Gaussian 16 GINC-A4 YUMCAO hexane opt TS ES64L-G16RevC.01 11-Aug-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 50 50 114 114 456 (5D, 7F) def2SVPP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] RPBE1PBE def2SVPP FOpt #p opt=gdiis freq scrf=(smd,solvent=dichloromethane) def2svpp em=gd3bjpbe1pbe 549.9987999999998 0 1 AuxInfo=1/0/N:2;4;8;11;14;16;20;24;28;32;33;34;35;37;39;44;45;46;3;5;7;9;10;12;13;15;1;6;17;18;19;21;22;23;25;26;27;29;30;31;36;38;40;41;42;43;47;48;49;50/rA:50nRhC0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0213,.2217,-.1303;-2.3455,1.243,-.8283;-.798,-1.2257,1.0854;-.025,-2.0659,1.6258;1.2304,-2.1,1.4818;2.1353,-.697,.3011;2.2666,.5776,1.9018;1.305,1.3557,2.1563;.2354,1.4358,1.488;1.8636,-1.9108,-1.3286;.7878,-1.8414,-1.9836;-.1645,-1.0488,-1.7314;2.8969,.7723,-.9158;2.1172,1.5957,-1.4691;.8619,1.6143,-1.3267;.5996,-2.7899,-3.1289;-.0269,-3.6325,-2.7843;.0695,-2.2907,-3.955;1.5658,-3.1861,-3.4739;-.6491,-3.0802,2.5366;-.8022,-2.6136,3.5265;-1.6344,-3.3845,2.1503;.007,-3.9548,2.6574;1.4191,2.232,3.3673;.9218,3.1983,3.1906;.9049,1.733,4.2086;2.4733,2.3845,3.6424;2.7113,2.6118,-2.3973;2.6792,2.2062,-3.4248;2.1217,3.5412,-2.3781;3.7609,2.8136,-2.136;-3.4162,.3183,-.4431;-3.4894,-.9236,-1.0944;-4.3829,.6283,.5272;-4.5253,-1.8124,-.8215;-2.7174,-1.1846,-1.8246;-5.4166,-.2637,.8019;-4.3262,1.5799,1.0629;-5.4999,-1.4814,.1213;-4.5734,-2.7705,-1.3486;-6.1685,-.0061,1.5546;-6.3186,-2.1757,.3351;-1.6435,.8599,-1.5869;-2.2535,2.5438,-.5238;-2.8497,3.7456,.0534;-1.5222,3.791,-.6965;-2.8339,3.8887,1.1445;-3.7475,4.1444,-.442;-1.4843,4.2546,-1.6916;-.6093,3.9172,-.1009; g16 Output=Shaw_cpp_TS_p.log nprocshared=16 mem=30GB #p opt=gdiis freq scrf=(smd,solvent=dichloromethane) 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=32201,71=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=32205,71=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 50 103 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 12 12 12 1 1 1 1 102.9048000 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 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 0 0 0 1 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 -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 R55 R56 1 1 1 1 1 1 2 2 2 3 4 4 5 6 6 6 7 8 8 10 11 11 12 13 14 14 16 16 16 20 20 20 24 24 24 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 45 45 45 46 46 3 6 9 12 15 43 32 43 44 4 5 20 6 7 10 13 8 9 24 11 12 16 43 14 15 28 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 36 37 38 39 40 39 41 42 45 46 46 47 48 49 50 2.0436 2.3835 2.0394 2.0489 2.0373 2.2717 1.4663 1.1023 1.3391 1.263 1.2641 1.4993 2.0448 2.0504 2.0501 2.0542 1.2629 1.2637 1.4992 1.2614 1.2644 1.4989 2.419 1.2618 1.2635 1.499 1.105 1.1012 1.0999 1.1051 1.1012 1.1 1.101 1.1051 1.1001 1.1052 1.1008 1.1003 1.4043 1.4043 1.392 1.0941 1.3927 1.0936 1.3958 1.0946 1.3975 1.0947 1.0945 1.4605 1.4561 1.5253 1.1006 1.1002 1.0984 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 3 3 6 6 6 6 9 9 12 15 32 32 43 1 3 3 5 4 1 1 1 1 5 5 7 10 6 7 7 9 1 6 10 10 12 1 6 13 13 15 1 11 11 11 17 17 18 4 4 4 21 21 22 8 8 8 25 25 26 14 14 14 29 29 30 2 2 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 2 2 2 44 44 46 46 47 44 44 45 45 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 6 6 6 6 6 7 8 8 8 9 10 11 11 11 12 13 14 14 14 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 43 43 44 44 45 45 45 45 45 46 46 46 46 46 6 9 12 43 9 12 15 43 15 43 15 43 43 44 44 4 5 20 20 6 5 7 10 13 7 10 13 13 8 9 24 24 8 11 12 16 16 11 14 15 28 28 14 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 2 12 45 46 47 48 47 48 48 49 50 49 50 50 87.8902 89.8503 89.9518 107.9988 88.3911 88.0345 88.7158 150.5172 90.2551 115.5587 89.7312 74.9904 115.2513 127.0849 116.7735 119.5402 125.2417 117.0738 117.6664 119.1255 88.1992 87.6881 87.9578 87.278 90.2367 89.6636 89.6591 90.0971 119.443 125.2361 117.7073 117.036 119.2384 119.5562 124.9757 117.9749 117.0307 119.4661 119.8313 125.0356 117.9691 116.9745 119.1311 108.3843 110.2927 110.9327 107.8642 108.7373 110.5375 108.4319 110.2654 110.8775 107.8773 108.6534 110.6431 110.4204 108.3965 110.8516 107.957 110.5712 108.5511 108.387 110.4383 110.816 108.0963 108.4047 110.6058 118.2903 123.0234 118.6754 120.8285 118.93 120.2414 120.389 119.661 119.9481 120.0481 119.8117 120.1402 120.4143 119.6538 119.9318 119.599 120.2519 120.1455 96.3831 134.8122 149.4541 147.0907 119.5265 116.9674 118.1013 118.5603 114.2666 119.1014 116.864 119.2101 117.4282 114.