Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 25-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 386.34029999999973 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;3;4;5;6;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2304,3.2739,.0703;2.4874,3.1812,1.422;-1.6605,-1.9566,-1.4664;-4.9405,-1.8465,.1046;-1.8349,.7739,-3.2866;.1848,1.6102,-2.6146;-2.4266,.1505,-.7346;1.4545,1.192,.1342;3.0074,-2.8006,-.4304;-2.9062,.285,.656;-2.7083,-1.2604,.7581;-2.0251,1.4065,1.2456;-2.1847,-1.1879,-.6924;-3.8578,-2.2151,.9602;-1.5249,1.1291,-1.0347;-1.2681,1.9053,.0269;-1.1367,.9646,2.3968;-4.3428,-2.2006,2.4062;-.9421,1.2088,-2.3701;1.2597,2.4276,.5072;3.1449,-.5457,.333;2.6871,.7878,.6086;4.32,-2.5593,.2033;2.2979,-1.5049,-.4451;4.2861,-1.1462,.6864;3.3936,1.7282,1.3289;5.4663,-2.801,-.7734;-3.9644,.5833,.6698;-1.8865,-1.5359,1.435;-2.6816,2.2115,1.6027;-3.5531,-3.2335,.6936;-.3987,.2197,2.0811;-1.7416,.5082,3.188;-.6002,1.8103,2.8385;-3.5408,-2.4802,3.0963;-5.18,-2.8937,2.5394;-4.7055,-1.2053,2.6863;-1.4753,.8135,-4.1985;4.4324,-3.2313,1.0625;1.3061,-1.6222,.0062;2.1744,-1.1691,-1.4805;5.0846,-.6951,1.2586;2.4785,-3.4575,.1441;4.3657,1.6508,1.7957;5.3971,-2.1475,-1.6509;5.4629,-3.8382,-1.1259;6.4332,-2.6137,-.2931;2.9569,-3.3993,-1.2423; 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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 17 18 18 18 21 21 21 22 23 23 23 24 24 25 26 27 27 27 16 20 20 26 13 14 19 38 19 10 13 15 20 22 23 24 43 48 11 12 28 13 14 29 16 17 30 18 31 16 19 32 33 34 35 36 37 22 24 25 26 25 27 39 40 41 42 44 45 46 47 1.7181 1.7685 1.7065 1.715 1.2103 1.4283 1.3514 0.981 1.221 1.4771 1.3607 1.3641 1.3053 1.3812 1.4774 1.4773 1.0204 1.01 1.5614 1.5433 1.0995 1.5438 1.5079 1.0997 1.5189 1.5198 1.0984 1.5252 1.0959 1.3399 1.4592 1.0951 1.0955 1.0946 1.0944 1.095 1.0957 1.4366 1.4976 1.3371 1.3792 1.4938 1.5252 1.0966 1.0959 1.0955 1.081 1.0811 1.0963 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 20 19 10 10 13 20 23 23 23 24 24 43 7 7 7 11 11 12 10 10 10 13 13 14 10 10 10 16 16 17 3 3 7 4 4 4 11 11 18 7 7 16 1 1 12 12 12 12 32 32 33 14 14 14 35 35 36 5 5 6 1 1 2 22 22 24 8 8 21 9 9 9 25 25 27 9 9 9 21 21 40 21 21 23 2 2 22 23 23 23 45 45 46 1 2 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 20 26 38 13 15 15 22 24 43 48 43 48 48 11 12 28 12 28 28 13 14 29 14 29 29 16 17 30 17 30 30 7 11 11 11 18 31 18 31 31 16 19 19 12 15 15 32 33 34 33 34 34 35 36 37 36 37 37 6 15 15 2 8 8 24 25 25 21 26 26 25 27 39 27 39 39 21 40 41 40 41 41 23 42 42 22 44 44 45 46 47 46 47 47 97.698 88.6763 112.0396 96.7816 110.8801 126.5076 108.1828 106.721 108.9138 119.0777 108.7405 119.2018 92.5833 86.0023 103.9139 110.4263 128.4566 112.9351 110.3357 86.277 122.603 112.5143 114.4701 109.6713 109.1813 102.5124 114.3195 108.3939 114.3249 108.545 108.4337 132.9909 135.8847 90.8615 109.5229 108.9297 107.7483 111.3128 110.1086 109.1395 111.5898 120.2996 128.0879 122.8436 126.671 110.4835 111.9228 110.2073 111.5629 107.2733 108.154 107.5218 111.2461 110.6357 110.8694 108.7769 108.2677 106.9043 125.4326 109.829 124.7384 121.8231 120.5406 117.6364 120.9283 129.6549 109.413 119.3497 115.9104 124.7398 105.8465 111.5411 109.0905 111.9662 109.1868 109.1231 106.556 109.6732 109.4144 111.4949 111.0076 108.6625 111.0229 125.6583 123.3119 109.5941 120.8192 129.5867 111.7561 110.7174 110.8181 107.8566 107.7375 107.7958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 26 26 20 20 38 38 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 20 20 24 24 24 43 43 43 48 48 48 23 23 23 43 43 43 48 48 48 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 10 10 14 14 29 29 10 10 10 13 13 13 29 29 29 10 10 17 17 30 30 10 10 10 16 16 16 30 30 30 4 4 4 11 11 11 31 31 31 7 7 19 19 7 7 16 16 24 24 25 25 22 22 22 25 25 25 22 22 24 24 8 8 21 21 9 9 27 27 39 39 9 9 9 25 25 25 39 39 39 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 16 16 20 20 20 20 26 26 19 19 10 10 10 10 10 10 13 13 13 13 15 15 15 15 20 20 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 12 15 2 8 1 8 22 44 6 15 11 12 28 11 12 28 3 11 3 11 16 19 16 19 1 2 21 26 25 27 39 25 27 39 25 27 39 21 40 41 21 40 41 21 40 41 13 14 29 13 14 29 13 14 29 16 17 30 16 17 30 16 17 30 3 7 3 7 3 7 4 18 31 4 18 31 4 18 31 1 15 1 15 1 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 1 12 5 6 5 6 8 26 8 26 9 40 41 9 40 41 23 42 23 42 2 44 2 44 21 42 21 42 21 42 45 46 47 45 46 47 45 46 47 89.4435 -90.0002 -150.0025 29.9937 179.9991 0.0028 0.0033 -179.9878 0.0408 -179.9829 -2.2023 126.4778 -115.208 -135.5634 -6.8833 111.4309 -172.4283 2.2222 -50.1138 124.5366 3.0612 -178.5372 -113.0162 65.3854 179.9957 -0.0079 179.9756 0.0106 6.1962 -115.8147 123.5674 -111.0328 126.9563 6.3384 144.7821 22.7713 -97.8467 -6.6084 -127.4221 113.4787 110.7351 -10.0785 -129.1777 -145.1333 94.0531 -25.0461 1.9315 -114.8839 111.6985 -102.6833 140.5013 7.0837 112.4379 -4.3775 -137.7951 7.5583 -116.7267 122.2115 103.5872 -20.6979 -141.7597 -110.8183 124.8967 3.8348 172.2859 -2.0919 -63.407 122.2151 59.6891 -114.6887 44.0431 -76.474 162.3531 -57.868 -178.3852 60.4419 178.772 58.2549 -62.918 174.1062 -6.3701 -61.6124 117.9113 59.5633 -120.9131 63.7834 -55.5049 -174.8725 -53.9397 -173.2279 67.4044 -175.1768 65.535 -53.8327 179.896 58.8684 -59.5626 -59.2383 179.7341 61.3031 62.4995 -58.5282 -176.9591 -178.1326 2.3664 3.6209 -175.8801 31.9026 -148.1209 -149.9859 29.9906 -0.7577 179.204 -179.9735 -0.0118 -174.765 -55.1257 66.1815 4.5948 124.2342 -114.4586 178.6354 -0.4342 -0.6514 -179.721 -0.0088 179.9814 -179.9716 0.0186 -3.5308 175.5647 118.2073 -62.6972 -120.8373 58.2582 59.5248 -60.7347 179.702 -58.884 -179.1435 61.2932 -179.8763 59.8642 -59.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 116 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00158 0.00300 0.00347 0.00395 0.00463 0.00504 0.00644 0.01004 0.01044 0.01366 0.01396 0.01568 0.01758 0.01864 0.01994 0.02082 0.02136 0.02213 0.02342 0.02829 0.03168 0.03243 0.03499 0.03636 0.03766 0.03973 0.04058 0.04420 0.04524 0.04926 0.05261 0.05285 0.05366 0.05438 0.05514 0.05621 0.05710 0.05758 0.05777 0.05860 0.06070 0.06143 0.06323 0.06455 0.06583 0.06791 0.06990 0.07676 0.07880 0.08001 0.08167 0.08593 0.09121 0.10628 0.10675 0.13354 0.13734 0.14491 0.15281 0.15672 0.15877 0.15949 0.15971 0.16005 0.16022 0.16080 0.16133 0.16214 0.17019 0.17338 0.17656 0.18206 0.19289 0.20024 0.20649 0.22576 0.23236 0.24182 0.24434 0.24825 0.24950 0.25121 0.25172 0.25455 0.25963 0.26344 0.26529 0.28006 0.28387 0.28887 0.29713 0.30289 0.30509 0.30704 0.31043 0.32107 0.32529 0.32727 0.33217 0.33462 0.33700 0.33783 0.33854 0.34025 0.34080 0.34144 0.34172 0.34176 0.34215 0.34256 0.34261 0.34285 0.34332 0.34429 0.34575 0.34886 0.35833 0.35886 0.35987 0.36515 0.38526 0.39420 0.40564 0.42478 0.44319 0.45063 0.46661 0.46884 0.49311 0.50044 0.51861 0.55157 0.55911 0.56550 0.63312 0.95202 1.00226 -2.75542477e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.34806 3.36104 3.32622 3.27191 2.29119 2.51117 2.54757 1.83912 2.30191 