Gaussian 16 GINC-A6 YUMCAO hexane opt TS ES64L-G16RevC.01 12-Aug-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 49 49 111 111 442 (5D, 7F) def2SVPP 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] RPBE1PBE def2SVPP FOpt #p opt=gdiis freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bjpbe1pbe 537.9880999999998 0 1 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0324,.3238,-.1429;-2.3016,1.4489,-.9138;-2.1875,2.7924,-.8071;-.9022,-1.1493,.976;-.1797,-2.0472,1.492;1.0767,-2.1281,1.3779;2.0678,-.7033,.3;2.2062,.4673,1.9696;1.2732,1.275,2.2391;.2287,1.4401,1.547;1.8067,-1.8196,-1.3967;.7537,-1.6744,-2.0764;-.1763,-.8609,-1.8082;2.9322,.7858,-.816;2.2058,1.6721,-1.3443;.9481,1.7407,-1.2347;.5637,-2.5495,-3.2805;-.1341,-3.3633,-3.0163;.1105,-1.9719,-4.1006;1.519,-2.9898,-3.5994;-.868,-3.08,2.336;-.9594,-2.6881,3.3644;-1.8814,-3.272,1.9531;-.2806,-4.009,2.3687;1.3935,2.0849,3.497;.9971,3.0989,3.3361;.7851,1.6054,4.2839;2.4386,2.1269,3.8349;2.8706,2.7108,-2.1991;2.8201,2.3828,-3.2524;2.3393,3.6707,-2.1163;3.9276,2.8271,-1.9199;-3.3806,.5617,-.4689;-3.6115,-.6087,-1.2118;-4.1767,.8024,.6628;-4.6471,-1.4753,-.8801;-2.9611,-.8312,-2.063;-5.2146,-.0669,.9952;-3.9714,1.6644,1.302;-5.4641,-1.1991,.2182;-4.8187,-2.3737,-1.4808;-5.8305,.1384,1.8761;-6.2833,-1.8757,.4792;-1.5722,.9727,-1.5885;-1.2723,3.2243,-1.2303;-3.1794,3.7613,-.2634;-2.8862,4.1225,.7416;-3.2213,4.6523,-.9144;-4.1906,3.3317,-.188; g16 Output=Shaw_eth_TS_1_irc_product.log nprocshared=16 mem=30GB #p opt=gdiis freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bj 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=1,72=9,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=9,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=11,26=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 hexane opt TS 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 49 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/l101.exe) 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 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 13 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 4 7 10 13 16 44 3 33 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 44 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.0441 2.3795 2.0421 2.0488 2.0398 2.2095 1.3525 1.466 1.1019 1.0969 1.4894 1.2627 1.2642 1.5009 2.043 2.0438 2.0477 2.0519 1.2631 1.2638 1.5009 1.2616 1.2644 1.5006 2.3149 1.2619 1.2644 1.5006 1.1041 1.1008 1.0991 1.1043 1.1002 1.0996 1.1006 1.1042 1.0992 1.1043 1.1002 1.0995 1.4053 1.4045 1.3905 1.0942 1.394 1.0926 1.3964 1.0942 1.3957 1.0943 1.094 1.1074 1.1043 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 4 4 4 7 7 7 7 10 10 13 16 3 3 33 2 2 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 2 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 46 46 46 46 46 46 7 10 13 44 10 13 16 44 16 44 16 44 33 44 44 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 2 13 47 48 49 48 49 49 87.8563 89.7352 89.9059 105.8556 88.2287 87.9194 88.581 149.7305 90.0996 118.0342 90.0199 77.3386 129.7396 114.9478 114.295 115.5373 128.2254 116.127 119.5149 125.257 117.1748 117.55 119.0215 88.3435 87.9712 88.1954 87.5546 90.0775 89.72 90.0052 89.9229 119.3724 125.2537 117.6827 117.0486 119.1711 119.3496 125.0016 118.0937 116.8898 119.5249 119.6625 125.0635 118.0131 116.905 119.1337 108.5325 110.1191 110.878 107.7453 108.8751 110.603 108.5014 110.2947 110.6788 108.0442 108.4402 110.7933 110.2263 108.5888 110.7617 107.8116 110.6179 108.7497 108.5081 110.3147 110.7573 107.9925 108.5193 110.6613 117.6795 123.9178 118.3939 121.0221 118.8774 120.1004 120.4822 120.0063 119.499 120.001 119.8396 120.1593 120.4142 119.6021 119.9819 119.5859 120.2231 120.1814 100.8141 143.0982 111.5401 109.5657 112.5068 106.374 107.9514 108.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 10 6 8 12 4 10 6 8 12 1 1 7 7 13 1 1 7 7 13 16 13 14 11 44 16 13 14 11 44 7 4 1 1 4 7 4 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6411 175.8982 176.1666 189.5197 180.0551 183.8412 180.2282 180.0918 170.4577 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 7 10 13 44 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 44 44 44 44 4 7 16 44 4 7 16 7 10 13 44 4 7 10 16 33 33 44 44 3 3 44 44 3 3 33 33 2 2 2 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 11 17 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 16 16 16 16 44 44 44 44 3 3 3 3 33 33 33 33 44 44 44 44 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 44 44 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 15 15 15 15 2 2 2 2 45 46 45 46 34 35 34 35 1 13 1 13 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 2 2 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 -0.4246 -88.662 87.4968 152.176 0.531 -89.6052 90.303 -179.6971 90.3323 0.1961 -179.8957 -89.8959 -89.4526 -179.5889 0.3193 90.3192 -179.5241 90.3397 -89.7521 0.2477 -118.0408 151.823 -28.2688 61.731 87.3752 -0.4882 -89.0654 -164.7417 -87.7722 0.0861 88.6654 0.0285 88.2542 -87.8897 -152.9739 67.8254 -178.0018 -30.5578 -113.804 -179.6748 -3.6761 -12.0204 163.9782 149.3545 -31.7406 -18.3651 160.5397 96.5837 138.2296 -93.8085 -52.1626 105.1309 -137.3574 -16.3506 -78.8905 38.6213 159.6281 -0.1282 178.2733 0.7713 -177.6247 -85.6435 32.5206 155.4865 92.8843 -148.9516 -25.9858 -0.8381 87.1299 -89.0409 0.0223 -88.3175 87.5752 -0.8499 87.5016 -88.4058 -0.6223 -88.5914 87.5748 -0.4362 178.11 0.6734 -177.8811 142.974 -99.1311 20.2212 -38.3589 79.536 -161.1118 1.2066 -177.3451 -0.819 177.7485 101.3156 -140.9645 -18.2251 -77.3543 40.3656 163.1051 -64.4651 124.3618 0.8587 -177.5277 -0.5536 177.849 94.6497 -147.2334 -24.3675 -83.8692 34.2476 157.1135 -177.7014 2.2242 3.3317 -176.7427 177.8082 -3.4835 -3.2943 175.414 -0.9821 179.098 179.0932 -0.8267 0.9324 -179.5541 -177.7824 1.731 -1.4557 179.6725 178.4639 -0.4079 1.4806 -179.6471 -178.031 0.8413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 471 A 442 A 823 471 3330.1621132934 49 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 106 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00005 0.00011 0.00016 0.00049 0.00070 0.00226 0.00547 0.00800 0.01061 0.01248 0.01479 0.01695 0.01757 0.01885 0.01941 0.02055 0.02068 0.02100 0.02147 0.02156 0.02178 0.02187 0.02208 0.02275 0.02348 0.02595 0.02822 0.02989 0.03386 0.03583 0.03859 0.04541 0.04848 0.05071 0.05685 0.06224 0.06652 0.06934 0.07219 0.07263 0.07304 0.07387 0.07406 0.07468 0.07533 0.07624 0.08328 0.08540 0.09815 0.10345 0.12738 0.13779 0.14448 0.15195 0.15701 0.15793 0.15858 0.15931 0.15970 0.15983 0.15985 0.15999 0.16000 0.16003 0.16006 0.16022 0.16038 0.16057 0.16092 0.16128 0.16134 0.16172 0.16277 0.16354 0.16430 0.16531 0.16746 0.17015 0.17574 0.17900 0.17951 0.20091 0.21606 0.21955 0.22042 0.22090 0.23395 0.23647 0.23771 0.24121 0.24132 0.24477 0.24710 0.25212 0.25504 0.32304 0.32340 0.32356 0.32645 0.32861 0.33154 0.33218 0.33252 0.33266 0.33415 0.33566 0.33588 0.33634 0.33648 0.33693 0.33754 0.33779 0.33809 0.33890 0.34239 0.34245 0.34325 0.34338 0.34357 0.34373 0.34581 0.37326 0.38799 0.41403 0.42300 0.45361 0.45466 0.46127 0.46626 0.47348 0.55981 0.63691 0.64378 0.68609 0.69451 0.69630 0.70071 0.74308 0.76772 0.77285 0.00000 0.00005 0.00011 0.00016 0.00049 0.00070 0.00226 0.00547 0.00800 0.01061 0.01248 0.01479 0.01695 0.01757 0.01885 0.01941 0.02055 0.02068 0.02100 0.02147 0.02156 0.02178 0.02187 0.02208 0.02275 0.02348 0.02595 0.02822 0.02989 0.03386 0.03583 0.03859 0.04541 0.04848 0.05071 0.05685 0.06224 0.06652 0.06934 0.07219 0.07263 0.07304 0.07387 0.07406 0.07468 0.07533 0.07624 0.08328 0.08540 0.09815 0.10345 0.12738 0.13779 0.14448 0.15195 0.15701 0.15793 0.15858 0.15931 0.15970 0.15983 0.15985 0.15999 0.16000 0.16003 0.16006 0.16022 0.16038 0.16057 0.16092 0.16128 0.16134 0.16172 0.16277 0.16354 0.16430 0.16531 0.16746 0.17015 0.17574 0.17900 0.17951 0.20091 0.21606 0.21955 0.22042 0.22090 0.23395 0.23647 0.23771 0.24121 0.24132 0.24477 0.24710 0.25212 0.25504 0.32304 0.32340 0.32356 0.32645 0.32861 0.33154 0.33218 0.33252 0.33266 0.33415 0.33566 0.33588 0.33634 0.33648 0.33693 0.33754 0.33779 0.33809 0.33890 0.34239 0.34245 0.34325 0.34338 0.34357 0.34373 0.34581 0.37326 0.38799 0.41403 0.42300 0.45361 0.45466 0.46127 0.46626 0.47348 0.55981 0.63691 0.64378 0.68609 0.69451 0.69630 0.70071 0.74308 0.76772 0.77285 Angle between quadratic step and forces= 81.56 degrees. 