Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 59 59 (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 584.5460000000002 0 1 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;10;11;12;13;14;15;16;17;5;6;7;8;9;1;2;3;4;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nS0S0S0S0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9171,-2.147,-1.5463;3.2385,-2.589,-2.9176;4.8697,-.0197,-3.0922;-.3967,3.1152,2.3123;1.1648,-2.6097,2.5852;3.6576,-1.5163,.4976;3.9047,-3.7838,.321;-1.6535,-1.5741,3.7231;-4.5572,-1.2189,2.677;.8567,-2.9139,.269;-1.7255,-1.6896,1.3796;2.3048,-.0693,-2.7737;-4.0748,.0943,2.5875;-2.8742,2.5911,2.4065;-.783,1.4909,2.4279;-.0613,4.3532,-2.4316;-2.3826,4.9155,2.2412;-.4589,-3.2813,-.2178;-.9733,-2.9301,1.1962;.5313,-2.8068,1.575;1.9575,-2.7767,-.5178;.4952,-2.6383,-2.596;1.8348,-2.6852,-1.8639;3.3204,-2.682,.1751;-1.9823,-1.1485,2.6275;-2.7767,.1304,2.5628;3.3676,-.8302,-2.9143;-2.1143,1.435,2.4639;2.6962,1.2549,-2.8078;4.0467,1.4803,-2.9735;1.7465,2.3221,-2.6781;.588,2.1371,-1.9293;1.9819,3.5443,-3.3008;-2.0414,3.6051,2.3195;-.3129,3.1869,-1.8214;1.0456,4.5584,-3.1583;-5.9753,-1.167,2.6984;-1.0284,5.4393,-2.3003;-6.519,-2.5766,2.7948;-.5397,-4.3459,-.4674;-1.4695,-3.7721,1.6933;-2.0841,-1.1947,.5662;.2827,-3.6268,-3.0195;.5192,-1.9266,-3.4275;4.5976,2.4094,-3.0194;.3733,1.1995,-1.4252;2.8601,3.733,-3.9104;-1.2343,3.1042,-1.2575;1.1663,5.5281,-3.6259;-6.309,-.5802,3.5617;-6.3398,-.6902,1.7813;-1.7542,5.3362,-3.1113;-1.5248,5.3711,-1.3281;-.5129,6.4013,-2.3652;-7.6124,-2.5737,2.8133;-6.1514,-3.0703,3.7005;-6.1813,-3.1789,1.9449;-1.6829,5.6474,2.1741;-3.3514,5.2172,2.244; 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 R58 R59 R60 R61 R62 R63 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 22 25 26 29 29 30 31 31 32 32 33 33 35 36 37 37 37 38 38 38 39 39 39 18 22 23 27 27 30 15 34 20 24 24 25 13 37 18 20 21 19 25 42 27 29 26 28 34 28 35 36 38 34 58 59 19 40 20 41 23 24 23 43 44 26 28 30 31 45 32 33 35 46 36 47 48 49 39 50 51 52 53 54 55 56 57 1.806 1.8269 1.7579 1.7636 1.716 1.715 1.6735 1.7161 1.2086 1.2556 1.2557 1.2204 1.4019 1.4192 1.4501 1.3502 1.3599 1.4622 1.3843 1.0174 1.3146 1.3812 1.2989 1.3846 1.315 1.333 1.34 1.34 1.4601 1.3564 1.0147 1.0147 1.5451 1.0964 1.5564 1.0965 1.3548 1.5318 1.5273 1.0962 1.0948 1.5069 1.4665 1.3792 1.4344 1.0812 1.3917 1.3917 1.3877 1.086 1.3875 1.0855 1.0834 1.0832 1.5139 1.0959 1.096 1.0932 1.0938 1.0934 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 18 23 27 15 13 18 18 20 19 19 25 27 9 28 4 35 35 36 34 34 58 1 1 1 10 10 19 11 11 11 18 18 20 5 5 10 10 10 23 1 1 1 23 23 43 2 2 21 6 6 7 8 8 11 13 13 25 2 2 3 14 14 15 12 12 30 3 3 29 29 29 32 31 31 35 31 31 36 4 4 14 16 16 32 16 16 33 9 9 9 39 39 50 16 16 16 52 52 53 37 37 37 55 55 56 1 2 3 4 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 22 27 30 34 37 20 21 21 25 42 42 29 26 34 28 36 38 38 58 59 59 10 19 40 19 40 40 18 20 41 20 41 41 10 19 19 23 24 24 23 43 44 43 44 44 21 22 22 7 21 21 11 26 26 25 28 28 3 12 12 15 26 26 30 31 31 29 45 45 32 33 33 35 46 46 36 47 47 14 17 17 32 48 48 33 49 49 39 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 93.3049 96.4247 89.1895 93.1875 108.0904 97.2435 124.4539 138.3021 122.6934 119.5843 117.7218 108.8537 111.7833 107.3997 105.845 122.3687 118.818 118.8133 121.8169 121.8155 116.3674 108.5384 116.4844 115.0637 86.4045 112.9102 113.8654 118.6124 113.5495 111.2108 85.347 113.0149 112.8283 134.0367 136.3048 89.5022 120.5491 117.6919 121.7257 114.2591 108.3399 106.1749 109.1199 111.3938 107.2753 121.7977 114.2945 123.9034 131.2829 114.3652 114.3519 128.5289 118.4627 113.0083 120.1673 118.5135 121.3184 122.338 121.213 116.4489 120.7963 119.8497 119.3539 115.9167 121.5639 122.5193 109.5911 120.2772 130.1263 120.0563 120.0604 119.8833 118.7992 121.948 119.252 118.8011 122.7382 118.4505 112.7715 121.1054 126.1231 120.0713 117.5922 122.3358 120.0764 117.5934 122.3277 109.0124 109.6161 109.6063 109.8206 109.8132 108.9604 107.6324 109.5177 109.6882 110.6238 110.6068 108.7578 110.9597 110.6067 110.608 108.8333 108.8388 106.8803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 18 18 18 27 27 23 23 30 30 27 27 34 15 15 37 13 13 13 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 42 42 42 19 19 42 42 29 29 27 27 9 9 34 34 28 28 4 4 36 36 38 38 35 35 38 38 35 35 35 36 36 36 58 58 59 59 1 1 1 10 10 10 40 40 40 11 11 18 18 41 41 10 10 24 24 10 10 23 23 1 1 43 43 44 44 8 8 11 11 13 13 25 25 12 12 31 31 12 12 30 30 29 29 33 33 29 29 32 32 31 31 46 46 31 31 47 47 9 9 9 50 50 50 51 51 51 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 14 14 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 37 37 37 37 37 18 18 18 22 22 22 23 23 27 27 27 27 30 30 15 34 34 13 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 27 27 29 29 26 26 28 28 34 34 28 28 35 35 35 35 36 36 36 36 38 38 38 38 38 38 34 34 34 34 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 39 39 39 39 39 10 19 40 23 43 44 21 22 3 12 2 12 29 45 28 14 17 26 39 50 51 1 19 40 1 19 40 5 19 5 19 23 24 23 24 18 20 41 18 20 41 8 26 8 26 2 3 30 31 25 28 15 26 4 17 14 26 32 48 32 48 33 49 33 49 52 53 54 52 53 54 4 14 4 14 11 20 41 11 20 41 11 20 41 5 10 5 10 5 10 2 22 2 22 6 7 6 7 2 21 2 21 2 21 13 28 13 28 14 15 14 15 3 45 3 45 32 33 32 33 35 46 35 46 36 47 36 47 16 48 16 48 16 49 16 49 55 56 57 55 56 57 55 56 57 61.0149 156.3615 -66.582 -47.2283 74.6344 -170.4111 -89.9949 89.2711 150.0018 -29.9983 179.9962 -0.0037 0.0064 179.2477 -0.0251 0.0325 -179.9668 179.9962 179.9963 -59.7691 59.7766 126.5799 9.8223 -104.6056 -53.6453 -170.403 75.1691 174.4156 -9.7308 -5.3051 170.5485 14.9357 -167.1261 -165.4002 12.5379 -166.0476 -68.1762 60.3679 14.1977 112.0691 -119.3868 0.0031 -179.8773 179.7621 -0.1182 179.9998 -0.0002 0.0056 179.9941 0.0249 179.6962 0.008 -179.8649 -0.0274 179.9719 0.0152 179.8887 0.0016 -179.7069 179.9708 0.2622 -0.0108 179.4248 -179.9799 -0.5443 -88.9724 31.345 150.6324 90.9978 -148.6848 -29.3974 0.1227 -179.8765 179.9622 -0.037 -3.0671 -117.412 129.7365 105.8749 -8.47 -121.3214 -140.6266 105.0285 -7.823 65.5175 -110.1673 -175.231 9.0842 -62.1931 122.1221 -176.8504 3.9557 5.2961 -173.8979 -87.9185 92.0843 89.994 -90.0033 -159.4264 19.822 79.14 -101.6116 -39.1137 140.1346 -90.2308 90.1073 89.6627 -89.9992 0.3391 -179.5356 -179.9936 0.1318 -0.0083 -179.1514 -179.9966 0.8602 29.9916 -150.0034 -150.0206 29.9844 -179.9868 0.336 0.0082 -179.669 179.978 1.1604 -0.017 -178.8345 -0.0004 179.6939 179.6857 -0.62 0.0183 -179.3897 178.887 -0.521 -179.9821 59.1306 -59.0871 59.9093 -60.978 -179.1956 -59.89 179.2227 61.