2.84605 2.71334 2.67272 2.45042 2.61943 2.91749 2.87386 1.93099 1.93220 2.92950 2.94434 2.06185 2.86370 3.02486 2.06770 2.89349 2.90456 2.07412 2.94515 2.14580 2.56589 2.79797 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3.12200 -0.02349 3.11552 3.10837 -0.03582 -0.13368 3.04196 1.96073 -1.14683 -2.11454 1.06109 1.03016 -1.10783 3.10570 -0.96914 -3.10713 1.10641 3.08216 0.94418 -1.12548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000058 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.076210e-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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 17 18 18 18 21 21 21 22 23 23 23 24 24 25 26 27 27 27 16 20 20 26 13 14 19 38 19 10 13 15 20 22 23 24 43 48 11 12 28 13 14 29 16 17 30 18 31 16 19 32 33 34 35 36 37 22 24 25 26 25 27 39 40 41 42 44 45 46 47 1.7717 1.7786 1.7602 1.7314 1.2124 1.3289 1.3481 0.9732 1.2181 1.5061 1.4358 1.4143 1.2967 1.3861 1.5439 1.5208 1.0218 1.0225 1.5502 1.5581 1.0911 1.5154 1.6007 1.0942 1.5312 1.537 1.0976 1.5585 1.1355 1.3578 1.4806 1.0932 1.0942 1.0934 1.0995 1.0964 1.0984 1.4611 1.511 1.3393 1.372 1.5014 1.528 1.0936 1.0903 1.0921 1.0829 1.0804 1.0934 1.0936 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 20 19 10 10 13 20 23 23 23 24 24 43 7 7 7 11 11 12 10 10 10 13 13 14 10 10 10 16 16 17 3 3 7 4 4 4 11 11 18 7 7 16 1 1 12 12 12 12 32 32 33 14 14 14 35 35 36 5 5 6 1 1 2 22 22 24 8 8 21 9 9 9 25 25 27 9 9 9 21 21 40 21 21 23 2 2 22 23 23 23 45 45 46 1 2 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 20 26 38 13 15 15 22 24 43 48 43 48 48 11 12 28 12 28 28 13 14 29 14 29 29 16 17 30 17 30 30 7 11 11 11 18 31 18 31 31 16 19 19 12 15 15 32 33 34 33 34 34 35 36 37 36 37 37 6 15 15 2 8 8 24 25 25 21 26 26 25 27 39 27 39 39 21 40 41 40 41 41 23 42 42 22 44 44 45 46 47 46 47 47 101.2612 88.771 106.7287 90.732 108.9879 121.6753 111.4654 109.0735 109.5409 111.0301 109.8148 111.2568 106.0802 89.1614 105.6423 110.4411 123.6314 110.895 113.5192 86.1614 113.7301 116.4282 114.8326 111.6952 111.7826 102.0052 116.4783 108.3994 113.4983 108.6493 107.5007 129.731 136.9875 93.2275 112.7186 114.0551 115.5851 107.0949 101.4401 104.7792 111.1286 120.7263 128.1284 120.5533 127.5191 111.9271 111.5996 110.0375 110.6373 108.4494 108.0376 107.9695 113.6914 108.719 110.3115 108.2703 108.3695 107.2675 122.811 111.8585 125.316 119.9979 125.4965 114.5056 118.7612 129.6571 111.5652 117.0417 115.0687 127.8874 101.5366 111.1138 106.5365 114.8911 112.4527 109.7532 102.8783 108.7836 109.2621 113.7338 113.5665 108.3659 113.6037 126.1371 120.2266 110.174 120.7216 129.1042 111.2905 111.1928 108.6164 109.6016 108.1254 107.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 26 26 20 20 38 38 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 20 20 24 24 24 43 43 43 48 48 48 23 23 23 43 43 43 48 48 48 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 10 10 14 14 29 29 10 10 10 13 13 13 29 29 29 10 10 17 17 30 30 10 10 10 16 16 16 30 30 30 4 4 4 11 11 11 31 31 31 7 7 19 19 7 7 16 16 24 24 25 25 22 22 22 25 25 25 22 22 24 24 8 8 21 21 9 9 27 27 39 39 9 9 9 25 25 25 39 39 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 16 16 20 20 20 20 26 26 19 19 10 10 10 10 10 10 13 13 13 13 15 15 15 15 20 20 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 25 25 27 27 27 27 27 27 27 27 12 15 2 8 1 8 22 44 6 15 11 12 28 11 12 28 3 11 3 11 16 19 16 19 1 2 21 26 25 27 39 25 27 39 25 27 39 21 40 41 21 40 41 21 40 41 13 14 29 13 14 29 13 14 29 16 17 30 16 17 30 16 17 30 3 7 3 7 3 7 4 18 31 4 18 31 4 18 31 1 15 1 15 1 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 1 12 5 6 5 6 8 26 8 26 9 40 41 9 40 41 23 42 23 42 2 44 2 44 21 42 21 42 21 42 45 46 47 45 46 47 45 46 117.6206 -62.0889 160.5109 -19.5791 179.7813 -0.1381 0.8153 -179.0507 0.6349 179.3191 -6.4555 118.3724 -118.4927 -130.4948 -5.667 117.468 -171.0407 6.6143 -58.0717 119.5833 4.1301 -174.5014 -99.0602 82.3084 179.5049 -0.5808 -178.2448 1.2608 11.3534 -111.283 129.2073 -108.866 128.4976 8.9879 134.3042 11.6679 -107.8419 -10.9795 -131.9008 109.9743 109.0712 -11.8501 -129.975 -133.7947 105.284 -12.8409 6.1285 -109.3576 118.4864 -102.18 142.3339 10.1779 117.7381 2.252 -129.904 4.8866 -119.2612 119.4233 104.5581 -19.5897 -140.9052 -116.271 119.5811 -1.7344 170.917 -6.439 -74.6659 107.9781 53.9556 -123.4004 38.5369 -87.6976 162.7584 -58.5195 175.246 65.702 172.9026 46.6681 -62.8759 177.5056 -2.7429 -56.3727 123.3789 63.1532 -117.0953 62.8213 -57.6227 -176.8492 -55.21 -175.654 65.1195 -175.3891 64.1669 -55.0596 176.0342 55.3599 -62.0023 -58.5317 -179.206 63.4319 48.6707 -72.0036 170.6343 178.9884 -0.7418 -2.5072 177.7625 7.3281 -174.0271 -171.049 7.5958 -3.1565 177.411 175.2267 -4.2058 -175.0041 -57.5304 67.0315 6.3343 123.808 -111.6301 -177.5117 0.4016 0.9643 178.8776 -1.3457 178.5059 178.0963 -2.0521 -7.6592 174.2911 112.3412 -65.7084 -121.1545 60.7959 59.0236 -63.474 177.9437 -55.5278 -178.0253 63.3923 176.5947 54.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.34029999999973 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;3;4;5;6;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2304,3.2739,.0703;2.4874,3.1812,1.422;-1.6605,-1.9566,-1.4664;-4.9405,-1.8465,.1046;-1.8349,.7739,-3.2866;.1848,1.6102,-2.6146;-2.4266,.1505,-.7346;1.4545,1.192,.1342;3.0074,-2.8006,-.4304;-2.9062,.285,.656;-2.7083,-1.2604,.7581;-2.0251,1.4065,1.2456;-2.1847,-1.1879,-.6924;-3.8578,-2.2151,.9602;-1.5249,1.1291,-1.0347;-1.2681,1.9053,.0269;-1.1367,.9646,2.3968;-4.3428,-2.2006,2.4062;-.9421,1.2088,-2.3701;1.2597,2.4276,.5072;3.1449,-.5457,.333;2.6871,.7878,.6086;4.32,-2.5593,.2033;2.2979,-1.5049,-.4451;4.2861,-1.1462,.6864;3.3936,1.7282,1.3289;5.4663,-2.801,-.7734;-3.9644,.5833,.6698;-1.8865,-1.5359,1.435;-2.6816,2.2115,1.6027;-3.5531,-3.2335,.6936;-.3987,.2197,2.0811;-1.7416,.5082,3.188;-.6002,1.8103,2.8385;-3.5408,-2.4802,3.0963;-5.18,-2.8937,2.5394;-4.7055,-1.2053,2.6863;-1.4753,.8135,-4.1985;4.4324,-3.2313,1.0625;1.3061,-1.6222,.0062;2.1744,-1.1691,-1.4805;5.0846,-.6951,1.2586;2.4785,-3.4575,.1441;4.3657,1.6508,1.7957;5.3971,-2.1475,-1.6509;5.4629,-3.8382,-1.1259;6.4332,-2.6137,-.2931;2.9569,-3.3993,-1.2423; 0.000000 3.036795 0.000000 5.636024 7.207282 0.000000 6.957350 9.065705 3.638484 0.000000 4.482544 6.829955 3.286210 5.292588 0.000000 3.185746 4.905522 4.176788 6.753630 2.286956 0.000000 3.902151 6.163072 2.358455 3.318427 2.692850 3.533346 0.000000 2.679044 2.585001 4.709440 7.080211 4.764119 3.056621 4.111262 0.000000 6.901710 6.283607 4.855401 8.022820 6.662042 5.673884 6.191113 4.321010 0.000000 4.054192 6.169737 3.328832 2.997618 4.114706 4.691190 1.477117 4.484488 6.758096 0.000000 5.212766 6.867596 2.555578 2.398602 4.610944 5.290130 2.073197 4.871593 6.037713 1.561362 0.000000 2.844198 4.852147 4.335703 4.514803 4.580087 4.452673 2.379061 3.659076 6.770135 1.543285 2.795849 0.000000 4.930381 6.737080 1.210273 2.943365 3.271222 4.139897 1.360739 4.426169 5.443101 2.123247 1.543815 3.242257 0.000000 6.639207 8.342354 3.283799 1.428341 5.573289 