1 2 3 0.00136630 0.00000363 0.00000000 0.00000352 0.00000001 0.00000001 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 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 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 3.88499 4.55167 3.86095 3.86374 3.89382 5.18891 2.59420 2.77203 2.07017 2.07020 2.83149 2.38589 2.38251 2.83779 3.85678 3.87135 3.87490 3.85548 2.38279 2.39079 2.83792 2.38282 2.39217 2.83797 5.29730 2.38111 2.38707 2.83798 2.08708 2.07877 2.07809 2.08064 2.08633 2.07727 2.08578 2.08163 2.07675 2.08663 2.07975 2.07755 2.65860 2.65757 2.62918 2.06690 2.63212 2.05627 2.63768 2.06768 2.63748 2.06778 2.06762 2.08193 2.07804 2.09050 1.50226 1.58305 1.55634 1.19897 1.52699 1.54067 1.50829 2.55124 1.56878 1.98928 1.56533 2.05601 2.28416 2.01262 1.97678 2.00455 2.24341 2.01884 2.11202 2.18580 2.03545 2.06172 2.06699 1.55727 1.53460 1.52152 1.55161 1.56127 1.57586 1.57143 1.57182 2.08129 2.18925 2.06099 2.03284 2.09261 2.09498 2.18982 2.05224 2.04077 2.07768 2.07563 2.18636 2.05670 2.03983 2.10282 1.89327 1.92977 1.92989 1.88693 1.89089 1.93174 1.91915 1.89752 1.93395 1.88083 1.93106 1.90013 1.90022 1.91618 1.93539 1.87780 1.90594 1.92718 1.89536 1.92535 1.93195 1.88273 1.89676 1.93044 2.04363 2.18252 2.05704 2.11953 2.07443 2.08920 2.10725 2.10215 2.07365 2.09344 2.09152 2.09822 2.10471 2.08390 2.09458 2.08439 2.09986 2.09894 1.09521 1.78548 1.95430 1.92283 1.93196 1.87884 1.88421 1.88957 3.01055 3.13939 3.10887 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0.00037 0.00037 0.00033 0.00034 0.00033 0.00035 0.00034 0.00034 0.00034 0.00032 0.00033 -0.00022 -0.00064 -0.00009 0.00033 0.00630 0.00610 0.00572 0.00592 0.00571 0.00534 -0.00021 -0.00022 -0.00012 -0.00012 0.00028 0.00026 0.00025 0.00028 0.00026 0.00025 -0.00024 -0.00037 -0.00018 -0.00019 -0.00016 -0.00015 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00006 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00025 -0.00027 -0.00025 -0.00031 -0.00026 -0.00027 -0.00026 -0.00032 -0.00027 -0.00029 -0.00027 -0.00066 -0.00062 -0.00063 -0.00062 0.00027 0.00027 0.00027 0.00040 0.00030 0.00031 0.00030 0.00032 0.00031 0.00031 0.00046 -0.00032 0.00004 -0.00031 -0.00032 -0.00001 0.00002 0.00001 0.00004 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00018 0.00003 0.00020 0.00008 0.00009 0.00009 0.00011 0.00011 0.00011 -0.00022 -0.00009 -0.00017 -0.00030 0.00198 0.00207 0.00186 0.00210 0.00219 0.00198 0.00036 0.00037 0.00037 0.00033 0.00034 0.00033 0.00035 0.00034 0.00034 0.00034 0.00032 0.00033 -0.00022 -0.00064 -0.00009 0.00033 0.00630 0.00610 0.00572 0.00592 0.00571 0.00534 -0.00022 -0.00022 -0.00012 -0.00012 0.00028 0.00026 0.00025 0.00028 0.00026 0.00025 -0.00024 -0.00037 -0.00018 -0.00019 -0.00016 -0.00015 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 3.88497 4.55167 3.86097 3.86372 3.89385 5.18889 2.59420 2.77203 2.07017 2.07020 2.83148 2.38590 2.38250 2.83778 3.85680 3.87134 3.87493 3.85547 2.38278 2.39080 2.83793 2.38281 2.39217 2.83797 5.29669 2.38111 2.38707 2.83798 2.08708 2.07877 2.07808 2.08062 2.08635 2.07728 2.08573 2.08170 2.07673 2.08663 2.07975 2.07755 2.65861 2.65757 2.62918 2.06690 2.63212 2.05627 2.63768 2.06768 2.63748 2.06778 2.06761 2.08193 2.07804 2.09051 1.50226 1.58306 1.55634 1.19911 1.52698 1.54067 1.50829 2.55123 1.56876 1.98946 1.56534 2.05587 2.28418 2.01260 1.97679 2.00454 2.24342 2.01884 2.11202 2.18580 2.03548 2.06169 2.06698 1.55726 1.53461 1.52151 1.55161 1.56122 1.57589 1.57143 1.57184 2.08129 2.18925 2.06106 2.03277 2.09262 2.09498 2.18982 2.05225 2.04076 2.07768 2.07563 2.18637 2.05669 2.03984 2.10281 1.89327 1.92975 1.92989 1.88691 1.89090 1.93174 1.91921 1.89745 1.93393 1.88090 1.93113 1.90001 1.90042 1.91591 1.93545 1.87766 1.90627 1.92699 1.89536 1.92534 1.93196 1.88272 1.89677 1.93043 2.04362 2.18252 2.05704 2.11953 2.07443 2.08920 2.10725 2.10215 2.07366 2.09344 2.09152 2.09822 2.10471 2.08390 2.09458 2.08439 2.09986 2.09894 1.09522 1.78562 1.95429 1.92283 1.93196 1.87885 1.88420 1.88957 3.01055 3.13939 3.10887 3.05612 2.88392 3.12558 3.21556 3.13384 3.14491 3.52598 0.02669 -1.49934 1.56828 2.76680 -0.02012 -1.58183 1.55644 3.12923 1.56598 0.00428 -3.14063 -1.56785 -1.57849 -3.14019 -0.00192 1.57086 3.13748 1.57578 -1.56913 0.00365 -0.73309 -2.29480 0.84347 2.41626 1.49397 -0.00768 -1.51600 2.66185 -1.49268 0.00998 1.51840 0.00116 1.52818 -1.53980 -2.70793 1.89977 2.67569 0.48871 -1.31624 -2.95361 -0.01593 0.02717 2.96485 3.01553 -0.12504 0.03215 -3.10842 1.26223 0.94863 -2.01154 -2.32514 1.05002 3.14041 -1.05338 -2.29688 -0.20650 1.88290 -0.01808 -3.13703 -0.00694 3.11171 -0.70698 1.34842 -2.84741 2.45557 -1.77221 0.31515 0.02162 1.55635 -1.49982 -0.00254 -1.56013 1.54904 -0.00549 1.55150 -1.55703 -0.00984 -1.54443 1.51164 -0.00294 -3.12813 0.00825 3.13367 1.88876 -2.34310 -0.20913 -1.23790 0.81343 2.94739 0.01577 -3.09588 -0.01798 3.09385 1.60089 -2.61602 -0.47034 -1.51336 0.55293 2.69861 0.79562 -2.72927 0.01409 -3.10072 -0.00975 3.10529 1.71406 -2.50923 -0.36683 -1.40302 0.65687 2.79927 -3.13731 0.01191 0.00334 -3.13062 3.14032 -0.01858 -0.00025 3.12404 -0.00457 3.14047 3.12934 -0.00881 -0.00161 3.13850 -3.12618 0.01394 0.00261 -3.13891 3.14075 -0.00078 0.00044 -3.14123 -3.13967 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.011626 0.001366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501126e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 13 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 4 7 10 13 16 44 3 33 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 44 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.0559 2.4086 2.0431 2.0446 2.0605 2.7459 1.3728 1.4669 1.0955 1.0955 1.4984 1.2626 1.2608 1.5017 2.0409 2.0486 2.0505 2.0402 1.2609 1.2652 1.5018 1.2609 1.2659 1.5018 2.8032 1.26 1.2632 1.5018 1.1044 1.1 1.0997 1.101 1.104 1.0992 1.1037 1.1016 1.099 1.1042 1.1006 1.0994 1.4069 1.4063 1.3913 1.0938 1.3929 1.0881 1.3958 1.0942 1.3957 1.0942 1.0941 1.1017 1.0997 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 7 7 7 7 10 10 13 16 3 3 33 2 2 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 2 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 46 46 46 46 46 46 7 10 13 44 10 13 16 44 16 44 16 44 33 44 44 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 2 13 47 48 49 48 49 49 86.0731 90.702 89.1716 68.696 87.4902 88.2736 86.4185 146.175 89.8847 113.9774 89.6865 117.8005 130.8728 115.3148 113.261 114.852 128.5381 115.6712 121.0097 125.2372 116.6229 118.1279 118.4298 89.2248 87.9261 87.1767 88.9005 89.4543 90.2901 90.0365 90.0587 119.249 125.4348 118.0858 116.4729 119.8979 120.0338 125.4672 117.5846 116.9274 119.042 118.9247 125.2694 117.8402 116.8738 120.4827 108.4761 110.5675 110.5743 108.1129 108.3397 110.6805 109.9591 108.7198 110.8073 107.7635 110.6416 108.8696 108.8744 109.7888 110.8896 107.59 109.2021 110.4191 108.5961 110.3142 110.6928 107.8724 108.6763 110.6058 117.0913 125.049 117.8597 121.4402 118.856 119.7024 120.7367 120.4445 118.8116 119.9455 119.8352 120.219 120.5908 119.3986 120.0105 119.4267 120.3131 120.2602 62.7506 102.3006 111.9732 110.1701 110.6929 107.6496 107.9573 108.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 10 6 8 12 4 10 6 8 1 1 7 7 13 1 1 7 7 16 13 14 11 44 16 13 14 11 7 4 1 1 4 7 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8736 178.1253 175.1028 165.2383 179.0817 184.2379 179.5582 180.1893 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 7 10 13 44 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 44 44 44 44 4 7 16 44 4 7 16 7 10 13 44 4 7 10 16 33 33 44 44 3 3 44 44 3 3 33 33 2 2 2 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 11 17 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 16 16 16 16 44 44 44 44 3 3 3 3 33 33 33 33 44 44 44 44 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 44 44 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 15 15 15 15 2 2 2 2 45 46 45 46 34 35 34 35 1 13 1 13 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 2 2 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 1.5074 -85.9284 89.8336 158.5128 -1.1353 -90.6172 89.1934 179.3064 89.7414 0.2595 -179.9299 -89.8168 -90.4231 -179.9051 -0.0944 90.0186 179.783 90.3011 -89.8883 0.2247 -41.9651 -131.447 48.3636 138.4766 85.5824 -0.4558 -86.8759 152.4903 -85.5418 0.5541 86.9804 0.0479 87.5403 -88.242 -155.1795 108.8671 153.3039 28.0187 -75.3967 -169.2291 -0.9136 1.5559 169.8713 172.7749 -7.1651 1.8408 -178.0991 72.3199 54.342 -115.2541 -133.232 60.1572 179.9271 -60.3596 -131.6076 -11.8377 107.8756 -1.0234 -179.7339 -0.388 178.3048 -40.6204 77.1401 -163.2509 140.5738 -101.6656 17.9433 1.218 89.1513 -85.9544 -0.1644 -89.4084 88.7341 -0.3348 88.8748 -89.231 -0.5828 -88.5079 86.5922 -0.156 -179.1916 0.4778 179.5272 107.8569 -134.5991 -12.3104 -71.2652 46.2787 168.5675 0.9156 -177.3686 -1.023 177.2714 91.7078 -149.9017 -26.9628 -86.7249 31.6655 154.6045 45.5994 -156.3545 0.8178 -177.6473 -0.5498 177.9286 98.2036 -143.7728 -21.0219 -80.3914 37.6321 160.3831 -179.7538 0.683 0.1906 -179.3726 179.9256 -1.0671 -0.0139 178.9934 -0.2613 179.936 179.2983 -0.5044 -0.0917 179.8226 -179.1149 0.7993 0.1504 -179.8466 179.9524 -0.0447 0.0236 -179.9794 -179.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0621657336 PCM UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 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2.132130 2.735590 6.749644 7.171189 6.635790 4.824457 4.775553 4.651420 8.664945 9.155190 9.029447 9.110226 6.840699 6.745248 7.782272 7.076348 1.103745 0.000000 4.574520 5.316914 5.472409 4.721483 4.950739 5.049565 4.951945 3.166026 2.142157 2.584843 6.836282 7.190932 6.589276 5.609835 5.669704 5.299929 8.673058 8.958799 9.097414 9.241837 5.719698 5.423195 6.724527 5.946122 1.101553 1.779475 0.000000 5.038115 6.447239 6.456695 5.331109 5.230334 4.885475 4.544382 2.499261 2.154063 3.264337 6.586661 7.231194 6.915823 5.058672 5.431388 5.471630 8.719305 9.076076 9.280196 9.088660 6.097829 6.084324 7.129985 6.071547 1.098969 1.795519 1.807166 0.000000 4.315792 6.012749 4.959475 6.279439 6.755126 6.271963 4.287501 4.764345 4.927510 4.773800 4.703134 4.867909 4.731792 2.368646 1.501792 2.359246 5.844675 6.839549 5.870492 5.907747 8.256302 8.701919 8.650349 8.721456 5.871487 5.513083 6.703685 6.381321 0.000000 4.709667 6.272792 5.192992 6.653495 7.157717 6.705583 4.764686 5.593002 5.806096 5.535384 4.703515 4.705541 4.656967 2.938460 2.128912 2.802033 5.431605 6.491107 5.325222 5.422260 8.640075 9.140021 8.904926 9.152786 6.857792 6.552167 7.648465 7.388090 1.104199 0.000000 4.584529 5.936166 4.754919 6.613839 7.227789 6.877344 4.975852 5.146356 5.051136 4.781333 5.550042 5.588080 5.229702 3.205349 2.148070 2.553277 6.598128 7.569494 6.514878 6.778363 8.717919 9.041803 9.156265 9.244019 5.817522 5.291674 6.576366 6.435540 1.100555 1.782241 0.000000 5.051924 6.938148 5.950426 6.907959 7.225123 6.578312 4.542963 4.866525 5.198549 5.300464 5.098078 5.489328 