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 3 9 5 7 11 3 9 5 7 11 1 1 6 6 12 1 1 6 6 12 15 12 13 10 43 15 12 13 10 43 6 3 1 1 3 6 3 1 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8021 175.4772 175.6459 190.441 179.7992 183.5695 180.0781 179.9628 169.2718 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 9 12 43 3 3 3 3 9 9 9 9 12 12 12 12 15 15 15 15 43 43 43 43 3 6 15 43 3 6 15 6 9 12 43 3 6 9 15 43 43 44 44 32 32 44 44 32 32 43 43 1 1 3 20 3 3 3 5 5 5 4 4 4 1 5 13 1 5 13 1 7 10 6 6 7 24 7 7 7 9 9 9 6 6 10 16 10 10 10 12 12 12 10 16 6 6 13 28 13 13 13 15 15 15 2 2 34 34 2 2 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 2 2 2 2 47 47 48 48 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 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 14 14 14 14 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 44 44 44 44 45 45 45 45 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 15 15 15 15 43 43 43 43 32 32 32 32 43 43 43 43 44 44 44 44 4 4 5 5 20 20 20 20 20 20 6 6 6 7 7 7 10 10 10 13 13 13 8 8 9 9 24 24 24 24 24 24 11 11 12 12 16 16 16 16 16 16 43 43 14 14 15 15 28 28 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 45 45 46 46 46 46 46 46 4 4 4 4 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 8 8 8 8 11 11 11 14 14 14 14 2 2 2 2 33 34 33 34 1 12 1 12 45 46 45 46 5 20 6 6 21 22 23 21 22 23 1 7 10 8 8 8 11 11 11 14 14 14 9 24 1 1 25 26 27 25 26 27 12 16 1 1 17 18 19 17 18 19 2 2 15 28 1 1 29 30 31 29 30 31 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 47 48 49 50 49 50 49 50 -0.3347 -88.7302 87.7003 154.3471 0.3828 -89.9269 90.1102 -179.6953 90.2922 -0.0175 -179.9803 -89.7859 -89.6413 -179.9511 0.0861 90.2805 -179.4164 90.2739 -89.689 0.5055 -123.8877 145.8026 -34.1603 56.0342 87.6016 -0.292 -89.0001 -162.4445 -87.4533 0.4373 89.1615 -0.2896 88.0954 -88.3296 -155.4502 62.2822 -177.9819 -36.4798 -119.4078 -2.5149 178.7005 166.254 -12.5306 -98.2145 -58.412 91.8078 131.6103 -7.2304 -175.1675 161.39 -6.5471 -0.0309 178.3786 0.496 -177.905 -81.41 36.4935 159.3846 97.1233 -144.9731 -22.0821 -0.5767 87.1028 -88.544 0.3346 -87.8535 87.6241 -0.6452 87.5648 -87.918 -0.9212 -88.6229 87.0297 -0.6922 177.6072 0.6696 -177.6401 146.278 -95.6541 23.3888 -35.2814 82.7865 -158.1707 1.2241 -177.1522 -1.1179 177.2724 99.0387 -143.0863 -20.2727 -79.4678 38.4072 161.2208 -67.2494 122.7047 0.9981 -177.2862 -0.3763 177.9235 92.6067 -149.1517 -26.2304 -85.817 32.4245 155.3458 -176.5553 3.3746 2.2832 -177.7869 176.6903 -2.7998 -2.0899 178.42 -0.7638 179.1945 179.3071 -0.7346 0.39 -179.4831 179.8786 0.0056 -0.9762 179.7085 179.0656 -0.2497 1.163 -179.521 -178.9643 0.3517 80.6594 -64.2386 64.8194 -79.6366 -142.7571 2.8457 2.4389 148.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 486 A 456 A 848 486 3486.9116032359 50 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 50 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00062 0.00320 0.00427 0.00489 0.00774 0.00776 0.01054 0.01198 0.01407 0.01605 0.01721 0.01874 0.01980 0.02064 0.02067 0.02111 0.02121 0.02135 0.02154 0.02161 0.02173 0.02187 0.02218 0.02258 0.02464 0.02675 0.02769 0.03139 0.03177 0.03278 0.03606 0.03641 0.03981 0.04653 0.05245 0.05577 0.05655 0.06618 0.06905 0.07173 0.07268 0.07276 0.07284 0.07569 0.07649 0.07657 0.08158 0.09308 0.09707 0.10235 0.11516 0.12025 0.12429 0.13094 