6.614736 3.242953 6.364836 7.029050 2.692319 1.507862 4.068935 2.566221 0.000000 2.738051 5.132742 3.118701 4.671030 2.300722 2.377102 1.364104 3.201110 6.029052 2.340718 3.213141 2.350940 2.433309 4.539353 0.000000 1.718072 4.204522 4.159110 5.250577 3.546916 3.029113 2.236365 2.816533 6.374521 2.388412 3.553940 1.518908 3.305364 4.955330 1.339936 0.000000 3.401007 4.358630 4.871559 5.255983 5.729301 5.222767 3.483140 3.447519 6.272428 2.573591 3.178976 1.519800 3.908288 4.424782 3.457304 2.553157 0.000000 7.234529 8.751232 4.717128 2.404162 6.895302 7.760785 4.366248 7.090868 7.901376 3.362325 2.504356 4.441835 3.909511 1.525238 5.555831 5.654491 4.505292 0.000000 3.275165 5.480133 3.369351 5.607691 1.351370 1.220986 2.449204 3.466337 5.952838 3.724027 4.359134 3.779585 3.178506 5.596007 1.459212 2.517339 4.777116 6.782463 0.000000 1.768475 1.706464 5.625289 7.541386 5.167610 3.401351 4.507334 1.305291 5.591746 4.686961 5.423036 3.518208 5.135637 6.924498 3.437667 2.625502 3.384330 7.510955 3.822598 0.000000 5.104019 3.938021 5.321687 8.192554 6.296130 4.700898 5.715424 2.432401 2.384588 6.116388 5.911976 5.601145 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2.63209 2.64527 2.64981 2.66189 2.67128 2.67777 2.68082 2.69881 2.71015 2.71380 2.72562 2.72821 2.73020 2.73927 2.74300 2.76801 2.77042 2.77929 2.78258 2.79903 2.80775 2.82027 2.82217 2.83695 2.84072 2.84946 2.86013 2.87780 2.88734 2.88824 2.89857 2.90496 2.92560 2.94027 2.94983 2.96063 2.97066 2.99110 3.00637 3.04387 3.06358 3.09346 3.10269 3.16626 3.20672 3.20865 3.21255 3.22787 3.23915 3.24308 3.28574 3.31205 3.33219 3.35457 3.38244 3.40405 3.42045 3.42959 3.43123 3.44352 3.46348 3.46640 3.47919 3.48439 3.51944 3.52291 3.54211 3.86825 3.93345 3.95014 3.96387 4.04440 4.09138 4.12641 4.14688 4.19418 4.21894 4.23699 4.27260 4.29306 4.32861 4.39778 4.43370 4.45015 4.53616 4.55715 4.60180 4.62501 4.62967 4.67907 4.70387 4.72358 4.80626 4.95604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S O O O O N N N 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 0.207793 0.296484 -0.521596 -0.809330 -0.488209 -0.506326 -0.518413 -0.460186 -0.511191 0.080404 -0.198669 -0.100918 0.548950 0.283264 0.262171 -0.160702 -0.320273 -0.326438 0.568151 -0.072298 0.088878 0.282420 0.006026 -0.111885 -0.114757 -0.340329 -0.335417 0.100351 0.100324 0.130659 -0.047031 0.118721 0.119112 0.118870 0.056673 0.068535 0.072789 0.348317 0.181246 0.191835 0.193399 0.145587 0.379549 0.174439 0.143768 0.146702 0.156290 0.372261 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 33.8867 -3.7148 5.4743 34.5265 -182.2341 -153.3141 -163.9529 -76.1241 -7.5796 -7.9439 -15.7337 13.1863 2.5474 -76.1241 -7.5796 -7.9439 696.2092 -216.8100 -111.8045 188.9632 2.8471 27.1617 -0.5646 -41.3242 13.5092 1.5180 -9469.5042 -4431.1252 -1573.8873 -1651.5235 65.4472 -881.3993 -75.0734 277.6096 -130.6641 -2010.6854 -1837.8582 -1091.8438 -63.3207 126.9020 -229.2745 0 -1960.0148861 2.461E-9 4.697E-6 -11.6976229,9.8036629,1.8939599,-56.5964203,-5.6352677,-5.9060927 C01 [X(C18H21N3O4S2)] 13.3320691 -1.4614989 2.1537749 -0.000003520 0.000000904 -0.000009693 -0.000004206 0.000003130 -0.000013517 -0.000000144 -0.000005675 0.000005065 0.000000715 -0.000007402 0.000008529 -0.000004927 -0.000010687 -0.000002363 -0.000005599 -0.000006577 -0.000007882 -0.000001897 -0.000005733 0.000000671 -0.000001611 0.000002326 -0.000006104 0.000002649 0.000003684 0.000003161 -0.000000517 -0.000002876 0.000001243 0.000001114 -0.000002219 0.000005119 -0.000000863 0.000000267 -0.000002382 -0.000000116 -0.000004738 0.000003954 0.000002108 -0.000003975 0.000008974 -0.000003047 -0.000004820 -0.000003180 -0.000002537 -0.000001425 -0.000004940 0.000000977 0.000004490 -0.000001741 0.000003641 -0.000000796 0.000009939 -0.000004630 -0.000007346 -0.000004745 -0.000002907 0.000002126 -0.000009349 -0.000000061 0.000003522 -0.000003440 -0.000001499 0.000003275 -0.000006843 0.000001810 0.000004031 0.000000807 0.000001299 0.000002919 0.000000509 0.000000245 0.000004126 -0.000003228 -0.000002800 0.000003956 -0.000010634 0.000001056 0.000000538 0.000002144 -0.000000852 -0.000004281 0.000001871 0.000002446 0.000000768 0.000005363 -0.000001399 0.000000216 -0.000003727 0.000002979 -0.000004094 0.000011239 0.000001548 0.000004793 -0.000000600 0.000002156 0.000005462 0.000000303 0.000000621 0.000006443 -0.000004466 0.000004877 0.000001949 0.000010399 0.000004274 -0.000001944 0.000012523 0.000002944 -0.000000141 0.000007568 -0.000005993 -0.000012176 -0.000003614 0.000003049 0.000006734 0.000001348 0.000002198 0.000004895 0.000000916 0.000000512 -0.000000090 0.000001348 -0.000000533 0.000004627 -0.000005669 0.000004018 0.000006272 0.000004257 -0.000002973 0.000004769 -0.000011911 -0.000000113 -0.000002226 0.000001820 0.000002263 0.000000553 0.000005130 0.000000440 0.000000805 0.000000315 0.000002803 0.000001641 0.000005513 386.34029999999973 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;3;4;5;6;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2366,3.2087,.8278;2.7911,3.4976,.4512;-1.1582,-1.8825,-1.2427;-4.8807,-1.7916,-.38;-1.0686,.8144,-3.1062;.293,2.3366,-2.1522;-2.3082,.1726,-.7833;1.6195,1.2009,.6112;3.1621,-2.8037,.5088;-3.0023,.1811,.5532;-2.7263,-1.3391,.6806;-2.2703,1.265,1.3999;-1.9148,-1.1948,-.591;-4.0381,-2.2458,.5417;-1.3593,1.2209,-.8157;-1.2916,1.8569,.382;-1.593,.7828,2.6927;-4.6607,-2.3717,1.9649;-.6116,1.5264,-2.0566;1.3712,2.4734,.6329;3.3827,-.4486,.3509;2.9713,.9509,.4334;4.5953,-2.4714,.0409;2.3387,-1.5254,.5343;4.5899,-.9712,.0992;3.7625,2.0683,.3458;4.8735,-3.0604,-1.3413;-4.0689,.3737,.4275;-2.1039,-1.652,1.5244;-2.9984,2.038,1.6773;-3.5855,-3.266,.3322;-.7941,.0659,2.4852;-2.3287,.3023,3.3447;-1.1586,1.6254,3.2376;-3.9802,-2.8125,2.7074;-5.5561,-3.0015,1.9027;-4.9801,-1.3862,2.3299;-.5369,1.0792,-3.8771;5.2733,-2.9155,.7752;1.8105,-1.4669,1.4864;1.5987,-1.5574,-.2683;5.5004,-.4152,-.0868;3.1943,-3.2137,1.4443;4.8346,2.1368,.2304;4.1692,-2.6778,-2.085;4.829,-4.1529,-1.3218;5.8819,-2.7708,-1.6474;2.7333,-3.5089,-.0947; 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 0 386.34029999999973 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;3;4;5;6;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2366,3.2087,.8278;2.7911,3.4976,.4512;-1.1582,-1.8825,-1.2427;-4.8807,-1.7916,-.38;-1.0686,.8144,-3.1062;.293,2.3366,-2.1522;-2.3082,.1726,-.7833;1.6195,1.2009,.6112;3.1621,-2.8037,.5088;-3.0023,.1811,.5532;-2.7263,-1.3391,.6806;-2.2703,1.265,1.3999;-1.9148,-1.1948,-.591;-4.0381,-2.2458,.5417;-1.3593,1.2209,-.8157;-1.2916,1.8569,.382;-1.593,.7828,2.6927;-4.6607,-2.3717,1.9649;-.6116,1.5264,-2.0566;1.3712,2.4734,.6329;3.3827,-.4486,.3509;2.9713,.9509,.4334;4.5953,-2.4714,.0409;2.3387,-1.5254,.5343;4.5899,-.9712,.0992;3.7625,2.0683,.3458;4.8735,-3.0604,-1.3413;-4.0689,.3737,.4275;-2.1039,-1.652,1.5244;-2.9984,2.038,1.6773;-3.5855,-3.266,.3322;-.7941,.0659,2.4852;-2.3287,.3023,3.3447;-1.1586,1.6254,3.2376;-3.9802,-2.8125,2.7074;-5.5561,-3.0015,1.9027;-4.9801,-1.3862,2.3299;-.5369,1.0792,-3.8771;5.2733,-2.9155,.7752;1.8105,-1.4669,1.4864;1.5987,-1.5574,-.2683;5.5004,-.4152,-.0868;3.1943,-3.2137,1.4443;4.8346,2.1368,.2304;4.1692,-2.6778,-2.085;4.829,-4.1529,-1.3218;5.8819,-2.7708,-1.6474;2.7333,-3.5089,-.0947; 