Gaussian 16 GINC-EXP-7-04 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 29-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FOpt # opt=calcfc freq rb3lyp/genecp em=gd3 scrf=(smd,solvent=ethylethanoate) 632.0364000000002 0 1 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,3.3518,-.9354;2.226,3.9256,.8378;.2284,3.1374,.9692;.2125,3.7599,-2.0091;-1.1542,.7303,.0982;-1.9956,-1.5291,.0007;-.5913,-2.0386,1.4349;-.6521,-1.8785,-1.5437;-3.3652,-.8752,-1.3999;-3.3043,-1.0303,1.5148;.1273,.2494,-1.4594;.2025,.085,1.5383;-2.5688,1.2494,-1.3082;-2.5082,1.0952,1.6141;-3.3591,.348,-1.7432;-3.282,.1521,1.9818;.1585,-1.1353,1.9168;.0656,-.9215,-1.9685;-4.2899,.4878,3.0576;-4.6417,-.4217,3.5478;-3.8491,1.1748,3.7839;-5.1451,.9916,2.5921;1.1248,-1.5517,3.0009;1.4048,-.6937,3.6151;.6823,-2.3397,3.614;2.0253,-1.9518,2.5216;.9636,-1.1938,-3.1515;1.9249,-1.5617,-2.7767;.5227,-1.9625,-3.7895;1.1366,-.2739,-3.7139;-4.4026,.7953,-2.7409;-5.2161,1.2925,-2.2;-3.9697,1.5202,-3.4348;-4.8077,-.0626,-3.2803;-.2965,2.8451,.1469;3.1484,3.1498,.6278;3.6191,2.7999,-.7702;3.8382,2.3854,1.739;3.4738,1.2769,-1.0036;4.678,3.082,-.863;3.0416,3.3737,-1.5005;3.6688,.8691,1.4908;4.9082,2.6391,1.7326;3.4146,2.6875,2.701;4.1838,.4523,.0942;3.8826,1.0189,-1.9874;2.4086,1.0207,-1.0299;4.1984,.3065,2.2684;2.6058,.616,1.5766;5.2577,.6895,.0496;4.0193,-1.0414,-.1258;5.1243,-1.8823,-.3006;2.7392,-1.6148,-.1431;4.955,-3.2575,-.4867;6.1266,-1.4591,-.2908;2.5613,-2.9863,-.3267;1.8737,-.9764,-.0181;3.6744,-3.8142,-.4995;5.8263,-3.8933,-.6216;1.5535,-3.3922,-.3384;3.5441,-4.8832,-.6441; g16 Output=TS2_Conf1_3_Fragmented_EtAc.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/genecp em=gd3 scrf=(smd,solvent=ethylethanoat 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=118,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Add virtual bond connecting atoms H3 and O2 Dist= 4.07D+00. Add virtual bond connecting atoms N35 and Rh5 Dist= 4.31D+00. 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 R64 R65 R66 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1662 1.234 2.1515 1.2235 1.0184 2.4129 2.0736 2.081 2.0612 2.065 2.2826 2.0708 2.0766 2.0652 2.0625 1.2691 1.2694 1.2705 1.2715 1.2783 1.2784 1.2753 1.2742 1.5115 1.5119 1.5107 1.51 1.0915 1.0926 1.0963 1.0917 1.0921 1.0958 1.0954 1.0919 1.0921 1.0962 1.0928 1.0913 1.516 1.5148 1.5476 1.0997 1.0937 1.5458 1.0996 1.0938 1.5457 1.0962 1.0959 1.5458 1.0962 1.096 1.1007 1.5187 1.3995 1.4028 1.398 1.088 1.3951 1.0828 1.3964 1.087 1.3979 1.0865 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 3 2 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 118.5627 122.3091 88.1671 87.9902 88.2216 88.0807 92.5782 88.2822 89.9227 88.5248 91.5797 90.3666 92.2395 93.8401 88.047 87.8215 87.8309 88.0031 92.0039 88.934 88.7357 90.0261 119.2468 119.1979 119.0085 118.9087 118.7977 118.5864 118.6864 118.6355 126.2512 117.3855 116.3502 126.3675 117.1405 116.4771 125.9653 117.0129 116.9781 125.7755 117.5437 116.6477 110.4495 110.0971 108.6615 110.8156 108.8025 107.9421 110.5585 110.039 108.2028 110.7981 108.7996 108.3672 108.3272 110.1583 110.2288 108.5325 108.666 110.8599 108.7118 109.9934 110.4796 107.843 108.9644 110.7779 117.4951 117.0917 118.4808 122.5948 122.5067 114.7447 109.6981 108.5167 109.3177 109.2759 111.4651 108.5097 109.1028 108.8122 109.2346 109.3909 111.6989 108.5544 112.0065 109.3936 108.963 109.9067 109.8019 106.617 111.902 109.6688 108.6776 109.9708 109.367 107.1272 110.1702 107.7243 111.8425 107.6693 111.1007 108.1626 121.5712 120.1755 118.2495 120.7989 119.5064 119.6947 121.325 119.1403 119.5333 120.2957 119.6539 120.0504 119.7941 119.1405 121.0644 119.5366 120.2265 120.2369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 4 6 11 12 7 8 4 6 11 12 7 8 1 5 5 5 6 6 1 5 5 5 6 6 35 35 14 13 9 10 35 35 14 13 9 10 2 11 6 6 5 5 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 185.8936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0897 176.2478 176.2118 175.8779 175.8246 181.8339 180.5177 181.236 179.017 180.8973 178.9182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -75.3651 90.1912 -85.0615 -24.4827 125.5664 92.4669 0.386 -88.4304 -178.5322 -0.1787 -92.2595 178.9241 88.8222 -179.1957 88.7234 -0.093 -90.1948 -88.7691 179.15 90.3336 0.2318 2.1864 90.0909 -86.0885 -178.3313 -1.9784 -90.0519 86.1523 179.9544 0.2923 88.5111 -87.7761 178.3664 -0.5941 -88.6319 87.6142 179.8834 36.3397 -113.829 128.9168 -21.2519 -51.9381 157.8932 -142.4562 67.3751 2.4338 90.1843 -85.6041 -3.135 -91.1031 84.742 -0.0736 -87.941 87.927 0.0479 88.1305 -87.7809 -4.9801 177.5065 6.0882 -176.0796 0.3487 -178.2842 -0.5721 177.9675 -5.5965 176.5541 4.7334 -177.7524 -0.4603 178.1851 0.851 -177.6972 100.4265 -141.7018 -19.0961 -78.3433 39.5285 162.1341 21.6612 144.3643 -97.6141 -159.6525 -36.9494 81.0722 -156.524 -33.809 84.4216 25.7342 148.4492 -93.3202 -88.846 29.7268 152.3785 89.1863 -152.2409 -29.5892 -120.0851 120.595 2.4194 55.5072 -63.8126 178.0118 119.3939 -121.3199 -2.967 -56.2029 63.0834 -178.5637 -53.8014 -175.9159 67.8824 65.0513 -57.0633 -173.2649 -175.0215 62.8639 -53.3378 55.465 177.7832 -65.4117 -63.4613 58.857 175.6621 176.3315 -61.3503 55.4549 54.9679 -62.2174 179.0536 176.7889 59.6036 -59.1254 -66.2331 176.5816 57.8526 -55.9577 61.2618 179.5289 -178.1033 -60.8839 57.3832 64.5183 -178.2623 -59.9952 120.3615 -60.3606 -116.0757 63.2021 1.8929 -178.8292 179.2583 -0.717 -0.0331 179.9916 -179.1925 1.2327 0.109 -179.4657 -0.0619 179.9414 179.9134 -0.0834 -0.0897 -179.7303 179.4835 -0.1572 0.0822 -179.9934 -179.9211 0.0034 -0.0074 -179.9318 179.6262 -0.