0.13950 0.14126 0.14937 0.15553 0.15929 0.15973 0.15982 0.15995 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16020 0.16028 0.16058 0.16069 0.16119 0.16196 0.16236 0.16284 0.16422 0.16485 0.16895 0.17564 0.18100 0.18774 0.19495 0.21947 0.22005 0.22090 0.23028 0.23514 0.23747 0.24066 0.24312 0.24432 0.24972 0.25027 0.25326 0.25865 0.28492 0.29168 0.32463 0.32481 0.32495 0.32550 0.33129 0.33133 0.33141 0.33226 0.33443 0.33552 0.33561 0.33578 0.33601 0.33650 0.33672 0.33678 0.33685 0.33717 0.33784 0.33855 0.34179 0.34280 0.34284 0.34300 0.34344 0.34548 0.36324 0.36872 0.40387 0.41736 0.42952 0.45512 0.45782 0.46362 0.47362 0.49329 0.64137 0.65522 0.69049 0.70270 0.70449 0.76471 0.76598 0.77342 0.77878 1 2 0.00031314 0.00000008 0.00000013 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3.86189 4.56442 3.88873 3.88742 3.86416 5.20190 2.77116 2.07101 2.57271 2.38948 2.38473 2.83467 3.86785 3.85805 3.85768 3.88034 2.37862 2.38905 2.83355 2.38061 2.38737 2.83420 4.98194 2.38199 2.39131 2.83478 2.08640 2.08361 2.07780 2.08840 2.08079 2.07897 2.08106 2.08820 2.07853 2.08852 2.08005 2.07931 2.65358 2.65530 2.63272 2.06693 2.62969 2.06304 2.63752 2.06836 2.64140 2.06845 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0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00017 0.00003 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00008 0.00003 -0.00003 0.00005 0.00002 -0.00004 0.00005 0.00004 -0.00003 -0.00030 -0.00036 -0.00031 -0.00024 0.00020 0.00018 0.00013 0.00016 0.00029 0.00026 0.00022 0.00024 0.00020 0.00018 0.00013 0.00016 0.00019 0.00016 0.00012 0.00014 0.00014 0.00012 0.00007 0.00010 -0.00037 -0.00033 -0.00036 -0.00031 -0.00004 -0.00007 -0.00006 -0.00019 -0.00013 -0.00018 -0.00025 -0.00025 -0.00020 -0.00031 -0.00024 0.00015 0.00016 0.00014 0.00015 0.00002 0.00010 0.00002 0.00009 -0.00007 -0.00003 -0.00007 -0.00003 0.00024 0.00028 0.00001 -0.00003 -0.00050 -0.00045 -0.00045 -0.00046 -0.00042 -0.00041 -0.00019 -0.00025 -0.00022 -0.00030 -0.00033 -0.00030 -0.00025 -0.00021 -0.00024 -0.00014 -0.00009 -0.00012 0.00012 0.00011 0.00020 0.00022 0.00104 0.00109 0.00100 0.00103 0.00108 0.00099 0.00027 0.00024 -0.00011 -0.00008 0.00030 0.00037 0.00035 0.00027 0.00034 0.00032 -0.00035 -0.00026 0.00003 0.00010 0.00014 0.00007 -0.00045 -0.00042 -0.00042 -0.00039 -0.00036 -0.00035 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00007 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 3.86192 4.56440 3.88874 3.88738 3.86416 5.20203 2.77116 2.07101 2.57270 2.38948 2.38474 2.83466 3.86781 3.85803 3.85776 3.88034 2.37861 2.38905 2.83354 2.38060 2.38738 2.83421 4.98228 2.38200 2.39131 2.83478 2.08639 2.08361 2.07780 2.08840 2.08079 2.07898 2.08105 2.08820 2.07854 2.08853 2.08005 2.07931 2.65358 2.65529 2.63271 2.06692 2.62969 2.06304 2.63752 2.06836 2.64140 2.06845 2.06826 2.76563 2.76594 2.88269 2.07163 2.07582 2.07540 2.07109 1.52189 1.55065 1.58677 1.95808 1.49961 1.50091 1.53929 2.51362 1.58405 2.14373 1.55039 1.25319 2.01312 2.20469 2.05475 2.09672 2.19029 2.03625 2.05631 2.07898 1.53678 1.55563 1.55452 1.51908 1.57000 1.56185 1.57373 1.57492 2.07086 2.18311 2.06103 2.03872 2.11472 2.07039 2.18484 2.06523 2.03306 2.11224 2.09643 2.18942 2.05223 2.04115 2.08014 1.89924 1.91515 1.93827 1.87574 1.91231 1.92192 1.89346 1.92542 1.93408 1.88522 1.89442 1.92992 1.92666 1.89268 1.93381 1.88236 1.92929 1.89768 1.89132 1.93144 1.93140 1.88692 1.89145 1.92988 2.07109 2.14324 2.06879 2.11015 2.07736 2.09567 2.10414 2.08701 2.09197 2.09467 2.09145 2.09707 2.10076 2.08829 2.09413 2.08785 2.09811 2.09723 1.06087 1.50162 2.53031 2.50591 2.06194 2.05304 2.02515 2.08357 2.01336 2.05305 2.06260 2.08073 2.02895 2.01243 3.06118 3.13742 3.05587 3.11015 3.48342 3.14278 3.28266 3.14503 3.15028 3.07106 0.01390 -1.48660 1.51393 2.61029 -0.00993 -1.58044 1.55246 3.12823 1.54414 -0.02638 3.10653 -1.60089 -1.60018 3.11249 -0.03779 1.53798 3.13047 1.55996 -1.59032 -0.01456 -2.19480 2.51788 -0.63240 0.94336 1.54778 0.02459 -1.51367 -2.71286 -1.46268 0.05797 1.59860 0.02739 1.52654 -1.47411 -2.58380 0.64288 2.70518 -1.16744 -2.54150 0.06839 -3.06135 3.04930 -0.08044 -2.01287 -1.33038 1.27487 1.95736 -0.35119 -2.55694 2.62631 0.42057 -0.01057 3.10233 -0.00175 -3.11435 -1.45311 0.60872 2.75198 1.66207 -2.55929 -0.41603 0.00983 1.56548 -1.54499 0.03870 -1.49809 1.55773 0.03305 1.56997 -1.48596 0.00730 -1.54815 1.56159 -0.03139 3.08194 -0.00105 -3.11471 2.49318 -1.73140 0.35005 -0.67433 1.38429 -2.81745 0.00342 -3.12669 -0.05095 3.07936 1.99312 -2.24217 -0.11324 -1.13800 0.90990 3.03883 -1.25284 2.13466 0.01297 -3.09779 -0.03079 3.08015 1.61067 -2.60643 -0.46090 -1.50275 0.56333 2.70886 -3.12680 0.01846 0.00345 -3.13446 3.12623 -0.02745 -0.00353 3.12597 -0.00234 3.13996 3.13554 -0.00535 0.00251 -3.14116 -3.12696 0.01255 0.00123 -3.14149 -3.14107 -0.00061 -0.00132 3.14140 -3.14082 0.00190 1.87859 -0.66802 0.69267 -1.85318 -2.53434 0.00107 0.00128 2.53669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001566 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.384037e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 1 1 2 2 2 3 4 4 5 6 6 6 7 8 8 10 11 11 12 13 14 14 16 16 16 20 20 20 24 24 24 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 45 45 45 46 46 3 6 9 12 15 43 32 43 44 4 5 20 6 7 10 13 8 9 24 11 12 16 43 14 15 28 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 36 37 38 39 40 39 41 42 45 46 46 47 48 49 50 2.0436 2.4154 2.0578 2.0571 2.0448 2.7527 1.4664 1.0959 1.3614 1.2645 1.2619 1.5 2.0468 2.0416 2.0414 2.0534 1.2587 1.2642 1.4994 1.2598 1.2633 1.4998 2.6363 1.2605 1.2654 1.5001 1.1041 1.1026 1.0995 1.1051 1.1011 1.1001 1.1012 1.105 1.0999 1.1052 1.1007 1.1003 1.4042 1.4051 1.3932 1.0938 1.3916 1.0917 1.3957 1.0945 1.3978 1.0946 1.0945 1.4635 1.4637 1.5255 1.0963 1.0985 1.0983 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 3 3 6 6 6 6 9 9 12 15 32 32 43 1 3 3 5 4 1 1 1 1 5 5 7 10 6 7 7 9 1 6 10 10 12 1 6 13 13 15 1 11 11 11 17 17 18 4 4 4 21 21 22 8 8 8 25 25 26 14 14 14 29 29 30 2 2 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 2 2 2 44 44 46 46 47 44 44 45 45 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 6 6 6 6 6 7 8 8 8 9 10 11 11 11 12 13 14 14 14 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 43 43 44 44 45 45 45 45 45 46 46 46 46 46 6 9 12 43 9 12 15 43 15 43 15 43 43 44 44 4 5 20 20 6 5 7 10 13 7 10 13 13 8 9 24 24 8 11 12 16 16 11 14 15 28 28 14 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 2 12 45 46 47 48 47 48 48 49 50 49 50 50 87.1997 88.8407 90.9152 112.1878 85.9175 85.9966 88.194 144.0169 90.765 122.8355 88.8296 71.8033 115.3419 126.3176 117.7317 120.1321 125.4944 116.6667 117.8194 119.1179 88.049 89.134 89.0662 87.0374 89.9527 89.4911 90.1668 90.2348 118.6469 125.0831 118.0899 116.8085 121.1682 118.6276 125.1819 118.3275 116.4876 121.0201 120.1161 125.4441 117.5852 116.9488 119.1839 108.8188 109.7299 111.0554 107.469 109.5686 110.1184 108.4873 110.3166 110.8158 108.0138 108.5438 110.5765 110.3871 108.4441 110.7999 107.8495 110.5391 108.7321 108.3646 110.6626 110.6618 108.1113 108.3731 110.574 118.6645 122.7992 118.5329 120.9028 119.024 120.0729 120.5585 119.5771 119.8608 120.0156 119.831 120.1534 120.365 119.65 119.9849 119.6249 120.2129 120.1622 60.7839 86.0461 144.9745 143.5804 118.1396 117.6301 116.0326 119.3789 115.3579 117.6307 118.179 119.2166 116.2508 115.3031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 9 5 7 11 3 9 5 7 1 1 6 6 12 1 1 6 6 15 12 13 10 43 15 12 13 10 6 3 1 1 3 6 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.3937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7559 175.0864 178.2003 199.5824 180.0673 188.085 180.194 180.4953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 9 12 43 3 3 3 3 9 9 9 9 12 12 12 12 15 15 15 15 43 43 43 43 3 6 15 43 3 6 15 6 9 12 43 3 6 9 15 43 43 44 44 32 32 