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 59 1.00e+00 60 F Berny optimization. local minimum Step number 84 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00175 0.00222 0.00269 0.00339 0.00446 0.00524 0.00560 0.00621 0.00631 0.00678 0.00764 0.00902 0.01269 0.01383 0.01439 0.01536 0.01575 0.01765 0.01960 0.02008 0.02026 0.02082 0.02135 0.02169 0.02185 0.02227 0.02238 0.02274 0.02297 0.02306 0.02376 0.02449 0.02503 0.02659 0.02882 0.02886 0.03239 0.03689 0.03775 0.04013 0.04460 0.04589 0.04943 0.05291 0.05424 0.05526 0.05623 0.05700 0.05832 0.05881 0.06091 0.07124 0.07510 0.07712 0.07807 0.08359 0.08900 0.11112 0.11301 0.11701 0.12018 0.12499 0.13549 0.15136 0.15421 0.15732 0.15970 0.15986 0.15993 0.16002 0.16013 0.16033 0.16093 0.16141 0.16225 0.16255 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2.02429 1.97955 2.17013 2.11240 2.00064 2.14676 2.07770 2.05693 2.07931 2.20912 1.99473 2.11238 2.11493 2.05584 2.01008 2.07116 2.20186 1.92952 2.09799 2.25563 2.09586 2.14184 2.04547 2.09948 2.09804 2.08565 2.09803 2.12606 2.05910 1.94858 2.16008 2.17410 2.11304 2.03273 2.13741 2.11467 2.03148 2.13703 1.86959 1.89874 1.90008 1.94966 1.94983 1.89475 1.90726 1.90119 1.90264 1.91927 1.92064 1.91261 1.90980 1.93670 1.93787 1.89107 1.89136 1.89587 0.97604 2.71518 -1.20569 -0.83409 1.35416 -2.92662 -1.97083 1.27047 -2.98385 0.14889 -3.14143 0.00796 -0.00849 3.12511 0.00018 -0.00025 -3.11213 -3.13290 -3.09530 -0.98513 1.07677 2.02785 -0.06872 -2.10401 -0.77500 -2.87158 1.37632 -3.03935 0.06913 -0.27445 2.83403 0.13380 -2.97007 -2.53082 0.64850 2.06540 -2.46851 -0.20789 -1.05738 0.69190 2.95252 0.00629 -3.12922 3.12917 -0.00634 -3.13805 -0.00494 -0.00193 -3.13034 -0.05841 -3.13417 -0.00009 -3.13382 0.00022 3.11182 -0.00010 3.13389 0.00429 -3.13939 3.11158 -0.03210 -0.00547 3.13702 -3.11298 0.02951 -1.67687 0.42029 2.50661 1.43057 -2.75546 -0.66914 -0.23515 2.93998 -2.98861 0.18652 0.15065 -1.90755 2.38886 2.11954 0.06134 -1.92544 -2.17004 2.05494 0.06816 0.92945 -2.17743 3.04219 -0.06468 -1.28037 1.89594 -2.95690 0.07208 0.14209 -3.11211 -1.99968 1.13144 1.18357 -1.96849 -2.84493 0.40621 1.27675 -1.75530 -0.80397 2.44717 -1.61680 1.45970 1.51894 -1.68775 0.04978 -3.08420 -3.02937 0.11983 0.00792 -3.12475 3.13518 0.00251 0.03233 -3.11467 -3.09449 0.04171 3.13004 -0.00494 -0.00645 -3.14143 -3.13104 0.00875 0.00530 -3.13810 0.00179 -3.13758 3.13682 -0.00256 0.00055 3.14119 -3.13931 0.00133 -3.13628 1.06103 -1.04932 1.06931 -1.01656 -3.12691 -1.05697 3.14035 1.03000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000121 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.175274e-12 Optimization completed on the basis of negligible forces. -- 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 R58 R59 R60 R61 R62 R63 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 22 25 26 29 29 30 31 31 32 32 33 33 35 36 37 37 37 38 38 38 39 39 39 18 22 23 27 27 30 15 34 20 24 24 25 13 37 18 20 21 19 25 42 27 29 26 28 34 28 35 36 38 34 58 59 19 40 20 41 23 24 23 43 44 26 28 30 31 45 32 33 35 46 36 47 48 49 39 50 51 52 53 54 55 56 57 1.8291 1.8498 1.7848 1.7689 1.7754 1.7238 1.6901 1.7715 1.2089 1.2497 1.252 1.2248 1.3838 1.4458 1.4652 1.389 1.3958 1.4337 1.362 1.0112 1.2974 1.3871 1.2875 1.3697 1.3167 1.3196 1.3545 1.3562 1.4789 1.3438 1.0082 1.01 1.5645 1.0922 1.5549 1.0913 1.3549 1.5546 1.5147 1.0951 1.0927 1.5222 1.4717 1.3742 1.4612 1.0802 1.4077 1.4086 1.3778 1.0816 1.3763 1.0822 1.0821 1.0821 1.5161 1.0951 1.0955 1.0913 1.088 1.0889 1.0937 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 18 23 27 15 13 18 18 20 19 19 25 27 9 28 4 35 35 36 34 34 58 1 1 1 10 10 19 11 11 11 18 18 20 5 5 10 10 10 23 1 1 1 23 23 43 2 2 21 6 6 7 8 8 11 13 13 25 2 2 3 14 14 15 12 12 30 3 3 29 29 29 32 31 31 35 31 31 36 4 4 14 16 16 32 16 16 33 9 9 9 39 39 50 16 16 16 52 52 53 37 37 37 55 55 56 1 2 3 4 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 22 27 30 34 37 20 21 21 25 42 42 29 26 34 28 36 38 38 58 59 59 10 19 40 19 40 40 18 20 41 20 41 41 10 19 19 23 24 24 23 43 44 43 44 44 21 22 22 7 21 21 11 26 26 25 28 28 3 12 12 15 26 26 30 31 31 29 45 45 32 33 33 35 46 46 36 47 47 14 17 17 32 48 48 33 49 49 39 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 93.2139 102.4034 88.6165 91.2602 109.8961 95.3233 127.0811 133.8892 122.0781 119.2654 118.6479 111.3683 111.8731 108.713 107.3506 120.0721 120.2749 119.624 121.1108 117.8653 117.3285 110.855 118.7374 109.6166 88.0587 112.6697 115.2252 119.8404 116.5435 107.888 85.1474 112.366 113.8623 132.991 135.7544 91.2217 117.8503 115.3076 126.8014 114.4613 108.64 104.4283 111.5309 109.6438 107.7126 118.1351 114.9886 126.5925 130.5936 115.9832 113.4198 124.3395 121.0315 114.6282 123.0001 119.0435 117.8535 119.1356 126.573 114.2897 121.0306 121.1768 117.7911 115.169 118.6686 126.1576 110.5536 120.2061 129.2383 120.0839 122.7186 117.1968 120.2912 120.2088 119.499 120.2082 121.8141 117.9776 111.6457 123.7636 124.567 121.0684 116.467 122.4645 121.1619 116.3952 122.4429 107.1195 108.79 108.8666 111.7073 111.7169 108.5614 109.2781 108.9301 109.0133 109.9662 110.0448 109.5844 109.4237 110.9646 111.0315 108.3505 108.3672 108.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 18 18 18 27 27 23 23 30 30 27 27 34 15 15 37 13 13 13 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 42 42 42 19 19 42 42 29 29 27 27 9 9 34 34 28 28 4 4 36 36 38 38 35 35 38 38 35 35 35 36 36 36 58 58 59 59 1 1 1 10 10 10 40 40 40 11 11 18 18 41 41 10 10 24 24 10 10 23 23 1 1 43 43 44 44 8 8 11 11 13 13 25 25 12 12 31 31 12 12 30 30 29 29 33 33 29 29 32 32 31 31 46 46 31 31 47 47 9 9 9 50 50 50 51 51 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 14 14 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 37 37 37 37 18 18 18 22 22 22 23 23 27 27 27 27 30 30 15 34 34 13 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 27 27 29 29 26 26 28 28 34 34 28 28 35 35 35 35 36 36 36 36 38 38 38 38 38 38 34 34 34 34 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 39 39 39 39 10 19 40 23 43 44 21 22 3 12 2 12 29 45 28 14 17 26 39 50 51 1 19 40 1 19 40 5 19 5 19 23 24 23 24 18 20 41 18 20 41 8 26 8 26 2 3 30 31 25 28 15 26 4 17 14 26 32 48 32 48 33 49 33 49 52 53 54 52 53 54 4 14 4 14 11 20 41 11 20 41 11 20 41 5 10 5 10 5 10 2 22 2 22 6 7 6 7 2 21 2 21 2 21 13 28 13 28 14 15 14 15 3 45 3 45 32 33 32 33 35 46 35 46 36 47 36 47 16 48 16 48 16 49 16 