5.530088 2.510754 2.151944 3.250896 6.457965 7.448637 6.601549 6.372231 8.716909 9.217198 9.166598 9.061705 6.017682 5.632997 6.958547 6.357921 1.099392 1.790357 1.808737 0.000000 3.279747 1.466897 2.582996 3.002599 4.155194 5.136049 5.408617 5.330041 4.473326 3.339636 6.058950 5.546032 4.419941 6.304449 5.877277 4.741089 6.613890 6.663658 6.631858 7.590002 4.735109 4.225982 5.090429 5.701697 5.183866 5.566720 4.724181 6.126420 7.053088 7.462638 6.917215 7.894185 0.000000 4.121177 2.451687 3.776466 3.115240 4.080928 5.253910 5.999519 6.053405 5.332805 4.350771 6.473211 5.938306 4.925523 7.211024 6.938358 5.855922 6.852929 6.672151 6.935604 7.867547 4.209966 3.526291 4.416224 5.211568 6.037604 6.591519 5.479290 6.859980 8.207654 8.564611 8.175016 9.026950 1.406873 0.000000 3.927636 2.549301 3.177809 3.890833 4.909224 5.759648 5.896631 5.324194 4.241401 3.211155 6.910294 6.555495 5.456453 6.627225 6.162102 5.086703 7.750403 7.888642 7.794429 8.665469 5.504977 4.894741 6.061420 6.335549 4.556091 4.814924 3.927277 5.549239 7.234925 7.801782 6.946572 8.003417 1.406327 2.409607 0.000000 5.256916 3.749466 5.001788 4.052114 4.775633 5.957519 6.925836 6.687907 5.901816 5.080482 7.593147 7.174170 6.227363 8.245518 8.043902 7.007124 8.114944 7.864697 8.263057 9.106537 4.577036 3.640450 4.887820 5.433728 6.328267 6.942269 5.573509 7.072061 9.327476 9.771817 9.256380 10.089402 2.440696 1.391304 2.790347 0.000000 4.196452 2.625965 3.989449 3.019656 3.933774 5.144101 5.993805 6.394639 5.849770 4.880219 6.128867 5.480272 4.536521 7.283916 7.058068 5.998896 6.209026 5.907812 6.275564 7.252319 3.958597 3.429026 3.893779 5.026981 6.737993 7.331479 6.289244 7.514326 8.351459 8.588086 8.422421 9.194273 2.158899 1.093754 3.400516 2.154079 0.000000 5.102221 3.809995 4.563588 4.669490 5.495029 6.402960 6.832483 6.030108 4.931287 4.139934 7.965871 7.690201 6.652540 7.736501 7.381537 6.375016 8.883952 8.918096 8.994630 9.802241 5.785307 4.971702 6.408863 6.514229 4.927588 5.278427 4.049131 5.802490 8.481477 9.108519 8.189203 9.182204 2.433123 2.776042 1.392859 2.410492 3.869761 0.000000 3.871795 2.812465 2.943467 4.350212 5.371834 6.042309 5.822627 5.111265 3.946798 2.911521 6.948774 6.641624 5.540659 6.233194 5.647859 4.602165 7.895904 8.179709 7.899360 8.750942 6.178835 5.685993 6.784696 6.961251 4.160323 4.184301 3.657335 5.227347 6.573586 7.198448 6.167104 7.327328 2.170844 3.405769 1.088130 3.878158 4.312518 2.141243 0.000000 5.676711 4.286256 5.326295 4.745796 5.443070 6.499429 7.306022 6.679629 5.726284 4.994566 8.278582 7.969886 6.991400 8.484992 8.243799 7.235535 9.053840 8.916184 9.210171 10.008541 5.372427 4.406931 5.893462 6.098827 5.827020 6.355705 4.922597 6.580544 9.454090 10.020391 9.267215 10.163629 2.821909 2.413039 2.422117 1.395799 3.402971 1.395696 3.398114 0.000000 6.051127 4.607515 5.921867 4.596054 5.147735 6.371333 7.571346 7.440961 6.757663 6.009580 8.104950 7.677627 6.817078 9.033310 8.908605 7.898778 8.499583 8.113465 8.680243 9.492784 4.635395 3.643708 4.800413 5.438045 7.201749 7.890484 6.439249 7.861835 10.235263 10.640262 10.224296 10.989251 3.427307 2.155843 3.884490 1.094168 2.477624 3.405726 4.972317 2.163977 0.000000 5.811255 4.697678 5.253130 5.547094 6.303024 7.103233 7.419396 6.356751 5.182738 4.539697 8.723415 8.526764 7.503591 8.189914 7.817627 6.876544 9.781401 9.874234 9.898729 10.662896 6.625040 5.812694 7.334463 7.257330 4.863609 5.087227 3.900229 5.705919 8.822910 9.531830 8.441833 9.461598 3.419140 3.870242 2.152597 3.404399 4.963951 1.094220 2.454431 2.161706 4.313309 0.000000 6.695484 5.380186 6.407884 5.661268 6.221907 7.258240 8.186022 7.427683 6.481651 5.879073 9.228418 8.972995 8.034185 9.421700 9.229556 8.258764 10.054632 9.869813 10.245282 10.998841 5.971609 4.932061 6.516082 6.581180 6.399891 6.949432 5.406922 7.056764 10.440670 11.045858 10.241291 11.110593 3.916039 3.406757 3.413320 2.164950 4.308437 2.164295 4.297298 1.094135 2.498739 2.494347 0.000000 2.745855 1.095487 2.090632 2.768456 3.973266 4.857742 4.932541 5.654575 5.171049 4.034071 4.840199 3.987751 2.803210 5.726602 5.266915 4.130749 4.772674 4.825670 4.633331 5.818552 4.727750 4.625978 4.698457 5.784675 6.307643 6.673430 6.165574 7.186246 6.419328 6.529741 6.478656 7.356496 2.149681 2.552377 3.461683 3.943365 2.246628 4.581631 3.872556 4.781639 4.597940 5.558802 5.850638 0.000000 2.722025 2.085375 1.095502 4.119176 5.260722 5.720993 4.905879 5.626373 5.143122 4.004529 4.823050 3.981571 2.792791 4.810834 3.929972 2.731264 4.803751 5.336577 4.411945 5.666681 6.415035 6.478998 6.516246 7.352465 6.274556 6.287778 6.404340 7.219900 4.691012 4.693973 4.575531 5.744809 3.490902 4.508558 4.243854 5.822432 4.488398 5.617877 4.032377 6.293420 6.656867 6.337261 7.383802 2.301787 0.000000 3.258912 2.587030 1.498359 4.718608 5.845470 6.273704 5.376502 5.265112 4.393411 3.256035 6.063470 5.573438 4.445651 5.106989 4.139542 2.983545 6.688294 7.237244 6.462826 7.466260 7.009730 6.857079 7.416918 7.856303 5.078308 4.833564 5.103216 6.137270 4.748448 5.161356 4.239813 5.687893 3.266888 4.643682 3.208626 5.644647 5.118906 4.534707 2.495512 5.605052 6.673427 4.933929 6.612743 3.512628 2.206214 0.000000 3.102291 2.958906 2.166605 4.520688 5.528072 5.862310 4.957654 4.477682 3.494831 2.459509 6.001819 5.730478 4.703294 4.741598 3.910553 2.902059 7.001860 7.543264 6.937848 7.720047 6.715027 6.548358 7.271682 7.460930 4.026533 3.741585 4.075782 5.094103 4.614463 5.241165 4.121229 5.414413 3.318942 4.714780 2.950677 5.567769 5.323934 4.175977 2.071686 5.351992 6.630903 4.441101 6.304255 3.977931 3.007898 1.101709 0.000000 3.725890 3.450159 2.142564 5.455593 6.529010 6.808351 5.623283 5.637954 4.898020 3.892766 6.179246 5.690085 4.656957 4.954110 3.822933 2.798664 6.723779 7.408254 6.411838 7.405010 7.792066 7.745806 8.164914 8.609879 5.605575 5.216338 5.798335 6.616581 4.105637 4.432636 3.466969 5.082079 4.319213 5.670761 4.303214 6.722706 6.054246 5.614945 3.534516 6.704239 7.736983 5.953009 7.707532 4.225161 2.361730 1.099654 1.776974 0.000000 4.195574 2.942356 2.154131 5.384916 6.561067 7.119471 6.392160 6.163261 5.178851 4.029924 7.074211 6.515985 5.329653 6.205636 5.237722 4.088584 7.564044 8.043417 7.270744 8.399795 7.589530 7.295972 7.983212 8.476119 5.668974 5.389610 5.514023 6.760752 5.770181 6.158700 5.164710 6.703520 3.313997 4.643523 3.051886 5.506427 5.216460 4.248203 2.336889 5.348831 6.541007 4.565875 6.301803 3.880847 2.874178 1.106247 1.785792 1.787605 0.000000 C17H22O8Rh2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1243,.2072,-.5108;-1.8975,.3763,-1.878;-1.1253,1.4804,-2.141;-.8947,-1.5038,-.0004;-.4294,-2.3072,.8552;.6709,-2.1732,1.456;1.821,-.5433,1.0252;.8505,.5053,2.4934;-.1963,1.1458,2.2036;-.7232,1.2092,1.0552;2.6648,-1.543,-.5538;2.1289,-1.4891,-1.6939;1.0825,-.8383,-1.9836;2.9167,1.1147,.5635;2.4606,1.9308,-.2812;1.351,1.8223,-.8749;2.7586,-2.2905,-2.7969;2.2765,-3.2837,-2.8271;2.5976,-1.8024,-3.7695;3.8323,-2.4327,-2.6067;-1.2522,-3.5286,1.1488;-2.3194,-3.2613,1.1924;-1.1195,-4.2516,.3251;-.9317,-3.9986,2.0894;-.8763,1.9203,3.2959;-.7122,2.9982,3.1246;-1.9623,1.7392,3.2608;-.4733,1.6452,4.2806;3.3111,3.1146,-.6429;3.8411,2.8925,-1.5858;2.6807,4.001,-.8104;4.0557,3.3121,.1415;-3.1084,.2235,-1.0643;-3.7627,-1.0209,-1.1167;-3.6605,1.2222,-.2424;-4.9213,-1.2629,-.3854;-3.3416,-1.8128,-1.7427;-4.8183,.9795,.4929;-3.1797,2.1947,-.1577;-5.4549,-.2608,.4265;-5.4094,-2.2403,-.4466;-5.2273,1.7713,1.1277;-6.3644,-.4455,1.0061;-1.659,-.5139,-2.4703;-.3803,1.3434,-2.9324;-1.3196,2.8893,-1.6694;-1.3003,2.9625,-.5703;-.5191,3.5339,-2.0605;-2.2894,3.2889,-2.0208; 0.2332825 0.1363017 0.1296361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 467 467 467 467 467 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 468 468 468 468 MxSgAt= 49 MxSgA2= 49. 1 -5.78872451e-01 5.04921956e-01 -1.13000841e-01 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 45 6 6 8 6 8 45 8 6 8 8 6 8 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 6 1 1 1 0.000370278 0.001092219 -0.000465503 -0.001072083 0.001121246 -0.000970501 -0.000390395 -0.000947675 -0.000512404 -0.000004665 0.000152794 -0.000009388 -0.000050355 0.000128667 -0.000051595 -0.000132114 0.000193634 0.000019812 -0.000064548 0.000376783 0.000424252 -0.000030693 -0.000057493 -0.000217076 0.000041553 0.000017655 -0.000008086 0.000093277 0.000147748 -0.000075285 0.000426383 -0.000212704 0.000371755 0.000137562 0.000024670 0.000067395 0.000274224 0.000045099 -0.000097816 0.000303991 -0.000283538 0.000228978 0.000261183 -0.000092919 0.000028143 0.000356175 -0.000027422 -0.000070737 0.000257720 -0.000078614 0.000100711 0.000026707 -0.000009581 0.000008699 0.000018589 -0.000014715 0.000004169 0.000031002 -0.000000972 0.000008586 -0.000073984 0.000093740 -0.000061266 0.000008662 -0.000006234 0.000001947 -0.000020604 0.000007028 0.000021809 -0.000015656 -0.000002193 -0.000020132 0.000025078 -0.000030092 0.000063309 -0.000006986 -0.000011863 0.000019290 0.000017550 -0.000014321 0.000002409 0.000007334 0.000012060 0.000004230 0.000451148 -0.000189085 0.000041480 0.000038113 -0.000017300 -0.000001025 0.000047914 -0.000010481 -0.000002775 0.000041186 -0.000020686 0.000007390 -0.000714942 -0.000048771 -0.000999984 -0.001062458 -0.000056627 -0.000420800 -0.000309445 0.000081241 -0.000730883 -0.000488272 -0.000381848 0.000325740 -0.000121290 -0.000014091 -0.000079134 0.000159907 -0.000132352 0.000260321 -0.000023119 0.000015371 -0.000056992 0.000099769 -0.000411443 0.000698316 -0.000048394 -0.000064842 0.000043173 0.000047532 -0.000006632 0.000051958 -0.000013870 -0.000117465 0.000151308 -0.000059100 -0.000199618 -0.000290346 