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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 17 18 18 18 21 21 21 22 23 23 23 24 24 25 26 27 27 27 16 20 20 26 13 14 19 38 19 10 13 15 20 22 23 24 43 48 11 12 28 13 14 29 16 17 30 18 31 16 19 32 33 34 35 36 37 22 24 25 26 25 27 39 40 41 42 44 45 46 47 1.7717 1.7786 1.7602 1.7314 1.2124 1.3289 1.3481 0.9732 1.2181 1.5061 1.4358 1.4143 1.2967 1.3861 1.5439 1.5208 1.0218 1.0225 1.5502 1.5581 1.0911 1.5154 1.6007 1.0942 1.5312 1.537 1.0976 1.5585 1.1355 1.3578 1.4806 1.0932 1.0942 1.0934 1.0995 1.0964 1.0984 1.4611 1.511 1.3393 1.372 1.5014 1.528 1.0936 1.0903 1.0921 1.0829 1.0804 1.0934 1.0936 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 20 19 10 10 13 20 23 23 23 24 24 43 7 7 7 11 11 12 10 10 10 13 13 14 10 10 10 16 16 17 3 3 7 4 4 4 11 11 18 7 7 16 1 1 12 12 12 12 32 32 33 14 14 14 35 35 36 5 5 6 1 1 2 22 22 24 8 8 21 9 9 9 25 25 27 9 9 9 21 21 40 21 21 23 2 2 22 23 23 23 45 45 46 1 2 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 20 26 38 13 15 15 22 24 43 48 43 48 48 11 12 28 12 28 28 13 14 29 14 29 29 16 17 30 17 30 30 7 11 11 11 18 31 18 31 31 16 19 19 12 15 15 32 33 34 33 34 34 35 36 37 36 37 37 6 15 15 2 8 8 24 25 25 21 26 26 25 27 39 27 39 39 21 40 41 40 41 41 23 42 42 22 44 44 45 46 47 46 47 47 101.2612 88.771 106.7287 90.732 108.9879 121.6753 111.4654 109.0735 109.5409 111.0301 109.8148 111.2568 106.0802 89.1614 105.6423 110.4411 123.6314 110.895 113.5192 86.1614 113.7301 116.4282 114.8326 111.6952 111.7826 102.0052 116.4783 108.3994 113.4983 108.6493 107.5007 129.731 136.9875 93.2275 112.7186 114.0551 115.5851 107.0949 101.4401 104.7792 111.1286 120.7263 128.1284 120.5533 127.5191 111.9271 111.5996 110.0375 110.6373 108.4494 108.0376 107.9695 113.6914 108.719 110.3115 108.2703 108.3695 107.2675 122.811 111.8585 125.316 119.9979 125.4965 114.5056 118.7612 129.6571 111.5652 117.0417 115.0687 127.8874 101.5366 111.1138 106.5365 114.8911 112.4527 109.7532 102.8783 108.7836 109.2621 113.7338 113.5665 108.3659 113.6037 126.1371 120.2266 110.174 120.7216 129.1042 111.2905 111.1928 108.6164 109.6016 108.1254 107.8979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 16 16 26 26 20 20 38 38 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 20 20 24 24 24 43 43 43 48 48 48 23 23 23 43 43 43 48 48 48 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 10 10 14 14 29 29 10 10 10 13 13 13 29 29 29 10 10 17 17 30 30 10 10 10 16 16 16 30 30 30 4 4 4 11 11 11 31 31 31 7 7 19 19 7 7 16 16 24 24 25 25 22 22 22 25 25 25 22 22 24 24 8 8 21 21 9 9 27 27 39 39 9 9 9 25 25 25 39 39 39 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 16 16 20 20 20 20 26 26 19 19 10 10 10 10 10 10 13 13 13 13 15 15 15 15 20 20 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 12 15 2 8 1 8 22 44 6 15 11 12 28 11 12 28 3 11 3 11 16 19 16 19 1 2 21 26 25 27 39 25 27 39 25 27 39 21 40 41 21 40 41 21 40 41 13 14 29 13 14 29 13 14 29 16 17 30 16 17 30 16 17 30 3 7 3 7 3 7 4 18 31 4 18 31 4 18 31 1 15 1 15 1 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 1 12 5 6 5 6 8 26 8 26 9 40 41 9 40 41 23 42 23 42 2 44 2 44 21 42 21 42 21 42 45 46 47 45 46 47 45 46 47 117.6206 -62.0889 160.5109 -19.5791 179.7813 -0.1381 0.8153 -179.0507 0.6349 179.3191 -6.4555 118.3724 -118.4927 -130.4948 -5.667 117.468 -171.0407 6.6143 -58.0717 119.5833 4.1301 -174.5014 -99.0602 82.3084 179.5049 -0.5808 -178.2448 1.2608 11.3534 -111.283 129.2073 -108.866 128.4976 8.9879 134.3042 11.6679 -107.8419 -10.9795 -131.9008 109.9743 109.0712 -11.8501 -129.975 -133.7947 105.284 -12.8409 6.1285 -109.3576 118.4864 -102.18 142.3339 10.1779 117.7381 2.252 -129.904 4.8866 -119.2612 119.4233 104.5581 -19.5897 -140.9052 -116.271 119.5811 -1.7344 170.917 -6.439 -74.6659 107.9781 53.9556 -123.4004 38.5369 -87.6976 162.7584 -58.5195 175.246 65.702 172.9026 46.6681 -62.8759 177.5056 -2.7429 -56.3727 123.3789 63.1532 -117.0953 62.8213 -57.6227 -176.8492 -55.21 -175.654 65.1195 -175.3891 64.1669 -55.0596 176.0342 55.3599 -62.0023 -58.5317 -179.206 63.4319 48.6707 -72.0036 170.6343 178.9884 -0.7418 -2.5072 177.7625 7.3281 -174.0271 -171.049 7.5958 -3.1565 177.411 175.2267 -4.2058 -175.0041 -57.5304 67.0315 6.3343 123.808 -111.6301 -177.5117 0.4016 0.9643 178.8776 -1.3457 178.5059 178.0963 -2.0521 -7.6592 174.2911 112.3412 -65.7084 -121.1545 60.7959 59.0236 -63.474 177.9437 -55.5278 -178.0253 63.3923 176.5947 54.0972 -64.4852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00144 0.00245 0.00290 0.00296 0.00319 0.00375 0.00565 0.00624 0.00818 0.01137 0.01219 0.01303 0.01407 0.01429 0.01498 0.01845 0.01900 0.02176 0.02432 0.02783 0.03146 0.03185 0.03402 0.03559 0.03745 0.03828 0.03948 0.04024 0.04166 0.04290 0.04329 0.04336 0.04468 0.04489 0.04511 0.04536 0.04601 0.04667 0.04739 0.04923 0.05081 0.05239 0.05380 0.05657 0.06013 0.06034 0.06389 0.06572 0.06932 0.07320 0.07585 0.08066 0.08449 0.08661 0.09579 0.09820 0.10657 0.10885 0.11100 0.11611 0.11922 0.12166 0.12669 0.12890 0.13349 0.13951 0.14623 0.14743 0.14952 0.15086 0.15459 0.15644 0.15995 0.16478 0.17489 0.17800 0.18008 0.18372 0.18805 0.19315 0.19792 0.19822 0.20040 0.20623 0.21489 0.22032 0.22044 0.22629 0.22717 0.23309 0.23563 0.24344 0.24703 0.25158 0.25752 0.25800 0.26805 0.28551 0.28611 0.29077 0.29114 0.29209 0.30082 0.31608 0.32682 0.32810 0.33006 0.33782 0.33913 0.33955 0.34146 0.34150 0.34217 0.34330 0.34437 0.34448 0.34758 0.34932 0.35042 0.35248 0.36348 0.37111 0.37206 0.37773 0.38054 0.42778 0.43616 0.43992 0.44649 0.47331 0.48682 0.50982 0.53167 0.56045 0.56990 0.84130 0.84840 Angle between quadratic step and forces= 76.34 degrees. 1 2 0.00000846 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 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 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 3.34806 3.36104 3.32622 3.27191 2.29119 2.51117 2.54757 1.83912 2.30191 2.84605 2.71334 2.67272 2.45042 2.61943 2.91749 2.87386 1.93099 1.93220 2.92950 2.94434 2.06185 2.86370 3.02486 2.06770 2.89349 2.90456 2.07412 2.94515 2.14580 2.56589 2.79797 2.06590 2.06774 2.06629 2.07775 2.07187 2.07577 2.76099 2.85536 2.53097 2.59267 2.83716 2.88754 2.06667 2.06036 2.06380 2.04642 2.04165 2.06627 2.06656 2.06524 1.76734 1.54935 1.86277 1.58357 1.90220 2.12363 1.94544 1.90369 1.91185 1.93784 1.91663 1.94180 1.85145 1.55616 1.84381 1.92756 2.15778 1.93548 1.98128 1.50380 1.98496 2.03206 2.00421 1.94945 1.95097 1.78033 2.03293 1.89193 1.98092 1.89629 1.87624 2.26423 2.39088 1.62713 1.96731 1.99064 2.01734 1.86916 1.77046 1.82874 1.93956 2.10707 2.23626 2.10405 2.22563 1.95350 1.94778 1.92052 1.93099 1.89280 1.88561 1.88442 1.98429 1.89750 1.92530 1.88967 1.89140 1.87217 2.14346 1.95230 2.18718 2.09436 2.19033 1.99850 2.07277 2.26294 1.94718 2.04276 2.00833 2.23206 1.77215 1.93930 