17 30 30 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 11 17 18 11 14 41 12 16 24 32 11 19 43 11 19 43 11 19 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 7 21 7 21 1 17 18 1 17 18 1 17 18 2 14 41 2 14 41 2 14 41 9 19 43 9 19 43 9 19 43 4 16 4 16 4 16 3 21 3 21 3 21 16 20 42 16 20 42 16 20 42 17 22 17 22 17 22 23 27 23 27 23 27 5 21 5 21 5 21 4 12 4 12 6 24 6 24 19 28 19 28 18 28 18 28 24 29 24 29 50 51 50 51 7 10 7 10 23 30 23 30 22 30 22 30 31 52 31 52 8 32 8 32 32 53 32 53 31 54 31 54 30 54 30 173.2984 -66.2727 51.8864 -174.3857 67.4305 -54.9218 175.2326 -1.3607 177.65 -1.605 74.9213 -161.049 -45.318 -160.1065 -36.0769 79.6541 -40.5926 83.4371 -160.8319 64.9438 -175.2893 -55.7607 -61.723 58.0439 177.5725 179.847 -60.3861 59.1424 -56.8612 63.337 -176.9246 68.9251 -170.8767 -51.1383 -174.2734 -54.0752 65.6631 -161.1102 19.6152 -13.3605 167.3649 162.6604 43.5534 -81.5842 -74.1954 166.6975 41.5599 46.1736 -72.9335 161.929 174.8261 -63.7545 55.0081 51.6304 173.0499 -68.1875 -67.8061 53.6133 172.3759 64.5997 -59.4503 -178.0888 -171.3143 64.6357 -54.0028 -54.284 -178.3339 63.0275 45.1327 -138.2973 162.6766 -20.7534 -70.0289 106.5411 -69.6238 106.6784 173.8301 -9.8676 48.0169 -135.6809 174.6041 -56.392 59.2308 57.2547 -173.7414 -58.1186 -62.1642 66.8397 -177.5374 -36.1451 142.5315 -165.7385 12.9381 77.5073 -103.8161 -112.7584 72.6598 14.2125 -160.3693 132.071 -42.5108 100.3279 -77.9157 -135.7024 46.0539 -14.7753 166.9811 -165.7343 17.9784 15.528 -160.7593 161.5765 -27.0528 -19.7004 151.6702 170.7393 -4.8104 -5.1016 179.3487 168.7636 -15.5705 -13.2349 162.431 -27.932 156.198 146.5688 -29.3012 -0.8078 176.3972 -175.2927 1.9123 166.3401 -14.4087 -9.3308 169.9204 -175.5403 10.6041 13.2251 -160.6304 13.6588 -172.2878 -170.4694 3.5841 173.5019 -7.143 -2.3552 176.9999 -7.6298 171.6231 178.4407 -2.3063 -0.2429 179.8783 -179.5976 0.5236 179.0229 -0.0089 -0.2287 -179.2605 1.5442 -179.4354 -178.5766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.2439999999997 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;9;10;1;2;3;4;5;6;7;8;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nO0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2349,1.0181,-2.9179;-.4627,2.88,1.4053;1.6525,-1.2233,-1.8302;-1.0736,-1.276,-2.2173;3.1883,2.4825,.7532;-2.7718,-2.3313,-.76;4.9102,.3815,.1872;-3.5103,-3.9636,1.1527;1.7122,3.1921,-2.1;3.9183,-1.5388,-.4835;.0234,1.9201,-.714;.1974,.6304,-1.5249;-.4577,1.6337,.7283;-1.8631,.9903,.6418;1.3318,2.7129,-.6883;-1.7953,-.2598,-.2034;-.9672,-.3262,-1.3006;1.5658,-.1123,-1.2618;2.4728,1.8815,-.0567;-2.5485,.7805,1.9843;2.6048,.5171,-.5044;-2.5721,-1.4486,.1161;-2.7798,-.6001,2.4713;-2.9371,-1.6624,1.5353;.8577,4.3444,-2.5429;3.1653,3.5451,-2.2335;-3.0311,1.8421,2.6558;3.8986,-.1907,-.2409;-2.9295,-.845,3.8404;-3.3219,-2.941,2.0218;-3.2804,-2.1136,4.2958;-3.4913,-3.1509,3.3967;.453,.2101,-3.4124;-.6752,2.7067,2.3338;-1.8346,-1.8658,-1.882;-3.7302,-4.7613,1.6566;1.4934,2.4008,-2.7318;3.1944,-1.9066,-1.0949;4.8377,-1.9576,-.4933;-.7676,2.5102,-1.1904;.2276,.9302,1.2204;-2.4787,1.7237,.1036;1.2254,3.6134,-.0862;1.0598,5.1979,-1.8963;1.1133,4.5847,-3.5741;-.1918,4.0662,-2.484;3.41,4.307,-1.4948;3.7664,2.6545,-2.0658;3.3294,3.9229,-3.2417;-2.9283,2.8476,2.2623;-3.5767,1.7375,3.5865;-2.7611,-.045,4.5512;-3.3926,-2.2958,5.3601;-3.774,-4.1382,3.7522; Gaussian 16 GINC-ART 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 0 0 0 0 0 0 0 0 0 