0.000064559 0.000037445 -0.000114432 0.000964001 0.000008122 0.001864521 0.000049697 -0.000216318 0.000011702 0.000135131 0.000071777 0.000304818 -0.000053251 0.000050595 0.000119937 0.001864521 0.000345384 (Enter /opt/g16/l716.exe) Closed 1 1 1 -1481.85211556335 -1481.85213305882 -0.000017495478 -1481.85213332061 -0.000000261789 -1481.85213332485 -0.000000004234 -1481.85213332944 -0.000000004592 -1481.85213333121 -0.000000001770 -1481.85213333128 -0.000000000075 -1481.85213333135 -0.000000000061 -1481.85213333133 0.000000000012 -1481.85213333 9 1.331183202052e+03 -1.023141659835e+04 4.011221751284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026074132 LenY= 4025851820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/g16/l716.exe) PT148643.800S 2026-08-12T07:06:16.000 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 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.165647 -0.238307 -0.154186 -0.368297 0.345895 -0.378912 0.635262 -0.376723 0.350300 -0.372373 -0.374112 0.348390 -0.376332 -0.375256 0.350125 -0.374934 -0.344527 0.176150 0.164281 0.158746 -0.343327 0.175257 0.162738 0.158560 -0.343651 0.163131 0.175477 0.158292 -0.343925 0.176294 0.162309 0.159818 0.109030 -0.143359 -0.153358 -0.107394 0.115164 -0.108950 0.113615 -0.107112 0.108371 0.108782 0.110457 0.228572 0.154455 -0.317427 0.163195 0.149199 0.154949 -0.00000 -19.23195 -19.23047 -19.23033 -19.23026 -19.23016 -19.22997 -19.22977 -19.22916 -10.36718 -10.36634 -10.36622 -10.36528 -10.26097 -10.25808 -10.25260 -10.24104 -10.24025 -10.23995 -10.23914 -10.23911 -10.23364 -10.23362 -10.23311 -10.23267 -10.22531 -3.31328 -3.28396 -2.05697 -2.05464 -2.05097 -2.03112 -2.03019 -2.01188 -1.11694 -1.11056 -1.10997 -1.10987 -1.02411 -1.01859 -1.01699 -1.01679 -0.88470 -0.82997 -0.77171 -0.76404 -0.76226 -0.76018 -0.75880 -0.75846 -0.70988 -0.63168 -0.62288 -0.59085 -0.58197 -0.57557 -0.56827 -0.56407 -0.54942 -0.53976 -0.52070 -0.51539 -0.51094 -0.50799 -0.50425 -0.50085 -0.49976 -0.49570 -0.48961 -0.48667 -0.48624 -0.47653 -0.47608 -0.45565 -0.44082 -0.43787 -0.43440 -0.42246 -0.42181 -0.42102 -0.41958 -0.41585 -0.40309 -0.40266 -0.39968 -0.39332 -0.39197 -0.38971 -0.38337 -0.37386 -0.37116 -0.35625 -0.35237 -0.34731 -0.34512 -0.34443 -0.34241 -0.33951 -0.33664 -0.33650 -0.32378 -0.32256 -0.31489 -0.29290 -0.28826 -0.28560 -0.27926 -0.27038 -0.24324 -0.23551 -0.23367 -0.23147 -0.07934 -0.04989 -0.03860 -0.02615 -0.00560 0.00734 0.00810 0.01549 0.02200 0.03336 0.04535 0.05065 0.06069 0.06402 0.07574 0.08566 0.09528 0.09894 0.11417 0.12405 0.12546 0.12906 0.13264 0.13613 0.14123 0.14202 0.14458 0.14691 0.14815 0.15277 0.15514 0.16027 0.16686 0.16961 0.17363 0.18385 0.18550 0.19129 0.19362 0.20053 0.21929 0.21967 0.23104 0.23218 0.23450 0.23895 0.24366 0.25985 0.27238 0.29585 0.30039 0.30927 0.32379 0.33390 0.33555 0.34214 0.34938 0.36991 0.37595 0.37883 0.38310 0.38841 0.39459 0.40705 0.41462 0.41771 0.41857 0.43236 0.43749 0.44240 0.44505 0.44728 0.45970 0.46546 0.47209 0.47268 0.47729 0.48496 0.49091 0.49364 0.50596 0.50796 0.51433 0.51743 0.52993 0.53409 0.53848 0.54194 0.54821 0.55176 0.55539 0.55893 0.55983 0.56364 0.56532 0.57585 0.59775 0.60404 0.61151 0.61701 0.62014 0.62566 0.62878 0.63447 0.63986 0.64823 0.65043 0.65749 0.66239 0.66779 0.67587 0.68046 0.68727 0.69158 0.69640 0.69903 0.70279 0.70759 0.71157 0.71368 0.71572 0.71797 0.72112 0.72556 0.72695 0.72987 0.73222 0.73277 0.73594 0.74024 0.74543 0.75123 0.75533 0.75657 0.76379 0.76890 0.77718 0.77991 0.78164 0.79266 0.79419 0.80385 0.81364 0.82319 0.83181 0.84186 0.84301 0.84948 0.85432 0.86714 0.87228 0.87445 0.88570 0.90613 0.92613 0.94404 0.97344 0.99446 1.01114 1.01262 1.04827 1.06524 1.07544 1.09497 1.10082 1.11698 1.11939 1.14936 1.16211 1.16388 1.16742 1.17166 1.19440 1.20694 1.22175 1.22973 1.23964 1.25415 1.25921 1.28142 1.29528 1.30249 1.31671 1.32112 1.34729 1.35528 1.36498 1.37100 1.38181 1.39836 1.43201 1.43477 1.45024 1.46812 1.47081 1.48162 1.49474 1.50268 1.51060 1.51213 1.52060 1.52608 1.54297 1.56194 1.57610 1.59620 1.60080 1.60802 1.61126 1.63104 1.63899 1.64643 1.68499 1.71102 1.72614 1.74425 1.75325 1.77004 1.78179 1.78879 1.79532 1.80238 1.80764 1.82686 1.83022 1.83562 1.83976 1.85291 1.87075 1.89437 1.91096 1.91823 1.94171 1.95749 1.97988 1.98548 1.99531 2.00411 2.01012 2.02169 2.03040 2.08282 2.08834 2.08895 2.09319 2.09674 2.10777 2.11376 2.13605 2.14011 2.14715 2.15143 2.16091 2.17266 2.20063 2.20641 2.20999 2.22214 2.22592 2.24038 2.25985 2.27354 2.28130 2.29474 2.29483 2.30239 2.31063 2.35021 2.35381 2.41589 2.43181 2.43376 2.43689 2.46150 2.47176 2.48024 2.52492 2.54064 2.56838 2.60808 2.61732 2.62263 2.62436 2.62781 2.64628 2.66355 2.66396 2.67294 2.67680 2.69290 2.73522 2.74180 2.77035 2.77222 2.78313 2.78763 2.81711 2.83054 2.83368 2.84247 2.85822 2.92600 2.94716 2.95652 2.96154 2.96446 2.97037 3.07501 3.08099 3.08235 3.10215 3.16954 3.18331 3.19419 3.19561 3.19590 3.36538 3.37323 3.37372 3.39168 3.40263 3.57034 3.57539 3.57664 3.58272 3.65224 3.66029 3.66295 3.67251 48.69656 48.89756 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 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.050172 -0.116691 -0.161616 -0.358196 0.350564 -0.377537 0.582585 -0.373911 0.346863 -0.373077 -0.376638 0.352819 -0.375884 -0.376900 0.351466 -0.362955 -0.345499 0.174903 0.160776 0.159447 -0.345577 0.165173 0.171884 0.156449 -0.346953 0.171233 0.165625 0.156350 -0.343977 0.174530 0.162482 0.157909 0.126931 -0.144111 -0.133623 -0.108485 0.102999 -0.111464 0.095245 -0.100371 0.109595 0.107439 0.112194 0.171057 0.186571 -0.304179 0.206898 0.150285 0.157202 -0.00000 -7.99856303e-01 3.87917486e-01 -5.78370003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0330 0.9860 -1.4701 2.6956 -177.5518 -162.8053 -178.0845 6.7555 -15.3502 6.3687 -4.7380 10.0086 -5.2706 6.7555 -15.3502 6.3687 116.8221 -23.3337 31.4136 39.2249 -7.6775 19.1639 52.8497 -3.7300 2.7948 -2.4476 -6582.5619 -2995.5233 -2499.9779 101.4384 -211.3284 49.8616 11.4182 -23.0175 40.4740 -1528.4404 -1531.6405 -894.1135 26.5387 -34.7166 -51.5303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1481.8521333 6.512E-9 4.104E-6 -9.3129609,6.6725994,2.6403616,7.1661384,-9.2576845,3.6451855 C01 [X(C17H22O8Rh2)] -0.9169058 0.4345136 -0.3086156 -0.000001781 0.000001212 -0.000004811 -0.000003036 -0.000003093 0.000001930 -0.000004496 -0.000002166 0.000000373 0.000004363 -0.000002719 -0.000000012 0.000002709 0.000001626 0.000004334 0.000008692 0.000006773 -0.000002220 -0.000000400 0.000001116 -0.000001889 0.000004658 0.000003939 -0.000002172 -0.000002764 0.000004430 -0.000002095 0.000002912 -0.000000038 -0.000000794 -0.000002377 0.000002773 -0.000004961 0.000003359 0.000001426 -0.000000216 -0.000004705 0.000002554 -0.000002082 -0.000000382 0.000007059 -0.000000933 -0.000006115 0.000004186 -0.000006606 -0.000002647 0.000003147 -0.000001177 -0.000000158 0.000003312 -0.000002610 0.000000772 0.000001743 -0.000001166 -0.000002629 0.000001797 -0.000001875 -0.000000589 0.000004162 -0.000003389 0.000009522 0.000000851 0.000007168 0.000006503 -0.000002196 -0.000000796 0.000006162 -0.000000856 0.000000046 0.000009598 0.000001333 -0.000001026 0.000003733 0.000004975 -0.000003248 -0.000000691 0.000002044 -0.000001502 0.000002738 -0.000000920 0.000000476 0.000003485 0.000003271 -0.000001842 -0.000005719 0.000005892 -0.000004302 -0.000007617 0.000005468 -0.000006094 -0.000007677 0.000004700 -0.000005491 -0.000005947 0.000007060 -0.000006839 -0.000000095 -0.000004799 0.000004312 0.000001271 -0.000004038 0.000003239 -0.000000894 -0.000004177 0.000003456 0.000004162 -0.000006613 0.000006983 0.000002092 -0.000004967 0.000004367 0.000001278 -0.000005573 0.000004209 -0.000002643 -0.000003231 0.000001706 0.000002437 -0.000006558 0.000005413 0.000004864 -0.000007257 0.000006532 0.000000582 -0.000005586 0.000004424 0.000004332 -0.000007485 0.000006564 0.000002487 -0.000005561 0.000001927 -0.000005899 -0.000000915 0.000000001 -0.000004524 -0.000002136 0.000001748 -0.000004458 -0.000000936 -0.000000067 -0.000007331 -0.000001243 -0.000000756 -0.000007136 -0.000003784 0.000001760 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2181,.2874,-.5631;-2.5375,.5706,-1.2883;-1.8332,1.6704,-1.7115;-1.1101,-1.426,.1407;-.4497,-2.2827,.7919;.7798,-2.2037,1.0593;1.8172,-.5782,.3907;1.3406,.4124,2.1194;.2779,1.0893,2.1687;-.5506,1.2238,1.2221;2.1425,-1.5117,-1.4058;1.3074,-1.3868,-2.3422;.2454,-.6997,-2.2926;2.7945,1.0781,-.2906;2.1465,1.9467,-.9334;.9109,1.8929,-1.1902;1.5696,-2.1426,-3.6132;1.0641,-3.1224,-3.5485;1.1566,-1.6011,-4.4771;2.6475,-2.3173,-3.7436;-1.1979,-3.5001,1.2536;-2.1987,-3.2129,1.6115;-1.3299,-4.1817,.3952;-.6404,-4.0253,2.0421;-.0366,1.8198,3.4426;.1101,2.9015,3.2793;-1.0936,1.6639,3.7107;.6193,1.4852,4.2584;2.9006,3.1295,-1.4699;3.1331,2.9458,-2.5336;2.2802,4.0366,-1.4115;3.8436,3.2698,-.9225;-3.4723,.4011,-.1706;-4.158,-.8246,-.0892;-3.733,1.367,.8178;-5.0693,-1.08,.9307;-3.96,-1.5914,-.8435;-4.6424,1.1107,1.8412;-3.214,2.3233,.8047;-5.315,-.1106,1.9044;-5.5888,-2.0422,.9682;-4.8264,1.8768,2.6005;-6.0285,-.306,2.7105;-2.5084,-.2923,-1.9626;-1.3487,1.5591,-2.6877;-1.836,3.0564,-1.1424;-1.5031,3.0716,-.0923;-1.1572,3.7035,-1.7167;-2.851,3.4944,-1.1848; Gaussian 16 GINC-A6 YUMCAO hexane opt TS ES64L-G16RevC.01 141 C1[X(C17H22O8Rh2)] RPBE1PBE def2SVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPP 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 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2181,.2874,-.5631;-2.5375,.5706,-1.2883;-1.8332,1.6704,-1.7115;-1.1101,-1.426,.1407;-.4497,-2.2827,.7919;.7798,-2.2037,1.0593;1.8172,-.5782,.3907;1.3406,.4124,2.1194;.2779,1.0893,2.1687;-.5506,1.2238,1.2221;2.1425,-1.5117,-1.4058;1.3074,-1.3868,-2.3422;.2454,-.6997,-2.2926;2.7945,1.0781,-.2906;2.1465,1.9467,-.9334;.9109,1.8929,-1.1902;1.5696,-2.1426,-3.6132;1.0641,-3.1224,-3.5485;1.1566,-1.6011,-4.4771;2.6475,-2.3173,-3.7436;-1.1979,-3.5001,1.2536;-2.1987,-3.2129,1.6115;-1.3299,-4.1817,.3952;-.6404,-4.0253,2.0421;-.0366,1.8198,3.4426;.1101,2.9015,3.2793;-1.0936,1.6639,3.7107;.6193,1.4852,4.2584;2.9006,3.1295,-1.4699;3.1331,2.9458,-2.5336;2.2802,4.0366,-1.4115;3.8436,3.2698,-.9225;-3.4723,.4011,-.1706;-4.158,-.8246,-.0892;-3.733,1.367,.8178;-5.0693,-1.08,.9307;-3.96,-1.5914,-.8435;-4.6424,1.1107,1.8412;-3.214,2.3233,.8047;-5.315,-.1106,1.9044;-5.5888,-2.0422,.9682;-4.8264,1.8768,2.6005;-6.0285,-.306,2.7105;-2.5084,-.2923,-1.9626;-1.3487,1.5591,-2.6877;-1.836,3.0564,-1.1424;-1.5031,3.0716,-.0923;-1.1572,3.7035,-1.7167;-2.851,3.4944,-1.1848; hexane opt TS Redundant internal coordinates found in file. (old form). 