1.85941 2.00523 1.96267 1.91555 1.79556 1.89863 1.90698 1.98503 1.98211 1.89134 1.98276 2.20151 2.09835 1.92290 2.10699 2.25329 1.94239 1.94068 1.89571 1.91291 1.88714 1.88317 2.05287 -1.08365 2.80144 -0.34172 3.13778 -0.00241 0.01423 -3.12502 0.01108 3.12971 -0.11267 2.06599 -2.06809 -2.27756 -0.09891 2.05020 -2.98522 0.11544 -1.01354 2.08712 0.07208 -3.04562 -1.72893 1.43655 3.13295 -0.01014 -3.11096 0.02201 0.19815 -1.94225 2.25509 -1.90007 2.24271 0.15687 2.34405 0.20364 -1.88220 -0.19163 -2.30210 1.91941 1.90365 -0.20682 -2.26849 -2.33516 1.83755 -0.22412 0.10696 -1.90865 2.06798 -1.78338 2.48420 0.17764 2.05492 0.03931 -2.26725 0.08529 -2.08150 2.08433 1.82488 -0.34191 -2.45926 -2.02931 2.08708 -0.03027 2.98306 -0.11238 -1.30317 1.88457 0.94170 -2.15374 0.67260 -1.53061 2.84067 -1.02136 3.05862 1.14672 3.01772 0.81451 -1.09739 3.09806 -0.04787 -0.98389 2.15337 1.10223 -2.04370 1.09644 -1.00571 -3.08660 -0.96360 -3.06574 1.13655 -3.06112 1.11992 -0.96097 3.07238 0.96621 -1.08214 -1.02157 -3.12773 1.10710 0.84946 -1.25670 2.97813 3.12394 -0.01295 -0.04376 3.10254 0.12790 -3.03735 -2.98537 0.13257 -0.05509 3.09641 3.05828 -0.07341 -3.05440 -1.00409 1.16992 0.11055 2.16086 -1.94831 -3.09816 0.00701 0.01683 3.12200 -0.02349 3.11552 3.10837 -0.03582 -0.13368 3.04195 1.96072 -1.14683 -2.11455 1.06109 1.03016 -1.10783 3.10570 -0.96914 -3.10713 1.10640 3.08216 0.94417 -1.12548 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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3.34806 3.36104 3.32622 3.27191 2.29120 2.51117 2.54757 1.83912 2.30191 2.84605 2.71334 2.67272 2.45042 2.61943 2.91749 2.87386 1.93099 1.93220 2.92950 2.94434 2.06185 2.86370 3.02486 2.06770 2.89349 2.90456 2.07412 2.94515 2.14580 2.56589 2.79797 2.06590 2.06774 2.06629 2.07775 2.07187 2.07577 2.76099 2.85536 2.53097 2.59267 2.83716 2.88754 2.06667 2.06036 2.06380 2.04642 2.04165 2.06627 2.06656 2.06524 1.76734 1.54935 1.86277 1.58357 1.90220 2.12364 1.94544 1.90369 1.91185 1.93784 1.91663 1.94180 1.85145 1.55616 1.84381 1.92756 2.15778 1.93548 1.98128 1.50380 1.98496 2.03206 2.00421 1.94945 1.95097 1.78033 2.03293 1.89193 1.98092 1.89629 1.87624 2.26423 2.39088 1.62713 1.96731 1.99064 2.01734 1.86916 1.77046 1.82874 1.93956 2.10707 2.23626 2.10405 2.22563 1.95350 1.94778 1.92052 1.93099 1.89280 1.88561 1.88442 1.98429 1.89750 1.92530 1.88967 1.89141 1.87217 2.14346 1.95230 2.18718 2.09436 2.19033 1.99850 2.07277 2.26294 1.94718 2.04276 2.00833 2.23206 1.77215 1.93930 1.85941 2.00523 1.96267 1.91555 1.79556 1.89863 1.90698 1.98503 1.98211 1.89134 1.98276 2.20151 2.09835 1.92290 2.10699 2.25329 1.94239 1.94068 1.89571 1.91291 1.88714 1.88317 2.05287 -1.08365 2.80145 -0.34171 3.13778 -0.00241 0.01423 -3.12502 0.01108 3.12971 -0.11267 2.06599 -2.06809 -2.27757 -0.09891 2.05020 -2.98522 0.11544 -1.01354 2.08712 0.07208 -3.04562 -1.72893 1.43655 3.13295 -0.01014 -3.11096 0.02201 0.19815 -1.94226 2.25509 -1.90008 2.24270 0.15686 2.34405 0.20364 -1.88220 -0.19162 -2.30210 1.91942 1.90366 -0.20682 -2.26849 -2.33515 1.83756 -0.22411 0.10696 -1.90865 2.06798 -1.78338 2.48420 0.17764 2.05492 0.03931 -2.26725 0.08529 -2.08150 2.08433 1.82489 -0.34190 -2.45926 -2.02931 2.08709 -0.03027 2.98306 -0.11238 -1.30317 1.88457 0.94170 -2.15374 0.67260 -1.53061 2.84067 -1.02136 3.05862 1.14672 3.01772 0.81451 -1.09739 3.09806 -0.04787 -0.98389 2.15337 1.10223 -2.04370 1.09644 -1.00571 -3.08660 -0.96360 -3.06574 1.13655 -3.06112 1.11992 -0.96097 3.07238 0.96621 -1.08214 -1.02157 -3.12773 1.10710 0.84946 -1.25670 2.97813 3.12394 -0.01295 -0.04376 3.10254 0.12790 -3.03735 -2.98537 0.13257 -0.05509 3.09640 3.05828 -0.07341 -3.05440 -1.00410 1.16992 0.11055 2.16085 -1.94832 -3.09816 0.00701 0.01683 3.12200 -0.02349 3.11552 3.10837 -0.03582 -0.13368 3.04196 1.96073 -1.14683 -2.11454 1.06109 1.03016 -1.10783 3.10570 -0.96914 -3.10713 1.10640 3.08216 0.94418 -1.12548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000042 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.556225e-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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 17 18 18 18 21 21 21 22 23 23 23 24 24 25 26 27 27 27 16 20 20 26 13 14 19 38 19 10 13 15 20 22 23 24 43 48 11 12 28 13 14 29 16 17 30 18 31 16 19 32 33 34 35 36 37 22 24 25 26 25 27 39 40 41 42 44 45 46 47 1.7717 1.7786 1.7602 1.7314 1.2124 1.3289 1.3481 0.9732 1.2181 1.5061 1.4358 1.4143 1.2967 1.3861 1.5439 1.5208 1.0218 1.0225 1.5502 1.5581 1.0911 1.5154 1.6007 1.0942 1.5312 1.537 1.0976 1.5585 1.1355 1.3578 1.4806 1.0932 1.0942 1.0934 1.0995 1.0964 1.0984 1.4611 1.511 1.3393 1.372 1.5014 1.528 1.0936 1.0903 1.0921 1.0829 1.0804 1.0934 1.0936 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 20 19 10 10 13 20 23 23 23 24 24 43 7 7 7 11 11 12 10 10 10 13 13 14 10 10 10 16 16 17 3 3 7 4 4 4 11 11 18 7 7 16 1 1 12 12 12 12 32 32 33 14 14 14 35 35 36 5 5 6 1 1 2 22 22 24 8 8 21 9 9 9 25 25 27 9 9 9 21 21 40 21 21 23 2 2 22 23 23 23 45 45 46 1 2 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 20 26 38 13 15 15 22 24 43 48 43 48 48 11 12 28 12 28 28 13 14 29 14 29 29 16 17 30 17 30 30 7 11 11 11 18 31 18 31 31 16 19 19 12 15 15 32 33 34 33 34 34 35 36 37 36 37 37 6 15 15 2 8 8 24 25 25 21 26 26 25 27 39 27 39 39 21 40 41 40 41 41 23 42 42 22 44 44 45 46 47 46 47 47 101.2612 88.771 106.7287 90.732 108.9879 121.6753 111.4654 109.0735 109.5409 111.0301 109.8148 111.2568 106.0802 89.1614 105.6423 110.4411 123.6314 110.895 113.5192 86.1614 113.7301 116.4282 114.8326 111.6952 111.7826 102.0052 116.4783 108.3994 113.4983 108.6493 107.5007 129.731 136.9875 93.2275 112.7186 114.0551 115.5851 107.0949 101.4401 104.7792 111.1286 120.7263 128.1284 120.5533 127.5191 111.9271 111.5996 110.0375 110.6373 108.4494 108.0376 107.9695 113.6914 108.719 110.3115 108.2703 108.3695 107.2675 122.811 111.8585 125.316 119.9979 125.4965 114.5056 118.7612 129.6571 111.5652 117.0417 115.0687 127.8874 101.5366 111.1138 106.5365 114.8911 112.4527 109.7532 102.8783 108.7836 109.2621 113.7338 113.5665 108.3659 113.6037 126.1371 120.2266 110.174 120.7216 129.1042 111.2905 111.1928 108.6164 109.6016 108.1254 107.