44 44 32 32 43 43 1 1 3 20 3 3 3 5 5 5 4 4 4 1 5 13 1 5 13 1 7 10 6 6 7 24 7 7 7 9 9 9 6 6 10 16 10 10 10 12 12 12 10 16 6 6 13 28 13 13 13 15 15 15 2 2 34 34 2 2 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 2 2 2 2 47 47 48 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 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 14 14 14 14 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 44 44 44 44 45 45 45 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 15 15 15 15 43 43 43 43 32 32 32 32 43 43 43 43 44 44 44 44 4 4 5 5 20 20 20 20 20 20 6 6 6 7 7 7 10 10 10 13 13 13 8 8 9 9 24 24 24 24 24 24 11 11 12 12 16 16 16 16 16 16 43 43 14 14 15 15 28 28 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 45 45 46 46 46 46 46 4 4 4 4 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 8 8 8 8 11 11 11 14 14 14 14 2 2 2 2 33 34 33 34 1 12 1 12 45 46 45 46 5 20 6 6 21 22 23 21 22 23 1 7 10 8 8 8 11 11 11 14 14 14 9 24 1 1 25 26 27 25 26 27 12 16 1 1 17 18 19 17 18 19 2 2 15 28 1 1 29 30 31 29 30 31 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 47 48 49 50 49 50 49 0.8132 -85.1555 86.7596 149.5727 -0.5806 -90.5628 88.9419 179.2254 88.4558 -1.5263 177.9783 -91.7382 -91.6954 178.3225 -2.1729 88.1106 179.352 89.3699 -91.1254 -0.842 -125.7608 144.2571 -36.2382 54.0452 88.7026 1.4278 -86.7068 -155.4176 -83.803 3.3253 91.5965 1.5806 87.4715 -84.4501 -148.0265 36.8489 155.0064 -66.8718 -145.6033 3.9099 -175.4116 174.704 -4.6174 -115.3305 -76.2309 73.0435 112.143 -20.118 -146.5003 150.4806 24.0983 -0.6193 177.7344 -0.1008 -178.4374 -83.2284 34.9029 157.7024 95.2561 -146.6126 -23.813 0.5742 89.7094 -88.5088 2.2342 -85.8153 89.2687 1.9078 89.9648 -85.1253 0.4264 -88.6979 89.4792 -1.8057 176.5759 -0.0716 -178.4719 142.789 -99.2641 19.9991 -38.6948 79.2521 -161.4847 0.1806 -179.1602 -2.9127 176.439 114.18 -128.488 -6.508 -65.218 52.114 174.094 -71.7625 122.3221 0.7418 -177.496 -1.7724 176.4755 92.3104 -149.3136 -26.3839 -86.0791 32.2969 155.2266 -179.152 1.059 0.1987 -179.5903 179.1186 -1.5739 -0.2037 179.1038 -0.1339 179.9064 179.6529 -0.3068 0.145 -179.9754 -179.1606 0.719 0.0698 -179.9942 -179.9707 -0.0347 -0.0758 179.9882 -179.9549 0.1091 107.6315 -38.2786 39.6871 -106.179 -145.2079 0.0602 0.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0643134113 PCM SMD-Coulomb. 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 0 549.9987999999998 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5.593994 5.557867 5.132070 3.224850 2.151087 2.535841 6.532815 7.390169 6.220843 6.997588 8.708503 9.027924 9.094247 9.285384 5.994999 5.747720 6.985999 6.232987 1.100718 1.785885 0.000000 5.015861 6.402610 6.888829 7.223650 6.597748 4.562473 4.851808 5.184838 5.276365 5.152479 5.480120 5.447229 2.521569 2.150776 3.240675 6.444267 7.423126 6.298530 6.636342 8.712613 9.070569 9.259065 9.099136 6.056792 6.071717 7.086020 6.018057 1.100321 1.788518 1.809286 0.000000 3.224536 1.466436 3.189887 4.341964 5.235222 5.365016 6.224126 5.768861 4.625204 5.145716 4.204357 3.064570 6.065745 5.578568 4.454744 4.807520 4.499348 4.851795 5.870910 5.037005 5.544277 4.538600 5.917647 6.902465 6.952518 6.978191 7.851572 6.672607 6.736168 6.705047 7.638588 0.000000 4.089097 2.469363 4.102351 5.080139 5.869921 5.955470 7.150674 6.866984 5.787026 5.239175 4.103096 3.159871 6.562519 6.094097 5.086047 4.251875 3.793069 4.146106 5.332094 5.718454 6.406713 5.123786 6.441257 8.107007 8.205927 8.232039 8.997985 7.077207 6.921371 7.197750 8.070674 1.404214 0.000000 3.834641 2.521341 3.074789 4.144105 5.259081 5.845852 6.453652 5.905407 4.811339 5.854612 5.075594 4.048665 6.875038 6.520693 5.408951 5.737603 5.280710 5.967025 6.737357 4.460415 4.809571 3.804317 5.422396 6.872409 6.966875 6.724896 7.875107 7.728978 7.911590 7.755305 8.632028 1.405122 2.414773 0.000000 5.213354 3.759081 4.769160 5.576625 6.458642 6.880853 8.133736 7.895565 6.862447 6.008639 4.898727 4.181105 