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 49 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 229.5000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 229.5000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "/scratch/yumcao/23377/Gau-145347.chk" 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 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 13 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 4 7 10 13 16 44 3 33 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 44 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.0559 2.4086 2.0431 2.0446 2.0605 2.7459 1.3728 1.4669 1.0955 1.0955 1.4984 1.2626 1.2608 1.5017 2.0409 2.0486 2.0505 2.0402 1.2609 1.2652 1.5018 1.2609 1.2659 1.5018 2.8032 1.26 1.2632 1.5018 1.1044 1.1 1.0997 1.101 1.104 1.0992 1.1037 1.1016 1.099 1.1042 1.1006 1.0994 1.4069 1.4063 1.3913 1.0938 1.3929 1.0881 1.3958 1.0942 1.3957 1.0942 1.0941 1.1017 1.0997 1.1062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 7 7 7 7 10 10 13 16 3 3 33 2 2 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 2 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 46 46 46 46 46 46 7 10 13 44 10 13 16 44 16 44 16 44 33 44 44 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 2 13 47 48 49 48 49 49 86.0731 90.702 89.1716 68.696 87.4902 88.2736 86.4185 146.175 89.8847 113.9774 89.6865 117.8005 130.8728 115.3148 113.261 114.852 128.5381 115.6712 121.0097 125.2372 116.6229 118.1279 118.4298 89.2248 87.9261 87.1767 88.9005 89.4543 90.2901 90.0365 90.0587 119.249 125.4348 118.0858 116.4729 119.8979 120.0338 125.4672 117.5846 116.9274 119.042 118.9247 125.2694 117.8402 116.8738 120.4827 108.4761 110.5675 110.5743 108.1129 108.3397 110.6805 109.9591 108.7198 110.8073 107.7635 110.6416 108.8696 108.8744 109.7888 110.8896 107.59 109.2021 110.4191 108.5961 110.3142 110.6928 107.8724 108.6763 110.6058 117.0913 125.049 117.8597 121.4402 118.856 119.7024 120.7367 120.4445 118.8116 119.9455 119.8352 120.219 120.5908 119.3986 120.0105 119.4267 120.3131 120.2602 62.7506 102.3006 111.9732 110.1701 110.6929 107.6496 107.9573 108.2647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 10 6 8 12 4 10 6 8 12 1 1 7 7 13 1 1 7 7 13 16 13 14 11 44 16 13 14 11 44 7 4 1 1 4 7 4 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8736 178.1253 175.1028 165.2383 179.0817 184.2379 179.5582 180.1893 202.0119 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 7 10 13 44 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 44 44 44 44 4 7 16 44 4 7 16 7 10 13 44 4 7 10 16 33 33 44 44 3 3 44 44 3 3 33 33 2 2 2 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 11 17 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 16 16 16 16 44 44 44 44 3 3 3 3 33 33 33 33 44 44 44 44 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 44 44 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 15 15 15 15 2 2 2 2 45 46 45 46 34 35 34 35 1 13 1 13 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 2 2 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 1.5074 -85.9284 89.8336 158.5128 -1.1353 -90.6172 89.1934 179.3064 89.7414 0.2595 -179.9299 -89.8168 -90.4231 -179.9051 -0.0944 90.0186 179.783 90.3011 -89.8883 0.2247 -41.9651 -131.447 48.3636 138.4766 85.5824 -0.4558 -86.8759 152.4903 -85.5418 0.5541 86.9804 0.0479 87.5403 -88.242 -155.1795 108.8671 153.3039 28.0187 -75.3967 -169.2291 -0.9136 1.5559 169.8713 172.7749 -7.1651 1.8408 -178.0991 72.3199 54.342 -115.2541 -133.232 60.1572 179.9271 -60.3596 -131.6076 -11.8377 107.8756 -1.0234 -179.7339 -0.388 178.3048 -40.6204 77.1401 -163.2509 140.5738 -101.6656 17.9433 1.218 89.1513 -85.9544 -0.1644 -89.4084 88.7341 -0.3348 88.8748 -89.231 -0.5828 -88.5079 86.5922 -0.156 -179.1916 0.4778 179.5272 107.8569 -134.5991 -12.3104 -71.2652 46.2787 168.5675 0.9156 -177.3686 -1.023 177.2714 91.7078 -149.9017 -26.9628 -86.7249 31.6655 154.6045 45.5994 -156.3545 0.8178 -177.6473 -0.5498 177.9286 98.2036 -143.7728 -21.0219 -80.3914 37.6321 160.3831 -179.7538 0.683 0.1906 -179.3726 179.9256 -1.0671 -0.0139 178.9934 -0.2613 179.936 179.2983 -0.5044 -0.0917 179.8226 -179.1149 0.7993 0.1504 -179.8466 179.9524 -0.0447 0.0236 -179.9794 -179.8902 0.1069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00010 0.00014 0.00016 0.00058 0.00066 0.00196 0.00492 0.00675 0.00734 0.00764 0.00789 0.00812 0.01090 0.01153 0.01277 0.01522 0.01559 0.01789 0.01862 0.01915 0.02189 0.02373 0.02420 0.02628 0.02725 0.02861 0.02957 0.02997 0.03271 0.03399 0.03506 0.03536 0.03711 0.04192 0.04331 0.04859 0.05333 0.05356 0.05369 0.05374 0.05536 0.05542 0.05548 0.05554 0.05669 0.05727 0.05970 0.06632 0.07059 0.07346 0.07917 0.08567 0.09629 0.10710 0.10746 0.10770 0.11252 0.11692 0.11772 0.11837 0.12119 0.12212 0.12258 0.12320 0.12327 0.12337 0.12355 0.12380 0.12690 0.13139 0.13155 0.13220 0.13234 0.13591 0.13766 0.13812 0.13849 0.13872 0.14223 0.14479 0.14756 0.17104 0.17358 0.17877 0.19177 0.19324 0.19873 0.20301 0.21244 0.21629 0.21821 0.21853 0.21899 0.22308 0.23249 0.30427 0.31943 0.32290 0.32359 0.32584 0.33044 0.33435 0.34214 0.34271 0.34304 0.34354 0.34370 0.34647 0.34820 0.34946 0.34964 0.35053 0.35165 0.35295 0.35340 0.35383 0.35413 0.35482 0.35921 0.36162 0.36218 0.36397 0.36490 0.36564 0.40800 0.43249 0.43588 0.48542 0.49152 0.52356 0.52929 0.53645 0.54111 0.54129 0.57092 0.59824 0.61464 0.63682 0.64823 0.65596 Angle between quadratic step and forces= 83.46 degrees. 1 2 3 0.00753511 0.00013729 0.00000003 0.00013319 0.00000024 0.00000024 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 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 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 3.88499 4.55167 3.86095 3.86374 3.89382 5.18891 2.59420 2.77203 2.07017 2.07020 2.83149 2.38589 2.38251 2.83779 3.85678 3.87135 3.87490 3.85548 2.38279 2.39079 2.83792 2.38282 2.39217 2.83797 5.29730 2.38111 2.38707 2.83798 2.08708 2.07877 2.07809 2.08064 2.08633 2.07727 2.08578 2.08163 2.07675 2.08663 2.07975 2.07755 2.65860 2.65757 2.62918 2.06690 2.63212 2.05627 2.63768 2.06768 2.63748 2.06778 2.06762 2.08193 2.07804 2.09050 1.50226 1.58305 1.55634 1.19897 1.52699 1.54067 1.50829 2.55124 1.56878 1.98928 1.56533 2.05601 2.28416 2.01262 1.97678 2.00455 2.24341 2.01884 2.11202 2.18580 2.03545 2.06172 2.06699 1.55727 1.53460 1.52152 1.55161 1.56127 1.57586 1.57143 1.57182 2.08129 2.18925 2.06099 2.03284 2.09261 2.09498 2.18982 2.05224 2.04077 2.07768 2.07563 2.18636 2.05670 2.03983 2.10282 1.89327 1.92977 1.92989 1.88693 1.89089 1.93174 1.91915 1.89752 1.93395 1.88083 1.93106 1.90013 1.90022 1.91618 1.93539 1.87780 1.90594 1.92718 1.89536 1.92535 1.93195 1.88273 1.89676 1.93044 2.04363 2.18252 2.05704 2.11953 2.07443 2.08920 2.10725 2.10215 2.07365 2.09344 2.09152 2.09822 2.10471 2.08390 2.09458 2.08439 2.09986 2.09894 1.09521 1.78548 1.95430 1.92283 1.93196 1.87884 1.88421 1.88957 3.01055 3.13939 3.10887 3.05612 2.88395 3.12556 3.21556 3.13388 3.14490 3.52577 0.02631 -1.49973 1.56789 2.76657 -0.01982 -1.58157 1.55672 3.12949 1.56628 0.00453 -3.14037 -1.56760 -1.57818 -3.13994 -0.00165 1.57112 3.13781 1.57605 -1.56885 0.00392 -0.73243 -2.29418 0.84410 2.41687 1.49369 -0.00795 -1.51627 2.66146 -1.49299 0.00967 1.51809 0.00084 1.52787 -1.54011 -2.70839 1.90009 2.67566 0.48902 -1.31592 -2.95360 -0.01595 0.02715 2.96481 3.01549 -0.12505 0.03213 -3.10842 1.26222 0.94845 -2.01156 -2.32534 1.04994 3.14032 -1.05347 -2.29699 -0.20661 1.88278 -0.01786 -3.13695 -0.00677 3.11201 -0.70896 1.34635 -2.84927 2.45348 -1.77440 0.31317 0.02126 1.55598 -1.50019 -0.00287 -1.56047 1.54870 -0.00584 1.55116 -1.55737 -0.01017 -1.54475 1.51132 -0.00272 -3.12748 0.00834 3.13334 1.88246 -2.34920 -0.21486 -1.24381 0.80772 2.94206 0.01598 -3.09567 -0.01785 3.09397 1.60060 -2.61628 -0.47059 -1.51364 0.55267 2.69836 0.79586 -2.72890 0.01427 -3.10053 -0.00960 3.10544 1.71398 -2.50931 -0.36690 -1.40310 0.65680 2.79921 -3.13730 0.01192 0.00333 -3.13064 3.14029 -0.01862 -0.00024 3.12402 -0.00456 3.14048 3.12934 -0.00880 -0.00160 3.13850 -3.12615 0.01395 0.00263 -3.13892 3.14076 -0.00078 0.00041 -3.14123 -3.13968 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00006 -0.00006 -0.00000 0.00002 0.00009 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00007 -0.00006 0.00000 0.00054 -0.00050 0.00006 0.00004 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00014 -0.00011 -0.00004 0.00008 0.00010 -0.00017 0.00126 -0.00166 0.00043 -0.00098 0.00210 -0.00114 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00005 -0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00007 -0.00001 0.00004 0.00012 0.00001 0.00006 -0.00006 0.00004 -0.00011 -0.00025 -0.00015 -0.00021 -0.00030 0.00010 0.00013 