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00015 0.00034 0.00046 0.00101 0.00158 0.00299 0.00317 0.00400 0.00481 0.00518 0.00696 0.00719 0.00826 0.01009 0.01128 0.01238 0.01295 0.01410 0.01441 0.01533 0.01700 0.01729 0.01782 0.01933 0.01964 0.02187 0.02457 0.02559 0.02643 0.02823 0.02869 0.03025 0.03120 0.03374 0.03431 0.03571 0.03711 0.03871 0.03897 0.04023 0.04108 0.04140 0.04254 0.04431 0.04466 0.04599 0.04709 0.04909 0.05053 0.05147 0.05498 0.05517 0.05568 0.05608 0.05663 0.05863 0.05892 0.05915 0.05966 0.06099 0.06125 0.06288 0.06328 0.06786 0.07176 0.07376 0.07546 0.07779 0.07907 0.07990 0.08284 0.08591 0.08672 0.09109 0.09462 0.09583 0.11044 0.11499 0.11569 0.11802 0.12121 0.12282 0.12401 0.12542 0.12723 0.12815 0.12816 0.12892 0.13022 0.13257 0.13474 0.13837 0.14027 0.14142 0.14181 0.14302 0.14348 0.14471 0.14529 0.14971 0.15313 0.16262 0.16950 0.17909 0.18443 0.19228 0.19400 0.19460 0.20415 0.20809 0.20950 0.21110 0.21206 0.21550 0.21560 0.21948 0.22557 0.22711 0.23077 0.24323 0.25055 0.25510 0.28406 0.28414 0.29598 0.29706 0.30250 0.30433 0.30511 0.31353 0.31956 0.33078 0.33179 0.33369 0.33509 0.33592 0.34106 0.34190 0.34265 0.34357 0.34503 0.34665 0.34769 0.35009 0.35035 0.35052 0.35220 0.35236 0.35406 0.35444 0.35480 0.35645 0.35746 0.36042 0.36132 0.36312 0.38263 0.42400 0.42812 0.46578 0.47393 0.47878 0.50495 0.50845 0.51395 0.51697 0.54288 0.57420 0.60731 0.61831 0.62719 0.83139 0.84630 1.08830 1.33813 2.73523 -1.68221910e-09 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 R64 R65 R66 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 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.20627 2.32791 4.20563 2.31683 1.92572 4.56060 3.91123 3.92399 3.90310 3.91000 4.33548 3.92003 3.92993 3.91436 3.91608 2.40263 2.40197 2.40400 2.40535 2.41391 2.41436 2.41054 2.40901 2.85069 2.85170 2.85015 2.84872 2.06400 2.06527 2.07326 2.06357 2.06514 2.07180 2.06285 2.07382 2.06307 2.07344 2.06481 2.06430 2.86083 2.85982 2.92147 2.07766 2.06716 2.92024 2.07771 2.06761 2.92038 2.07161 2.07238 2.91960 2.07131 2.07207 2.07767 2.87021 2.64701 2.65250 2.64316 2.05606 2.63716 2.04676 2.63986 2.05461 2.64277 2.05357 2.05393 1.98977 2.08314 1.54127 1.53397 1.54376 1.53789 1.60563 1.54709 1.56819 1.55045 1.59754 1.57603 1.60830 1.63602 1.53769 1.52921 1.52805 1.53451 1.59125 1.55533 1.55699 1.57371 2.07921 2.08277 2.08387 2.07691 2.07700 2.07854 2.07111 2.07532 2.19769 2.04687 2.03825 2.19982 2.04606 2.03697 2.19425 2.04658 2.04182 2.19181 2.05212 2.03903 1.93107 1.92697 1.89508 1.92781 1.89458 1.88717 1.93225 1.92484 1.89174 1.92818 1.89576 1.88994 1.92897 1.88990 1.92977 1.89535 1.92538 1.89343 1.89378 1.92903 1.92929 1.88945 1.89242 1.92868 2.06686 2.04582 2.08419 2.13828 2.13953 2.00403 1.92207 1.88720 1.91039 1.90497 1.94586 1.89216 1.91768 1.88864 1.90925 1.90694 1.94658 1.89369 1.95235 1.90615 1.90568 1.92025 1.91088 1.86649 1.95159 1.90956 1.89816 1.92173 1.91146 1.86936 1.91917 1.88003 1.94556 1.88022 1.94907 1.88698 2.11880 2.10140 2.06299 2.10987 2.08476 2.08855 2.11591 2.07808 2.08918 2.09909 2.08863 2.09547 2.09382 2.08374 2.10561 2.08470 2.09936 2.09912 3.25728 3.10946 3.07916 3.07773 3.06574 3.06372 3.17300 3.15281 3.15839 3.12856 3.15140 3.13402 -1.35261 1.64928 -1.43362 -0.41826 2.27726 1.61861 0.02596 -1.53279 -3.10806 0.01185 -1.58080 -3.13954 1.56837 -3.11671 1.57382 0.01508 -1.56019 -1.53978 -3.13243 1.59201 0.01674 0.00102 1.53393 -1.54342 3.13139 -0.03635 -1.57630 1.50226 3.13777 -0.01274 1.52915 -1.55048 3.09644 -0.02265 -1.55726 1.52092 3.12965 0.68706 -2.01373 2.29263 -0.40816 -0.85991 2.72248 -2.43841 1.14398 0.00820 1.53670 -1.52680 -0.06325 -1.60006 1.46533 -0.02313 -1.55289 1.51122 -0.01710 1.52113 -1.54502 -0.04165 3.13625 0.08630 -3.03193 0.02064 -3.09075 0.00406 3.11690 -0.05443 3.06395 0.05605 -3.12176 -0.00223 3.10929 0.01626 -3.09672 1.59403 -2.61989 -0.47900 -1.52016 0.54910 2.68999 0.44151 2.58110 -1.63601 -2.72610 -0.58651 1.47956 -2.73074 -0.59133 1.47485 0.44393 2.58334 -1.63366 -0.50479 1.56924 -2.64178 2.65810 -1.55106 0.52111 -2.14013 2.06298 0.00498 0.94697 -1.13310 3.09208 2.13487 -2.06753 -0.00751 -0.95220 1.12859 -3.09457 -0.94255 -3.07254 1.17530 1.12665 -1.00334 -3.03869 -3.06671 1.08648 -0.94887 0.95514 3.08887 -1.15786 -1.11440 1.01933 3.05578 3.07531 -1.07414 0.96232 0.97275 -1.07169 -3.13909 3.09464 1.05020 -1.01720 -1.14209 3.09666 1.02925 -0.98013 1.06419 3.13374 -3.10688 -1.06256 1.00700 1.12513 -3.11373 -1.04418 2.02185 -1.11528 -2.10690 1.03916 -0.04138 3.10467 -3.13862 0.00305 -0.00139 3.14028 3.14011 0.00475 0.00283 -3.13252 -0.00073 3.14110 3.14078 -0.00057 -0.00215 -3.13805 3.13317 -0.00274 0.00146 -3.14111 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0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00002 0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00003 0.00002 0.00002 0.00002 0.00002 0.00005 0.00013 0.00005 0.00013 0.00006 0.00014 0.00006 0.00014 0.00005 0.00006 0.00005 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00024 0.00022 0.00022 0.00024 0.00022 0.00023 -0.00068 -0.00068 -0.00073 -0.00067 -0.00067 -0.00072 -0.00023 -0.00023 -0.00024 -0.00022 -0.00022 -0.00024 -0.00015 -0.00017 -0.00017 -0.00013 -0.00015 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00006 -0.00003 -0.00007 -0.00004 -0.00006 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 2.20627 2.32791 4.20553 2.31683 1.92572 4.56060 3.91122 3.92400 3.90310 3.91000 4.33547 3.92002 3.92993 3.91436 3.91607 2.40263 2.40197 2.40400 2.40535 2.41391 2.41436 2.41054 2.40901 2.85069 2.85170 2.85015 2.84872 2.06400 2.06527 2.07326 2.06357 2.06514 2.07180 2.06285 2.07382 2.06307 2.07344 2.06481 2.06430 2.86083 2.85982 2.92147 2.07766 2.06716 2.92024 2.07771 2.06761 2.92038 2.07161 2.07238 2.91960 2.07131 2.07207 2.07767 2.87021 2.64701 2.65250 2.64316 2.05606 2.63716 2.04676 2.63986 2.05461 2.64278 2.05357 2.05393 1.98978 2.08323 1.54126 1.53397 1.54376 1.53790 1.60563 1.54708 1.56817 1.55045 1.59754 1.57603 1.60830 1.63604 1.53769 1.52921 1.52805 1.53451 1.59123 1.55535 1.55701 1.57370 2.07921 2.08276 2.08387 2.07691 2.07701 2.07854 2.07111 2.07532 2.19770 2.04688 2.03825 2.19983 2.04607 2.03695 2.19426 2.04657 2.04182 2.19182 2.05212 2.03902 