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 26 26 20 20 38 38 13 13 13 15 15 15 10 10 15 15 10 10 13 13 22 22 20 20 24 24 24 43 43 43 48 48 48 23 23 23 43 43 43 48 48 48 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 10 10 14 14 29 29 10 10 10 13 13 13 29 29 29 10 10 17 17 30 30 10 10 10 16 16 16 30 30 30 4 4 4 11 11 11 31 31 31 7 7 19 19 7 7 16 16 24 24 25 25 22 22 22 25 25 25 22 22 24 24 8 8 21 21 9 9 27 27 39 39 9 9 9 25 25 25 39 39 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 16 16 20 20 20 20 26 26 19 19 10 10 10 10 10 10 13 13 13 13 15 15 15 15 20 20 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 25 25 27 27 27 27 27 27 27 27 12 15 2 8 1 8 22 44 6 15 11 12 28 11 12 28 3 11 3 11 16 19 16 19 1 2 21 26 25 27 39 25 27 39 25 27 39 21 40 41 21 40 41 21 40 41 13 14 29 13 14 29 13 14 29 16 17 30 16 17 30 16 17 30 3 7 3 7 3 7 4 18 31 4 18 31 4 18 31 1 15 1 15 1 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 1 12 5 6 5 6 8 26 8 26 9 40 41 9 40 41 23 42 23 42 2 44 2 44 21 42 21 42 21 42 45 46 47 45 46 47 45 46 117.6206 -62.0889 160.5109 -19.5791 179.7813 -0.1381 0.8153 -179.0507 0.6349 179.3191 -6.4555 118.3724 -118.4927 -130.4948 -5.667 117.468 -171.0407 6.6143 -58.0717 119.5833 4.1301 -174.5014 -99.0602 82.3084 179.5049 -0.5808 -178.2448 1.2608 11.3534 -111.283 129.2073 -108.866 128.4976 8.9879 134.3042 11.6679 -107.8419 -10.9795 -131.9008 109.9743 109.0712 -11.8501 -129.975 -133.7947 105.284 -12.8409 6.1285 -109.3576 118.4864 -102.18 142.3339 10.1779 117.7381 2.252 -129.904 4.8866 -119.2612 119.4233 104.5581 -19.5897 -140.9052 -116.271 119.5811 -1.7344 170.917 -6.439 -74.6659 107.9781 53.9556 -123.4004 38.5369 -87.6976 162.7584 -58.5195 175.246 65.702 172.9026 46.6681 -62.8759 177.5056 -2.7429 -56.3727 123.3789 63.1532 -117.0953 62.8213 -57.6227 -176.8492 -55.21 -175.654 65.1195 -175.3891 64.1669 -55.0596 176.0342 55.3599 -62.0023 -58.5317 -179.206 63.4319 48.6707 -72.0036 170.6343 178.9884 -0.7418 -2.5072 177.7625 7.3281 -174.0271 -171.049 7.5958 -3.1565 177.411 175.2267 -4.2058 -175.0041 -57.5304 67.0315 6.3343 123.808 -111.6301 -177.5117 0.4016 0.9643 178.8776 -1.3457 178.5059 178.0963 -2.0521 -7.6592 174.2911 112.3412 -65.7084 -121.1545 60.7959 59.0236 -63.474 177.9437 -55.5278 -178.0253 63.3923 176.5947 54.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 48 48 48 1.00e+00 60 F 0.000000 3.064628 0.000000 5.572906 6.885695 0.000000 6.930315 9.355352 3.822225 0.000000 4.679818 5.895034 3.279350 5.362445 0.000000 3.149861 3.790282 4.553517 6.852028 2.254087 0.000000 4.013111 6.211463 2.399405 3.261684 2.710007 3.650076 0.000000 2.742834 2.583218 4.545373 7.224258 4.603635 3.268872 4.292864 0.000000 6.913862 6.312505 4.752003 8.154781 6.637582 6.460289 6.360179 4.292666 0.000000 4.109901 6.676332 3.299178 2.879308 4.187070 4.777564 1.506064 4.733362 6.849128 0.000000 5.186754 7.340807 2.540362 2.443570 4.661033 5.536404 2.145480 5.034107 6.070215 1.550226 0.000000 2.870799 5.612701 4.257609 4.395971 4.685291 4.509651 2.441567 3.969505 6.845364 1.558078 2.739764 0.000000 4.921400 6.726815 1.212448 3.032741 3.328518 4.447755 1.435837 4.435725 5.438046 2.094066 1.515405 3.184465 0.000000 6.654674 8.923686 3.407279 1.328853 5.611586 6.856681 3.255295 6.625154 7.221777 2.638673 1.600688 4.023309 2.626039 0.000000 2.812976 4.900416 3.139147 4.654594 2.344351 2.400266 1.414344 3.302952 6.196342 2.377967 3.265128 2.396009 2.488921 4.586551 0.000000 1.771715 4.400522 4.079377 5.174371 3.647464 3.027132 2.286590 2.992849 6.447669 2.400942 3.515955 1.531167 3.263175 4.939754 1.357811 0.000000 3.347029 5.622665 4.772883 5.184340 5.822577 5.426273 3.600880 3.850674 6.343715 2.631643 3.136079 1.537026 3.846692 4.447174 3.543324 2.565864 0.000000 7.211618 9.605727 4.774457 2.425521 6.983599 7.978644 4.422759 7.351041 7.968860 3.355584 2.541219 4.388507 3.931679 1.558506 5.615887 5.633682 4.460028 0.000000 3.360093 4.663972 3.547157 5.660899 1.348118 1.218116 2.516450 3.492896 6.290605 3.786389 4.491694 3.842813 3.354298 5.720292 1.480620 2.553123 4.906271 6.911117 0.000000 1.778587 1.760162 5.374982 7.635564 4.762909 2.989681 4.564762 1.296705 5.574132 4.938477 5.596998 3.912663 5.074564 7.179068 3.335062 2.744643 3.985839 7.850693 3.472951 0.000000 5.167449 3.991589 5.021542 8.403667 5.775818 4.854770 5.835973 2.428491 2.370691 6.419199 6.182364 5.999471 5.432042 7.637679 5.160882 5.212033 5.635435 8.426180 5.064645 3.558681 0.000000 3.942529 2.553161 5.281170 8.356810 5.372866 3.972252 5.473477 1.386145 3.760200 6.024193 6.145511 5.339204 5.433860 7.704632 4.515204 4.358367 5.095588 8.463616 4.400919 2.217731 1.461052 0.000000 7.498653 6.249235 5.924337 9.509678 7.265020 6.814425 7.438312 4.760936 1.543867 8.063623 7.436210 7.933737 6.664077 8.650811 7.058633 7.314785 7.477739 9.454395 6.891569 5.932711 2.378693 3.808366 0.000000 5.397168 5.044008 3.938760 7.281904 5.507908 5.130000 5.119830 2.820594 1.520779 5.607010 5.070508 5.456935 4.412176 6.417302 4.799953 4.964048 5.044222 7.194062 4.972932 4.115365 1.510994 2.557779 2.496153 0.000000 6.426311 4.830126 5.972657 9.518160 6.743978 5.871416 7.047771 3.715319 2.358968 7.692602 7.348503 7.331804 6.545016 8.732843 6.405898 6.532244 6.930455 9.540284 6.159612 4.744558 1.339331 2.534985 1.501358 2.358938 0.000000 4.186365 1.731422 6.507413 9.493716 6.068579 4.283630 6.459261 2.327080 4.911569 7.026224 7.336683 6.176706 6.614903 8.916214 5.319788 5.058636 5.986811 9.658498 5.019723 2.442388 2.545394 1.371982 4.625510 3.870050 3.159726 0.000000 8.373729 7.110355 6.146470 9.883262 7.310093 7.125012 7.895603 5.706076 2.533366 8.724968 8.050357 8.789619 7.079826 9.144692 7.579823 8.072054 8.535728 10.114682 7.185861 6.840118 3.450686 4.781052 1.528020 3.507075 2.553443 5.512155 0.000000 4.783721 7.537798 4.043772 2.449372 4.656456 5.434525 2.146273 5.751148 7.898683 1.091086 2.190932 2.230441 2.852686 2.622188 3.099202 3.148890 3.380608 3.201784 4.410474 5.834809 7.497219 7.063783 9.127552 6.683913 8.768779 8.013065 9.741048 0.000000 5.253378 7.185426 2.933293 3.369963 5.347588 5.930521 2.948938 4.778746 5.485251 2.260602 1.094177 2.924327 2.172461 2.249287 3.779371 3.778501 2.748448 2.692514 5.015204 5.467111 5.738282 5.807080 6.910216 4.553297 6.877618 7.045848 7.673312 3.027829 0.000000 3.117704 6.095260 5.223384 4.737189 5.301239 5.058496 3.163996 4.812774 7.922077 2.170677 3.531575 1.097578 4.095217 4.552083 3.093464 2.150341 2.140502 4.721424 4.461034 4.513715 6.975800 6.194076 8.982063 6.518349 8.314389 6.890898 9.852575 2.340485 3.799929 0.000000 7.306312 9.296299 3.207182 2.087701 5.899758 7.252883 3.834037 6.864622 6.765707 3.502992 2.138364 4.837264 2.816647 1.135510 5.138659 5.613263 5.092571 2.149699 6.125177 7.589440 7.516257 7.796390 8.224478 6.177912 8.494599 9.080099 8.625444 3.672859 2.494286 5.503271 0.000000 3.596532 5.363536 4.222142 5.325344 5.647915 5.276723 3.603747 3.259759 5.271834 2.936309 2.993937 2.189682 3.508317 4.432167 3.542507 2.806874 1.093229 4.600368 4.774329 3.730362 4.718718 4.378514 6.438827 4.019038 5.979707 5.417551 7.519181 3.879814 2.364246 3.066071 4.850609 0.000000 4.377074 6.692851 5.214225 4.976949 6.592699 6.420902 4.130104 4.885506 6.916519 2.874160 3.154287 2.170764 4.231146 4.155901 4.369481 3.502830 1.094199 3.806954 5.798337 5.075071 6.492106 6.081616 8.157849 5.746590 7.747445 7.015358 9.227052 3.397569 2.680185 2.498245 4.836032 1.774696 0.000000 3.027222 5.183549 5.690253 6.214184 6.396004 5.627012 4.427163 3.846618 6.762520 3.562462 4.217073 2.177781 4.814930 5.526759 4.078349 2.868003 1.093434 5.464589 5.323270 3.728701 5.767035 5.037314 7.753090 5.428293 7.045427 5.725076 8.905602 4.234740 3.817035 2.447347 6.185174 1.769468 1.769490 0.000000 7.334991 9.526669 4.942859 3.374217 7.445126 8.269802 4.887926 7.201245 7.472954 3.815531 2.802001 4.610735 4.214571 2.239397 5.962359 5.868521 4.315645 1.099498 7.271143 7.802623 