0.00008 0.00015 0.00018 0.00021 0.00017 0.00024 0.00011 0.00014 0.00010 0.00017 0.00009 0.00012 0.00008 0.00015 0.00001 0.00004 -0.00000 0.00007 -0.00082 -0.00079 -0.00082 -0.00076 -0.00015 -0.00017 -0.00015 -0.00026 -0.00035 -0.00031 -0.00022 -0.00019 -0.00011 -0.00023 -0.00019 -0.00002 -0.00003 -0.00011 -0.00011 -0.00098 -0.00112 -0.00090 -0.00103 0.00011 0.00021 0.00003 0.00013 0.00134 0.00132 0.00137 0.00133 0.00131 0.00136 0.00035 0.00055 -0.00022 -0.00042 0.00285 0.00295 0.00266 0.00302 0.00313 0.00284 0.00001 0.00011 0.00006 0.00028 0.00026 0.00026 -0.00006 -0.00004 -0.00003 -0.00009 -0.00018 -0.00014 -0.00103 -0.00369 0.00130 0.00393 0.04020 0.03881 0.03654 0.03778 0.03639 0.03412 -0.00006 -0.00005 0.00018 0.00017 0.00015 0.00014 0.00014 0.00016 0.00015 0.00015 -0.00017 -0.00005 -0.00009 -0.00008 0.00028 0.00027 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00012 0.00011 0.00004 -0.00010 -0.00010 -0.00024 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 -0.00000 0.00015 0.00014 -0.00005 -0.00000 -0.00006 -0.00001 0.00007 0.00002 0.00008 0.00003 0.00006 0.00001 0.00004 -0.00003 -0.00003 -0.00026 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00001 -0.00008 0.00007 0.00002 -0.00001 0.00001 -0.00000 -0.00053 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00029 0.00040 -0.00013 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00001 0.00004 -0.00010 0.00004 0.00003 -0.00002 -0.00010 0.00017 0.00002 -0.00005 -0.00006 0.00002 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00006 -0.00006 -0.00000 0.00002 0.00009 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00007 -0.00006 0.00000 0.00054 -0.00050 0.00006 0.00004 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00014 -0.00011 -0.00004 0.00008 0.00010 -0.00017 0.00126 -0.00166 0.00043 -0.00098 0.00209 -0.00114 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00005 -0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00007 -0.00001 0.00004 0.00012 0.00001 0.00006 -0.00006 0.00004 -0.00011 -0.00025 -0.00015 -0.00021 -0.00030 0.00010 0.00013 0.00008 0.00015 0.00018 0.00021 0.00017 0.00024 0.00011 0.00014 0.00010 0.00017 0.00009 0.00012 0.00008 0.00015 0.00001 0.00004 -0.00000 0.00007 -0.00082 -0.00079 -0.00082 -0.00076 -0.00015 -0.00017 -0.00015 -0.00026 -0.00035 -0.00031 -0.00022 -0.00019 -0.00011 -0.00023 -0.00019 -0.00002 -0.00003 -0.00011 -0.00011 -0.00098 -0.00112 -0.00090 -0.00103 0.00011 0.00021 0.00003 0.00013 0.00134 0.00132 0.00137 0.00133 0.00131 0.00136 0.00035 0.00055 -0.00022 -0.00042 0.00285 0.00295 0.00266 0.00302 0.00313 0.00284 0.00001 0.00011 0.00006 0.00028 0.00026 0.00026 -0.00006 -0.00004 -0.00003 -0.00009 -0.00018 -0.00014 -0.00103 -0.00369 0.00130 0.00393 0.04020 0.03881 0.03654 0.03778 0.03638 0.03412 -0.00006 -0.00005 0.00018 0.00017 0.00015 0.00014 0.00014 0.00016 0.00015 0.00015 -0.00017 -0.00005 -0.00009 -0.00008 0.00028 0.00027 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00012 0.00011 0.00004 -0.00010 -0.00010 -0.00024 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 -0.00000 0.00015 0.00014 -0.00005 -0.00000 -0.00006 -0.00001 0.00007 0.00002 0.00008 0.00003 3.88505 4.55168 3.86099 3.86371 3.89379 5.18866 2.59421 2.77204 2.07018 2.07019 2.83150 2.38588 2.38252 2.83778 3.85677 3.87130 3.87493 3.85548 2.38272 2.39086 2.83795 2.38281 2.39218 2.83797 5.29677 2.38111 2.38707 2.83798 2.08708 2.07877 2.07808 2.08061 2.08636 2.07728 2.08549 2.08203 2.07662 2.08663 2.07975 2.07755 2.65860 2.65758 2.62918 2.06690 2.63212 2.05626 2.63768 2.06768 2.63749 2.06778 2.06762 2.08194 2.07805 2.09049 1.50224 1.58313 1.55633 1.19901 1.52690 1.54071 1.50831 2.55122 1.56869 1.98946 1.56535 2.05596 2.28411 2.01264 1.97681 2.00456 2.24337 2.01887 2.11203 2.18580 2.03552 2.06166 2.06699 1.55729 1.53469 1.52147 1.55158 1.56124 1.57585 1.57141 1.57189 2.08123 2.18925 2.06152 2.03233 2.09267 2.09502 2.18981 2.05224 2.04076 2.07764 2.07564 2.18637 2.05669 2.03983 2.10280 1.89327 1.92976 1.92988 1.88692 1.89089 1.93174 1.91928 1.89741 1.93391 1.88091 1.93116 1.89997 1.90147 1.91452 1.93582 1.87682 1.90803 1.92604 1.89536 1.92534 1.93195 1.88273 1.89676 1.93043 2.04361 2.18251 2.05706 2.11953 2.07443 2.08920 2.10723 2.10214 2.07369 2.09343 2.09152 2.09822 2.10472 2.08390 2.09457 2.08439 2.09986 2.09894 1.09515 1.78553 1.95428 1.92284 1.93198 1.87882 1.88418 1.88960 3.01055 3.13946 3.10887 3.05616 2.88407 3.12557 3.21562 3.13383 3.14494 3.52566 0.02606 -1.49988 1.56769 2.76627 -0.01972 -1.58144 1.55680 3.12964 1.56647 0.00474 -3.14020 -1.56736 -1.57807 -3.13980 -0.00155 1.57129 3.13790 1.57617 -1.56877 0.00407 -0.73242 -2.29414 0.84410 2.41694 1.49288 -0.00875 -1.51709 2.66069 -1.49314 0.00950 1.51795 0.00057 1.52751 -1.54042 -2.70861 1.89990 2.67554 0.48879 -1.31611 -2.95362 -0.01597 0.02705 2.96470 3.01451 -0.12617 0.03123 -3.10945 1.26233 0.94866 -2.01153 -2.32521 1.05128 -3.14155 -1.05210 -2.29565 -0.20530 1.88415 -0.01751 -3.13640 -0.00700 3.11159 -0.70611 1.34930 -2.84661 2.45650 -1.77127 0.31601 0.02127 1.55609 -1.50013 -0.00259 -1.56021 1.54896 -0.00590 1.55112 -1.55740 -0.01027 -1.54494 1.51118 -0.00376 -3.13117 0.00964 3.13727 1.92266 -2.31039 -0.17832 -1.20603 0.84410 2.97617 0.01592 -3.09572 -0.01767 3.09414 1.60075 -2.61614 -0.47045 -1.51348 0.55282 2.69851 0.79568 -2.72895 0.01418 -3.10061 -0.00932 3.10571 1.71396 -2.50932 -0.36692 -1.40310 0.65680 2.79920 -3.13730 0.01190 0.00345 -3.13053 3.14033 -0.01873 -0.00034 3.12378 -0.00461 3.14044 3.12931 -0.00883 -0.00159 3.13849 -3.12600 0.01409 0.00258 -3.13892 3.14070 -0.00079 0.00048 -3.14121 -3.13960 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.080712 0.007537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.387537e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 13 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 4 7 10 13 16 44 3 33 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 44 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.0559 2.4086 2.0431 2.0446 2.0605 2.7459 1.3728 1.4669 1.0955 1.0955 1.4984 1.2626 1.2608 1.5017 2.0409 2.0486 2.0505 2.0402 1.2609 1.2652 1.5018 1.2609 1.2659 1.5018 2.8032 1.26 1.2632 1.5018 1.1044 1.1 1.0997 1.101 1.104 1.0992 1.1037 1.1016 1.099 1.1042 1.1006 1.0994 1.4069 1.4063 1.3913 1.0938 1.3929 1.0881 1.3958 1.0942 1.3957 1.0942 1.0941 1.1017 1.0997 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 7 7 7 7 10 10 13 16 3 3 33 2 2 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 2 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 46 46 46 46 46 46 7 10 13 44 10 13 16 44 16 44 16 44 33 44 44 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 2 13 47 48 49 48 49 49 86.0731 90.702 89.1716 68.696 87.4902 88.2736 86.4185 146.175 89.8847 113.9774 89.6865 117.8005 130.8728 115.3148 113.261 114.852 128.5381 115.6712 121.0097 125.2372 116.6229 118.1279 118.4298 89.2248 87.9261 87.1767 88.9005 89.4543 90.2901 90.0365 90.0587 119.249 125.4348 118.0858 116.4729 119.8979 120.0338 125.4672 117.5846 116.9274 119.042 118.9247 125.2694 117.8402 116.8738 120.4827 108.4761 110.5675 110.5743 108.1129 108.3397 110.6805 109.9591 108.7198 110.8073 107.7635 110.6416 108.8696 108.8744 109.7888 110.8896 107.59 109.2021 110.4191 108.5961 110.3142 110.6928 107.8724 108.6763 110.6058 117.0913 125.049 117.8597 121.4402 118.856 119.7024 120.7367 120.4445 118.8116 119.9455 119.8352 120.219 120.5908 119.3986 120.0105 119.4267 120.3131 120.2602 62.7506 102.3006 111.9732 110.1701 110.6929 107.6496 107.9573 108.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 10 6 8 12 4 10 6 8 1 1 7 7 13 1 1 7 7 16 13 14 11 44 16 13 14 11 7 4 1 1 4 7 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8736 178.1253 175.1028 165.2383 179.0817 184.2379 179.5582 180.1893 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 7 10 13 44 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 44 44 44 44 4 7 16 44 4 7 16 7 10 13 44 4 7 10 16 33 33 44 44 3 3 44 44 3 3 33 33 2 2 2 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 11 17 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 16 16 16 16 44 44 44 44 3 3 3 3 33 33 33 33 44 44 44 44 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 44 44 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 15 15 15 15 2 2 2 2 45 46 45 46 34 35 34 35 1 13 1 13 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 2 2 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 1.5074 -85.9284 89.8336 158.5128 -1.1353 -90.6172 89.1934 179.3064 89.7414 0.2595 -179.9299 -89.8168 -90.4231 -179.9051 -0.0944 90.0186 179.783 90.3011 -89.8883 0.2247 -41.9651 -131.447 48.3636 138.4766 85.5824 -0.4558 -86.8759 152.4903 -85.5418 0.5541 86.9804 0.0479 87.5403 -88.242 -155.1795 108.8671 153.3039 28.0187 -75.3967 -169.2291 -0.9136 1.5559 169.8713 172.7749 -7.1651 1.8408 -178.0991 72.3199 54.342 -115.2541 -133.232 60.1572 -180.0729 -60.3596 -131.6076 -11.8377 107.8756 -1.0234 -179.7339 -0.388 178.3048 -40.6204 77.1401 -163.2509 140.5738 -101.6656 17.9433 1.218 89.1513 -85.9544 -0.1644 -89.4084 88.7341 -0.3348 88.8748 -89.231 -0.5828 -88.5079 86.5922 -0.156 -179.1916 0.4778 179.5272 107.8569 -134.5991 -12.3104 -71.2652 46.2787 168.5675 0.9156 -177.3686 -1.023 177.2714 91.7078 -149.9017 -26.9628 -86.7249 31.6655 154.6045 45.5994 -156.3545 0.8178 -177.6473 -0.5498 177.9286 98.2036 -143.7728 -21.0219 -80.3914 37.6321 160.3831 -179.7538 0.683 0.1906 -179.3726 179.9256 -1.0671 -0.0139 178.9934 -0.2613 179.936 179.2983 -0.5044 -0.0917 179.8226 -179.1149 0.7993 0.1504 -179.8466 179.9524 -0.0447 0.0236 -179.9794 -179.