1.93109 1.92694 1.89508 1.92782 1.89462 1.88714 1.93226 1.92484 1.89174 1.92819 1.89577 1.88993 1.92897 1.88988 1.92978 1.89533 1.92539 1.89343 1.89378 1.92902 1.92929 1.88944 1.89243 1.92869 2.06683 2.04579 2.08421 2.13828 2.13953 2.00403 1.92207 1.88720 1.91039 1.90497 1.94587 1.89216 1.91768 1.88864 1.90924 1.90695 1.94658 1.89369 1.95235 1.90615 1.90567 1.92025 1.91087 1.86649 1.95159 1.90956 1.89815 1.92173 1.91147 1.86936 1.91918 1.88003 1.94554 1.88022 1.94908 1.88699 2.11881 2.10138 2.06299 2.10987 2.08476 2.08856 2.11591 2.07809 2.08918 2.09909 2.08863 2.09547 2.09381 2.08374 2.10562 2.08470 2.09936 2.09912 3.25726 3.10943 3.07916 3.07773 3.06575 3.06372 3.17300 3.15282 3.15840 3.12857 3.15140 3.13402 -1.35268 1.64930 -1.43360 -0.41822 2.27721 1.61858 0.02594 -1.53282 -3.10808 0.01182 -1.58082 -3.13958 1.56835 -3.11675 1.57380 0.01504 -1.56022 -1.53982 -3.13246 1.59196 0.01671 0.00103 1.53394 -1.54341 3.13140 -0.03632 -1.57626 1.50229 3.13782 -0.01269 1.52919 -1.55043 3.09647 -0.02263 -1.55724 1.52094 3.12967 0.68711 -2.01360 2.29268 -0.40803 -0.85985 2.72263 -2.43835 1.14413 0.00825 1.53676 -1.52675 -0.06323 -1.60003 1.46536 -0.02308 -1.55284 1.51127 -0.01705 1.52118 -1.54497 -0.04169 3.13622 0.08627 -3.03193 0.02061 -3.09078 0.00401 3.11686 -0.05443 3.06393 0.05605 -3.12177 -0.00226 3.10926 0.01627 -3.09671 1.59427 -2.61967 -0.47878 -1.51992 0.54932 2.69022 0.44084 2.58043 -1.63674 -2.72677 -0.58718 1.47884 -2.73097 -0.59156 1.47461 0.44371 2.58312 -1.63390 -0.50494 1.56907 -2.64195 2.65797 -1.55121 0.52096 -2.14014 2.06297 0.00498 0.94697 -1.13310 3.09209 2.13486 -2.06753 -0.00751 -0.95220 1.12859 -3.09457 -0.94253 -3.07254 1.17530 1.12667 -1.00334 -3.03868 -3.06670 1.08648 -0.94886 0.95514 3.08887 -1.15786 -1.11441 1.01932 3.05577 3.07531 -1.07414 0.96231 0.97274 -1.07171 -3.13911 3.09464 1.05019 -1.01722 -1.14209 3.09664 1.02924 -0.98013 1.06421 3.13377 -3.10688 -1.06254 1.00702 1.12514 -3.11371 -1.04415 2.02179 -1.11531 -2.10696 1.03912 -0.04144 3.10465 -3.13858 0.00309 -0.00138 3.14028 3.14007 0.00473 0.00283 -3.13252 -0.00073 3.14110 3.14078 -0.00057 -0.00215 -3.13805 3.13316 -0.00275 0.00145 -3.14111 -3.14038 0.00024 -0.00003 -3.14065 3.13580 -0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000001 0.001076 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.971261e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1675 1.2319 2.2255 1.226 1.019 2.4134 2.0697 2.0765 2.0654 2.0691 2.2942 2.0744 2.0796 2.0714 2.0723 1.2714 1.2711 1.2721 1.2729 1.2774 1.2776 1.2756 1.2748 1.5085 1.5091 1.5082 1.5075 1.0922 1.0929 1.0971 1.092 1.0928 1.0963 1.0916 1.0974 1.0917 1.0972 1.0926 1.0924 1.5139 1.5133 1.546 1.0994 1.0939 1.5453 1.0995 1.0941 1.5454 1.0963 1.0967 1.545 1.0961 1.0965 1.0995 1.5189 1.4007 1.4036 1.3987 1.088 1.3955 1.0831 1.397 1.0873 1.3985 1.0867 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 3 2 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 114.0052 119.355 88.3081 87.8902 88.4509 88.1148 91.9957 88.6415 89.8506 88.834 91.5324 90.3001 92.1489 93.7368 88.1032 87.6172 87.551 87.9209 91.1717 89.1141 89.2089 90.1671 119.1301 119.3339 119.3968 118.9982 119.0035 119.0918 118.6657 118.9071 125.9185 117.277 116.7834 126.0407 117.2305 116.7098 125.7215 117.2604 116.9876 125.5817 117.578 116.8277 110.6422 110.4071 108.5802 110.4556 108.5517 108.1269 110.7098 110.2855 108.3888 110.4768 108.6188 108.2855 110.5216 108.2831 110.5675 108.5954 110.3163 108.4854 108.5058 110.5254 110.5402 108.2576 108.4278 110.5052 118.4221 117.2168 119.4153 122.5143 122.5861 114.8224 110.1264 108.1285 109.4575 109.1467 111.4898 108.4129 109.8749 108.2111 109.3917 109.2599 111.5307 108.5007 111.8614 109.2143 109.1875 110.0222 109.4851 106.9417 111.8179 109.4096 108.7564 110.1071 109.5187 107.1066 109.9605 107.7176 111.4726 107.7286 111.6737 108.1162 121.3981 120.4011 118.2003 120.8866 119.4481 119.6653 121.2325 119.0651 119.7014 120.2688 119.6697 120.0615 119.9669 119.3896 120.6427 119.4446 120.2844 120.271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 4 6 11 12 7 8 4 6 11 12 7 1 5 5 5 6 6 1 5 5 5 6 35 35 14 13 9 10 35 35 14 13 9 2 11 6 6 5 5 2 11 6 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 186.6282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1587 176.423 176.3411 175.6542 175.5381 181.7997 180.6429 180.9624 179.2535 180.5618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 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152.2977 -88.8691 29.8572 -122.6207 118.1999 0.2852 54.2576 -64.9219 177.1634 122.3189 -118.4607 -0.4301 -54.5569 64.6636 -177.3058 -54.004 -176.0437 67.3394 64.5525 -57.4872 -174.104 -175.7098 62.2505 -54.3663 54.7253 176.9791 -66.3405 -63.8507 58.4031 175.0835 176.2026 -61.5437 55.1367 55.7346 -61.4033 -179.8567 177.31 60.1721 -58.2813 -65.4368 177.4253 58.9719 -56.1574 60.9736 179.5502 -178.011 -60.8799 57.6966 64.4654 -178.4035 -59.827 115.8436 -63.901 -120.7162 59.5392 -2.3709 177.8846 -179.8295 0.175 -0.0795 179.925 179.9149 0.2722 0.1622 -179.4804 -0.042 179.9719 179.9534 -0.0326 -0.1229 -179.7973 179.5175 -0.1568 0.0836 -179.9723 -179.9304 0.0137 -0.0022 -179.9463 179.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this 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on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential 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0.1460703 0.0879555 0.0746995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 180 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.05D-01 1.41D-01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 1.47D-02 3.40D-02. 180 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.20D-04 2.99D-03. 180 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.79D-06 2.28D-04. 180 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 6.27D-09 1.06D-05. 158 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 7.46D-12 3.88D-07. 