420.2439999999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;9;10;1;2;3;4;5;6;7;8;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nO0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2349,1.0181,-2.9179;-.4627,2.88,1.4053;1.6525,-1.2233,-1.8302;-1.0736,-1.276,-2.2173;3.1883,2.4825,.7532;-2.7718,-2.3313,-.76;4.9102,.3815,.1872;-3.5103,-3.9636,1.1527;1.7122,3.1921,-2.1;3.9183,-1.5388,-.4835;.0234,1.9201,-.714;.1974,.6304,-1.5249;-.4577,1.6337,.7283;-1.8631,.9903,.6418;1.3318,2.7129,-.6883;-1.7953,-.2598,-.2034;-.9672,-.3262,-1.3006;1.5658,-.1123,-1.2618;2.4728,1.8815,-.0567;-2.5485,.7805,1.9843;2.6048,.5171,-.5044;-2.5721,-1.4486,.1161;-2.7798,-.6001,2.4713;-2.9371,-1.6624,1.5353;.8577,4.3444,-2.5429;3.1653,3.5451,-2.2335;-3.0311,1.8421,2.6558;3.8986,-.1907,-.2409;-2.9295,-.845,3.8404;-3.3219,-2.941,2.0219;-3.2804,-2.1136,4.2958;-3.4913,-3.1509,3.3967;.4531,.2101,-3.4124;-.6752,2.7067,2.3338;-1.8346,-1.8658,-1.882;-3.7302,-4.7613,1.6566;1.4934,2.4008,-2.7318;3.1944,-1.9066,-1.0949;4.8377,-1.9576,-.4933;-.7676,2.5102,-1.1904;.2276,.9302,1.2204;-2.4787,1.7237,.1036;1.2254,3.6134,-.0862;1.0598,5.1979,-1.8963;1.1133,4.5847,-3.5741;-.1918,4.0662,-2.484;3.41,4.307,-1.4948;3.7664,2.6545,-2.0658;3.3294,3.9229,-3.2417;-2.9283,2.8476,2.2623;-3.5767,1.7375,3.5865;-2.7611,-.045,4.5512;-3.3926,-2.2958,5.3601;-3.774,-4.1382,3.7522; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 25 25 25 26 26 26 27 27 29 29 30 31 31 32 12 33 13 34 18 17 35 19 22 28 30 36 15 25 26 37 28 38 39 12 13 15 40 17 18 14 41 16 20 42 19 43 17 22 21 21 23 27 28 24 24 29 30 44 45 46 47 48 49 50 51 31 52 32 32 53 54 1.4464 0.9721 1.4183 0.9681 1.2509 1.3243 1.0195 1.2366 1.2595 1.2385 1.3552 0.9689 1.5386 1.5014 1.5013 1.036 1.3699 1.0164 1.0104 1.5334 1.5471 1.5301 1.0958 1.5237 1.579 1.548 1.0986 1.5106 1.5219 1.0984 1.5466 1.0884 1.3761 1.4556 1.4316 1.442 1.4821 1.3456 1.4981 1.4809 1.4245 1.3989 1.4212 1.0897 1.0893 1.0873 1.0891 1.0875 1.089 1.0846 1.0839 1.3929 1.0834 1.401 1.3889 1.0855 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 13 17 30 15 15 15 25 25 26 28 28 38 12 12 12 13 13 15 1 1 1 11 11 17 2 2 2 11 11 14 13 13 13 16 16 20 9 9 9 11 11 19 14 14 17 4 4 12 3 3 12 5 5 15 14 14 23 18 18 19 6 6 16 20 20 24 22 22 23 9 9 9 44 44 45 9 9 9 47 47 48 20 20 50 7 7 10 23 23 31 8 8 24 29 29 32 30 30 31 1 2 4 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 25 26 37 26 37 37 38 39 39 13 15 40 15 40 40 11 17 18 17 18 18 11 14 41 14 41 41 16 20 42 20 42 42 11 19 43 19 43 43 17 22 22 12 16 16 12 21 21 15 21 21 23 27 27 19 28 28 16 24 24 24 29 29 23 30 30 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 10 21 21 31 52 52 24 32 32 32 53 53 31 54 54 105.8381 107.5328 104.3104 108.6161 111.649 113.2116 105.6322 110.1344 106.6264 109.2573 116.9016 115.0026 119.4913 111.8786 110.3441 107.7535 110.2531 106.2921 110.2091 106.6661 109.2644 105.3111 111.3094 113.9439 110.0332 106.4659 112.8735 110.5538 107.887 110.0086 108.9772 109.5401 114.6379 104.9936 113.5591 107.6713 105.7738 110.9406 111.0818 105.9053 111.0462 110.7566 106.9182 120.8649 121.9453 117.1772 114.1857 122.5589 123.1623 113.7079 125.4909 120.6858 115.6565 127.6087 116.7074 119.2451 119.5372 120.9907 120.9171 120.8078 118.1307 120.2809 121.76 117.3723 119.7349 120.0899 120.046 119.6593 121.6476 118.4159 108.6952 108.3578 109.6968 110.2058 110.3245 109.5271 108.7599 109.1884 108.0406 110.1273 110.5746 110.1001 121.0795 122.2003 116.665 120.2765 123.2225 116.4968 120.4297 119.756 119.8112 119.7975 119.9664 120.2319 120.4516 119.9692 119.5791 120.3331 119.2463 120.4135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 33 33 33 34 34 34 35 35 36 36 25 25 25 26 26 26 37 37 37 15 15 15 26 26 26 37 37 37 15 15 15 25 25 25 37 37 37 38 38 39 39 13 13 13 15 15 15 40 40 40 12 12 12 15 15 15 40 40 40 12 12 12 13 13 13 40 40 40 1 1 11 11 18 18 1 1 11 11 17 17 2 2 2 11 11 11 41 41 41 13 13 20 20 42 42 13 13 16 16 42 42 9 9 11 11 43 43 14 14 22 22 14 14 17 17 3 3 12 12 5 5 15 15 14 14 27 27 14 14 23 23 18 18 19 19 6 6 16 16 20 20 29 29 20 20 24 24 22 22 23 23 23 23 52 52 8 8 24 24 29 29 53 53 1 1 1 2 2 2 4 4 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 12 12 12 13 13 13 17 17 30 30 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 11 17 18 11 14 41 12 16 24 32 11 19 43 11 19 43 11 19 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 