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 471 A 442 A 442 823 471 111 111 3407.2249369832 49 49 49 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0654253033 PCM UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.446479 0.000000 2.416586 1.372793 0.000000 2.055850 2.840004 3.679793 0.000000 2.914623 4.102051 4.879307 1.262560 0.000000 3.135904 4.920592 5.432676 2.240626 1.260768 0.000000 2.408641 4.806394 4.775019 3.057750 2.864426 2.040922 0.000000 3.105046 5.164973 5.131460 3.647045 3.497352 2.877952 2.048632 0.000000 2.889956 4.488441 4.455428 3.516494 3.714205 3.510912 2.882899 1.260919 0.000000 2.043125 3.267463 3.232759 2.916128 3.534253 3.680298 3.089483 2.245062 1.265152 0.000000 3.085381 5.123641 5.101510 3.602504 3.484764 2.900400 2.050506 4.095390 4.797779 4.652062 0.000000 2.880237 4.441310 4.428072 3.465621 3.703039 3.537797 2.895293 4.810908 5.247823 4.792946 1.260933 0.000000 2.044603 3.219708 3.205558 2.878433 3.535899 3.712488 3.112109 4.679968 4.806730 4.084931 2.246050 1.265880 0.000000 3.126579 5.448197 4.877088 4.658516 4.794922 4.080576 2.040231 2.892189 3.518720 3.674130 2.894079 3.535066 3.696849 0.000000 2.912403 4.894840 4.064533 4.809784 5.254036 4.802580 2.870008 3.510426 3.721558 3.527512 3.490532 3.715060 3.530651 1.260028 0.000000 2.060522 3.694516 2.802071 4.107407 4.818287 4.675486 3.070381 3.651072 3.511282 2.898822 3.626960 3.498759 2.894832 2.240850 1.263185 0.000000 4.290049 5.443815 5.452957 4.667586 4.847914 4.739206 4.305822 6.280438 6.748665 6.261697 2.366236 1.501791 2.362136 4.786768 4.923099 4.752941 0.000000 4.709954 5.631868 5.894021 4.605978 4.672847 4.707085 4.749465 6.685572 7.144429 6.652496 2.889400 2.127540 2.849025 5.590391 5.805728 5.544234 1.104435 0.000000 4.558037 5.341435 5.223970 5.147083 5.550383 5.581818 5.017760 6.899410 7.223346 6.586010 3.226898 2.150862 2.532765 5.233297 5.111210 4.803317 1.100036 1.784732 0.000000 5.011185 6.422793 6.333072 5.477334 5.492170 5.154463 4.561372 6.598026 7.223215 6.886620 2.523747 2.150674 3.239160 4.844949 5.131290 5.221264 1.099676 1.786998 1.809360 0.000000 4.313434 4.982585 5.994110 2.355498 1.501692 2.372711 4.286335 4.743582 4.906895 4.768157 4.710035 4.865448 4.743481 6.267642 6.755445 6.285250 5.760950 5.321644 6.480074 6.415449 0.000000 4.572038 4.778879 5.917910 2.557624 2.143856 3.192996 4.955731 5.091957 4.995268 4.748905 5.553754 5.590991 5.247008 6.852910 7.209650 6.602176 6.530226 6.105716 7.136321 7.277671 1.101028 0.000000 4.703949 5.184239 6.240026 2.776159 2.130299 2.967191 4.784235 5.586631 5.789063 5.523628 4.735999 4.718030 4.672196 6.719055 7.169925 6.666011 5.350944 4.733498 6.048262 6.035282 1.104040 1.781259 0.000000 5.056180 5.984342 6.924811 3.254611 2.153177 2.510213 4.544145 4.860436 5.197879 5.313524 5.094194 5.475219 5.534757 6.579078 7.230878 6.919548 6.357053 5.914045 7.183769 6.870356 1.099242 1.809394 1.792271 0.000000 4.292612 5.495062 5.460294 4.752872 4.901791 4.747145 4.301254 2.372384 1.501765 2.355805 6.273260 6.749286 6.270516 4.743569 4.891933 4.729254 8.250151 8.632038 8.709021 8.715540 5.868690 5.775443 6.853982 6.040779 0.000000 4.658940 5.771130 5.495547 5.483352 5.777302 5.607211 4.833943 3.009208 2.132130 2.735590 6.749644 7.171189 6.635790 4.824457 4.775553 4.651420 8.664945 9.155190 9.029447 9.110226 6.840699 6.745248 7.782272 7.076348 1.103745 0.000000 4.574520 5.316914 5.472409 4.721483 4.950739 5.049565 4.951945 3.166026 2.142157 2.584843 6.836282 7.190932 6.589276 5.609835 5.669704 5.299929 8.673058 8.958799 9.097414 9.241837 5.719698 5.423195 6.724527 5.946122 1.101553 1.779475 0.000000 5.038115 6.447239 6.456695 5.331109 5.230334 4.885475 4.544382 2.499261 2.154063 3.264337 6.586661 7.231194 6.915823 5.058672 5.431388 5.471630 8.719305 9.076076 9.280196 9.088660 6.097829 6.084324 7.129985 6.071547 1.098969 1.795519 1.807166 0.000000 4.315792 6.012749 4.959475 6.279439 6.755126 6.271963 4.287501 4.764345 4.927510 4.773800 4.703134 4.867909 4.731792 2.368646 1.501792 2.359246 5.844675 6.839549 5.870492 5.907747 8.256302 8.701919 8.650349 8.721456 5.871487 5.513083 6.703685 6.381321 0.000000 4.709667 6.272792 5.192992 6.653495 7.157717 6.705583 4.764686 5.593002 5.806096 5.535384 4.703515 4.705541 4.656967 2.938460 2.128912 2.802033 5.431605 6.491107 5.325222 5.422260 8.640075 9.140021 8.904926 9.152786 6.857792 6.552167 7.648465 7.388090 1.104199 0.000000 4.584529 5.936166 4.754919 6.613839 7.227789 6.877344 4.975852 5.146356 5.051136 4.781333 5.550042 5.588080 5.229702 3.205349 2.148070 2.553277 6.598128 7.569494 6.514878 6.778363 8.717919 9.041803 9.156265 9.244019 5.817522 5.291674 6.576366 6.435540 1.100555 1.782241 0.000000 5.051924 6.938148 5.950426 6.907959 7.225123 6.578312 4.542963 4.866525 5.198549 5.300464 5.098078 5.489328 5.530088 2.510754 2.151944 3.250896 6.457965 7.448637 6.601549 6.372231 8.716909 9.217198 9.166598 9.061705 6.017682 5.632997 6.958547 6.357921 1.099392 1.790357 1.808737 0.000000 3.279747 1.466897 2.582996 3.002599 4.155194 5.136049 5.408617 5.330041 4.473326 3.339636 6.058950 5.546032 4.419941 6.304449 5.877277 4.741089 6.613890 6.663658 6.631858 7.590002 4.735109 4.225982 5.090429 5.701697 5.183866 5.566720 4.724181 6.126420 7.053088 7.462638 6.917215 7.894185 0.000000 4.121177 2.451687 3.776466 3.115240 4.080928 5.253910 5.999519 6.053405 5.332805 4.350771 6.473211 5.938306 4.925523 7.211024 6.938358 5.855922 6.852929 6.672151 6.935604 7.867547 4.209966 3.526291 4.416224 5.211568 6.037604 6.591519 5.479290 6.859980 8.207654 8.564611 8.175016 9.026950 1.406873 0.000000 3.927636 2.549301 3.177809 3.890833 4.909224 5.759648 5.896631 5.324194 4.241401 3.211155 6.910294 6.555495 5.456453 6.627225 6.162102 5.086703 7.750403 7.888642 7.794429 8.665469 5.504977 4.894741 6.061420 6.335549 4.556091 4.814924 3.927277 5.549239 7.234925 7.801782 6.946572 8.003417 1.406327 2.409607 0.000000 5.256916 3.749466 5.001788 4.052114 4.775633 5.957519 6.925836 6.687907 5.901816 5.080482 7.593147 7.174170 6.227363 8.245518 8.043902 7.007124 8.114944 7.864697 8.263057 9.106537 4.577036 3.640450 4.887820 5.433728 6.328267 6.942269 5.573509 7.072061 9.327476 9.771817 9.256380 10.089402 2.440696 1.391304 2.790347 0.000000 4.196452 2.625965 3.989449 3.019656 3.933774 5.144101 5.993805 6.394639 5.849770 4.880219 6.128867 5.480272 4.536521 7.283916 7.058068 5.998896 6.209026 5.907812 6.275564 7.252319 3.958597 3.429026 3.893779 5.026981 6.737993 7.331479 6.289244 7.514326 8.351459 8.588086 8.422421 9.194273 2.158899 1.093754 3.400516 2.154079 0.000000 5.102221 3.809995 4.563588 4.669490 5.495029 6.402960 6.832483 6.030108 4.931287 4.139934 7.965871 7.690201 6.652540 7.736501 7.381537 6.375016 8.883952 8.918096 8.994630 9.802241 5.785307 4.971702 6.408863 6.514229 4.927588 5.278427 4.049131 5.802490 8.481477 9.108519 8.189203 9.182204 2.433123 2.776042 1.392859 2.410492 3.869761 0.000000 3.871795 2.812465 2.943467 4.350212 5.371834 6.042309 5.822627 5.111265 3.946798 2.911521 6.948774 6.641624 5.540659 6.233194 5.647859 4.602165 7.895904 8.179709 7.899360 8.750942 6.178835 5.685993 6.784696 6.961251 4.160323 4.184301 3.657335 5.227347 6.573586 7.198448 6.167104 7.327328 2.170844 3.405769 1.088130 3.878158 4.312518 2.141243 0.000000 5.676711 4.286256 5.326295 4.745796 5.443070 6.499429 7.306022 6.679629 5.726284 4.994566 8.278582 7.969886 6.991400 8.484992 8.243799 7.235535 9.053840 8.916184 9.210171 10.008541 5.372427 4.406931 5.893462 6.098827 5.827020 6.355705 4.922597 6.580544 9.454090 10.020391 9.267215 10.163629 2.821909 2.413039 2.422117 1.395799 3.402971 1.395696 3.398114 0.000000 6.051127 4.607515 5.921867 4.596054 5.147735 6.371333 7.571346 7.440961 6.757663 6.009580 8.104950 7.677627 6.817078 9.033310 8.908605 7.898778 8.499583 8.113465 8.680243 9.492784 4.635395 3.643708 4.800413 5.438045 7.201749 7.890484 6.439249 7.861835 10.235263 10.640262 10.224296 10.989251 3.427307 2.155843 3.884490 1.094168 2.477624 3.405726 4.972317 2.163977 0.000000 5.811255 4.697678 5.253130 5.547094 6.303024 7.103233 7.419396 6.356751 5.182738 4.539697 8.723415 8.526764 7.503591 8.189914 7.817627 6.876544 9.781401 9.874234 9.898729 10.662896 6.625040 5.812694 7.334463 7.257330 4.863609 5.087227 3.900229 5.705919 8.822910 9.531830 8.441833 9.461598 3.419140 3.870242 2.152597 3.404399 4.963951 1.094220 2.454431 2.161706 4.313309 0.000000 6.695484 5.380186 6.407884 5.661268 6.221907 7.258240 8.186022 7.427683 6.481651 5.879073 9.228418 8.972995 8.034185 9.421700 9.229556 8.258764 10.054632 9.869813 10.245282 10.998841 5.971609 4.932061 6.516082 6.581180 6.399891 6.949432 5.406922 7.056764 10.440670 11.045858 10.241291 11.110593 3.916039 3.406757 3.413320 2.164950 4.308437 2.164295 4.297298 1.094135 2.498739 2.494347 0.000000 2.745855 1.095487 2.090632 2.768456 3.973266 4.857742 4.932541 5.654575 5.171049 4.034071 4.840199 3.987751 2.803210 5.726602 5.266915 4.130749 4.772674 4.825670 4.633331 5.818552 4.727750 4.625978 4.698457 5.784675 6.307643 6.673430 6.165574 7.186246 6.419328 6.529741 6.478656 7.356496 2.149681 2.552377 3.461683 3.943365 2.246628 4.581631 3.872556 4.781639 4.597940 5.558802 5.850638 0.000000 2.722025 2.085375 1.095502 4.119176 5.260722 5.720993 4.905879 5.626373 5.143122 4.004529 4.823050 3.981571 2.792791 4.810834 3.929972 2.731264 4.803751 5.336577 4.411945 5.666681 6.415035 6.478998 6.516246 7.352465 6.274556 6.287778 6.404340 7.219900 4.691012 4.693973 4.575531 5.744809 3.490902 4.508558 4.243854 5.822432 4.488398 5.617877 4.032377 6.293420 6.656867 6.337261 7.383802 2.301787 0.000000 3.258912 2.587030 1.498359 4.718608 5.845470 6.273704 5.376502 5.265112 4.393411 3.256035 6.063470 5.573438 4.445651 5.106989 4.139542 2.983545 6.688294 7.237244 6.462826 7.466260 7.009730 