49 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 8.05D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 9.78D-16 Solved reduced A of dimension 1107 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000377579 -0.001545753 0.004167713 -0.001904887 0.003203252 0.000355112 0.000387934 0.000360898 0.001253817 -0.000486509 0.000658988 -0.001936262 0.001576269 -0.000868818 -0.000051595 0.000063271 -0.002435062 -0.000079089 -0.001226552 -0.001118968 -0.000505929 -0.000410985 -0.000174675 -0.000219526 -0.000282647 -0.000869728 0.000173502 -0.000219534 0.000107573 0.000286935 -0.001616031 -0.001208121 -0.000763775 -0.001822386 -0.000751553 -0.000267117 0.000136919 -0.000051508 0.000426662 0.000145414 0.000004555 -0.000494187 -0.002682512 0.002155284 -0.002879482 -0.002726804 0.001630006 0.003190707 0.003502502 0.001157458 0.002207122 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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 60 61 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.667526 -0.463363 0.429151 -0.315404 0.468023 0.547829 -0.505940 -0.508170 -0.508048 -0.508699 -0.510255 -0.507596 -0.502930 -0.500724 0.673112 0.673106 0.673703 0.675563 -0.546094 0.191390 0.193206 0.206331 -0.548442 0.189830 0.193405 0.205164 -0.544289 0.192689 0.201659 0.193535 -0.546448 0.206771 0.194212 0.192189 -0.634901 0.433427 -0.354187 -0.346690 -0.307995 0.173791 0.168539 -0.306914 0.172959 0.165965 -0.169888 0.155965 0.189676 0.153940 0.183732 0.136073 0.167694 -0.216610 -0.219677 -0.148589 0.143066 -0.169169 0.167989 -0.154696 0.148102 0.167547 0.148857 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 491.070 36.307 586.895 -15.247 -3.827 420.482 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2853 0.5405 0.8040 4.3934 -190.0480 -234.5040 -209.3086 -4.8602 1.2850 3.2235 21.2389 -23.2171 1.9782 -4.8602 1.2850 3.2235 -149.5180 -86.6960 14.5336 -42.5371 56.6536 2.1399 -101.0663 -10.0729 2.3539 7.4556 -9975.9729 -5451.6225 -3117.6527 99.7644 -19.7449 -2.4122 32.6776 22.1078 3.5494 -2619.7969 -2241.7237 -1505.0189 26.4472 -38.3705 26.3253 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1842.8706012 5.091E-9 5.405E-6 15.8643166,-17.3860484,1.5217318,-3.3579992,0.6659622,2.1424303 C01 [X(C21H27N1O10Rh2)] 1.6890256 0.2195318 0.2945422 0.000001914 0.000003622 0.000003870 0.000002503 -0.000004585 0.000012254 -0.000001056 -0.000000240 0.000001727 0.000004032 0.000004201 0.000008408 -0.000003054 0.000002023 -0.000001225 -0.000001440 0.000004467 -0.000009090 -0.000000708 -0.000001906 -0.000007527 0.000001302 0.000005744 -0.000008846 0.000001380 0.000003459 -0.000007861 -0.000002187 -0.000004836 -0.000010045 0.000001897 0.000003593 -0.000003249 0.000000786 -0.000002966 -0.000002519 0.000002071 0.000003365 -0.000004063 -0.000002394 -0.000003324 -0.000003464 0.000005796 0.000003646 -0.000005519 -0.000002001 -0.000004316 -0.000009861 -0.000007103 -0.000004373 -0.000004590 0.000002353 0.000000658 0.000003291 -0.000006940 -0.000005004 -0.000007784 -0.000006009 -0.000007214 -0.000011092 -0.000006094 -0.000008023 -0.000005754 -0.000003838 -0.000004999 -0.000008424 -0.000005574 -0.000006355 -0.000001282 -0.000006298 -0.000007910 -0.000001926 -0.000006441 -0.000008510 -0.000006821 -0.000004736 -0.000006452 -0.000003151 0.000009100 0.000007553 -0.000001310 0.000003732 0.000008128 -0.000006151 0.000006341 0.000008632 -0.000004027 0.000004679 0.000007296 -0.000000663 0.000003947 0.000007309 -0.000009315 0.000004923 0.000006382 -0.000008562 0.000006013 0.000009030 -0.000004229 0.000006456 0.000008839 -0.000008745 -0.000001062 -0.000006023 0.000008917 -0.000004090 0.000001944 0.000011213 0.000000946 0.000000627 0.000009370 -0.000002641 -0.000005498 0.000011173 0.000005862 -0.000000620 0.000006089 0.000002192 0.000001322 0.000013410 0.000003693 0.000002720 0.000011493 -0.000001902 -0.000003823 0.000006739 -0.000002352 -0.000004491 0.000013578 -0.000004063 -0.000006381 0.000010214 -0.000001357 -0.000002112 0.000007195 0.000003633 0.000003968 0.000007107 0.000000816 0.000003010 0.000004935 -0.000004159 -0.000005901 0.000006528 -0.000004575 -0.000004964 0.000005228 0.000000147 -0.000000598 0.000009059 0.000002044 -0.000000555 0.000004831 -0.000000003 0.000000637 0.000003263 0.000004218 0.000003795 -0.000001089 0.000000011 0.000000451 0.000000238 0.000000518 0.000000222 0.000006444 0.000000183 -0.000000289 -0.000004355 -0.000003287 0.000001449 0.000001525 0.000000939 0.000001454 -0.000003875 0.000000699 0.000001296 0.000000287 -0.000000298 -0.000000216 -0.000005942 0.000000533 0.000001643 -0.000006030 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0489,3.3152,-.8917;2.2832,3.9983,.8133;.2578,3.1,1.0216;.2244,3.7275,-1.9698;-1.1672,.6983,.1274;-2.0727,-1.5365,.0256;-.7159,-2.0792,1.4978;-.6805,-1.9393,-1.4659;-3.3817,-.8445,-1.423;-3.41,-.981,1.508;.128,.1771,-1.4005;.1527,.0148,1.5774;-2.5477,1.2624,-1.3016;-2.5336,1.1101,1.6256;-3.3472,.3813,-1.7615;-3.3518,.1994,1.9808;.0757,-1.2004,1.9643;.0748,-1.0052,-1.8813;-4.3653,.5717,3.035;-4.7176,-.318,3.5617;-3.9362,1.288,3.7401;-5.2224,1.0484,2.5432;1.0397,-1.6392,3.038;1.3592,-.7873,3.6418;.5812,-2.4046,3.6691;1.9214,-2.0755,2.5539;.9669,-1.3011,-3.0599;1.2263,-2.3611,-3.0869;.4192,-1.0514,-3.9775;1.871,-.6906,-3.0194;-4.3659,.8486,-2.7713;-5.2502,1.2104,-2.2319;-3.9659,1.6738,-3.3653;-4.6701,.0232,-3.419;-.2426,2.7971,.1872;3.1742,3.1794,.6168;3.6557,2.8183,-.7723;3.8252,2.3985,1.7378;3.5075,1.2977,-1.0082;4.7175,3.0933,-.8486;3.0952,3.3953,-1.5137;3.666,.8826,1.4834;4.8947,2.6525,1.7575;3.3804,2.6943,2.6926;4.2077,.4732,.0956;3.9248,1.0424,-1.9892;2.442,1.0396,-1.0372;4.1862,.3245,2.2704;2.6029,.6231,1.5528;5.2789,.7193,.0683;4.0596,-1.0189,-.1466;5.1719,-1.8301,-.4051;2.7915,-1.6202,-.1212;5.0228,-3.2026,-.6301;6.1643,-1.3849,-.4307;2.6353,-2.9891,-.3431;1.921,-1.0046,.0689;3.7546,-3.7875,-.5992;5.8997,-3.8136,-.8293;1.6392,-3.4228,-.3199;3.6385,-4.854,-.7735; Gaussian 