7.711210 7.360173 6.401184 4.778363 4.030129 4.779632 5.770636 5.889057 6.622477 5.096017 6.519867 9.113207 9.281458 9.115813 10.012984 8.388691 8.196254 8.562044 9.356111 2.433559 1.393173 2.791176 0.000000 4.195648 2.658979 4.647875 5.595456 6.200793 5.956614 7.287890 7.083970 6.032575 5.054946 3.836309 2.955296 6.256749 5.702230 4.774737 3.820011 3.546352 3.457658 4.904978 6.414253 7.152841 5.932595 7.072451 8.386875 8.455644 8.646262 9.217931 6.519968 6.225256 6.653886 7.537969 2.158357 1.093772 3.404616 2.159731 0.000000 5.013011 3.789419 3.917019 4.736954 5.906613 6.783720 7.525841 7.072563 6.059438 6.549878 5.735397 4.884568 7.976401 7.714479 6.657758 6.135784 5.451355 6.421224 7.087626 4.674813 5.091248 3.764268 5.513697 8.032290 8.203922 7.779397 9.015103 8.942928 9.045601 9.033259 9.842067 2.428802 2.783590 1.391570 2.414645 3.877346 0.000000 3.746309 2.753115 2.904023 3.983617 5.126789 5.759680 6.018450 5.321313 4.241960 6.140767 5.533934 4.490777 6.832280 6.494706 5.376912 6.405809 6.050261 6.692612 7.366540 4.270009 4.375782 3.756357 5.326105 6.116188 6.168098 5.881161 7.157574 7.734318 8.065030 7.698413 8.581600 2.163456 3.406244 1.091712 3.882823 4.308029 2.154320 0.000000 5.606334 4.278226 4.693260 5.425323 6.477470 7.257522 8.304799 7.989533 6.983024 6.623461 5.662527 4.945457 8.355416 8.089302 7.090393 5.713788 4.891271 5.907825 6.650700 5.409371 6.024895 4.463587 6.079702 9.083682 9.284507 8.917940 10.024288 9.241634 9.177632 9.396999 10.173622 2.812545 2.415439 2.420071 1.395716 3.407491 1.397770 3.407776 0.000000 6.024268 4.626654 5.674310 6.387764 7.173677 7.531698 8.943260 8.793573 7.791173 6.406011 5.246453 4.704306 8.272866 7.933059 7.054840 4.806042 3.988438 4.696320 5.725087 6.688664 7.499758 5.894335 7.204817 10.065456 10.252078 10.108253 10.930069 8.872241 8.552861 9.090945 9.839438 3.422080 2.157775 3.885695 1.094528 2.485736 3.409237 4.977340 2.163502 0.000000 5.714231 4.672948 4.356430 5.032994 6.266546 7.373900 7.937119 7.439291 6.495259 7.293554 6.590610 5.791513 8.712540 8.515660 7.469535 7.041204 6.323512 7.411080 7.939908 4.670022 4.918192 3.694069 5.500976 8.260132 8.454397 7.864904 9.250560 9.794428 9.968337 9.874994 10.655439 3.417580 3.878162 2.154437 3.407822 4.971912 1.094577 2.476647 2.163592 4.315348 0.000000 6.625290 5.372641 5.559939 6.150399 7.204094 8.139501 9.220036 8.943866 7.980223 7.411489 6.477267 5.882820 9.324726 9.114695 8.148489 6.376188 5.445441 6.604835 7.234185 5.920063 6.536824 4.892089 6.480298 10.017329 10.256658 9.787202 10.948335 10.276572 10.180541 10.462241 11.196689 3.907020 3.408695 3.411453 2.164094 4.313087 2.165401 4.310067 1.094477 2.496272 2.494730 0.000000 2.752728 1.095932 4.000350 5.130580 5.619719 4.916509 5.780408 5.361909 4.237358 4.764990 3.847905 2.636328 4.848536 4.026020 2.871109 4.575590 4.749874 4.291664 5.603545 6.264449 6.760399 6.079778 7.077153 6.550742 6.444766 6.962138 7.388964 4.821396 4.821259 4.733804 5.870434 2.174225 2.621340 3.461252 4.012508 2.339037 4.601848 3.826469 4.827222 4.683349 5.570578 5.900101 0.000000 2.384209 1.361420 3.301157 4.515622 5.166302 4.754387 4.888716 4.090789 2.830354 5.389302 4.829698 3.626804 5.027388 4.328048 3.095027 5.935785 6.046052 5.955356 6.894243 5.544198 5.707440 5.474195 6.521916 4.994361 4.776421 5.256605 5.975235 5.333146 5.748587 5.105815 6.232206 2.523632 3.754183 3.036453 4.948436 4.018276 4.424966 2.741629 5.222939 5.890556 5.094825 6.299788 2.107867 0.000000 3.374171 2.694167 3.784261 4.913673 5.669504 5.527129 5.166535 4.119557 2.938305 6.485342 6.067355 4.920011 5.964226 5.352987 4.207968 7.240734 7.281727 7.350715 8.171624 5.709983 5.595413 5.659642 6.764216 4.617737 4.253654 4.677254 5.687215 6.347579 6.917145 6.020700 7.141789 3.462901 4.823574 3.411377 5.831338 5.275948 4.726748 2.676304 5.795655 6.856131 5.117969 6.801326 3.533923 1.463507 0.000000 3.280639 2.683799 4.450620 5.565138 6.068139 5.388527 