8.084129 8.225354 8.986926 6.804898 9.145465 9.452425 9.738635 3.918942 2.503376 5.054925 2.450113 4.299433 3.582653 5.285537 0.000000 8.247365 10.678020 5.521479 2.670335 7.732263 8.896623 5.276231 8.415291 8.831053 4.297854 3.502119 5.408494 4.768854 2.174340 6.544575 6.640999 5.536319 1.096386 7.786292 8.920398 9.424813 9.512920 10.334271 8.147282 10.503132 10.722070 10.922588 3.972435 3.725847 5.655882 2.533649 5.694214 4.838422 6.521311 1.779548 0.000000 6.772724 9.368635 5.255143 2.741843 7.049357 7.858385 4.388741 7.293922 8.462844 3.086159 2.793182 3.903352 4.238465 2.196370 5.459095 5.283652 4.038333 1.098448 6.841667 7.623259 8.644740 8.501892 9.904773 7.537062 9.835286 9.607430 10.647703 2.747147 2.998652 4.009703 3.077194 4.433330 3.303078 4.949406 1.782332 1.767375 0.000000 5.173091 5.971468 4.012242 6.272183 0.973219 2.290175 3.678437 4.980878 6.927905 5.149054 5.604851 5.557542 4.227067 6.545224 3.173114 4.394835 6.660711 7.940017 1.876135 5.091638 5.964310 5.559164 7.368675 5.874801 6.804346 6.107045 7.269054 5.612667 6.252250 6.150613 6.774454 6.447627 7.481209 7.162655 8.387955 8.674726 8.021669 0.000000 8.238136 6.884348 6.819352 10.281101 8.318450 7.807508 8.333317 5.506523 2.130893 8.838757 8.153979 8.647105 7.516332 9.338310 7.976960 8.125747 8.031169 10.019758 7.898170 6.654868 3.136857 4.512749 1.093634 3.256131 2.168938 5.225400 2.158805 9.910388 7.521984 9.683605 8.876798 6.973259 8.645632 8.249403 9.453569 10.888208 10.482684 8.447477 0.000000 5.146383 5.165181 4.053921 6.954219 5.880883 5.477994 4.980284 2.814171 2.137593 5.172046 4.609597 4.911599 4.274022 5.975373 4.750936 4.678694 4.254434 6.551721 5.232468 4.055531 2.190431 2.881239 3.294429 1.090294 3.145629 4.196248 4.462816 6.251120 3.918971 5.953723 5.803978 3.182990 4.870001 4.630878 6.069077 7.536247 6.843253 6.384324 3.820318 0.000000 5.223527 5.243332 2.942119 6.484612 4.559990 4.518531 4.303730 2.895179 2.145064 4.986650 4.433264 5.071302 3.546845 5.736135 4.094928 4.520421 4.942747 6.695585 4.194428 4.136599 2.189831 2.944108 3.148107 1.092118 3.070174 4.266695 3.759608 6.027843 4.114823 6.151915 5.491465 3.992812 5.651277 5.479452 6.446237 7.615083 7.075323 4.953386 4.054107 1.769696 0.000000 6.846984 4.789512 6.915660 10.476024 7.333418 6.241319 7.861555 4.261445 3.395263 8.547566 8.313881 8.088065 7.473025 9.732829 7.089626 7.177215 7.712103 10.549208 6.708586 5.090411 2.162675 2.921128 2.250280 3.408045 1.082918 3.061805 2.993980 9.615472 7.870851 9.019967 9.531853 6.816722 8.578159 7.717389 10.170323 11.527883 10.799204 7.283369 2.654526 4.146804 4.069462 0.000000 7.307364 6.796307 5.285523 8.399781 7.423232 7.222020 6.834234 4.760516 1.021838 7.121560 6.257085 7.065576 5.858407 7.352468 6.745984 6.852907 6.359910 7.917184 7.014923 6.027025 2.979352 4.291259 2.117314 2.100111 2.964049 5.424786 3.256166 8.164392 5.524157 8.123082 6.870653 5.267523 6.817452 6.751349 7.295858 8.764947 8.422852 7.788958 2.204220 2.228872 2.867418 3.936221 0.000000 5.217482 2.465024 7.364695 10.497180 6.908536 5.132444 7.476918 3.370078 5.223366 8.083671 8.333713 7.253074 7.571491 9.900879 6.347974 6.134375 7.014957 10.653449 5.938243 3.502924 2.967615 2.217979 4.618322 4.442228 3.120382 1.080393 5.429780 9.078460 8.010681 7.966120 10.004895 6.407430 8.023513 6.724824 10.408187 11.711693 10.637007 6.844121 5.100502 4.869161 4.936231 2.656385 5.726370 0.000000 7.908573 6.816689 5.451880 9.251625 6.377488 6.338212 7.195500 5.367890 2.785321 8.158639 7.549046 8.316063 6.437796 8.628127 6.882938 7.514612 8.246458 9.719154 6.366444 6.461501 3.394267 4.576531 2.178008 3.396976 2.803577 5.347833 1.093421 9.137255 7.309635 9.368464 8.143953 7.283463 8.976912 8.673684 9.454982 10.516003 10.240496 6.282813 3.075119 4.447909 3.341088 3.299130 3.700432 5.383680 0.000000 9.190945 8.113373 6.403726 10.036990 7.914524 7.961023 8.362975 6.534536 2.819588 9.144854 8.307207 9.336012 7.400166 9.259278 8.211503 8.745403 9.039837 10.199483 7.899002 7.725641 4.314054 5.707916 2.176904 4.068238 3.492756 6.528481 1.093574 10.135195 7.900629 10.420671 8.621286 7.994429 9.636272 9.488322 9.779174 10.934911 10.826219 7.918167 2.475057 4.920503 4.275645 3.993307 3.347449 6.478380 1.787110 0.000000 8.905941 7.297244 7.107447 10.881096 7.955508 7.587805 8.745692 6.248440 3.471011 9.616909 9.031614 9.593308 8.024148 10.172160 8.310210 8.774521 9.345463 11.151426 7.797292 7.283403 3.953634 5.162562 2.143695 4.343404 2.821010 5.646307 1.092880 10.640030 8.665110 10.631925 9.684823 8.348312 10.088548 9.631113 10.780814 11.978431 11.649792 7.809874 2.502110 5.300607 4.660435 2.851287 4.120405 5.357902 1.770161 1.767733 0.000000 7.402489 7.027981 4.371108 7.810437 6.497202 6.660143 6.280429 4.890903 1.022476 6.850732 5.925884 7.075278 5.215867 6.917454 6.296009 6.724468 6.701095 7.759265 6.355389 6.178422 3.160008 4.497241 2.135872 2.117953 3.150344 5.688436 2.517086 7.849609 5.428408 8.170712 6.337850 5.646041 7.209627 7.253436 7.308011 8.541659 8.359429 6.786071 2.749670 2.742465 2.263987 4.150689 1.633523 6.032828 2.591053 2.512459 3.587395 0.000000 0.2113605 0.1255218 0.0984464 1 -1960.01488609 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.34D+02 6.12D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 7.03D+01 1.15D+00. 144 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 9.36D-01 1.32D-01. 144 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 5.45D-03 7.07D-03. 144 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 1.23D-05 2.95D-04. 114 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 1.53D-08 8.03D-06. 38 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 1.65D-11 2.46D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 1.71D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 875 with 147 vectors. Isotropic polarizability for W= 0.000000 352.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT60531.500S 2021-09-25T19:56:35.000 -18.99095 -14.47062 -14.35395 -14.35084 -10.33533 -10.28980 -10.28765 -10.27469 -10.26527 -10.24893 -10.24708 -10.23975 -10.23354 -10.23188 -10.21665 -10.21126 -10.20861 -10.20237 -10.19062 -10.17900 -10.17044 -10.14384 -7.99309 -7.97543 -5.95713 -5.95339 -5.95005 -5.94094 -5.93650 -5.93040 -1.11373 -1.04502 -1.02555 -1.02243 -0.98435 -0.96980 -0.87951 -0.85077 -0.83674 -0.81550 -0.80682 -0.79040 -0.78095 -0.73223 -0.71269 -0.70434 -0.68736 -0.67360 -0.64884 -0.63664 -0.62622 -0.60183 -0.59884 -0.57741 -0.57016 -0.55805 -0.54997 -0.53960 -0.51799 -0.49783 -0.48855 -0.47571 -0.47256 -0.46796 -0.46347 -0.45907 -0.45581 -0.44940 -0.44817 -0.44181 -0.42876 -0.42409 -0.42054 -0.41526 -0.41205 -0.40799 -0.39929 -0.39847 -0.38837 -0.38465 -0.37974 -0.37907 -0.37354 -0.36963 -0.36315 -0.34952 -0.33931 -0.33342 -0.32796 -0.32347 -0.30919 -0.30624 -0.30276 -0.29438 -0.29310 -0.28716 -0.26564 -0.26272 -0.23102 -0.21723 -0.15014 -0.14660 -0.06777 -0.05378 -0.01819 0.00176 0.00430 0.03141 0.03706 0.04176 0.06355 0.07225 0.07906 0.08737 0.08937 0.09649 0.10688 0.11181 0.11506 0.12140 0.12373 