7 21 7 21 1 17 18 1 17 18 1 17 18 2 14 41 2 14 41 2 14 41 9 19 43 9 19 43 9 19 43 4 16 4 16 4 16 3 21 3 21 3 21 16 20 42 16 20 42 16 20 42 17 22 17 22 17 22 23 27 23 27 23 27 5 21 5 21 5 21 4 12 4 12 6 24 6 24 19 28 19 28 18 28 18 28 24 29 24 29 50 51 50 51 7 10 7 10 23 30 23 30 22 30 22 30 31 52 31 52 8 32 8 32 32 53 32 53 31 54 31 54 30 54 30 54 173.2984 -66.2727 51.8864 -174.3857 67.4305 -54.9218 175.2326 -1.3607 177.65 -1.605 74.9213 -161.049 -45.318 -160.1065 -36.0769 79.6541 -40.5926 83.4371 -160.8319 64.9438 -175.2893 -55.7607 -61.723 58.0439 177.5725 179.847 -60.3861 59.1424 -56.8612 63.337 -176.9246 68.9251 -170.8767 -51.1383 -174.2734 -54.0752 65.6631 -161.1102 19.6152 -13.3605 167.3649 162.6604 43.5534 -81.5842 -74.1954 166.6975 41.5599 46.1736 -72.9335 161.929 174.8261 -63.7545 55.0081 51.6304 173.0499 -68.1875 -67.8061 53.6133 172.3759 64.5997 -59.4503 -178.0888 -171.3143 64.6357 -54.0028 -54.284 -178.3339 63.0275 45.1327 -138.2973 162.6766 -20.7534 -70.0289 106.5411 -69.6238 106.6784 173.8301 -9.8676 48.0169 -135.6809 174.6041 -56.392 59.2308 57.2547 -173.7414 -58.1186 -62.1642 66.8397 -177.5374 -36.1451 142.5315 -165.7385 12.9381 77.5073 -103.8161 -112.7584 72.6598 14.2125 -160.3693 132.071 -42.5108 100.3279 -77.9157 -135.7024 46.0539 -14.7753 166.9811 -165.7343 17.9784 15.528 -160.7593 161.5765 -27.0528 -19.7004 151.6702 170.7393 -4.8104 -5.1016 179.3487 168.7636 -15.5705 -13.2349 162.431 -27.932 156.198 146.5688 -29.3012 -0.8078 176.3972 -175.2927 1.9123 166.3401 -14.4087 -9.3308 169.9204 -175.5403 10.6041 13.2251 -160.6304 13.6588 -172.2878 -170.4694 3.5841 173.5019 -7.143 -2.3552 176.9999 -7.6298 171.6231 178.4407 -2.3063 -0.2429 179.8783 -179.5976 0.5236 179.0229 -0.0089 -0.2287 -179.2605 1.5442 -179.4354 -178.5766 0.4438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00156 0.00215 0.00245 0.00321 0.00367 0.00504 0.00651 0.00682 0.00759 0.00832 0.00911 0.00991 0.01078 0.01145 0.01298 0.01366 0.01414 0.01710 0.01833 0.01968 0.02034 0.02197 0.02267 0.02358 0.02506 0.02708 0.02797 0.02965 0.03013 0.03199 0.03329 0.03580 0.03655 0.03885 0.04038 0.04170 0.04424 0.04445 0.04540 0.04711 0.04758 0.04804 0.04844 0.04856 0.04901 0.05063 0.05177 0.05513 0.05546 0.05918 0.06081 0.06306 0.06725 0.07061 0.08940 0.09685 0.10169 0.10641 0.10930 0.11281 0.12202 0.12330 0.12461 0.12660 0.12674 0.13037 0.13378 0.13553 0.14404 0.15011 0.15584 0.15966 0.16269 0.16464 0.16746 0.17029 0.17284 0.17490 0.17794 0.17902 0.18298 0.18577 0.18669 0.18819 0.19158 0.19309 0.19833 0.20064 0.20248 0.20429 0.20527 0.20896 0.21188 0.21418 0.22264 0.22605 0.23458 0.23950 0.24824 0.26322 0.26482 0.27040 0.27520 0.28518 0.29894 0.30209 0.30565 0.30923 0.31451 0.31546 0.31973 0.32162 0.32242 0.32460 0.33368 0.34602 0.34704 0.35200 0.35359 0.35408 0.35513 0.35603 0.35899 0.36085 0.36115 0.36245 0.36610 0.36692 0.36767 0.37145 0.37527 0.37955 0.38235 0.40252 0.40983 0.41663 0.44292 0.45660 0.45950 0.46731 0.47484 0.47965 0.50238 0.50829 0.51136 0.51737 0.52027 0.59924 0.62275 0.67750 0.68616 0.75546 0.77706 0.83373 0.89061 Angle between quadratic step and forces= 83.22 degrees. 1 2 0.00000652 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.73332 1.83693 2.68017 1.82949 2.36392 2.50256 1.92654 2.33682 2.38017 2.34035 2.56096 1.83088 2.90760 2.83717 2.83706 1.95770 2.58871 1.92069 1.90935 2.89767 2.92357 2.89154 2.07081 2.87941 2.98389 2.92537 2.07602 2.85462 2.87597 2.07575 2.92273 2.05686 2.60049 2.75077 2.70538 2.72494 2.80079 2.54290 2.83102 2.79841 2.69200 2.64346 2.68567 2.05922 2.05850 2.05478 2.05809 2.05515 2.05791 2.04965 2.04825 2.63213 2.04728 2.64760 2.62462 2.05133 2.05358 1.84722 1.87680 1.82056 1.89571 1.94864 1.97591 1.84363 1.92221 1.86098 1.90690 2.04032 2.00717 2.08552 1.95265 1.92587 1.88065 1.92428 1.85515 1.92351 1.86167 1.90702 1.83803 1.94272 1.98870 1.92044 1.85818 1.97001 1.92953 1.88298 