16 GINC-EXP-7-04 MORROWE NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP 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 0 0 632.0364000000002 AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.099,3.3059,-.9563;2.3125,4.0017,.7708;.2777,3.121,.9633;.2937,3.6989,-2.0383;-1.151,.7147,.0876;-2.071,-1.515,.009;-.7403,-2.0426,1.5104;-.6595,-1.9523,-1.4544;-3.3531,-.8382,-1.4704;-3.4263,-.9257,1.4617;.1632,.1592,-1.4118;.1421,.0463,1.5684;-2.5058,1.2646,-1.3713;-2.5366,1.161,1.5579;-3.3047,.3815,-1.8286;-3.3667,.262,1.9157;.0506,-1.1617,1.9741;.1087,-1.0305,-1.8737;-4.3931,.6588,2.9483;-4.7596,-.2195,3.4842;-3.9694,1.3838,3.6478;-5.2392,1.1332,2.4357;.9952,-1.5893,3.0694;1.3118,-.7297,3.6637;.5218,-2.3408,3.7061;1.8809,-2.0396,2.6059;1.0162,-1.3522,-3.0337;1.2683,-2.4143,-3.0392;.4841,-1.114,-3.9634;1.924,-.7474,-2.9896;-4.3047,.839,-2.8612;-5.1944,1.2159,-2.3413;-3.8899,1.6515,-3.4626;-4.6052,.0051,-3.4996;-.2123,2.8078,.1265;3.2004,3.1734,.6013;3.7,2.7859,-.7742;3.8289,2.4067,1.7447;3.5444,1.2626,-.9871;4.7648,3.0522,-.839;3.1549,3.3544,-1.5334;3.6626,.8879,1.5131;4.8998,2.6536,1.7764;3.3719,2.7215,2.6877;4.222,.4518,.1405;3.9745,.9881,-1.9574;2.4776,1.0115,-1.028;4.1669,.3395,2.317;2.5967,.6371,1.5708;5.2952,.69,.1254;4.0668,-1.043,-.0791;5.177,-1.8662,-.3073;2.7942,-1.635,-.0629;5.0214,-3.2411,-.5118;6.1728,-1.4284,-.3253;2.6315,-3.0063,-.2645;1.9254,-1.0103,.1038;3.7487,-3.8166,-.4904;5.8968,-3.8615,-.6877;1.632,-3.4327,-.2492;3.6275,-4.8851,-.6488; NMR incorrect structure lowlevel theory 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 R64 R65 R66 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1675 1.2319 2.2255 1.226 1.019 2.4134 2.0697 2.0765 2.0654 2.0691 2.2942 2.0744 2.0796 2.0714 2.0723 1.2714 1.2711 1.2721 1.2729 1.2774 1.2776 1.2756 1.2748 1.5085 1.5091 1.5082 1.5075 1.0922 1.0929 1.0971 1.092 1.0928 1.0963 1.0916 1.0974 1.0917 1.0972 1.0926 1.0924 1.5139 1.5133 1.546 1.0994 1.0939 1.5453 1.0995 1.0941 1.5454 1.0963 1.0967 1.545 1.0961 1.0965 1.0995 1.5189 1.4007 1.4036 1.3987 1.088 1.3955 1.0831 1.397 1.0873 1.3985 1.0867 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 3 2 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 114.0052 119.355 88.3081 87.8902 88.4509 88.1148 91.9957 88.6415 89.8506 88.834 91.5324 90.3001 92.1489 93.7368 88.1032 87.6172 87.551 87.9209 91.1717 89.1141 89.2089 90.1671 119.1301 119.3339 119.3968 118.9982 119.0035 119.0918 118.6657 118.9071 125.9185 117.277 116.7834 126.0407 117.2305 116.7098 125.7215 117.2604 116.9876 125.5817 117.578 116.8277 110.6422 110.4071 108.5802 110.4556 108.5517 108.1269 110.7098 110.2855 108.3888 110.4768 108.6188 108.2855 110.5216 108.2831 110.5675 108.5954 110.3163 108.4854 108.5058 110.5254 110.5402 108.2576 108.4278 110.5052 118.4221 117.2168 119.4153 122.5143 122.5861 114.8224 110.1264 108.1285 109.4575 109.1467 111.4898 108.4129 109.8749 108.2111 109.3917 109.2599 111.5307 108.5007 111.8614 109.2143 109.1875 110.0222 109.4851 106.9417 111.8179 109.4096 108.7564 110.1071 109.5187 107.1066 109.9605 107.7176 111.4726 107.7286 111.6737 108.1162 121.3981 120.4011 118.2003 120.8866 119.4481 119.6653 121.2325 119.0651 119.7014 120.2688 119.6697 120.0615 119.9669 119.3896 120.6427 119.4446 120.2844 120.271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 4 6 11 12 7 8 4 6 11 12 7 8 1 5 5 5 6 6 1 5 5 5 6 6 35 35 14 13 9 10 35 35 14 13 9 10 2 11 6 6 5 5 2 11 6 6 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 186.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1587 176.423 176.3411 175.6542 175.5381 181.7997 180.6429 180.9624 179.2535 180.5618 179.5658 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -77.4986 94.4967 -82.1403 -23.9643 130.4773 92.7394 1.4871 -87.8223 -178.0787 0.6791 -90.5732 -179.8827 89.861 -178.5744 90.1733 0.8639 -89.3925 -88.223 -179.4752 91.2153 0.9589 0.0586 87.8875 -88.4313 179.4156 -2.0828 -90.3152 86.0733 179.781 -0.7301 87.6137 -88.8361 177.4132 -1.2976 -89.2246 87.1425 179.3156 39.3655 -115.3782 131.3579 -23.3857 -49.2695 155.9869 -139.7109 65.5455 0.4699 88.0464 -87.479 -3.6242 -91.6766 83.9574 -1.3253 -88.974 86.5865 -0.9796 87.1543 -88.5228 -2.3861 179.6942 4.9445 -173.7167 1.1824 -177.0871 0.2325 178.5854 -3.1187 175.5515 3.2115 -178.8637 -0.1279 178.1492 0.9314 -177.4291 91.3314 -150.1085 -27.4446 -87.0987 31.4613 154.1252 25.2967 147.8864 -93.7365 -156.1942 -33.6045 84.7726 -156.4601 -33.8808 84.5029 25.4352 148.0144 -93.6019 -28.9225 89.9108 -151.3629 152.2977 -88.8691 29.8572 -122.6207 118.1999 0.2852 54.2576 -64.9219 177.1634 122.3189 -118.4607 -0.4301 -54.5569 64.6636 -177.3058 -54.004 -176.0437 67.3394 64.5525 -57.4872 -174.104 -175.7098 62.2505 -54.3663 54.7253 176.9791 -66.3405 -63.8507 58.4031 175.0835 176.2026 -61.5437 55.1367 55.7346 -61.4033 -179.8567 177.31 60.1721 -58.2813 -65.4368 177.4253 58.9719 -56.1574 60.9736 179.5502 -178.011 -60.8799 57.6966 64.4654 -178.4035 -59.827 115.8436 -63.901 -120.7162 59.5392 -2.3709 177.8846 -179.8295 0.175 -0.0795 179.925 179.9149 0.2722 0.1622 -179.4804 -0.042 179.9719 179.9534 -0.0326 -0.1229 -179.7973 179.5175 -0.1568 0.0836 -179.9723 -179.9304 0.0137 -0.0022 -179.9463 179.6679 -0.2762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00015 0.00036 0.00053 0.00127 0.00171 0.00269 0.00311 0.00368 0.00417 0.00452 0.00664 0.00701 0.00728 0.00872 0.01042 0.01176 0.01226 0.01252 0.01331 0.01400 0.01507 0.01732 0.01766 0.01818 0.01842 0.02199 0.02437 0.02540 0.02652 0.02810 0.02853 0.02897 0.02950 0.03350 0.03409 0.03439 0.03691 0.03723 0.03803 0.03886 0.03919 0.04050 0.04096 0.04121 0.04466 0.04531 0.04568 0.04715 0.04932 0.05047 0.05384 0.05512 0.05545 0.05563 0.05579 0.05593 0.05843 0.05866 0.05869 0.05888 0.05927 0.06087 0.06262 0.06720 0.06824 0.07167 0.07208 0.07438 0.07784 0.07920 0.08051 0.08181 0.08343 0.08496 0.09347 0.09475 0.11009 0.11154 0.11354 0.11580 0.11734 0.12134 0.12301 0.12495 0.12593 0.12697 0.12765 0.12793 0.12817 0.12845 0.13134 0.13233 0.14059 0.14116 0.14177 0.14181 0.14293 0.14319 0.14404 0.14470 0.14494 0.15032 0.16311 0.17663 0.18296 0.19082 0.19246 0.19424 0.20439 0.20892 0.21019 0.21124 0.21198 0.21250 0.21331 0.21518 0.21588 0.22131 0.22560 0.23925 0.24324 0.24799 0.27041 0.28326 0.29423 0.29497 0.30492 0.30659 0.30696 0.31473 0.31545 0.33013 0.33110 0.33179 0.33437 0.33490 0.33936 0.33951 0.33959 0.34081 0.34158 0.34233 0.34441 0.34590 0.34941 0.34949 0.34982 0.35172 0.35303 0.35308 0.35316 0.35460 0.35730 0.35988 0.36073 0.36224 0.36923 0.41631 0.42261 0.45217 0.46963 0.47097 0.49932 0.50134 0.50443 0.50989 0.52778 0.56348 0.60143 0.60577 0.61329 0.80891 0.83354 1.08220 1.39403 2.16502 Angle between quadratic step and forces= 84.47 degrees. 