49 55 56 57 55 56 57 55 56 55.9228 155.5683 -69.0811 -47.7897 77.5877 -167.6832 -112.9207 72.792 -170.9615 8.5314 -179.9909 0.4559 -0.4863 179.0554 0.0106 -0.0141 -178.3117 -179.5019 -177.3477 -56.4441 61.694 116.1874 -3.9374 -120.5507 -44.4046 -164.5294 78.8573 -174.142 3.9605 -15.7247 162.3779 7.6662 -170.1725 -145.0053 37.1561 118.3375 -141.4362 -11.9121 -60.5845 39.6419 169.166 0.3599 -179.2917 179.2883 -0.3633 -179.7971 -0.283 -0.1108 -179.3553 -3.3468 -179.575 -0.0048 -179.5547 0.0127 178.2941 -0.0058 179.5588 0.2459 -179.8738 178.2803 -1.8394 -0.3135 179.7379 -178.3608 1.6906 -96.079 24.0794 143.6167 81.9643 -157.8774 -38.3401 -13.4736 168.4481 -171.2345 10.6872 8.6317 -109.2945 136.8714 121.4406 3.5144 -110.3197 -124.3343 117.7394 3.9054 53.2535 -124.7573 174.3049 -3.7059 -73.3595 108.6296 -169.4181 4.1298 8.1415 -178.3105 -114.573 64.8271 67.8137 -112.7862 -163.0023 23.2743 73.1521 -100.5713 -46.0639 140.2127 -92.6356 83.6349 87.0287 -96.7009 2.8518 -176.7122 -173.5707 6.8653 0.4538 -179.0349 179.6328 0.1441 1.8524 -178.4569 -177.3007 2.39 179.3379 -0.2833 -0.3695 -179.9907 -179.3951 0.5012 0.304 -179.7997 0.1027 -179.7702 179.7266 -0.1464 0.0312 179.9767 -179.869 0.0765 -179.6959 60.7923 -60.1217 61.267 -58.2448 -179.1589 -60.5597 179.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 584.5460000000002 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3.98801 4.02403 4.04273 4.04987 4.06909 4.11388 4.11853 4.12664 4.14533 4.17191 4.18168 4.19087 4.20895 4.25850 4.27372 4.30239 4.31362 4.33196 4.34946 4.36211 4.39884 4.40356 4.41997 4.47502 4.49044 4.51277 4.58221 4.58776 4.61818 4.66221 4.77576 4.94043 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 55 56 57 58 59 S S S S O O O O O N N N N N N 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 0.087154 0.192962 0.320086 0.361754 -0.498270 -0.623760 -0.626081 -0.528418 -0.405919 -0.488150 -0.490590 -0.458244 -0.199889 -0.502582 -0.591916 -0.414796 -0.620826 -0.067451 -0.061267 0.591155 0.294067 -0.369571 -0.203808 0.476181 0.583678 0.175209 -0.083205 0.451784 0.270393 -0.323353 0.138132 -0.142973 -0.149724 0.311135 0.181951 0.174621 0.080074 -0.203133 -0.355361 0.176804 0.180734 0.307641 0.170672 0.167768 0.186809 0.167982 0.162364 0.195752 0.195784 0.118952 0.117435 0.190842 0.176212 0.179853 0.127115 0.126426 0.130415 0.321710 0.317681 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.3817 30.7394 -22.1727 42.1240 -312.2179 -165.7242 -146.2117 17.9698 -43.6059 -10.0705 -104.1667 42.3271 61.8396 17.9698 -43.6059 -10.0705 -424.7290 686.2609 -322.2823 -191.6073 325.3321 -109.4622 -14.4248 663.8188 -207.3372 -158.3575 -11841.2388 -6280.5650 -14521.8175 1919.9029 3770.2104 1262.5849 -748.4947 2143.2014 898.1252 -3421.2467 -4209.9057 -2326.7069 710.1669 723.5349 -470.3112 0 -3257.2365599 3.289E-9 9.763E-7 -77.4453635,31.4691364,45.9762271,13.3601371,-32.419893,-7.4871576 C01 [X(C22H20N8O5S4)] -7.2319291 12.0938103 -8.7234234 0.000000057 -0.000000103 0.000000877 -0.000000308 -0.000000790 0.000000465 -0.000000911 -0.000001543 -0.000000199 0.000001119 0.000002291 -0.000000401 0.000000645 0.000001166 0.000000043 0.000000059 0.000000280 -0.000000391 0.000000320 0.000000572 0.000000381 0.000000861 0.000001338 0.000001235 0.000000388 0.000000520 0.000001029 0.000000255 0.000000440 0.000000582 0.000000554 0.000000941 0.000000604 -0.000000541 -0.000000998 -0.000000263 0.000000492 0.000000824 0.000000623 0.000000827 0.000001728 0.000000015 0.000001017 0.000001948 0.000000089 -0.000000781 -0.000001144 -0.000001518 0.000000980 0.000002146 -0.000000632 0.000000281 0.000000371 0.000000980 0.000000497 0.000000864 0.000000820 0.000000496 0.000000835 0.000000454 0.000000143 0.000000212 0.000000480 -0.000000187 -0.000000555 0.000000923 -0.000000184 -0.000000350 0.000000509 0.000000214 0.000000197 0.000000132 0.000000772 0.000001176 0.000000780 0.000000681 0.000001157 0.000000521 -0.000000569 -0.000001072 0.000000008 0.000000818 0.000001379 0.000000163 -0.000000730 -0.000001350 -0.000000631 -0.000000944 -0.000001661 -0.000000673 -0.000000790 -0.000001227 -0.000000895 -0.000000566 -0.000000867 -0.000000907 -0.000000958 -0.000001594 -0.000001299 0.000001096 0.000001763 -0.000000446 -0.000000569 -0.000000831 -0.000001188 -0.000001008 -0.000001533 -0.000001551 0.000000170 0.000000125 0.000001091 -0.000000774 -0.000001066 -0.000001824 0.000000049 -0.000000192 0.000001478 0.000000370 0.000000367 0.000001410 0.000000732 0.000001128 0.000001074 0.000000407 0.000000708 0.000000247 -0.000000158 -0.000000599 0.000001290 -0.000000369 -0.000000820 0.000000729 -0.000001146 -0.000001974 -0.000000875 -0.000000400 -0.000000610 -0.000000618 -0.000001166 -0.000001904 -0.000001340 -0.000000416 -0.000000545 -0.000001151 -0.000001129 -0.000001749 -0.000001865 0.000000306 0.000000323 0.000001204 0.000000073 -0.000000021 0.000000714 -0.000000831 -0.000001299 -0.000001609 -0.000000574 -0.000000699 -0.000001836 -0.000000896 -0.000001220 -0.000002212 -0.000000079 -0.000000477 0.000001582 0.000000189 -0.000000038 0.000001874 -0.000000049 -0.000000370 0.000001366 0.000001209 0.000002439 -0.000000839 0.000000957 0.000001963 -0.000000609 584.5460000000002 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;10;11;12;13;14;15;16;17;5;6;7;8;9;1;2;3;4;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nS0S0S0S0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8786,-2.0136,-.4782;2.9118,-2.8854,-2.6561;3.5202,-1.2794,-5.1839;-1.7042,1.9855,6.5275;2.0861,-1.2306,2.8654;4.3047,-1.2771,-.0251;4.1893,-3.3121,.9802;-2.4752,-2.2057,4.0684;-4.131,-.6939,1.7058;1.3498,-2.5168,.9987;-1.1287,-1.1214,2.5689;2.0625,-.342,-3.2535;-4.0203,.2846,2.678;-3.6058,2.0694,4.8042;-1.7533,.7546,5.3703;.1254,4.3119,-3.4931;-3.6904,3.8818,6.3061;-.0767,-2.8458,.9394;-.2265,-2.2167,2.3641;1.2797,-1.8585,2.2199;2.2515,-2.4868,-.0663;.2963,-2.7446,-1.7058;1.7566,-2.634,-1.319;3.7465,-2.3364,.3326;-2.1939,-1.21,3.4131;-3.0491,.047,3.4892;2.7341,-1.3977,-3.5964;-2.7947,.9859,4.5936;2.1317,.6405,-4.2303;2.8786,.3132,-5.3364;1.4408,1.9073,-4.0005;.7555,2.1281,-2.7909;1.4282,2.9503,-4.9471;-3.1516,2.7419,5.8411;.114,3.3262,-2.5642;.7708,4.1277,-4.6716;-5.2244,-.3795,.8136;-.6008,5.5765,-3.2472;-5.331,-1.5191,-.1806;-.2586,-3.9213,.8841;-.4306,-2.9668,3.13;-.9831,-.2593,2.0609;.0071,-3.7845,-1.8907;.1159,-2.181,-2.6244;3.0939,.9041,-6.2147;.7339,1.36,-2.0296;1.928,2.8595,-5.9027;-.4198,3.5347,-1.6463;.7384,4.952,-5.3718;-6.1405,-.2696,1.4034;-5.0132,.5736,.3166;-1.5844,5.5243,-3.7169;-.7086,5.7187,-2.1739;-.029,6.4017,-3.6691;-6.1469,-1.3164,-.8801;-5.5406,-2.4641,.3284;-4.4055,-1.6284,-.753;-3.4145,4.2626,7.1979;-4.5884,4.1634,5.9394; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.5460000000002 