1.92001 1.90201 1.91184 2.00081 1.83248 1.98198 1.87922 1.84610 1.93628 1.93874 1.84840 1.93812 1.93307 1.86607 2.10949 2.12835 2.04513 1.99292 2.13906 2.14959 1.98458 2.19023 2.10636 2.01859 2.22719 2.03693 2.08122 2.08632 2.11169 2.11040 2.10849 2.06177 2.09930 2.12511 2.04853 2.08977 2.09596 2.09520 2.08845 2.12315 2.06675 1.89709 1.89120 1.91457 1.92345 1.92553 1.91161 1.89822 1.90570 1.88566 1.92208 1.92989 1.92161 2.11324 2.13280 2.03619 2.09922 2.15064 2.03325 2.10189 2.09014 2.09110 2.09086 2.09381 2.09844 2.10228 2.09386 2.08705 2.10021 2.08124 2.10161 3.02463 -1.15668 0.90559 -3.04360 1.17688 -0.95857 3.05839 -0.02375 3.10058 -0.02801 1.30762 -2.81084 -0.79095 -2.79439 -0.62966 1.39023 -0.70847 1.45625 -2.80705 1.13348 -3.05938 -0.97321 -1.07727 1.01306 3.09922 3.13892 -1.05394 1.03223 -0.99241 1.10544 -3.08792 1.20297 -2.98236 -0.89253 -3.04165 -0.94379 1.14604 -2.81190 0.34235 -0.23318 2.92107 2.83896 0.76015 -1.42391 -1.29495 2.90942 0.72536 0.80588 -1.27293 2.82619 3.05129 -1.11273 0.96007 0.90112 3.02029 -1.19010 -1.18344 0.93573 3.00853 1.12748 -1.03760 -3.10824 -2.99000 1.12811 -0.94253 -0.94743 -3.11251 1.10004 0.78771 -2.41374 2.83924 -0.36221 -1.22224 1.85949 -1.21516 1.86189 3.03391 -0.17222 0.83805 -2.36808 3.04742 -0.98423 1.03377 0.99928 -3.03236 -1.01436 -1.08497 1.16657 -3.09861 -0.63085 2.48764 -2.89268 0.22581 1.35276 -1.81193 -1.96801 1.26815 0.24805 -2.79897 2.30507 -0.74195 1.75105 -1.35989 -2.36845 0.80379 -0.25788 2.91437 -2.89261 0.31378 0.27101 -2.80578 2.82004 -0.47216 -0.34384 2.64714 2.97996 -0.08396 -0.08904 3.13022 2.94548 -0.27176 -0.23099 2.83496 -0.48750 2.72617 2.55811 -0.51140 -0.01410 3.07871 -3.05943 0.03338 2.90318 -0.25148 -0.16285 2.96567 -3.06376 0.18508 0.23082 -2.80353 0.23839 -3.00699 -2.97525 0.06255 3.02818 -0.12467 -0.04111 3.08923 -0.13317 2.99539 3.11438 -0.04025 -0.00424 3.13947 -3.13457 0.00914 3.12454 -0.00015 -0.00399 -3.12869 0.02695 -3.13174 -3.11675 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 2.73332 1.83693 2.68017 1.82949 2.36392 2.50256 1.92654 2.33682 2.38017 2.34035 2.56096 1.83088 2.90760 2.83717 2.83706 1.95770 2.58871 1.92069 1.90935 2.89767 2.92357 2.89154 2.07081 2.87941 2.98389 2.92537 2.07602 2.85462 2.87597 2.07575 2.92273 2.05686 2.60049 2.75077 2.70538 2.72494 2.80080 2.54290 2.83102 2.79841 2.69200 2.64346 2.68567 2.05922 2.05850 2.05478 2.05809 2.05515 2.05791 2.04965 2.04825 2.63213 2.04728 2.64760 2.62462 2.05133 2.05358 1.84722 1.87680 1.82056 1.89571 1.94864 1.97591 1.84363 1.92221 1.86098 1.90690 2.04032 2.00717 2.08552 1.95265 1.92587 1.88065 1.92428 1.85515 1.92351 1.86167 1.90702 1.83803 1.94272 1.98870 1.92044 1.85818 1.97001 1.92953 1.88298 1.92001 1.90201 1.91184 2.00081 1.83248 1.98198 1.87922 1.84610 1.93628 1.93874 1.84840 1.93812 1.93307 1.86607 2.10949 2.12835 2.04513 1.99292 2.13906 2.14959 1.98458 2.19023 2.10636 2.01859 2.22719 2.03693 2.08122 2.08632 2.11169 2.11040 2.10849 2.06177 2.09930 2.12511 2.04853 2.08977 2.09596 2.09520 2.08845 2.12315 2.06675 1.89709 1.89120 1.91457 1.92345 1.92553 1.91161 1.89822 1.90570 1.88566 1.92208 1.92989 1.92161 2.11324 2.13280 2.03619 2.09922 2.15064 2.03325 2.10189 2.09014 2.09110 2.09086 2.09381 2.09844 2.10228 2.09386 2.08705 2.10021 2.08124 2.10161 3.02463 -1.15667 0.90560 -3.04360 1.17688 -0.95857 3.05839 -0.02375 3.10058 -0.02801 1.30762 -2.81084 -0.79095 -2.79439 -0.62967 1.39022 -0.70848 1.45625 -2.80705 1.13348 -3.05938 -0.97321 -1.07727 1.01306 3.09922 3.13892 -1.05394 1.03223 -0.99242 1.10544 -3.08792 1.20297 -2.98236 -0.89253 -3.04165 -0.94379 1.14604 -2.81190 0.34235 -0.23319 2.92107 2.83896 0.76015 -1.42391 -1.29495 2.90942 0.72536 0.80589 -1.27293 2.82620 3.05129 -1.11273 0.96007 0.90112 3.02029 -1.19010 -1.18344 0.93573 3.00853 1.12748 -1.03760 -3.10824 -2.99000 1.12811 -0.94253 -0.94743 -3.11251 1.10004 0.78771 -2.41375 2.83924 -0.36222 -1.22224 1.85949 -1.21517 1.86188 3.03390 -0.17223 0.83804 -2.36809 3.04742 -0.98423 1.03377 0.99928 -3.03236 -1.01436 -1.08497 1.16657 -3.09861 -0.63085 2.48765 -2.89268 0.22581 1.35276 -1.81193 -1.96801 1.26815 0.24805 -2.79897 2.30507 -0.74196 1.75105 -1.35989 -2.36846 0.80379 -0.25788 2.91437 -2.89261 0.31378 0.27101 -2.80578 2.82004 -0.47216 -0.34384 2.64714 2.97997 -0.08395 -0.08903 3.13023 2.94548 -0.27176 -0.23100 2.83495 -0.48750 2.72617 2.55811 -0.51140 -0.01410 3.07871 -3.05943 0.03338 2.90317 -0.25149 -0.16286 2.96566 -3.06376 0.18508 0.23082 -2.80353 0.23839 -3.00699 -2.97525 0.06255 3.02818 -0.12467 -0.04111 3.08923 -0.13317 2.99539 3.11438 -0.04025 -0.00424 3.13947 -3.13457 0.00914 3.12454 -0.00015 -0.00399 -3.12869 0.02695 -3.13174 -3.11675 0.00775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000042 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.018778e-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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 25 25 25 26 26 26 27 27 29 29 30 31 31 32 12 33 13 34 18 17 35 19 22 28 30 36 15 25 26 37 28 38 39 12 13 15 40 17 18 14 41 16 20 42 19 43 17 22 21 21 23 27 28 24 24 29 30 44 45 46 47 48 49 50 51 31 52 32 32 53 54 1.4464 0.9721 1.4183 0.9681 1.2509 1.3243 1.0195 1.2366 1.2595 1.2385 1.3552 0.9689 1.5386 1.5014 1.5013 1.036 1.3699 1.0164 1.0104 1.5334 1.5471 1.5301 1.0958 1.5237 1.579 1.548 1.0986 1.5106 1.5219 1.0984 1.5466 1.0884 1.3761 1.4556 1.4316 1.442 1.4821 1.3456 1.4981 1.4809 1.4245 1.3989 1.4212 1.0897 1.0893 1.0873 1.0891 1.0875 1.089 1.0846 1.0839 1.3929 1.0834 1.401 1.3889 1.0855 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 13 17 30 15 15 15 25 25 26 28 28 38 12 12 12 13 13 15 1 1 1 11 11 17 2 2 2 11 11 14 13 13 13 16 16 20 9 9 9 11 11 19 14 14 17 4 4 12 3 3 12 5 5 15 14 14 23 18 18 19 6 6 16 20 20 24 22 22 23 9 9 9 44 44 45 9 9 9 47 47 48 20 20 50 7 7 10 23 23 31 8 8 24 29 29 32 30 30 31 1 2 4 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 25 26 37 26 37 37 38 39 39 13 15 40 15 40 40 11 17 18 17 18 18 11 14 41 14 41 41 16 20 42 20 42 42 11 19 43 19 43 43 17 22 22 12 16 16 12 21 21 15 21 21 23 27 27 19 28 28 16 24 24 24 29 29 23 30 30 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 10 21 21 31 52 52 24 32 32 32 53 53 31 54 54 105.8381 107.5328 104.3104 108.6161 111.649 113.2116 105.6322 110.1344 106.6264 109.2573 116.9016 115.0026 119.4913 111.8786 110.3441 107.7535 110.2531 106.2921 110.2091 106.6661 109.2644 105.3111 111.3094 113.9439 110.0332 106.4659 112.8735 110.5538 107.887 110.0086 108.9772 109.5401 114.6379 104.9936 113.5591 107.6713 105.7738 110.9406 111.0818 105.9053 111.0462 110.7566 106.9182 120.8649 121.9453 117.1772 114.1857 122.5589 123.1623 113.7079 125.4909 120.6858 115.6565 127.6087 116.7074 119.2451 119.5372 120.9907 120.9171 120.8078 118.1307 120.2809 121.76 117.3723 119.7349 120.0899 120.046 119.6593 121.6476 118.4159 108.6952 108.3578 109.6968 110.2058 110.3245 109.5271 108.7599 109.1884 108.0406 110.1273 110.5746 110.1001 121.0795 122.2003 116.665 120.2765 123.2225 116.4968 120.4297 119.756 119.8112 119.7975 119.9664 120.2319 120.4516 119.9692 119.5791 120.3331 119.2463 120.4135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 33 33 33 34 34 34 35 35 36 36 25 25 25 26 26 26 37 37 37 15 15 15 26 26 26 37 37 37 15 15 15 25 25 25 37 37 37 38 38 39 39 13 13 13 15 15 15 40 40 40 12 12 12 15 15 15 40 40 40 12 12 12 13 13 13 40 40 40 1 1 11 11 18 18 1 1 11 11 17 17 2 2 2 11 11 11 41 41 41 13 13 20 20 42 42 13 13 16 16 42 42 9 9 11 11 43 43 14 14 22 22 14 14 17 17 3 3 12 12 5 5 15 15 14 14 27 27 14 14 23 23 18 18 19 19 6 6 16 16 20 20 29 29 20 20 24 24 22 22 23 23 23 23 52 52 8 8 24 24 29 29 53 1 1 1 2 2 2 4 4 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 12 12 12 13 13 13 17 17 30 30 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 11 17 18 11 14 41 12 16 24 32 11 19 43 11 19 43 11 19 