1 2 0.00019871 0.00000008 0.00000005 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 R64 R65 R66 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 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.20627 2.32791 4.20563 2.31683 1.92572 4.56060 3.91123 3.92399 3.90310 3.91000 4.33548 3.92003 3.92993 3.91436 3.91608 2.40263 2.40197 2.40400 2.40535 2.41391 2.41436 2.41054 2.40901 2.85069 2.85170 2.85015 2.84872 2.06400 2.06527 2.07326 2.06357 2.06514 2.07180 2.06285 2.07382 2.06307 2.07344 2.06481 2.06430 2.86083 2.85982 2.92147 2.07766 2.06716 2.92024 2.07771 2.06761 2.92038 2.07161 2.07238 2.91960 2.07131 2.07207 2.07767 2.87021 2.64701 2.65250 2.64316 2.05606 2.63716 2.04676 2.63986 2.05461 2.64277 2.05357 2.05393 1.98977 2.08314 1.54127 1.53397 1.54376 1.53789 1.60563 1.54709 1.56819 1.55045 1.59754 1.57603 1.60830 1.63602 1.53769 1.52921 1.52805 1.53451 1.59125 1.55533 1.55699 1.57371 2.07921 2.08277 2.08387 2.07691 2.07700 2.07854 2.07111 2.07532 2.19769 2.04687 2.03825 2.19982 2.04606 2.03697 2.19425 2.04658 2.04182 2.19181 2.05212 2.03903 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1.95236 1.90615 1.90566 1.92025 1.91087 1.86649 1.95159 1.90956 1.89816 1.92173 1.91148 1.86936 1.91918 1.88003 1.94554 1.88022 1.94908 1.88699 2.11881 2.10138 2.06299 2.10987 2.08476 2.08856 2.11590 2.07808 2.08918 2.09909 2.08863 2.09547 2.09381 2.08375 2.10561 2.08471 2.09936 2.09912 3.25726 3.10939 3.07915 3.07774 3.06573 3.06373 3.17300 3.15280 3.15839 3.12859 3.15140 3.13401 -1.35266 1.64938 -1.43353 -0.41828 2.27711 1.61857 0.02593 -1.53283 -3.10808 0.01185 -1.58079 -3.13956 1.56838 -3.11674 1.57380 0.01504 -1.56021 -1.53981 -3.13246 1.59197 0.01672 0.00103 1.53396 -1.54340 3.13141 -0.03637 -1.57632 1.50224 3.13782 -0.01271 1.52918 -1.55044 3.09641 -0.02265 -1.55729 1.52091 3.12963 0.68712 -2.01355 2.29266 -0.40801 -0.85986 2.72266 -2.43836 1.14416 0.00823 1.53672 -1.52679 -0.06320 -1.59999 1.46539 -0.02307 -1.55283 1.51129 -0.01705 1.52116 -1.54498 -0.04169 3.13622 0.08623 -3.03194 0.02059 -3.09080 0.00399 3.11686 -0.05440 3.06393 0.05609 -3.12174 -0.00223 3.10929 0.01630 -3.09670 1.59419 -2.61976 -0.47886 -1.52000 0.54924 2.69014 0.44070 2.58028 -1.63688 -2.72689 -0.58731 1.47871 -2.73120 -0.59178 1.47437 0.44349 2.58291 -1.63413 -0.50484 1.56917 -2.64186 2.65810 -1.55108 0.52107 -2.14017 2.06294 0.00494 0.94695 -1.13313 3.09206 2.13488 -2.06751 -0.00749 -0.95219 1.12860 -3.09457 -0.94251 -3.07252 1.17532 1.12669 -1.00332 -3.03866 -3.06668 1.08650 -0.94885 0.95514 3.08886 -1.15787 -1.11441 1.01932 3.05577 3.07531 -1.07415 0.96230 0.97273 -1.07172 -3.13912 3.09464 1.05019 -1.01721 -1.14209 3.09665 1.02925 -0.98013 1.06420 3.13377 -3.10687 -1.06254 1.00703 1.12514 -3.11371 -1.04414 2.02172 -1.11537 -2.10703 1.03907 -0.04150 3.10460 -3.13857 0.00311 -0.00138 3.14029 3.14006 0.00469 0.00283 -3.13254 -0.00073 3.14110 3.14078 -0.00057 -0.00215 -3.13807 3.13318 -0.00274 0.00145 -3.14111 -3.14038 0.00024 -0.00003 -3.14065 3.13581 -0.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000001 0.001403 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.183167e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58 4 35 3 36 35 6 11 12 13 14 35 7 8 9 10 17 18 15 16 18 17 15 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 1.1675 1.2319 2.2255 1.226 1.019 2.4134 2.0697 2.0765 2.0654 2.0691 2.2942 2.0744 2.0796 2.0714 2.0723 1.2714 1.2711 1.2721 1.2729 1.2774 1.2776 1.2756 1.2748 1.5085 1.5091 1.5082 1.5075 1.0922 1.0929 1.0971 1.092 1.0928 1.0963 1.0916 1.0974 1.0917 1.0972 1.0926 1.0924 1.5139 1.5133 1.546 1.0994 1.0939 1.5453 1.0995 1.0941 1.5454 1.0963 1.0967 1.545 1.0961 1.0965 1.0995 1.5189 1.4007 1.4036 1.3987 1.088 1.3955 1.0831 1.397 1.0873 1.3985 1.0867 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 3 2 6 6 6 6 11 11 11 12 12 13 13 14 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 2 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 36 35 11 12 13 14 12 13 35 14 35 14 35 35 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 5 5 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 114.0052 119.355 88.3081 87.8902 88.4509 88.1148 91.9957 88.6415 89.8506 88.834 91.5324 90.3001 92.1489 93.7368 88.1032 87.6172 87.551 87.9209 91.1717 89.1141 89.2089 90.1671 119.1301 119.3339 119.3968 118.9982 119.0035 119.0918 118.6657 118.9071 125.9185 117.277 116.7834 126.0407 117.2305 116.7098 125.7215 117.2604 116.9876 125.5817 117.578 116.8277 110.6422 110.4071 108.5802 110.4556 108.5517 108.1269 110.7098 110.2855 108.3888 110.4768 108.6188 108.2855 110.5216 108.2831 110.5675 108.5954 110.3163 108.4854 108.5058 110.5254 110.5402 108.2576 108.4278 110.5052 118.4221 117.2168 119.4153 122.5143 122.5861 114.8224 110.1264 108.1285 109.4575 109.1467 111.4898 108.4129 109.8749 108.2111 109.3917 109.2599 111.5307 108.5007 111.8614 109.2143 109.1875 110.0222 109.4851 106.9417 111.8179 109.4096 108.7564 110.1071 109.5187 107.1066 109.9605 107.7176 111.4726 107.7286 111.6737 108.1162 121.3981 120.4011 118.2003 120.8866 119.4481 119.6653 121.2325 119.0651 119.7014 120.2688 119.6697 