5.078374 4.096288 2.953544 6.325656 5.908526 4.769570 5.283436 4.436023 3.302582 7.084572 7.328365 7.029277 7.990163 6.630820 6.633250 6.686269 7.609107 4.670104 4.149124 5.067803 5.618636 5.175309 5.757024 4.690459 6.002289 3.933994 5.108251 4.375566 6.331495 5.248097 5.753448 3.904503 6.607212 7.246775 6.330055 7.673910 3.074857 1.463673 1.525454 0.000000 3.375271 3.403531 3.478985 4.434907 5.157590 5.197443 4.541589 3.427997 2.404154 6.413323 6.187998 5.162771 5.857893 5.443155 4.438217 7.469338 7.518051 7.722668 8.320323 5.153831 4.877510 5.251006 6.195678 3.760596 3.496166 3.670308 4.856364 6.550480 7.226510 6.316040 7.222135 4.058236 5.451071 3.794040 6.380259 5.968255 5.035413 2.890171 6.210783 7.433708 5.277429 7.171985 4.288841 2.203850 1.096258 2.235323 0.000000 4.318972 3.146155 4.481172 5.630040 6.516016 6.536157 6.222567 5.165178 4.008863 7.364224 6.838994 5.647978 7.017746 6.366828 5.178738 7.898435 7.826174 7.965449 8.881042 6.233954 6.082985 6.021278 7.321343 5.558170 5.143834 5.498103 6.643344 7.308094 7.817290 6.921580 8.145105 3.612126 4.929878 3.341608 5.791098 5.483400 4.513101 2.590027 5.622353 6.822528 4.800013 6.564689 4.010005 2.199914 1.098477 2.275473 1.854695 0.000000 4.195144 3.131377 5.426176 6.583772 7.102742 6.336839 6.098281 5.133928 4.028204 7.124775 6.598912 5.424633 6.017252 5.024288 3.902987 7.654514 7.901291 7.455698 8.596335 7.631922 7.658140 7.607468 8.620873 5.632312 4.995875 6.059463 6.543263 5.512643 6.004578 4.860365 6.389022 4.357937 5.397263 4.895702 6.626886 5.438390 6.222122 4.526230 6.984045 7.479930 6.833560 8.039612 3.303287 2.199888 2.273470 1.098252 3.147214 2.600419 0.000000 3.221649 3.389412 4.590007 5.551825 5.852378 4.954884 4.378088 3.384623 2.436907 6.147316 5.931257 4.926303 4.670926 3.869667 2.931875 7.219850 7.590793 7.216409 8.026667 6.717621 6.672827 6.947946 7.630542 3.867728 3.288098 4.439657 4.727023 4.566608 5.311345 4.077807 5.263821 4.706533 5.858069 5.162341 7.115060 5.926647 6.551137 4.642298 7.415921 8.014620 7.106596 8.487978 3.665016 2.204212 2.237655 1.095975 2.491334 3.150901 1.853705 0.000000 C18H22O8Rh2 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 0 549.9987999999998 AuxInfo=1/0/N:2;4;8;11;14;16;20;24;28;32;33;34;35;37;39;44;45;46;3;5;7;9;10;12;13;15;1;6;17;18;19;21;22;23;25;26;27;29;30;31;36;38;40;41;42;43;47;48;49;50/rA:50nRhC0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1012,.3382,-.3097;-1.8867,1.0273,-1.4958;-.8745,.2265,1.4825;-.3575,-.4048,2.4484;.748,-1.0128,2.4185;1.838,-1.013,.6862;2.7827,.6959,1.2824;2.2385,1.8037,1.0356;1.1506,1.9555,.4098;.8384,-2.6861,.0788;-.2245,-2.5472,-.5829;-.7365,-1.4408,-.9141;2.8009,-.9205,-1.1251;2.2899,-.2771,-2.0809;1.1975,.36,-2.0357;-.9637,-3.7806,-1.0092;-1.9376,-3.8096,-.49;-1.1671,-3.7371,-2.092;-.3907,-4.6876,-.7682;-1.1152,-.3931,3.7429;-.8713,.5396,4.2833;-2.1995,-.402,3.5514;-.8267,-1.2479,4.3726;2.9035,3.0465,1.5473;2.8036,3.8638,.816;2.3931,3.3589,2.4763;3.9633,2.8578,1.7728;3.0128,-.2946,-3.3952;2.6113,-1.1262,-4.0024;2.8422,.6437,-3.9448;4.0894,-.4639,-3.2439;-3.0797,.5312,-.8022;-3.7498,-.5847,-1.3288;-3.5897,1.1334,.3604;-4.8978,-1.0842,-.7175;-3.3559,-1.0639,-2.2297;-4.7364,.6345,.9708;-3.0739,1.9929,.7928;-5.3953,-.4762,.4361;-5.4071,-1.9542,-1.1439;-5.1211,1.1154,1.8757;-6.2968,-.866,.919;-1.6418,.5146,-2.433;-1.1805,2.1486,-1.1839;-1.2218,3.4369,-.4907;-.3922,3.2413,-1.7558;-.6575,3.5397,.4435;-2.1554,4.0134,-.5423;-.7415,3.6816,-2.6993;.6955,3.2191,-1.6236; 0.2126296 0.1352582 0.1271631 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= 482 482 482 482 482 MxSgAt= 50 MxSgA2= 50. 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= 483 483 483 483 483 MxSgAt= 50 MxSgA2= 50. 