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 7 21 7 21 1 17 18 1 17 18 1 17 18 2 14 41 2 14 41 2 14 41 9 19 43 9 19 43 9 19 43 4 16 4 16 4 16 3 21 3 21 3 21 16 20 42 16 20 42 16 20 42 17 22 17 22 17 22 23 27 23 27 23 27 5 21 5 21 5 21 4 12 4 12 6 24 6 24 19 28 19 28 18 28 18 28 24 29 24 29 50 51 50 51 7 10 7 10 23 30 23 30 22 30 22 30 31 52 31 52 8 32 8 32 32 53 32 53 31 54 31 54 30 54 30 173.2984 -66.2727 51.8864 -174.3857 67.4305 -54.9218 175.2326 -1.3607 177.65 -1.605 74.9213 -161.049 -45.318 -160.1065 -36.0769 79.6541 -40.5926 83.4371 -160.8319 64.9438 -175.2893 -55.7607 -61.723 58.0439 177.5725 179.847 -60.3861 59.1424 -56.8612 63.337 -176.9246 68.9251 -170.8767 -51.1383 -174.2734 -54.0752 65.6631 -161.1102 19.6152 -13.3605 167.3649 162.6604 43.5534 -81.5842 -74.1954 166.6975 41.5599 46.1736 -72.9335 161.929 174.8261 -63.7545 55.0081 51.6304 173.0499 -68.1875 -67.8061 53.6133 172.3759 64.5997 -59.4503 -178.0888 -171.3143 64.6357 -54.0028 -54.284 -178.3339 63.0275 45.1327 -138.2973 162.6766 -20.7534 -70.0289 106.5411 -69.6238 106.6784 173.8301 -9.8676 48.0169 -135.6809 174.6041 -56.392 59.2308 57.2547 -173.7414 -58.1186 -62.1642 66.8397 -177.5374 -36.1451 142.5315 -165.7385 12.9381 77.5073 -103.8161 -112.7584 72.6598 14.2125 -160.3693 132.071 -42.5108 100.3279 -77.9157 -135.7024 46.0539 -14.7753 166.9811 -165.7343 17.9784 15.528 -160.7593 161.5765 -27.0528 -19.7004 151.6702 170.7393 -4.8104 -5.1016 179.3487 168.7636 -15.5705 -13.2349 162.431 -27.932 156.198 146.5688 -29.3012 -0.8078 176.3972 -175.2927 1.9123 166.3401 -14.4087 -9.3308 169.9204 -175.5403 10.6041 13.2251 -160.6304 13.6588 -172.2878 -170.4694 3.5841 173.5019 -7.143 -2.3552 176.9999 -7.6298 171.6231 178.4407 -2.3063 -0.2429 179.8783 -179.5976 0.5236 179.0229 -0.0089 -0.2287 -179.2605 1.5442 -179.4354 -178.5766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 54 54 54 1.00e+00 60 F 0.2363827 0.0953548 0.0897844 1 -1562.90504461 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 5.50D-14 1.00D-09 XBig12= 3.74D+02 7.04D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 5.50D-14 1.00D-09 XBig12= 4.79D+01 7.87D-01. 162 vectors produced by pass 2 Test12= 5.50D-14 1.00D-09 XBig12= 5.76D-01 5.36D-02. 162 vectors produced by pass 3 Test12= 5.50D-14 1.00D-09 XBig12= 2.05D-03 3.56D-03. 162 vectors produced by pass 4 Test12= 5.50D-14 1.00D-09 XBig12= 4.19D-06 1.26D-04. 130 vectors produced by pass 5 Test12= 5.50D-14 1.00D-09 XBig12= 5.31D-09 5.39D-06. 28 vectors produced by pass 6 Test12= 5.50D-14 1.00D-09 XBig12= 5.15D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 5.50D-14 1.00D-09 XBig12= 5.32D-15 8.85D-09. 1 vectors produced by pass 8 Test12= 5.50D-14 1.00D-09 XBig12= 4.68D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 972 with 165 vectors. Isotropic polarizability for W= 0.000000 373.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT89122.400S Fri Oct 1 12:51:51 2021 -19.12249 -19.11716 -19.09197 -14.46370 -14.32378 -10.28494 -10.27726 -10.27516 -10.27459 -10.27194 -10.26947 -10.26542 -10.25909 -10.25187 -10.24748 -10.24425 -10.22366 -10.22029 -10.21520 -10.21258 -10.21179 -10.20712 -10.19940 -10.19859 -10.19435 -10.19049 -10.17789 -1.08580 -1.07409 -1.05600 -1.03913 -1.02932 -1.02445 -1.01824 -1.00777 -1.00187 -0.88075 -0.87439 -0.85917 -0.82841 -0.79337 -0.77535 -0.76313 -0.75177 -0.74635 -0.73731 -0.72465 -0.68840 -0.65916 -0.65506 -0.64661 -0.62729 -0.61574 -0.59708 -0.58575 -0.56959 -0.56618 -0.55597 -0.54448 -0.53830 -0.52822 -0.52157 -0.51310 -0.51097 -0.50440 -0.49297 -0.48519 -0.47868 -0.47316 -0.46523 -0.45482 -0.44853 -0.44552 -0.44004 -0.43907 -0.43341 -0.43199 -0.42691 -0.42645 -0.42173 -0.41624 -0.41282 -0.40849 -0.40546 -0.40309 -0.39970 -0.39638 -0.39262 -0.39244 -0.38303 -0.37770 -0.36997 -0.36141 -0.36049 -0.35697 -0.35470 -0.35100 -0.34584 -0.33487 -0.31890 -0.29939 -0.28684 -0.26805 -0.25861 -0.25687 -0.25155 -0.24086 -0.23009 -0.22243 -0.21994 -0.21500 -0.07478 -0.04291 -0.02867 -0.00219 0.01193 0.03444 0.05446 0.05862 0.07971 0.08201 0.08665 0.09203 0.10262 0.10534 0.11551 0.11801 0.12319 0.12725 0.13314 0.13406 0.13838 0.14371 0.15016 0.15823 0.16342 0.16542 0.16658 0.17372 0.17510 0.17778 0.18840 0.19069 0.19433 0.19738 0.19989 0.20592 0.21801 0.22421 0.22734 0.23161 0.24071 0.24701 0.25533 0.25615 0.27517 0.28320 0.28849 0.30133 0.30548 0.31300 0.32731 0.32833 0.33131 0.34416 0.37216 0.37526 0.38940 0.39250 0.39615 0.41736 0.43670 0.44111 0.45571 0.46363 0.47583 0.48444 0.49187 0.50123 0.50878 0.51686 0.52137 0.52396 0.52552 0.53401 0.53840 0.54179 0.54762 0.55613 0.55981 0.56294 0.56570 0.57770 0.58499 0.59178 0.59392 0.60045 0.60322 0.60727 0.61122 0.61242 0.61693 0.62127 0.62379 0.63124 0.63705 0.65049 0.65232 0.65994 0.66126 0.66953 0.67539 0.67824 0.68663 0.68968 0.69652 0.70205 0.70965 0.71918 0.72506 0.72977 0.73609 0.73786 0.74981 0.75642 0.76709 0.77157 0.77858 0.78025 0.78298 0.79061 0.80223 0.80789 0.80990 0.81407 0.81960 0.82341 0.82996 0.83257 0.83655 0.85043 0.85384 0.85941 0.86453 0.86671 0.87046 0.87642 0.88112 0.88924 0.89929 0.90160 0.90474 0.91073 0.91719 0.92638 0.92796 0.93966 0.95255 0.95383 0.96356 0.96533 0.97147 0.98832 0.99069 0.99416 0.99767 1.00206 1.01045 1.01413 1.02058 1.03063 1.03437 1.03986 1.05094 1.05350 1.05469 1.06975 1.07516 1.08206 1.09065 1.09811 1.10622 1.11195 1.12190 1.14294 1.14386 1.15035 1.15853 1.16775 1.17272 1.18485 1.19172 1.19931 1.21904 1.22028 1.23145 1.23670 1.24728 1.25764 1.27066 1.27809 1.28428 1.29492 1.29726 1.31009 1.32442 1.32700 1.34127 1.34484 1.35152 1.35851 1.36713 1.37852 1.37958 1.39701 1.40713 1.41441 1.42085 1.42909 1.43693 1.44333 1.45376 1.46502 1.46821 1.48175 1.49914 1.51058 1.52006 1.54190 1.55215 1.55647 1.56943 1.57543 1.57932 1.58941 1.59847 1.60603 1.61286 1.62199 1.63676 1.64834 1.65821 1.66876 1.68176 1.68626 1.69183 1.69665 1.70766 1.71251 1.72281 1.73204 1.74268 1.75370 1.75643 1.76533 1.76769 1.77188 1.78413 1.78733 1.79676 1.80987 1.81271 1.81519 1.82366 1.83000 1.83186 1.83771 1.84417 1.84854 1.85274 1.85966 1.86885 1.87777 1.88480 1.88680 1.89536 1.90212 1.90499 1.91405 1.91992 1.92711 1.93304 1.93599 1.94403 1.95122 1.95959 1.96425 1.96957 1.97429 1.97810 1.98998 1.99663 2.00318 2.00716 2.01402 2.01797 2.02961 2.03486 2.03717 2.04694 2.04940 2.05568 2.06258 2.07290 2.07591 2.08602 2.08887 2.09807 2.10109 2.11407 2.12720 2.13194 2.14819 2.15798 2.16113 2.18078 2.18196 2.19424 2.19720 2.21230 2.22813 2.24061 2.24796 2.27293 2.28556 2.29187 2.29953 2.30466 2.31596 2.32756 2.33215 2.34419 2.34935 2.35902 2.36628 2.37003 2.37652 2.38525 2.38691 2.39403 2.40015 2.40254 2.40761 2.41682 2.42112 2.43437 2.43813 2.44404 2.45227 2.46244 2.47365 2.48397 2.49084 2.49693 2.50560 2.51107 2.52141 2.52812 2.53070 2.54683 2.55005 2.55915 2.56475 2.57006 2.57179 2.57756 2.58470 2.58932 2.60131 2.61404 2.61695 2.62426 2.63694 2.63846 2.64643 2.65947 2.66127 2.67008 2.67373 2.68064 2.68431 2.70056 2.70618 2.71021 2.71098 2.72347 2.72928 2.73420 2.74863 2.74944 2.75584 2.76571 2.77212 2.78565 2.79486 2.80908 2.81760 2.84120 2.85027 2.85718 2.86313 2.86560 2.86898 2.88719 2.89026 2.91675 2.92450 2.92993 2.94726 2.95472 2.96994 2.97600 2.98188 2.98794 2.99412 3.01301 3.01635 3.03035 3.04076 3.06229 3.06457 3.08044 3.08411 3.13922 3.15884 3.17035 3.19198 3.20419 3.21116 3.22681 3.25506 3.26915 3.28170 3.30980 3.34016 3.37888 3.38457 3.39179 3.39653 3.40221 3.42788 3.43528 3.44551 3.45960 3.47411 3.47639 3.50272 3.53416 3.54207 3.57029 3.58752 3.59513 3.80553 3.97310 4.02610 4.05933 4.08402 4.09855 4.10238 4.14038 4.14941 4.17874 4.21492 4.24408 4.26286 4.28965 4.29929 4.31337 4.36226 4.40503 4.45799 4.46230 4.49794 4.50792 4.52438 4.57474 4.63938 4.65022 4.71006 4.76985 4.82309 4.83274 4.88567 4.91657 5.05231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O