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;10;11;12;13;14;15;16;17;5;6;7;8;9;1;2;3;4;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nS0S0S0S0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8786,-2.0136,-.4782;2.9118,-2.8854,-2.6561;3.5202,-1.2794,-5.1839;-1.7042,1.9855,6.5275;2.0861,-1.2306,2.8654;4.3047,-1.2771,-.0251;4.1893,-3.3121,.9802;-2.4752,-2.2057,4.0684;-4.131,-.6939,1.7058;1.3498,-2.5168,.9987;-1.1287,-1.1214,2.5689;2.0625,-.342,-3.2535;-4.0203,.2846,2.678;-3.6058,2.0694,4.8042;-1.7533,.7546,5.3703;.1254,4.3119,-3.4931;-3.6904,3.8818,6.3061;-.0767,-2.8458,.9394;-.2265,-2.2167,2.3641;1.2797,-1.8585,2.2199;2.2515,-2.4868,-.0663;.2963,-2.7446,-1.7058;1.7566,-2.634,-1.319;3.7465,-2.3364,.3326;-2.1939,-1.21,3.4131;-3.0491,.047,3.4892;2.7341,-1.3977,-3.5964;-2.7947,.9859,4.5936;2.1317,.6405,-4.2303;2.8786,.3132,-5.3364;1.4408,1.9073,-4.0005;.7555,2.1281,-2.7909;1.4282,2.9503,-4.9471;-3.1516,2.7419,5.8411;.114,3.3262,-2.5642;.7708,4.1277,-4.6716;-5.2244,-.3795,.8136;-.6008,5.5765,-3.2472;-5.331,-1.5191,-.1806;-.2586,-3.9213,.8841;-.4306,-2.9668,3.13;-.9831,-.2593,2.0609;.0071,-3.7845,-1.8907;.1159,-2.181,-2.6244;3.0939,.9041,-6.2147;.7339,1.36,-2.0296;1.928,2.8595,-5.9027;-.4198,3.5347,-1.6463;.7384,4.952,-5.3718;-6.1405,-.2696,1.4034;-5.0132,.5736,.3166;-1.5844,5.5243,-3.7169;-.7086,5.7187,-2.1739;-.029,6.4017,-3.6691;-6.1469,-1.3164,-.8801;-5.5406,-2.4641,.3284;-4.4055,-1.6284,-.753;-3.4145,4.2626,7.1979;-4.5884,4.1634,5.9394; 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 R58 R59 R60 R61 R62 R63 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 22 25 26 29 29 30 31 31 32 32 33 33 35 36 37 37 37 38 38 38 39 39 39 18 22 23 27 27 30 15 34 20 24 24 25 13 37 18 20 21 19 25 42 27 29 26 28 34 28 35 36 38 34 58 59 19 40 20 41 23 24 23 43 44 26 28 30 31 45 32 33 35 46 36 47 48 49 39 50 51 52 53 54 55 56 57 1.8291 1.8498 1.7848 1.7689 1.7754 1.7238 1.6901 1.7715 1.2089 1.2497 1.252 1.2248 1.3838 1.4458 1.4652 1.389 1.3958 1.4337 1.362 1.0112 1.2974 1.3871 1.2875 1.3697 1.3167 1.3196 1.3545 1.3562 1.4789 1.3438 1.0082 1.01 1.5645 1.0922 1.5549 1.0913 1.3549 1.5546 1.5147 1.0951 1.0927 1.5222 1.4717 1.3742 1.4612 1.0802 1.4077 1.4086 1.3778 1.0816 1.3763 1.0822 1.0821 1.0821 1.5161 1.0951 1.0955 1.0913 1.088 1.0889 1.0937 1.0937 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A101 A102 A103 A104 A105 18 23 27 15 13 18 18 20 19 19 25 27 9 28 4 35 35 36 34 34 58 1 1 1 10 10 19 11 11 11 18 18 20 5 5 10 10 10 23 1 1 1 23 23 43 2 2 21 6 6 7 8 8 11 13 13 25 2 2 3 14 14 15 12 12 30 3 3 29 29 29 32 31 31 35 31 31 36 4 4 14 16 16 32 16 16 33 9 9 9 39 39 50 16 16 16 52 52 53 37 37 37 55 55 56 1 2 3 4 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 22 27 30 34 37 20 21 21 25 42 42 29 26 34 28 36 38 38 58 59 59 10 19 40 19 40 40 18 20 41 20 41 41 10 19 19 23 24 24 23 43 44 43 44 44 21 22 22 7 21 21 11 26 26 25 28 28 3 12 12 15 26 26 30 31 31 29 45 45 32 33 33 35 46 46 36 47 47 14 17 17 32 48 48 33 49 49 39 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 93.2139 102.4034 88.6165 91.2602 109.8961 95.3233 127.0811 133.8892 122.0781 119.2654 118.6479 111.3683 111.8731 108.713 107.3506 120.0721 120.2749 119.624 121.1108 117.8653 117.3285 110.855 118.7374 109.6166 88.0587 112.6697 115.2252 119.8404 116.5435 107.888 85.1474 112.366 113.8623 132.991 135.7544 91.2217 117.8503 115.3076 126.8014 114.4613 108.64 104.4283 111.5309 109.6438 107.7126 118.1351 114.9886 126.5925 130.5936 115.9832 113.4198 124.3395 121.0315 114.6282 123.0001 119.0435 117.8535 119.1356 126.573 114.2897 121.0306 121.1768 117.7911 115.169 118.6686 126.1576 110.5536 120.2061 129.2383 120.0839 122.7186 117.1968 120.2912 120.2088 119.499 120.2082 121.8141 117.9776 111.6457 123.7636 124.567 121.0684 116.467 122.4645 121.1619 116.3952 122.4429 107.1195 108.79 108.8666 111.7073 111.7169 108.5614 109.2781 108.9301 109.0133 109.9662 110.0448 109.5844 109.4237 110.9646 111.0315 108.3505 108.3672 108.6254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 18 18 18 27 27 23 23 30 30 27 27 34 15 15 37 13 13 13 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 42 42 42 19 19 42 42 29 29 27 27 9 9 34 34 28 28 4 4 36 36 38 38 35 35 38 38 35 35 35 36 36 36 58 58 59 59 1 1 1 10 10 10 40 40 40 11 11 18 18 41 41 10 10 24 24 10 10 23 23 1 1 43 43 44 44 8 8 11 11 13 13 25 25 12 12 31 31 12 12 30 30 29 29 33 33 29 29 32 32 31 31 46 46 31 31 47 47 9 9 9 50 50 50 51 51 51 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 14 14 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 37 37 37 37 37 18 18 18 22 22 22 23 23 27 27 27 27 30 30 15 34 34 13 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 27 27 29 29 26 26 28 28 34 34 28 28 35 35 35 35 36 36 36 36 38 38 38 38 38 38 34 34 34 34 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 39 39 39 39 39 10 19 40 23 43 44 21 22 3 12 2 12 29 45 28 14 17 26 39 50 51 1 19 40 1 19 40 5 19 5 19 23 24 23 24 18 20 41 18 20 41 8 26 8 26 2 3 30 31 25 28 15 26 4 17 14 26 32 48 32 48 33 49 33 49 52 53 54 52 53 54 4 14 4 14 11 20 41 11 20 41 11 20 41 5 10 5 10 5 10 2 22 2 22 6 7 6 7 2 21 2 21 2 21 13 28 13 28 14 15 14 15 3 45 3 45 32 33 32 33 35 46 35 46 36 47 36 47 16 48 16 48 16 49 16 49 55 56 57 55 56 57 55 56 57 55.9228 155.5683 -69.0811 -47.7897 77.5877 -167.6832 -112.9207 72.792 -170.9615 8.5314 -179.9909 0.4559 -0.4863 179.0554 0.0106 -0.0141 -178.3117 -179.5019 -177.3477 -56.4441 61.694 116.1874 -3.9374 -120.5507 -44.4046 -164.5294 78.8573 -174.142 3.9605 -15.7247 162.3779 7.6662 -170.1725 -145.0053 37.1561 118.3375 -141.4362 -11.9121 -60.5845 39.6419 169.166 0.3599 -179.2917 179.2883 -0.3633 -179.7971 -0.283 -0.1108 -179.3553 -3.3468 -179.575 -0.0048 -179.5547 0.0127 178.2941 -0.0058 179.5588 0.2459 -179.8738 178.2803 -1.8394 -0.3135 179.7379 -178.3608 1.6906 -96.079 24.0794 143.6167 81.9643 -157.8774 -38.3401 -13.4736 168.4481 -171.2345 10.6872 8.6317 -109.2945 136.8714 121.4406 3.5144 -110.3197 -124.3343 117.7394 3.9054 53.2535 -124.7573 174.3049 -3.7059 -73.3595 108.6296 -169.4181 4.1298 8.1415 -178.3105 -114.573 64.8271 67.8137 -112.7862 -163.0023 23.2743 73.1521 -100.5713 -46.0639 140.2127 -92.6356 83.6349 87.0287 -96.7009 2.8518 -176.7122 -173.5707 6.8653 0.4538 -179.0349 179.6328 0.1441 