0.13469 0.13868 0.14306 0.15006 0.15317 0.15994 0.16072 0.16399 0.16920 0.17441 0.18272 0.18342 0.19278 0.19647 0.20434 0.20946 0.21503 0.21872 0.22254 0.22890 0.23816 0.24867 0.24964 0.25706 0.26346 0.27305 0.27933 0.29734 0.30215 0.30868 0.31827 0.32430 0.32860 0.32953 0.33958 0.34721 0.36724 0.37474 0.38217 0.39475 0.41557 0.42030 0.43372 0.44646 0.44917 0.46455 0.47235 0.48195 0.48979 0.50117 0.50808 0.51289 0.52273 0.52582 0.53866 0.54077 0.54312 0.55307 0.55505 0.56210 0.56596 0.57183 0.58291 0.59335 0.60248 0.60768 0.61208 0.61928 0.62443 0.62516 0.63221 0.63591 0.64370 0.64871 0.65946 0.66791 0.67794 0.68455 0.68536 0.69367 0.69695 0.70752 0.71378 0.71684 0.73145 0.73298 0.73970 0.74389 0.75019 0.75448 0.76604 0.76856 0.78029 0.78281 0.78484 0.79099 0.79625 0.80419 0.80633 0.80925 0.81741 0.81957 0.83493 0.83674 0.84286 0.84394 0.85460 0.85814 0.86257 0.86772 0.87160 0.87637 0.88087 0.88326 0.88612 0.89344 0.89913 0.90452 0.90826 0.91218 0.92183 0.92625 0.92792 0.93460 0.93839 0.94448 0.94879 0.95433 0.96082 0.96823 0.97064 0.97431 0.98493 0.99440 1.00075 1.00330 1.01878 1.02214 1.02904 1.03667 1.04542 1.06368 1.07735 1.09055 1.10025 1.11624 1.12433 1.12941 1.14665 1.15843 1.17493 1.18267 1.19565 1.20534 1.22137 1.22755 1.24139 1.24829 1.25867 1.27374 1.28079 1.28950 1.31813 1.34482 1.34889 1.36386 1.37856 1.38838 1.39030 1.41013 1.41574 1.44865 1.45673 1.47183 1.47995 1.49454 1.50401 1.51437 1.52578 1.53833 1.55542 1.56982 1.57920 1.58932 1.60420 1.60771 1.61302 1.62939 1.63507 1.65344 1.67066 1.67769 1.68919 1.69407 1.69519 1.70718 1.71347 1.71477 1.72258 1.73562 1.74581 1.75249 1.76035 1.76356 1.77449 1.79422 1.79816 1.80364 1.81171 1.82218 1.82503 1.84351 1.84704 1.85525 1.86667 1.87099 1.88524 1.89090 1.89854 1.90586 1.91006 1.91407 1.93799 1.94709 1.95330 1.95782 1.96713 1.97480 1.97604 1.99105 2.01106 2.01363 2.02346 2.02772 2.04313 2.04866 2.05198 2.06228 2.06688 2.07122 2.08255 2.08336 2.08692 2.09649 2.10687 2.11861 2.12190 2.12592 2.13913 2.14221 2.14318 2.16156 2.16671 2.18393 2.20377 2.20761 2.21555 2.22618 2.23027 2.25070 2.26381 2.27025 2.27625 2.28061 2.30027 2.30410 2.31493 2.31754 2.32661 2.32941 2.35099 2.35261 2.36357 2.37325 2.38199 2.39557 2.39998 2.41332 2.42817 2.43872 2.44636 2.45622 2.46555 2.47317 2.48858 2.49566 2.50407 2.51383 2.51736 2.53065 2.53577 2.54815 2.55473 2.55846 2.59090 2.60045 2.60614 2.61736 2.63209 2.64527 2.64981 2.66189 2.67128 2.67777 2.68082 2.69881 2.71015 2.71380 2.72562 2.72821 2.73020 2.73927 2.74300 2.76801 2.77042 2.77929 2.78258 2.79903 2.80775 2.82027 2.82217 2.83695 2.84072 2.84946 2.86013 2.87780 2.88734 2.88824 2.89857 2.90496 2.92560 2.94027 2.94983 2.96063 2.97066 2.99110 3.00637 3.04387 3.06358 3.09346 3.10269 3.16626 3.20672 3.20865 3.21255 3.22787 3.23915 3.24308 3.28574 3.31205 3.33219 3.35457 3.38244 3.40405 3.42045 3.42959 3.43123 3.44352 3.46348 3.46640 3.47919 3.48439 3.51944 3.52291 3.54211 3.86825 3.93345 3.95014 3.96387 4.04440 4.09138 4.12641 4.14688 4.19418 4.21894 4.23699 4.27260 4.29306 4.32861 4.39778 4.43370 4.45015 4.53616 4.55715 4.60180 4.62501 4.62967 4.67907 4.70387 4.72358 4.80626 4.95604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S O O O O N N N 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 0.207793 0.296484 -0.521597 -0.809329 -0.488209 -0.506326 -0.518412 -0.460186 -0.511191 0.080404 -0.198669 -0.100918 0.548951 0.283264 0.262173 -0.160704 -0.320273 -0.326438 0.568151 -0.072298 0.088878 0.282420 0.006026 -0.111885 -0.114757 -0.340329 -0.335417 0.100351 0.100324 0.130659 -0.047031 0.118721 0.119112 0.118870 0.056673 0.068535 0.072789 0.348316 0.181246 0.191835 0.193399 0.145587 0.379549 0.174439 0.143768 0.146702 0.156290 0.372261 -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 S S O O O O N N N C C C C C C C C C C C C C C C C C C 0.207793 0.296484 -0.521597 -0.809329 -0.139892 -0.506326 -0.518412 -0.460186 0.240618 0.180755 -0.098345 0.029741 0.548951 0.236233 0.262173 -0.160704 0.036429 -0.128443 0.568151 -0.072298 0.088878 0.282420 0.187272 0.273349 0.030830 -0.165890 0.111344 0.00000 385.899 16.170 399.410 -24.662 27.153 272.109 435.869 8.726 453.799 -22.059 37.466 322.656 -8.0413 -6.2015 0.0011 0.0018 0.0019 8.9762 16.4288 23.8978 29.4910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1642 23.1546 29.2377 46.6085 52.5488 57.9426 61.2957 67.4279 72.3808 82.7452 97.8455 102.3549 130.2365 136.7534 168.1424 182.2136 190.8424 219.4827 222.0571 231.6334 240.9480 249.9731 258.4223 274.3399 293.2712 312.5059 340.6674 360.9800 386.5789 399.9022 417.0786 425.1670 435.9350 464.2305 485.4380 494.2444 517.1890 538.6650 546.5268 556.4799 590.9847 624.9161 642.8289 659.3419 668.9809 684.2349 694.5741 703.9277 752.9420 761.8890 772.9160 782.5911 806.9570 827.1528 843.7297 857.2084 859.7912 864.1492 877.2172 915.9992 928.4701 932.9885 935.3178 961.6378 975.6931 1008.1372 1008.3254 1021.0925 1026.6957 1035.8890 1057.9017 1077.7256 1083.4973 1086.5048 1106.3605 1107.0385 1115.2607 1136.1411 1138.6763 1156.9474 1173.7713 1198.5305 1228.0865 1245.5787 1256.7571 1261.3806 1284.8304 1286.8549 1296.1888 1303.6590 1318.0759 1330.1560 1336.8814 1342.1989 1352.6768 1375.7145 1378.1321 1390.8992 1396.6361 1404.7709 1411.0630 1412.7366 1431.1872 1482.8025 1489.0529 1494.9172 1497.3210 1498.3066 1504.4315 1505.2681 1506.4928 1553.7118 1614.2214 1658.6617 1719.7186 1782.8987 1813.7819 2567.1590 2996.6358 3033.6293 3053.2407 3060.1423 3064.0992 3084.5980 3092.3930 3094.7843 3108.5627 3116.3960 3127.0874 3134.3737 3141.6209 3146.5047 3164.0350 3244.1895 3277.5390 3475.4177 3532.7688 3744.5001 6.0369 6.2566 7.4982 3.6791 2.7698 4.1099 3.3434 5.2988 5.8952 5.2465 5.0226 5.2844 6.7297 5.6453 6.8667 5.4374 4.6556 1.9812 4.3613 2.0328 3.3504 1.3753 1.2418 2.7428 2.9974 5.9736 5.8172 3.1216 7.7874 5.0183 5.4228 4.0342 5.1411 4.8081 3.0488 3.2618 5.1443 5.0000 5.6649 2.9125 2.5880 2.3303 3.9448 3.7534 7.3368 3.5148 3.9775 3.5667 1.4552 6.6688 6.3092 3.3831 5.9310 3.5487 1.9953 2.1872 3.4904 1.5088 2.6788 4.0515 3.3162 2.9598 3.0090 2.9796 2.4101 2.8501 3.0677 2.4089 1.7417 1.6028 3.7264 2.3254 2.1045 2.3344 1.6603 2.7190 2.6985 1.5584 1.9154 2.4839 2.6176 1.6020 1.6084 1.2257 2.5654 2.8315 1.5319 1.5749 1.5459 1.3462 1.4498 1.4911 3.2200 1.2268 1.3378 1.2524 1.6631 1.2578 2.7557 1.4764 1.5617 1.2926 1.2493 1.0528 8.2153 1.0763 1.0607 1.0575 1.0768 1.0497 1.0604 8.1624 10.6981 1.0724 7.8629 10.5608 12.7867 1.0727 1.0364 1.0841 1.0350 1.0352 1.1001 1.1003 1.0857 1.0872 1.0606 1.0864 1.1026 1.1033 1.1045 1.1033 1.1095 1.0954 1.0954 1.0546 1.0954 1.0645 0.0007 0.0020 0.0038 0.0047 0.0045 0.0081 0.0074 0.0142 0.0182 0.0212 0.0283 0.0326 0.0673 0.0622 0.1144 0.1064 0.0999 0.0562 0.1267 0.0643 0.1146 0.0506 0.0489 0.1216 0.1519 0.3437 0.3978 0.2397 0.6857 0.4728 0.5558 0.4297 0.5756 0.6105 0.4233 0.4695 0.8107 0.8548 0.9969 0.5314 0.5326 0.5362 0.9604 0.9614 1.9346 0.9695 1.1306 1.0413 0.4861 2.2808 2.2207 1.2208 2.2755 1.4305 0.8369 0.9469 1.5202 0.6638 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