O O N N C C 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 -0.571206 -0.573749 -0.600147 -0.555196 -0.562322 -0.600489 -0.593726 -0.542572 -0.451890 -0.634543 -0.140361 0.143296 0.193785 -0.181987 -0.013456 -0.013752 0.337196 0.379971 0.343365 0.080528 -0.100278 0.365977 0.055936 0.019297 -0.202030 -0.191145 -0.313636 0.519771 -0.155481 0.291936 -0.093390 -0.136177 0.347682 0.328905 0.371413 0.345633 0.356119 0.288167 0.263011 0.138275 0.111526 0.140073 0.160060 0.180681 0.175620 0.173649 0.177889 0.175097 0.168521 0.123457 0.121334 0.110646 0.120620 0.118097 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.223524 -0.244844 -0.600147 -0.183783 -0.562322 -0.600489 -0.593726 -0.196940 -0.095771 -0.083365 -0.002086 0.143296 0.305311 -0.041914 0.146603 -0.013752 0.337196 0.379971 0.343365 0.080528 -0.100278 0.365977 0.055936 0.019297 0.327920 0.330362 -0.068845 0.519771 -0.044834 0.291936 0.027229 -0.018080 0.00000 314.625 51.058 425.415 -52.245 7.014 381.736 344.055 62.061 510.570 -28.134 53.075 467.609 -12.7789 -5.4502 -0.0010 -0.0009 -0.0008 5.0393 17.7187 27.5365 31.0181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5039 27.5266 30.5186 45.5324 60.6060 65.7633 72.7231 88.1024 102.9364 112.5378 140.0829 156.9657 183.5454 187.5324 193.9644 199.2736 216.4389 230.8158 239.9347 264.2709 273.0228 281.7082 294.6797 301.9428 315.0360 331.9405 339.7014 340.9646 355.7361 369.5855 387.7184 394.6349 409.1783 421.6408 427.5571 434.2329 442.1393 446.4791 457.1016 466.1897 477.4923 482.9003 492.3411 498.5445 516.6144 529.7085 551.6576 567.6310 579.5053 599.4180 613.1201 654.9094 659.7843 669.6021 680.8134 698.2617 721.6105 733.6044 750.9223 758.3134 772.5011 783.0659 792.2239 804.7433 816.8422 842.4213 860.0618 881.8769 892.8077 919.1324 936.2541 939.3037 947.4987 971.4399 987.7563 990.8665 1001.6198 1008.5911 1017.9578 1040.9939 1065.2607 1070.7816 1076.7421 1100.5561 1106.1815 1127.2530 1139.9083 1150.6824 1165.7529 1175.8437 1198.8871 1200.5087 1219.9756 1239.5100 1244.4437 1252.2980 1273.6101 1279.8674 1294.6481 1308.5618 1312.1098 1314.8656 1336.6044 1339.1208 1349.2419 1357.2796 1370.8861 1377.0200 1379.5441 1385.9408 1393.8136 1407.9735 1426.2821 1440.5188 1449.2245 1456.1671 1459.9537 1475.2721 1484.0906 1492.9566 1493.9491 1503.5691 1506.0552 1510.1735 1520.7339 1564.2374 1617.6863 1631.5383 1633.6054 1637.1547 1659.4371 1677.7586 1679.4231 1733.2346 2807.7335 3011.8363 3032.3904 3061.3061 3099.8502 3102.9518 3159.9308 3174.4471 3183.2333 3193.6023 3199.0302 3204.2939 3209.6775 3210.9718 3224.5110 3247.7470 3261.7154 3473.1825 3667.2846 3749.8163 3784.9443 3789.2817 7.4984 6.1164 6.9902 4.0627 3.8141 6.4373 4.8678 7.7927 7.8316 4.6084 4.8434 5.4780 2.3940 1.4363 5.7665 4.8297 3.2431 1.9155 2.8924 4.5740 5.4317 5.8519 4.1759 4.4019 6.1698 3.9604 1.4324 3.6491 3.9129 4.5991 5.7655 6.4966 5.3769 5.5806 1.2217 4.1368 4.7804 3.8470 3.4477 1.7145 3.4110 4.2864 1.9109 2.5404 4.6562 4.7946 6.0887 3.9193 4.2554 5.5405 5.1857 1.8219 2.2273 4.0356 3.6112 3.3863 3.8406 4.7569 3.3891 2.1346 2.6655 4.4809 2.7559 9.3234 3.5752 6.0171 6.6955 3.5556 1.4149 3.5000 2.4687 1.6172 1.1672 3.8971 1.3474 2.8047 5.3551 2.9120 4.1800 2.3759 1.3538 3.5677 2.4392 3.8021 2.9945 2.4170 2.1321 2.2406 2.0425 1.6877 1.3648 1.2482 1.9202 1.5994 1.7326 1.6401 1.6251 2.1809 3.3277 2.7439 1.7214 3.1620 1.9108 1.6368 1.7778 3.3158 2.5371 2.0559 2.2185 1.8790 2.6337 1.9186 1.6326 3.1251 1.1504 1.3244 1.2132 1.1437 1.0506 1.1419 2.6066 1.0639 1.0564 2.4629 1.0547 2.0844 5.3606 2.7258 2.4931 3.9924 8.3783 10.5285 5.1331 9.9226 1.0770 1.0824 1.0850 1.0840 1.0314 1.0319 1.0871 1.0601 1.0893 1.1087 1.1086 1.0919 1.1081 1.1069 1.0941 1.0808 1.1162 1.0542 1.0961 1.0655 1.0660 1.0661 0.0014 0.0027 0.0038 0.0050 0.0083 0.0164 0.0152 0.0356 0.0489 0.0344 0.0560 0.0795 0.0475 0.0298 0.1278 0.1130 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