1.8524 -178.4569 -177.3007 2.39 179.3379 -0.2833 -0.3695 -179.9907 -179.3951 0.5012 0.304 -179.7997 0.1027 -179.7702 179.7266 -0.1464 0.0312 179.9767 -179.869 0.0765 -179.6959 60.7923 -60.1217 61.267 -58.2448 -179.1589 -60.5597 179.9285 59.0145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00166 0.00219 0.00240 0.00244 0.00279 0.00378 0.00400 0.00477 0.00511 0.00535 0.00637 0.00712 0.00917 0.00920 0.01274 0.01383 0.01412 0.01515 0.01587 0.01668 0.01716 0.01809 0.01855 0.02093 0.02147 0.02271 0.02310 0.02381 0.02432 0.02535 0.02726 0.02883 0.03012 0.03040 0.03152 0.03234 0.03460 0.03584 0.03751 0.03842 0.04313 0.04361 0.04517 0.04720 0.04782 0.04861 0.04976 0.05080 0.05421 0.05624 0.05840 0.06032 0.06134 0.06246 0.06256 0.06653 0.07276 0.09099 0.09536 0.09722 0.09770 0.10790 0.10989 0.11185 0.11874 0.11906 0.12014 0.12447 0.12469 0.12564 0.12637 0.12896 0.13033 0.13383 0.13562 0.14634 0.14793 0.15199 0.15990 0.16375 0.16626 0.16781 0.16791 0.17101 0.17331 0.17520 0.17537 0.17853 0.17925 0.18109 0.18236 0.18706 0.19128 0.19378 0.19536 0.19572 0.19742 0.20347 0.20393 0.21025 0.21293 0.21530 0.21751 0.21790 0.22163 0.22582 0.23157 0.23597 0.24054 0.24453 0.24990 0.26805 0.27195 0.27489 0.27666 0.29201 0.29355 0.29495 0.30506 0.30880 0.31743 0.32241 0.32560 0.33138 0.33256 0.33322 0.33544 0.33907 0.34101 0.34180 0.34230 0.34551 0.34620 0.34759 0.34875 0.35435 0.35618 0.35793 0.36014 0.37103 0.37231 0.37378 0.37413 0.37491 0.37727 0.38078 0.38755 0.43114 0.43889 0.44675 0.45653 0.45828 0.46924 0.47300 0.47332 0.47496 0.48283 0.48475 0.48997 0.49436 0.53148 0.54161 0.54892 0.56677 0.59325 0.60999 0.71043 0.77595 0.82312 0.86270 Angle between quadratic step and forces= 80.97 degrees. 1 2 0.00001371 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 R58 R59 R60 R61 R62 R63 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 A101 A102 A103 A104 A105 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 3.45643 3.49556 3.37271 3.34273 3.35497 3.25751 3.19388 3.34760 2.28448 2.36154 2.36600 2.31455 2.61501 2.73220 2.76878 2.62492 2.63764 2.70928 2.57373 1.91085 2.45170 2.62125 2.43298 2.58840 2.48824 2.49369 2.55963 2.56292 2.79463 2.53942 1.90517 1.90870 2.95654 2.06387 2.93828 2.06233 2.56044 2.93774 2.86239 2.06945 2.06496 2.87662 2.78113 2.59684 2.76131 2.04135 2.66014 2.66178 2.60370 2.04401 2.60087 2.04505 2.04488 2.04483 2.86493 2.06939 2.07017 2.06219 2.05606 2.05781 2.06673 2.06670 2.06680 1.62689 1.78728 1.54665 1.59279 1.91805 1.66371 2.21798 2.33681 2.13066 2.08157 2.07080 1.94374 1.95255 1.89740 1.87362 2.09565 2.09919 2.08783 2.11378 2.05714 2.04777 1.93479 2.07236 1.91317 1.53691 1.96646 2.01106 2.09161 2.03407 1.88300 1.48610 1.96116 1.98727 2.32113 2.36936 1.59212 2.05688 2.01250 2.21310 1.99773 1.89613 1.82262 1.94658 1.91364 1.87994 2.06185 2.00693 2.20946 2.27929 2.02429 1.97955 2.17013 2.11240 2.00064 2.14676 2.07770 2.05693 2.07931 2.20911 1.99473 2.11238 2.11493 2.05584 2.01008 2.07116 2.20186 1.92953 2.09799 2.25563 2.09586 2.14184 2.04547 2.09948 2.09804 2.08565 2.09803 2.12606 2.05910 1.94858 2.16008 2.17410 2.11304 2.03273 2.13741 2.11467 2.03148 2.13703 1.86959 1.89874 1.90008 1.94966 1.94983 1.89475 1.90726 1.90119 1.90264 1.91927 1.92064 1.91261 1.90980 1.93670 1.93787 1.89107 1.89136 1.89587 0.97604 2.71518 -1.20569 -0.83409 1.35416 -2.92662 -1.97084 1.27046 -2.98384 0.14890 -3.14143 0.00796 -0.00849 3.12511 0.00018 -0.00025 -3.11213 -3.13290 -3.09530 -0.98513 1.07676 2.02785 -0.06872 -2.10401 -0.77501 -2.87158 1.37632 -3.03935 0.06912 -0.27445 2.83403 0.13380 -2.97007 -2.53082 0.64850 2.06538 -2.46853 -0.20790 -1.05740 0.69188 2.95250 0.00628 -3.12923 3.12917 -0.00634 -3.13805 -0.00494 -0.00193 -3.13034 -0.05841 -3.13417 -0.00008 -3.13382 0.00022 3.11182 -0.00010 3.13389 0.00429 -3.13939 3.11158 -0.03210 -0.00547 3.13702 -3.11298 0.02951 -1.67689 0.42027 2.50658 1.43055 -2.75548 -0.66916 -0.23516 2.93997 -2.98861 0.18653 0.15065 -1.90755 2.38886 2.11954 0.06134 -1.92544 -2.17004 2.05494 0.06816 0.92945 -2.17743 3.04219 -0.06468 -1.28037 1.89594 -2.95690 0.07208 0.14210 -3.11211 -1.99968 1.13145 1.18357 -1.96849 -2.84493 0.40621 1.27675 -1.75530 -0.80397 2.44717 -1.61680 1.45970 1.51894 -1.68775 0.04977 -3.08421 -3.02938 0.11982 0.00792 -3.12475 3.13518 0.00251 0.03233 -3.11466 -3.09448 0.04171 3.13004 -0.00494 -0.00645 -3.14143 -3.13103 0.00875 0.00531 -3.13810 0.00179 -3.13758 3.13682 -0.00256 0.00054 3.14119 -3.13931 0.00133 -3.13629 1.06103 -1.04932 1.06931 -1.01656 -3.12691 -1.05697 3.14035 1.03000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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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2.66014 2.66178 2.60370 2.04401 2.60087 2.04505 2.04488 2.04483 2.86493 2.06939 2.07017 2.06219 2.05606 2.05781 2.06673 2.06670 2.06680 1.62689 1.78728 1.54665 1.59279 1.91805 1.66371 2.21798 2.33681 2.13066 2.08157 2.07080 1.94374 1.95255 1.89740 1.87362 2.09565 2.09919 2.08783 2.11378 2.05714 2.04777 1.93478 2.07236 1.91317 1.53691 1.96646 2.01106 2.09161 2.03407 1.88300 1.48610 1.96116 1.98727 2.32113 2.36936 1.59212 2.05688 2.01250 2.21310 1.99773 1.89613 1.82262 1.94658 1.91364 1.87994 2.06185 2.00693 2.20946 2.27929 2.02429 1.97955 2.17013 2.11240 2.00064 2.14676 2.07770 2.05693 2.07931 2.20912 1.99473 2.11238 2.11493 2.05584 2.01008 2.07116 2.20186 1.92952 2.09799 2.25563 2.09586 2.14184 2.04547 2.09948 2.09804 2.08565 2.09803 2.12606 2.05910 1.94858 2.16008 2.17411 2.11304 2.03273 2.13741 2.11467 2.03148 2.13703 1.86959 1.89874 1.90008 1.94966 1.94983 1.89475 1.90726 1.90119 1.90264 1.91927 1.92064 1.91261 1.90980 1.93670 1.93787 1.89107 1.89136 1.89587 0.97604 2.71518 -1.20569 -0.83409 1.35416 -2.92662 -1.97084 1.27046 -2.98384 0.14890 -3.14143 0.00796 -0.00849 3.12511 0.00018 -0.00025 -3.11213 -3.13290 -3.09530 -0.98513 1.07677 2.02785 -0.06872 -2.10401 -0.77501 -2.87158 1.37632 -3.03935 0.06912 -0.27445 2.83403 0.13380 -2.97007 -2.53082 0.64850 2.06538 -2.46852 -0.20790 -1.05739 0.69189 2.95251 0.00628 -3.12923 3.12917 -0.00634 -3.13805 -0.00494 -0.00193 -3.13034 -0.05841 -3.13417 -0.00008 -3.13382 0.00022 3.11182 -0.00010 3.13389 0.00429 -3.13939 3.11158 -0.03210 -0.00547 3.13702 -3.11298 0.02951 -1.67687 0.42029 2.50661 1.43057 -2.75546 -0.66914 -0.23515 2.93998 -2.98861 0.18652 0.15065 -1.90755 2.38886 2.11954 0.06134 -1.92544 -2.17004 2.05494 0.06816 0.92945 -2.17743 3.04219 -0.06468 -1.28037 1.89594 -2.95690 0.07208 0.14210 -3.11211 -1.99968 1.13144 1.18357 -1.96849 -2.84493 0.40621 1.27674 -1.75530 -0.80397 2.44717 -1.61680 1.45970 1.51894 -1.68775 0.04978 -3.08421 -3.02938 0.11983 0.00792 -3.12475 3.13518 0.00252 0.03233 -3.11466 -3.09448 0.04171 3.13004 -0.00494 -0.00645 -3.14143 -3.13104 0.00875 0.00531 -3.13810 0.00179 -3.13758 3.13682 -0.00256 0.00054 3.14119 -3.13931 0.00133 -3.13629 1.06103 -1.04932 1.06931 -1.01656 -3.12691 -1.05697 3.14035 1.03000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000072 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.872020e-12 Optimization completed on the basis of negligible forces. -- 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 R58 R59 R60 R61 R62 R63 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 22 25 26 29 29 30 31 31 32 32 33 33 35 36 37 37 37 38 38 38 39 39 39 18 22 23 27 27 30 15 34 20 24 24 25 13 37 18 20 21 19 25 42 27 29 26 28 34 28 35 36 38 34 58 59 19 40 20 41 23 24 23 43 44 26 28 30 31 45 32 33 35 46 36 47 48 49 39 50 51 52 53 54 55 56 57 1.8291 1.8498 1.7848 1.7689 1.7754 1.7238 1.6901 1.7715 1.2089 1.2497 1.252 1.2248 1.3838 1.4458 1.4652 1.389 1.3958 1.4337 1.362 1.0112 1.2974 1.3871 1.2875 1.3697 1.3167 1.3196 1.3545 1.3562 1.4789 1.3438 1.0082 1.01 1.5645 1.0922 1.5549 1.0913 1.3549 1.5546 1.5147 1.0951 1.0927 1.5222 1.4717 1.3742 1.4612 1.0802 1.4077 1.4086 1.3778 1.0816 1.3763 1.0822 1.0821 1.0821 1.5161 1.0951 1.0955 1.0913 1.088 1.0889 1.0937 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 18 23 27 15 13 18 18 20 19 19 25 27 9 28 4 35 35 36 34 34 58 1 1 1 10 10 19 11 11 11 18 18 20 5 5 10 10 10 23 1 1 1 23 23 43 2 2 21 6 6 7 8 8 11 13 13 25 2 2 3 14 14 15 12 12 30 3 3 29 29 29 32 31 31 35 31 31 36 4 4 14 16 16 32 16 16 33 9 9 9 39 39 50 16 16 16 52 52 53 37 37 37 55 55 56 1 2 3 4 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 22 27 30 34 37 20 21 21 25 42 42 29 26 34 28 36 38 38 58 59 59 10 19 40 19 40 40 18 20 41 20 41 41 10 19 19 23 24 24 23 43 44 43 44 44 21 22 22 7 21 21 11 26 26 25 28 28 3 12 12 15 26 26 30 31 31 29 45 45 32 33 33 35 46 46 36 47 47 14 17 17 32 48 48 33 49 49 39 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 93.2139 102.4034 88.6165 91.2602 109.8961 95.3233 127.0811 133.8892 122.0781 119.2654 118.6479 111.3683 111.8731 108.713 107.3506 120.0721 120.2749 119.624 121.1108 117.8653 117.3285 110.855 118.7374 109.6166 88.0587 112.6697 115.2252 119.8404 116.5435 107.888 85.1474 112.366 113.8623 132.991 135.7544 91.2217 117.8503 115.3076 126.8014 114.4613 108.64 104.4283 111.5309 109.6438 107.7126 118.1351 114.9886 126.5925 130.5936 115.9832 113.4198 124.3395 121.0315 114.6282 123.0001 119.0435 117.8535 119.1356 126.573 114.2897 121.0306 121.1768 117.7911 115.169 118.6686 126.1576 110.5536 120.2061 129.2383 120.0839 122.7186 117.1968 120.2912 120.2088 119.499 120.2082 121.8141 117.9776 111.6457 123.7636 124.567 121.0684 116.467 122.4645 121.1619 116.3952 122.4429 107.1195 108.79 108.8666 111.7073 111.7169 108.5614 109.2781 108.9301 109.0133 109.9662 110.0448 109.5844 109.4237 110.9646 111.0315 108.3505 108.3672 108.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 18 18 18 27 27 23 23 30 30 27 27 34 15 15 37 13 13 13 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 42 42 42 19 19 42 42 29 29 27 27 9 9 34 34 28 28 4 4 36 36 38 38 35 35 38 38 35 35 35 36 36 36 58 58 59 59 1 1 1 10 10 10 40 40 40 11 11 18 18 41 41 10 10 24 24 10 10 23 23 1 1 43 43 44 44 8 8 11 11 13 13 25 25 12 12 31 31 12 12 30 30 29 29 33 33 29 29 32 32 31 31 46 46 31 31 47 47 9 9 9 50 50 50 51 51 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 14 14 14 14 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 37 37 37 37 18 18 18 22 22 22 23 23 27 27 27 27 30 30 15 34 34 13 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 27 27 29 29 26 26 28 28 34 34 28 28 35 35 35 35 36 36 36 36 38 38 38 38 38 38 34 34 34 34 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 39 39 39 39 10 19 40 23 43 44 21 22 3 12 2 12 29 45 28 14 17 26 39 50 51 1 19 40 1 19 40 5 19 5 19 23 24 23 24 18 20 41 18 20 41 8 26 8 26 2 3 30 31 25 28 15 26 4 17 14 26 32 48 32 48 33 49 33 49 52 53 54 52 53 54 4 14 4 14 11 20 41 11 20 41 11 20 41 5 10 5 10 5 10 2 22 2 22 6 7 6 7 2 21 2 21 2 21 13 28 13 28 14 15 14 15 3 45 3 45 32 33 32 33 35 46 35 46 36 47 36 47 16 48 16 48 16 49 16 49 55 56 57 55 56 57 55 56 55.9228 155.5683 -69.0811 -47.7897 77.5877 -167.6832 -112.9207 72.792 -170.9615 8.5314 -179.9909 0.4559 -0.4863 179.0554 0.0106 -0.0141 -178.3117 -179.5019 -177.3477 -56.4441 61.694 116.1874 -3.9374 -120.5507 -44.4046 -164.5294 78.8573 -174.142 3.9605 -15.7247 162.3779 7.6662 -170.1725 -145.0053 37.1561 118.3375 -141.4362 -11.9121 -60.5845 39.6419 169.166 0.3599 -179.2917 179.2883 -0.3633 -179.7971 -0.283 -0.1108 -179.3553 -3.3468 -179.575 -0.0048 -179.5547 0.0127 178.2941 -0.0058 179.5588 0.2459 -179.8738 178.2803 -1.8394 -0.3135 179.7379 -178.3608 1.6906 -96.079 24.0794 143.6167 81.9643 -157.8774 -38.3401 -13.4736 168.4481 -171.2345 10.6872 8.6317 -109.2945 136.8714 121.4406 3.5144 -110.3197 -124.3343 117.7394 3.9054 53.2535 -124.7573 174.3049 -3.7059 -73.3595 108.6296 -169.4181 4.1298 8.1415 -178.3105 -114.573 64.8271 67.8137 -112.7862 -163.0023 23.2743 73.1521 -100.5713 -46.0639 140.2127 -92.6356 83.6349 87.0287 -96.7009 2.8518 -176.7122 -173.5707 6.8653 0.4538 -179.0349 179.6328 0.1441 1.8524 -178.4569 -177.3007 2.39 179.3379 -0.2833 -0.3695 -179.9907 -179.3951 0.5012 0.304 -179.7997 0.1027 -179.7702 179.7266 -0.1464 0.0312 179.9767 -179.869 0.0765 -179.6959 60.7923 -60.1217 61.267 -58.2448 -179.1589 -60.5597 179.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 59 59 59 1.00e+00 60 F 0.0931834 0.0428019 0.0360581 1 -3257.23655985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 8.50D-14 1.00D-09 XBig12= 5.39D+02 7.59D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 8.50D-14 1.00D-09 XBig12= 1.07D+02 2.34D+00. 177 vectors produced by pass 2 Test12= 8.50D-14 1.00D-09 XBig12= 1.39D+00 1.62D-01. 177 vectors produced by pass 3 Test12= 8.50D-14 1.00D-09 XBig12= 1.54D-02 1.24D-02. 177 vectors produced by pass 4 Test12= 8.50D-14 1.00D-09 XBig12= 4.16D-05 4.81D-04. 156 vectors produced by pass 5 Test12= 8.50D-14 1.00D-09 XBig12= 5.39D-08 1.25D-05. 61 vectors produced by pass 6 Test12= 8.50D-14 1.00D-09 XBig12= 6.35D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 8.50D-14 1.00D-09 XBig12= 6.89D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1105 with 180 vectors. Isotropic polarizability for W= 0.000000 525.