120.0615 119.9669 119.3896 120.6427 119.4446 120.2844 120.271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 4 6 11 12 7 8 4 6 11 12 7 1 5 5 5 6 6 1 5 5 5 6 35 35 14 13 9 10 35 35 14 13 9 2 11 6 6 5 5 2 11 6 6 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 186.6282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1587 176.423 176.3411 175.6542 175.5381 181.7997 180.6429 180.9624 179.2535 180.5618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 36 3 3 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 35 6 11 14 35 6 11 14 35 6 12 13 35 11 11 12 12 13 13 14 14 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 2 2 2 38 38 38 2 2 2 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 3 36 36 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 35 35 35 35 35 35 35 35 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 35 37 38 1 5 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 1 3 1 3 1 3 1 3 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 -77.4986 94.4967 -82.1403 -23.9643 130.4773 92.7394 1.4871 -87.8223 -178.0787 0.6791 -90.5732 -179.8827 89.861 -178.5744 90.1733 0.8639 -89.3925 -88.223 -179.4752 91.2153 0.9589 0.0586 87.8875 -88.4313 179.4156 -2.0828 -90.3152 86.0733 179.781 -0.7301 87.6137 -88.8361 177.4132 -1.2976 -89.2246 87.1425 179.3156 39.3655 -115.3782 131.3579 -23.3857 -49.2695 155.9869 -139.7109 65.5455 0.4699 88.0464 -87.479 -3.6242 -91.6766 83.9574 -1.3253 -88.974 86.5865 -0.9796 87.1543 -88.5228 -2.3861 179.6942 4.9445 -173.7167 1.1824 -177.0871 0.2325 178.5854 -3.1187 175.5515 3.2115 -178.8637 -0.1279 178.1492 0.9314 -177.4291 91.3314 -150.1085 -27.4446 -87.0987 31.4613 154.1252 25.2967 147.8864 -93.7365 -156.1942 -33.6045 84.7726 -156.4601 -33.8808 84.5029 25.4352 148.0144 -93.6019 -28.9225 89.9108 -151.3629 152.2977 -88.8691 29.8572 -122.6207 118.1999 0.2852 54.2576 -64.9219 177.1634 122.3189 -118.4607 -0.4301 -54.5569 64.6636 -177.3058 -54.004 -176.0437 67.3394 64.5525 -57.4872 -174.104 -175.7098 62.2505 -54.3663 54.7253 176.9791 -66.3405 -63.8507 58.4031 175.0835 176.2026 -61.5437 55.1367 55.7346 -61.4033 -179.8567 177.31 60.1721 -58.2813 -65.4368 177.4253 58.9719 -56.1574 60.9736 179.5502 -178.011 -60.8799 57.6966 64.4654 -178.4035 -59.827 115.8436 -63.901 -120.7162 59.5392 -2.3709 177.8846 -179.8295 0.175 -0.0795 179.925 179.9149 0.2722 0.1622 -179.4804 -0.042 179.9719 179.9534 -0.0326 -0.1229 -179.7973 179.5175 -0.1568 0.0836 -179.9723 -179.9304 0.0137 -0.0022 -179.9463 179.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1460703 0.0879555 0.0746995 1 -1842.87060121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 4.32D+02 1.03D+01. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.16D+02 2.15D+00. 183 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 2.17D+00 1.94D-01. 183 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.11D-02 1.86D-02. 183 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 2.65D-05 9.42D-04. 158 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 3.63D-08 2.00D-05. 48 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 4.25D-11 7.29D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 4.77D-14 3.03D-08. 2 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 6.24D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1126 with 186 vectors. Isotropic polarizability for W= 0.000000 398.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30694.200S 2025-04-30T00:21:23.000 -19.22355 -19.15900 -19.15848 -19.15737 -19.15707 -19.15680 -19.15594 -19.15575 -19.15547 -19.14069 -14.37148 -10.35121 -10.31377 -10.31340 -10.31258 -10.31171 -10.27202 -10.18569 -10.18420 -10.17915 -10.17819 -10.17814 -10.17797 -10.17751 -10.17729 -10.17614 -10.17591 -10.17577 -10.17562 -10.17514 -10.17432 -10.17383 -3.14261 -3.12321 -1.94418 -1.94272 -1.94133 -1.92724 -1.92665 -1.90902 -1.12942 -1.08215 -1.07718 -1.07593 -1.07491 -1.03945 -0.99536 -0.99075 -0.98900 -0.98823 -0.95462 -0.85449 -0.82444 -0.75912 -0.74815 -0.73943 -0.73588 -0.73491 -0.73390 -0.73298 -0.70047 -0.62113 -0.60984 -0.60194 -0.59572 -0.56502 -0.56325 -0.55697 -0.54512 -0.54464 -0.52762 -0.52279 -0.51445 -0.50957 -0.50633 -0.48364 -0.48248 -0.47921 -0.47547 -0.47498 -0.47063 -0.46821 -0.46750 -0.46611 -0.45936 -0.45823 -0.45764 -0.45451 -0.45253 -0.44811 -0.44213 -0.43434 -0.42013 -0.41612 -0.40970 -0.40049 -0.39982 -0.39937 -0.39907 -0.39662 -0.39337 -0.38505 -0.38107 -0.37989 -0.37849 -0.36949 -0.36891 -0.36386 -0.36098 -0.35140 -0.34975 -0.34689 -0.34546 -0.33913 -0.32571 -0.32255 -0.31905 -0.31810 -0.31772 -0.31360 -0.31208 -0.31148 -0.30958 -0.30685 -0.29834 -0.29535 -0.28910 -0.27239 -0.26942 -0.26606 -0.26030 -0.24623 -0.24431 -0.23777 -0.21938 -0.21778 -0.21604 -0.08593 -0.05394 -0.03778 -0.02125 -0.00284 -0.00119 0.00254 0.00849 0.01081 0.01637 0.01772 0.02359 0.02577 0.03478 0.04226 0.04671 0.05741 0.06343 0.08534 0.10744 0.11148 0.12042 0.12677 0.13208 0.14457 0.14814 0.15053 0.15236 0.15505 0.15650 0.16606 0.16803 0.17106 0.17370 0.17495 0.17660 0.18075 0.18121 0.18289 0.18505 0.18863 0.19076 0.19290 0.20004 0.20417 0.20576 0.20961 0.21413 0.21743 0.22544 0.23514 0.23841 0.24193 0.24428 0.24948 0.25077 0.25613 0.26901 0.27276 0.27572 0.29046 0.29642 0.30102 0.31218 0.31607 0.31956 0.32358 0.34125 0.34303 0.34871 0.35815 0.36941 0.37196 0.38183 0.38321 0.41795 0.42595 0.42990 0.43719 0.44006 0.46172 0.47163 0.47313 0.47910 0.49832 0.51072 0.51960 0.52736 0.53722 0.53802 0.54919 0.54994 0.55865 0.55999 0.56262 0.56467 0.56770 0.57266 0.57455 0.57609 0.57803 0.57986 0.58299 0.58829 0.59097 0.59754 0.60410 0.60684 0.61147 0.61448 0.62211 0.62349 0.62769 0.63268 0.63800 0.64290 0.64439 0.64775 0.65631 0.66547 0.66733 0.67329 0.67743 0.68290 0.69106 0.69630 0.70174 0.71877 0.73137 0.73559 0.73868 0.74196 0.75346 0.76142 0.76432 0.77042 0.78351 0.79214 0.79536 0.80758 0.81684 0.81831 0.82644 0.83080 0.83516 0.83924 0.84646 0.84771 