6.857079 7.416918 7.856303 5.078308 4.833564 5.103216 6.137270 4.748448 5.161356 4.239813 5.687893 3.266888 4.643682 3.208626 5.644647 5.118906 4.534707 2.495512 5.605052 6.673427 4.933929 6.612743 3.512628 2.206214 0.000000 3.102291 2.958906 2.166605 4.520688 5.528072 5.862310 4.957654 4.477682 3.494831 2.459509 6.001819 5.730478 4.703294 4.741598 3.910553 2.902059 7.001860 7.543264 6.937848 7.720047 6.715027 6.548358 7.271682 7.460930 4.026533 3.741585 4.075782 5.094103 4.614463 5.241165 4.121229 5.414413 3.318942 4.714780 2.950677 5.567769 5.323934 4.175977 2.071686 5.351992 6.630903 4.441101 6.304255 3.977931 3.007898 1.101709 0.000000 3.725890 3.450159 2.142564 5.455593 6.529010 6.808351 5.623283 5.637954 4.898020 3.892766 6.179246 5.690085 4.656957 4.954110 3.822933 2.798664 6.723779 7.408254 6.411838 7.405010 7.792066 7.745806 8.164914 8.609879 5.605575 5.216338 5.798335 6.616581 4.105637 4.432636 3.466969 5.082079 4.319213 5.670761 4.303214 6.722706 6.054246 5.614945 3.534516 6.704239 7.736983 5.953009 7.707532 4.225161 2.361730 1.099654 1.776974 0.000000 4.195574 2.942356 2.154131 5.384916 6.561067 7.119471 6.392160 6.163261 5.178851 4.029924 7.074211 6.515985 5.329653 6.205636 5.237722 4.088584 7.564044 8.043417 7.270744 8.399795 7.589530 7.295972 7.983212 8.476119 5.668974 5.389610 5.514023 6.760752 5.770181 6.158700 5.164710 6.703520 3.313997 4.643523 3.051886 5.506427 5.216460 4.248203 2.336889 5.348831 6.541007 4.565875 6.301803 3.880847 2.874178 1.106247 1.785792 1.787605 0.000000 C17H22O8Rh2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1243,.2072,-.5108;-1.8975,.3763,-1.878;-1.1253,1.4804,-2.141;-.8947,-1.5038,-.0004;-.4294,-2.3072,.8552;.6709,-2.1732,1.456;1.821,-.5433,1.0252;.8505,.5053,2.4934;-.1963,1.1458,2.2036;-.7232,1.2092,1.0552;2.6648,-1.543,-.5538;2.1289,-1.4891,-1.6939;1.0825,-.8383,-1.9836;2.9167,1.1147,.5635;2.4606,1.9308,-.2812;1.351,1.8223,-.8749;2.7586,-2.2905,-2.7969;2.2765,-3.2837,-2.8271;2.5976,-1.8024,-3.7695;3.8323,-2.4327,-2.6067;-1.2522,-3.5286,1.1488;-2.3194,-3.2613,1.1924;-1.1195,-4.2516,.3251;-.9317,-3.9986,2.0894;-.8763,1.9203,3.2959;-.7122,2.9982,3.1246;-1.9623,1.7392,3.2608;-.4733,1.6452,4.2806;3.3111,3.1146,-.6429;3.8411,2.8925,-1.5858;2.6807,4.001,-.8104;4.0557,3.3121,.1415;-3.1084,.2235,-1.0643;-3.7627,-1.0209,-1.1167;-3.6605,1.2222,-.2424;-4.9213,-1.2629,-.3854;-3.3416,-1.8128,-1.7427;-4.8183,.9795,.4929;-3.1797,2.1947,-.1577;-5.4549,-.2608,.4265;-5.4094,-2.2403,-.4466;-5.2273,1.7713,1.1277;-6.3644,-.4455,1.0061;-1.659,-.5139,-2.4703;-.3803,1.3434,-2.9324;-1.3196,2.8893,-1.6694;-1.3003,2.9625,-.5703;-.5191,3.5339,-2.0605;-2.2894,3.2889,-2.0208; 0.2332825 0.1363017 0.1296361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 468 468 468 468 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1481.85213333131 -1481.85213333 1 1.331183204645e+03 -1.023141660359e+04 4.011221753930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026074132 LenY= 4025851820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 15100 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 3.99D+02 1.15D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 1.85D+02 2.92D+00. 147 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.80D+00 4.02D-01. 147 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 2.24D-02 2.88D-02. 147 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 7.13D-05 7.08D-04. 143 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 1.35D-07 3.66D-05. 56 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.80D-10 1.12D-06. 4 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 2.29D-13 4.71D-08. 1 vectors produced by pass 8 Test12= 3.67D-14 1.00D-09 XBig12= 2.86D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 939 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.501 9.180 341.947 -9.580 -2.896 308.362 479.384 -6.227 391.819 26.951 -20.067 387.563 (Enter /opt/g16/l716.exe) PT13483.900S 2026-08-12T07:20:29.000 -19.23195 -19.23047 -19.23033 -19.23026 -19.23016 -19.22997 -19.22977 -19.22916 -10.36718 -10.36634 -10.36622 -10.36528 -10.26097 -10.25808 -10.25260 -10.24104 -10.24025 -10.23995 -10.23914 -10.23911 -10.23364 -10.23362 -10.23311 -10.23267 -10.22531 -3.31328 -3.28396 -2.05697 -2.05464 -2.05097 -2.03112 -2.03019 -2.01188 -1.11694 -1.11056 -1.10997 -1.10987 -1.02411 -1.01859 -1.01699 -1.01679 -0.88470 -0.82997 -0.77171 -0.76404 -0.76226 -0.76018 -0.75880 -0.75846 -0.70988 -0.63168 -0.62288 -0.59085 -0.58197 -0.57557 -0.56827 -0.56407 -0.54942 -0.53976 -0.52070 -0.51539 -0.51094 -0.50799 -0.50425 -0.50085 -0.49976 -0.49570 -0.48961 -0.48667 -0.48624 -0.47653 -0.47608 -0.45565 -0.44082 -0.43787 -0.43440 -0.42246 -0.42181 -0.42102 -0.41958 -0.41585 -0.40309 -0.40266 -0.39968 -0.39332 -0.39197 -0.38971 -0.38337 -0.37386 -0.37116 -0.35625 -0.35237 -0.34731 -0.34512 -0.34443 -0.34241 -0.33951 -0.33664 -0.33650 -0.32378 -0.32256 -0.31489 -0.29290 -0.28826 -0.28560 -0.27926 -0.27038 -0.24324 -0.23551 -0.23367 -0.23147 -0.07934 -0.04989 -0.03860 -0.02615 -0.00560 0.00734 0.00810 0.01549 0.02200 0.03336 0.04535 0.05065 0.06069 0.06402 0.07574 0.08566 0.09528 0.09894 0.11417 0.12405 0.12546 0.12906 0.13264 0.13613 0.14123 0.14202 0.14458 0.14691 0.14815 0.15277 0.15514 0.16027 0.16686 0.16961 0.17363 0.18385 0.18550 0.19129 0.19362 0.20053 0.21929 0.21967 0.23104 0.23218 0.23450 0.23895 0.24366 0.25985 0.27238 0.29585 0.30039 0.30927 0.32379 0.33390 0.33555 0.34214 0.34938 0.36991 0.37595 0.37883 0.38310 0.38841 0.39459 0.40705 0.41462 0.41771 0.41857 0.43236 0.43749 0.44240 0.44505 0.44728 0.45970 0.46546 0.47209 0.47268 0.47729 0.48496 0.49091 0.49364 0.50596 0.50796 0.51433 0.51743 0.52993 0.53409 0.53848 0.54194 0.54821 0.55176 0.55539 0.55893 0.55983 0.56364 0.56532 0.57585 0.59775 0.60404 0.61151 0.61701 0.62014 0.62566 0.62878 0.63447 0.63986 0.64823 0.65043 0.65749 0.66239 0.66779 0.67587 0.68046 0.68727 0.69158 0.69640 0.69903 0.70279 0.70759 0.71157 0.71368 0.71572 0.71797 0.72112 0.72556 0.72695 0.72987 0.73222 0.73277 0.73594 0.74024 0.74543 0.75123 0.75533 0.75657 0.76379 0.76890 0.77718 0.77991 0.78164 0.79266 0.79419 0.80385 0.81364 0.82319 0.83181 0.84186 0.84301 0.84948 0.85432 0.86714 0.87228 0.87445 0.88570 0.90613 0.92613 0.94404 0.97344 0.99446 1.01114 1.01262 1.04827 1.06524 1.07544 1.09497 1.10082 1.11698 1.11939 1.14936 1.16211 1.16388 1.16742 1.17166 1.19440 1.20694 1.22175 1.22973 1.23964 1.25415 1.25921 1.28142 1.29528 1.30249 1.31671 1.32112 1.34729 1.35528 1.36498 1.37100 1.38181 1.39836 1.43201 1.43477 1.45024 1.46812 1.47081 1.48162 1.49474 1.50268 1.51060 1.51213 1.52060 1.52608 1.54297 1.56194 1.57610 1.59620 1.60080 1.60802 1.61126 1.63104 1.63899 1.64643 1.68499 1.71102 1.72614 1.74425 1.75325 1.77004 1.78179 1.78879 1.79532 1.80238 1.80764 1.82686 1.83022 1.83562 1.83976 1.85291 1.87075 1.89437 1.91096 1.91823 1.94171 1.95749 1.97988 1.98548 1.99531 2.00411 2.01012 2.02169 2.03040 2.08282 2.08834 2.08895 2.09319 2.09674 2.10777 2.11376 2.13605 2.14011 2.14715 2.15143 2.16091 2.17266 2.20063 2.20641 2.20999 2.22214 2.22592 2.24038 2.25985 2.27354 2.28130 2.29474 2.29483 2.30239 2.31063 2.35021 2.35381 2.41589 2.43181 2.43376 2.43689 2.46150 2.47176 2.48024 2.52492 2.54064 2.56838 2.60808 2.61732 2.62263 2.62436 2.62781 2.64628 2.66355 2.66396 2.67294 2.67680 2.69290 2.73522 2.74180 2.77035 2.77222 2.78313 2.78763 2.81711 2.83054 2.83368 2.84247 2.85822 2.92600 2.94716 2.95652 2.96154 2.96446 2.97037 3.07501 3.08099 3.08235 3.10215 3.16954 3.18331 3.19419 3.19561 3.19590 3.36538 3.37323 3.37372 3.39168 3.40263 3.57034 3.57539 3.57664 3.58272 3.65224 3.66029 3.66295 3.67251 48.69656 48.89756 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 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.050172 -0.116691 -0.161616 -0.358196 0.350564 -0.377537 0.582585 -0.373911 0.346863 -0.373078 -0.376638 0.352819 -0.375884 -0.376900 0.351466 -0.362955 -0.345499 0.174903 0.160776 0.159447 -0.345577 0.165173 0.171884 0.156449 -0.346953 0.171233 0.165625 0.156350 -0.343977 0.174530 0.162482 0.157909 0.126931 -0.144111 -0.133623 -0.108485 0.102998 -0.111464 0.095245 -0.100372 0.109595 0.107439 0.112194 0.171057 0.186571 -0.304179 0.206898 0.150285 0.157202 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 25 29 33 34 35 36 38 40 46 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C 0.050172 0.054366 0.024955 -0.358196 0.350564 -0.377537 0.582585 -0.373911 0.346863 -0.373078 -0.376638 0.352819 -0.375884 -0.376900 0.351466 -0.362955 0.149628 0.147929 0.146255 0.150945 0.126931 -0.041112 -0.038379 0.001110 -0.004026 0.011823 0.210206 0.00000 -7.99854206e-01 3.87915854e-01 -5.78369724e-01 4.22500878e+02 9.18023759e+00 3.41946781e+02 -9.57971894e+00 -2.89607153e+00 3.08362260e+02 -10.6541 -8.1130 -0.0004 -0.0004 -0.0003 6.7144 14.7611 18.5517 27.8867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8799 17.0731 27.6912 34.2114 39.8056 41.6196 45.5202 58.4092 59.2485 65.3670 66.3102 79.6660 95.4019 123.1626 125.3068 142.1764 143.7876 157.0956 171.6765 183.4580 186.8765 204.6353 219.1327 229.8775 239.7846 244.9050 246.0127 248.9426 265.5731 292.9743 295.0632 298.5368 318.6736 319.7577 328.1252 332.3005 349.3460 386.5885 389.8221 416.1176 424.3761 479.4485 560.4683 588.6614 591.2834 600.8109 606.5317 617.7206 628.6043 630.2589 632.6950 634.2930 681.1275 714.2557 718.3663 718.5228 738.6547 745.2390 764.0436 812.1431 833.3179 859.5927 947.8907 979.3838 984.2232 987.2590 995.0804 999.2359 1000.2366 1011.8331 1018.3846 1027.0904 1038.3240 1038.6427 1039.4104 1039.6961 1053.5557 1062.4393 1063.3815 1063.7205 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