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT67052.700S 2021-11-11T21:02:53.000 -19.15164 -19.14096 -19.07197 -19.07177 -14.46525 -14.40835 -14.39224 -14.38725 -14.37818 -14.36119 -14.35653 -14.33952 -10.31700 -10.31237 -10.30840 -10.29440 -10.28304 -10.28290 -10.27677 -10.26854 -10.26406 -10.26353 -10.25788 -10.25560 -10.25284 -10.25187 -10.24726 -10.24148 -10.24099 -10.24024 -10.23674 -10.23190 -10.22756 -10.18281 -7.99897 -7.99785 -7.97166 -7.94951 -5.96301 -5.96299 -5.95922 -5.95852 -5.95596 -5.95356 -5.93713 -5.93251 -5.92687 -5.91431 -5.91148 -5.90403 -1.10709 -1.06730 -1.05730 -1.04586 -1.02057 -1.00934 -0.99288 -0.99049 -0.94841 -0.94520 -0.92102 -0.89531 -0.87882 -0.87147 -0.84905 -0.82551 -0.81963 -0.80830 -0.80193 -0.78259 -0.77056 -0.74799 -0.73746 -0.71134 -0.69770 -0.69563 -0.67276 -0.66200 -0.64723 -0.63048 -0.61712 -0.61408 -0.61002 -0.60726 -0.58331 -0.57240 -0.56340 -0.56010 -0.55210 -0.53443 -0.52956 -0.52335 -0.51303 -0.50714 -0.50591 -0.50463 -0.50020 -0.48955 -0.48685 -0.48248 -0.48174 -0.46914 -0.46636 -0.45834 -0.45400 -0.44997 -0.44825 -0.44411 -0.43438 -0.43192 -0.43049 -0.42800 -0.42510 -0.41639 -0.41426 -0.41063 -0.40859 -0.40313 -0.40000 -0.39711 -0.38835 -0.38617 -0.38291 -0.37910 -0.37070 -0.37057 -0.36941 -0.36805 -0.35275 -0.35046 -0.34061 -0.33072 -0.31506 -0.31354 -0.31182 -0.31027 -0.30440 -0.29883 -0.29747 -0.28944 -0.28749 -0.27296 -0.26703 -0.25982 -0.24779 -0.24533 -0.23497 -0.23145 -0.22734 -0.21955 -0.21053 -0.10066 -0.06068 -0.05519 -0.03915 -0.03016 -0.01189 -0.00568 -0.00392 -0.00031 0.01205 0.02501 0.03068 0.04026 0.05125 0.05781 0.06625 0.06685 0.07875 0.08510 0.08710 0.09436 0.09950 0.10137 0.10590 0.11164 0.11293 0.11999 0.12064 0.12471 0.12665 0.13135 0.13835 0.14724 0.14932 0.15253 0.15465 0.15835 0.15957 0.16217 0.17042 0.17253 0.17750 0.18389 0.19102 0.19245 0.19780 0.21501 0.21740 0.22028 0.22624 0.23229 0.23642 0.24227 0.24450 0.25538 0.25906 0.26355 0.27081 0.28030 0.28181 0.29357 0.29932 0.30125 0.31077 0.31516 0.32516 0.32859 0.33961 0.34238 0.34874 0.35047 0.35985 0.36100 0.36696 0.37066 0.37557 0.38151 0.38449 0.38983 0.39397 0.39522 0.40186 0.40793 0.42368 0.42822 0.42913 0.43947 0.44988 0.45392 0.45770 0.46308 0.47035 0.47842 0.48675 0.49303 0.49858 0.50639 0.51087 0.51675 0.52751 0.52834 0.53045 0.53238 0.53707 0.53921 0.54045 0.54437 0.54566 0.54710 0.55383 0.55435 0.55588 0.55732 0.56712 0.56982 0.57449 0.57918 0.58375 0.59173 0.59871 0.60369 0.60604 0.61777 0.62004 0.62383 0.62782 0.62993 0.63398 0.63739 0.64581 0.64805 0.65231 0.65677 0.66111 0.66217 0.66674 0.67606 0.68375 0.69419 0.69834 0.70056 0.70203 0.71059 0.71583 0.72292 0.73161 0.73631 0.73858 0.74378 0.74926 0.75483 0.75854 0.75994 0.76516 0.77435 0.77672 0.77960 0.78563 0.79121 0.79241 0.79996 0.80126 0.80721 0.80941 0.81419 0.81653 0.82221 0.82646 0.83204 0.83682 0.84307 0.84414 0.84906 0.85054 0.85361 0.86272 0.86408 0.86654 0.86693 0.86908 0.87225 0.87551 0.87984 0.88443 0.88679 0.89182 0.89635 0.90189 0.90544 0.90961 0.91063 0.91403 0.91718 0.92062 0.92298 0.92867 0.93102 0.93188 0.94135 0.94470 0.94960 0.95914 0.96803 0.97018 0.97468 0.97862 0.98536 0.99179 0.99589 1.00528 1.00884 1.01877 1.02006 1.02334 1.02557 1.03756 1.04496 1.04991 1.05609 1.06128 1.07007 1.07423 1.08574 1.08944 1.09666 1.10169 1.10818 1.10929 1.12757 1.13228 1.13449 1.14222 1.15468 1.15672 1.16561 1.17370 1.17903 1.18916 1.19233 1.20769 1.21422 1.22698 1.23595 1.25438 1.25926 1.26554 1.27051 1.27333 1.28734 1.29263 1.30470 1.30890 1.31609 1.32430 1.32465 1.33419 1.34431 1.34933 1.34987 1.35706 1.36298 1.37490 1.37690 1.39177 1.39853 1.40417 1.40632 1.41153 1.44048 1.45143 1.46261 1.46463 1.48428 1.48752 1.48987 1.49664 1.50215 1.52168 1.53695 1.53851 1.54087 1.56373 1.57105 1.57786 1.60375 1.60884 1.62397 1.63080 1.63292 1.64309 1.64745 1.65359 1.66025 1.66696 1.66975 1.67612 1.67936 1.69383 1.70418 1.71184 1.72262 1.72313 1.73652 1.74320 1.76229 1.77028 1.77056 1.77480 1.78209 1.79353 1.80189 1.80536 1.81101 1.81508 1.82386 1.83180 1.83280 1.83650 1.84281 1.85298 1.85917 1.86836 1.87359 1.87999 1.88096 1.88738 1.89646 1.90818 1.90973 1.91177 1.91323 1.91693 1.92140 1.92277 1.93109 1.94924 1.95547 1.96456 1.97013 1.97581 1.97936 1.98482 1.99777 2.00120 2.01232 2.01625 2.02067 2.02799 2.03029 2.03623 2.03652 2.04274 2.04327 2.04711 2.05276 2.05813 2.07191 2.07701 2.08105 2.08655 2.09274 2.09760 2.10308 2.10443 2.10863 2.12330 2.13574 2.14452 2.15156 2.16160 2.16854 2.17800 2.18543 2.19020 2.19858 2.21096 2.21297 2.22742 2.22993 2.23875 2.24284 2.25297 2.25755 2.26237 2.26386 2.27518 2.27870 2.28662 2.28842 2.29653 2.31674 2.32187 2.33379 2.33980 2.34737 2.35338 2.36352 2.36428 2.37383 2.38467 2.39296 2.39927 2.40987 2.42105 2.43242 2.43668 2.44076 2.45139 2.45819 2.46067 2.46872 2.47232 2.47911 2.48153 2.48622 2.49583 2.50286 2.50938 2.51129 2.52998 2.53941 2.54981 2.56104 2.56408 2.57011 2.57821 2.58415 2.58861 2.59711 2.60949 2.61484 2.62571 2.63032 2.64107 2.64915 2.65980 2.66214 2.66341 2.67620 2.69180 2.69636 2.69875 2.71557 2.71659 2.72049 2.72465 2.72568 2.74713 2.76130 2.76649 2.77689 2.78581 2.79740 2.80406 2.81662 2.81816 2.83200 2.84206 2.84788 2.85508 2.87386 2.87657 2.87962 2.89242 2.89645 2.91444 2.91852 2.93941 2.94419 2.94997 2.97339 2.97884 2.99516 3.00326 3.01946 3.03203 3.03428 3.10543 3.10847 3.11839 3.14117 3.14549 3.18116 3.18974 3.19758 3.22169 3.24781 3.25540 3.28222 3.29360 3.30956 3.31723 3.33775 3.34180 3.38794 3.38988 3.41741 3.43666 3.44106 3.44348 3.46119 3.49577 3.50832 3.51471 3.52579 3.81813 3.85406 3.87157 3.90750 3.93991 3.95097 3.95266 3.95816 3.98801 4.02403 4.04273 4.04987 4.06909 4.11388 4.11853 4.12664 4.14533 4.17191 4.18168 4.19087 4.20895 4.25850 4.27372 4.30239 4.31362 4.33196 4.34946 4.36211 4.39884 4.40356 4.41997 4.47502 4.49044 4.51277 4.58221 4.58776 4.61818 4.66221 4.77576 4.94043 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 55 56 57 58 59 S S S S O O O O O N N N N N N 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 0.087154 0.192962 0.320087 0.361754 -0.498270 -0.623761 -0.626081 -0.528418 -0.405919 -0.488150 -0.490591 -0.458244 -0.199889 -0.502581 -0.591917 -0.414796 -0.620826 -0.067452 -0.061267 0.591155 0.294067 -0.369571 -0.203808 0.476181 0.583678 0.175209 -0.083205 0.451784 0.270393 -0.323353 0.138132 -0.142973 -0.149724 0.311135 0.181951 0.174621 0.080074 -0.203133 -0.355361 0.176804 0.180734 0.307641 0.170671 0.167768 0.186809 0.167982 0.162364 0.195752 0.195784 0.118952 0.117435 0.190842 