0.85356 0.85645 0.86195 0.86217 0.86941 0.87337 0.87695 0.87822 0.88188 0.88852 0.89572 0.89842 0.90304 0.90707 0.91098 0.91659 0.92120 0.92673 0.92845 0.93768 0.94335 0.94396 0.94878 0.94919 0.95457 0.95725 0.96303 0.96793 0.97568 0.98132 0.98288 0.98652 0.98828 1.00178 1.00370 1.02511 1.03547 1.04055 1.04906 1.05557 1.05906 1.06947 1.07645 1.07937 1.08340 1.09324 1.10374 1.10547 1.11809 1.12034 1.13524 1.14307 1.15070 1.15872 1.16132 1.16602 1.17529 1.17835 1.19659 1.20339 1.20494 1.21297 1.22142 1.24329 1.26054 1.26241 1.27028 1.27622 1.28689 1.29327 1.31809 1.32218 1.33709 1.34311 1.35281 1.35899 1.38131 1.38441 1.38894 1.40484 1.40836 1.41633 1.42832 1.43167 1.43629 1.44148 1.44449 1.44801 1.45579 1.45707 1.47262 1.47866 1.48834 1.49633 1.50940 1.51107 1.51950 1.52119 1.52461 1.53159 1.53869 1.54985 1.57260 1.58246 1.58675 1.63501 1.64600 1.65279 1.66837 1.67139 1.68766 1.68947 1.69315 1.69708 1.71805 1.73873 1.74321 1.75208 1.75895 1.76142 1.76641 1.77139 1.77425 1.78253 1.78517 1.78941 1.79289 1.81252 1.81907 1.82921 1.83376 1.84304 1.85407 1.85743 1.86103 1.86661 1.87545 1.87962 1.88154 1.88486 1.88759 1.90002 1.91467 1.93589 1.93728 1.94076 1.94351 1.94519 1.95217 1.95700 1.96635 1.97011 1.97263 1.97505 1.98341 1.98903 1.99801 2.00080 2.01220 2.01381 2.02637 2.03562 2.04300 2.05291 2.05490 2.06343 2.06596 2.07878 2.08307 2.09292 2.09757 2.11154 2.12090 2.13526 2.14044 2.14462 2.15177 2.15564 2.15782 2.16937 2.17490 2.18571 2.18738 2.19421 2.20559 2.20869 2.21248 2.22219 2.23448 2.24796 2.25112 2.26298 2.27104 2.27487 2.28512 2.30654 2.30889 2.31493 2.31801 2.32527 2.35913 2.37372 2.38011 2.42036 2.42177 2.42987 2.43884 2.44038 2.44634 2.45931 2.46457 2.46860 2.47602 2.48391 2.49334 2.49459 2.55680 2.59856 2.61174 2.62285 2.63941 2.65776 2.66094 2.66505 2.66919 2.67595 2.68236 2.69534 2.72814 2.75375 2.76506 2.77437 2.77904 2.78165 2.78215 2.78514 2.79564 2.83155 2.91123 2.93205 2.93822 2.94882 2.95036 2.95476 2.95717 2.96616 2.97052 2.97721 2.99973 3.00319 3.00829 3.02272 3.07115 3.07440 3.08252 3.08715 3.12566 3.26230 3.41989 6.43277 8.72091 1-A. 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 60 61 C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.667527 -0.463364 0.429151 -0.315405 0.468023 0.547828 -0.505940 -0.508170 -0.508048 -0.508698 -0.510255 -0.507596 -0.502930 -0.500725 0.673112 0.673106 0.673703 0.675563 -0.546094 0.191390 0.193206 0.206331 -0.548442 0.189830 0.193405 0.205164 -0.544289 0.192689 0.201659 0.193535 -0.546448 0.206771 0.194212 0.192189 -0.634901 0.433429 -0.354187 -0.346690 -0.307994 0.173791 0.168539 -0.306915 0.172959 0.165965 -0.169887 0.155965 0.189676 0.153940 0.183732 0.136073 0.167694 -0.216610 -0.219677 -0.148589 0.143066 -0.169169 0.167989 -0.154696 0.148103 0.167547 0.148857 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58 C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C 0.667527 -0.463364 -0.315405 0.468023 0.547828 -0.505940 -0.508170 -0.508048 -0.508698 -0.510255 -0.507596 -0.502930 -0.500725 0.673112 0.673106 0.673703 0.675563 0.044833 0.039957 0.043594 0.046725 -0.205749 0.433429 -0.011858 -0.007766 0.037647 0.030757 -0.033814 0.167694 -0.073545 -0.051688 -0.000486 -0.001622 -0.005839 -0.00000 428.282 -5.304 415.708 -10.838 -0.677 352.169 493.982 39.029 584.125 -18.136 -3.109 420.873 -8.4859 -0.0007 -0.0004 0.0003 5.8298 14.7620 24.2314 25.7077 32.8381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5939 25.6493 32.5796 35.8048 39.7340 42.2197 42.9154 48.4617 55.2389 61.1812 61.6748 65.9188 73.7791 77.5050 86.7963 94.2613 100.6605 106.3178 110.1998 115.0431 129.5446 134.1501 148.1050 153.1438 157.4859 164.1242 182.2685 194.0418 211.0530 219.9949 237.9598 240.0783 242.9430 248.7765 254.5007 268.3180 283.5755 284.1620 297.2223 300.0132 307.2306 313.0214 316.3255 328.6740 348.0128 363.9486 367.2169 417.8093 425.8951 430.9241 444.3932 487.5326 504.1856 551.2261 575.9157 576.6314 584.3178 591.8244 598.9195 611.4714 619.2701 620.6306 623.1592 626.3400 627.0962 635.2032 698.6157 699.2633 713.5123 719.9115 725.2616 728.0903 767.7018 776.6862 789.9302 844.0280 873.1103 888.3839 929.6345 940.7274 953.5180 955.3510 963.7728 966.2566 968.6386 987.0577 1000.6540 1012.1989 1018.0413 1020.4616 1025.1637 1056.2342 1056.5526 1057.1837 1057.8418 1060.0534 1072.2074 1073.3033 1074.4207 1076.1782 1078.7229 1104.9489 1129.9476 1135.6397 1189.2418 1190.7770 1220.3387 1226.5512 1232.8750 1282.1119 1289.9760 1316.6205 1318.2046 1333.1249 1365.8783 1368.0544 1371.9403 1379.7916 1400.8850 1401.3495 1402.3372 1404.2681 1407.5952 1425.3427 1451.4211 1453.7072 1453.9646 1461.7024 1471.6029 1472.3042 1475.0741 1477.3172 1487.1139 1496.3692 1498.3514 1499.3477 1500.0596 1500.7504 1501.7714 1518.6227 1529.5504 1546.4735 1556.6051 1558.4753 1591.6714 1639.4242 1645.9693 1662.0187 1778.6960 2314.6122 3024.6436 3037.3980 3044.4531 3058.8227 3061.7432 3065.0333 3065.1718 3066.0213 3067.9730 3103.5265 3108.0053 3119.3518 3123.4146 3137.9866 3138.3620 3141.5622 3143.9254 3173.0832 3173.4939 3173.7466 3177.1971 3182.3788 3189.1250 3198.9667 3210.4267 3245.6450 3544.3950 4.9841 6.2056 6.5676 7.2018 6.2433 1.2005 1.1307 3.6886 3.8528 3.7891 3.5116 6.1076 1.1018 4.5829 1.0972 4.0737 5.3080 3.6115 8.0018 5.0534 3.7982 4.8387 6.0995 4.9161 11.1667 16.2718 5.1574 2.1343 14.1836 7.2996 6.4924 6.8787 6.2408 6.3521 4.9083 6.3063 7.3548 8.3589 4.5089 3.7456 3.1260 6.6564 7.9165 6.0378 18.4149 8.7012 9.8363 1.3532 3.0909 3.5379 1.9905 2.3327 3.6531 3.1592 4.7935 4.8120 5.4650 5.1799 5.3213 2.9105 4.6969 4.2443 3.0274 3.0508 3.1117 5.9144 7.8630 7.7523 3.9216 7.5668 1.9905 6.2857 3.2242 1.8694 1.5039 2.3573 1.2467 3.0886 1.5283 1.3547 6.8395 6.7974 2.0335 7.0961 7.1844 1.3252 2.3655 1.3157 4.3043 2.1005 1.4414 1.4746 1.4738 1.4696 1.4727 2.1289 1.8627 1.7387 1.7395 1.7408 1.7341 1.8264 1.5363 1.9776 1.9230 1.0968 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