0.176213 0.179853 0.127115 0.126426 0.130415 0.321710 0.317681 -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 33 34 35 36 37 38 39 S S S S O O O O O N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C 0.087154 0.192962 0.320087 0.361754 -0.498270 -0.623761 -0.626081 -0.528418 -0.405919 -0.488150 -0.182950 -0.458244 -0.199889 -0.502581 -0.591917 -0.414796 0.018566 0.109352 0.119467 0.591155 0.294067 -0.031132 -0.203808 0.476181 0.583678 0.175209 -0.083205 0.451784 0.270393 -0.136544 0.138132 0.025009 0.012640 0.311135 0.377703 0.370405 0.316461 0.343775 0.028595 -0.00000 454.147 -102.273 535.884 -27.414 36.059 587.819 537.995 -112.118 626.833 -15.763 35.268 683.318 -4.6626 -0.0030 -0.0019 -0.0012 1.3405 4.8592 7.8393 10.6930 14.0092 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6490 10.2708 13.0838 19.6601 23.6202 30.0586 34.7278 41.0640 46.0754 48.2263 49.3409 57.5817 68.8432 70.5494 71.5718 80.5049 93.2179 103.5894 113.6693 124.3534 135.8380 142.3083 157.2953 173.1401 179.9529 187.7404 217.8315 225.9028 232.3373 238.7730 243.9204 250.0427 257.3706 267.6765 274.1048 287.3689 292.5631 310.8155 317.4030 321.9816 328.8478 344.9834 368.6286 391.3449 400.8341 407.1409 413.3245 414.4984 447.2341 455.4819 471.0785 495.2000 497.0602 507.1501 521.0183 553.6337 566.0939 588.8307 594.8624 605.2612 618.5351 652.7951 655.0040 661.9829 669.7343 678.0390 681.4182 692.8508 709.7363 719.1373 736.1253 749.6877 756.0913 774.2829 779.4104 781.1701 784.6530 799.8738 810.2110 821.3921 839.4848 856.0131 856.8975 861.9970 878.4130 893.9927 914.5738 923.0976 942.5604 971.6637 985.2335 1003.5959 1004.5222 1007.9687 1021.3415 1025.5749 1054.0830 1065.6697 1068.1089 1087.4094 1094.5277 1100.5645 1137.1930 1149.1033 1153.2143 1171.0973 1181.1316 1183.8836 1198.6050 1203.4778 1215.8012 1216.6213 1241.4654 1258.8835 1266.7144 1276.0987 1289.3915 1290.9401 1304.1475 1314.9730 1316.6779 1352.8316 1364.5600 1366.5910 1381.8834 1386.3842 1395.9075 1426.1546 1429.0545 1457.7040 1460.8105 1486.2921 1487.9170 1493.0102 1497.2011 1499.2198 1501.4142 1509.5319 1529.7795 1529.8170 1552.1562 1569.2435 1575.7417 1604.0383 1630.7896 1650.1567 1663.0638 1688.5008 1740.9674 1755.4340 1844.2804 3048.5417 3057.3244 3062.2014 3093.3868 3095.3310 3104.9516 3125.4383 3135.5377 3135.5651 3136.3207 3182.9244 3205.0638 3245.5846 3252.6815 3259.6234 3263.2626 3281.8442 3601.1639 3626.2790 3727.6726 7.3240 5.9050 7.1709 7.8121 7.0685 6.3176 9.4052 7.4396 3.4570 3.2019 4.4127 4.6321 4.2028 9.0887 2.7116 1.4984 6.7913 8.7025 7.8117 7.4675 7.8913 8.3439 6.6212 4.1714 8.1517 8.0322 4.8131 6.8687 6.7543 4.8866 1.4141 1.5409 2.9764 8.0381 7.5077 8.8150 6.2739 6.8028 4.6530 8.5537 12.1872 5.6293 7.9712 5.9308 4.1411 4.7965 2.8545 1.2739 5.3447 9.5047 4.2282 1.8825 3.1265 4.3316 7.0613 5.7759 5.7391 4.8706 6.9032 6.8200 5.8533 9.1617 5.1101 8.3660 5.0709 8.3579 8.2411 6.6350 6.7709 8.5684 2.1792 6.6199 10.2164 10.8563 7.9252 1.5989 8.3599 5.7908 8.1831 1.0840 7.3289 1.4430 4.6406 4.3672 1.5047 2.0880 6.4206 3.6303 4.6540 3.5977 1.3328 6.7141 1.3430 9.5852 5.5716 4.5555 4.0674 3.0338 2.5010 2.1236 1.7421 5.5876 2.6831 2.3732 1.3432 2.9999 1.2769 1.5068 1.2870 2.5596 1.7942 4.1384 1.2336 1.7506 1.5010 1.8807 1.1160 1.6655 1.3090 3.9266 2.6862 2.0934 5.7359 7.2772 1.7219 4.7626 1.2514 2.6625 2.1152 1.1057 1.2174 1.5343 1.0385 1.0843 10.1395 5.3543 1.0537 1.9540 2.7667 1.1097 1.9688 3.1345 2.6874 5.8899 9.3519 1.6861 11.3834 5.0523 12.9725 10.2302 12.9462 1.0567 1.0353 1.0630 1.0329 1.1093 1.0878 1.1014 1.0905 1.0965 1.1048 1.1059 1.1078 1.0905 1.0909 1.0971 1.0979 1.0951 1.0465 1.0789 1.1046 0.0003 0.0004 0.0007 0.0018 0.0023 0.0034 0.0067 0.0074 0.0043 0.0044 0.0063 0.0090 0.0117 0.0267 0.0082 0.0057 0.0348 0.0550 0.0595 0.0680 0.0858 0.0996 0.0965 0.0737 0.1555 0.1668 0.1346 0.2065 0.2148 0.1641 0.0496 0.0568 0.1162 0.3393 0.3323 0.4289 0.3164 0.3872 0.2762 0.5225 0.7765 0.3947 0.6382 0.5352 0.3920 0.4685 0.2873 0.1290 0.6299 1.1618 0.5528 0.2720 0.4551 0.6564 1.1294 1.0431 1.0836 0.9950 1.4392 1.4721 1.3194 2.3003 1.2917 2.1600 1.3401 2.2639 2.2546 1.8766 2.0095 2.6108 0.6957 2.1921 3.4411 3.8347 2.8366 0.5749 3.0325 2.1829 3.1649 0.4309 3.0431 0.6230 2.0076 1.9119 0.6841 0.9832 3.1642 1.8226 2.4361 2.0013 0.7622 3.9843 0.7984 5.7378 3.4243 2.8231 2.6627 2.0299 1.6811 1.4795 1.2296 3.9876 2.0443 1.8463 1.0525 2.4241 1.0496 1.2443 1.0894 2.1842 1.5626 3.6090 1.1202 1.6346 1.4191 1.8045 1.0932 1.6353 1.3117 4.0004 2.7438 2.2573 6.2926 8.0074 1.9373 5.3934 1.4367 3.1906 2.5451 1.3843 1.5307 1.9969 1.3547 1.4240 13.3915 7.0906 1.3995 2.6233 3.8148 1.5301 2.7946 4.5478 3.9315 8.9287 14.6537 2.7050 18.5498 8.4867 23.1662 18.5739 25.9445 5.7859 5.7018 5.8731 5.8234 6.2618 6.1789 6.3388 6.3170 6.3516 6.4027 6.6012 6.7048 6.7678 6.7999 6.8678 6.8884 6.9491 7.9964 8.3589 9.0431 1.2664 2.5644 4.6060 3.4871 14.3635 3.0957 3.2574 2.1466 1.9495 1.8811 7.3081 3.0247 3.8308 2.6576 3.5266 0.5336 0.9483 5.6685 3.0727 0.7438 3.8659 8.8054 1.1677 11.6655 3.2996 3.7123 10.8092 5.5075 3.5311 104.8931 291.8089 5.8272 21.7603 8.9141 12.1676 14.6052 7.7677 14.9754 4.5011 28.1811 3.8041 5.5873 7.2513 7.1127 0.7586 1.0297 0.0217 18.5052 8.6325 3.2844 21.3747 70.1963 53.6033 10.6347 5.1726 5.0026 23.8326 30.7219 4.1581 3.0511 3.3973 12.3625 2.7180 15.5545 12.2405 19.2319 17.8630 13.7003 16.3009 38.6322 8.4917 37.3194 13.3372 105.9871 19.2407 54.1269 45.5955 39.2022 12.0062 1.9580 48.0052 17.0807 55.7661 8.4269 30.0753 27.7192 22.8902 32.6889 85.7765 72.2002 0.0241 39.8129 0.3406 185.5854 140.4035 150.8288 448.8432 120.0356 0.0727 20.1358 6.9874 35.6120 25.5966 56.3984 26.0695 107.7637 9.5545 5.0700 3.9356 104.2511 58.7490 166.0489 33.6501 10.3240 45.5079 29.3661 0.6308 94.8597 17.2004 98.5044 12.3472 339.9047 7.8513 312.5574 18.4273 530.0332 47.0771 132.4230 180.1320 12.1701 36.7973 14.0331 6.4556 18.8594 106.2886 106.9682 6.0358 75.9190 41.3659 18.2339 608.9990 429.3193 163.1023 35.8151 175.6381 481.6390 19.9301 601.7986 667.2953 507.4548 1144.9939 75.5160 20.1238 28.9638 18.5366 32.6543 28.8402 2.8116 32.3239 14.8034 49.5525 2.6342 1.8780 0.8224 0.9893 2.5608 4.9526 10.4956 192.4299 70.4287 116.1379 0.01 0.02 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.03 -0.10 -0.13 0.17 0.02 0.05 0.00 0.00 0.05 -0.01 0.02 0.05 0.00 -0.01 0.00 -0.03 0.06 0.11 -0.05 0.02 0.04 0.01 0.02 0.04 0.02 0.00 -0.02 -0.03 0.04 0.06 0.00 -0.03 -0.04 0.10 -0.06 -0.07 0.11 0.00 -0.02 -0.12 -0.08 -0.10 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