1 -4.65169852e-01 6.17166467e-01 -7.16860215e-02 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 45 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 6 6 6 1 1 1 1 0.000217443 0.001601519 0.000024898 -0.000912333 -0.000403650 -0.002317835 0.000057759 0.000177293 0.000077520 0.000018091 0.000092302 0.000002704 -0.000001499 0.000056918 -0.000083077 0.000245072 -0.000043387 0.000342454 0.000122163 0.000025277 0.000102606 0.000138240 0.000044935 0.000034204 0.000223566 0.000223542 0.000004193 0.000031471 0.000038606 0.000059241 0.000017664 0.000083644 0.000062150 0.000072245 0.000139814 0.000025909 0.000190759 -0.000052980 0.000104135 0.000255497 -0.000056959 0.000036561 0.000343935 0.000052350 -0.000039962 0.000128913 0.000020838 0.000107689 0.000015022 -0.000004225 0.000007611 -0.000006203 0.000000581 0.000003961 0.000004699 0.000011928 0.000000180 -0.000003429 0.000066898 -0.000049529 0.000016205 -0.000004980 0.000003819 -0.000007761 0.000014727 0.000007535 -0.000006655 -0.000006323 -0.000016051 0.000184632 -0.000017928 0.000081807 -0.000009166 -0.000007504 0.000006986 0.000024560 -0.000013220 0.000009767 0.000012179 0.000001144 -0.000005821 0.000487327 -0.000161361 0.000074858 0.000033228 -0.000007321 0.000004772 0.000023914 0.000002030 -0.000003735 0.000013303 -0.000012374 0.000010222 -0.000913638 0.000154399 -0.001042748 -0.000854539 -0.000138550 -0.000573897 -0.000533801 0.000230460 -0.000820376 -0.000417364 -0.000501203 0.000511188 -0.000063321 -0.000015837 -0.000046364 -0.000070142 -0.000004501 0.000217308 -0.000030193 0.000013378 -0.000068111 0.000051566 -0.000448881 0.000972224 -0.000010852 -0.000014706 0.000054059 0.000018296 0.000009858 0.000015597 0.000046256 -0.000008843 0.000080753 -0.000226060 0.000157922 0.000048588 -0.000160682 -0.000248216 -0.000644645 0.001120452 -0.000601759 0.004060322 -0.000830479 -0.000081858 -0.000957522 0.000122641 -0.000302473 -0.001088619 0.000415605 -0.000173444 0.000550702 -0.000142217 0.000098203 -0.000093721 0.000547627 0.000013917 0.000145489 0.004060322 0.000506020 (Enter /opt/g16/l716.exe) Closed 1 1 1 -1519.86534084377 -1519.86534303975 -0.000002195986 -1519.86534308137 -0.000000041615 -1519.86534308507 -0.000000003706 -1519.86534308788 -0.000000002807 -1519.86534308810 -0.000000000216 -1519.86534308832 -0.000000000226 -1519.86534308841 -0.000000000085 -1519.86534308842 -0.000000000013 -1519.86534309 9 1.368751961911e+03 -1.065518731745e+04 4.191614976391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026045014 LenY= 4025808332 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) PT92155.600S 2026-08-11T22:14:04.000 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 50 Rh 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 C C C H H H H 0.162189 -0.268816 -0.369595 0.345734 -0.377703 0.630743 -0.376512 0.349594 -0.373037 -0.373785 0.347520 -0.376035 -0.375764 0.348593 -0.370790 -0.352997 0.181764 0.167023 0.161493 -0.351711 0.180388 0.167794 0.160067 -0.351462 0.164196 0.181742 0.161508 -0.351597 0.181856 0.164147 0.162426 0.105435 -0.167852 -0.155563 -0.115718 0.132793 -0.112432 0.116470 -0.115788 0.116246 0.116654 0.118926 0.224191 0.043358 -0.292668 -0.271692 0.176692 0.172934 0.171167 0.187874 -0.00000 -19.22620 -19.22502 -19.22445 -19.22403 -19.22338 -19.22311 -19.22297 -19.22263 -10.36105 -10.35944 -10.35908 -10.35892 -10.26347 -10.25725 -10.24661 -10.23516 -10.23476 -10.23444 -10.23403 -10.23397 -10.23363 -10.23350 -10.22607 -10.22484 -10.22473 -10.22424 -3.30937 -3.27805 -2.05328 -2.05011 -2.04672 -2.02534 -2.02422 -2.00590 -1.11109 -1.10539 -1.10343 -1.10273 -1.01809 -1.01252 -1.01108 -1.00974 -0.89522 -0.87486 -0.79683 -0.75994 -0.75522 -0.75271 -0.75154 -0.75063 -0.72170 -0.62485 -0.61881 -0.60732 -0.58515 -0.57519 -0.56397 -0.56017 -0.55209 -0.54383 -0.53351 -0.52221 -0.51199 -0.50587 -0.50219 -0.50028 -0.49679 -0.49345 -0.49088 -0.48378 -0.48062 -0.48003 -0.47785 -0.47320 -0.46942 -0.44395 -0.43548 -0.42731 -0.41518 -0.41390 -0.41308 -0.41242 -0.40775 -0.39582 -0.39469 -0.39420 -0.38775 -0.38540 -0.37294 -0.36867 -0.36783 -0.36441 -0.35374 -0.34942 -0.34000 -0.33826 -0.33628 -0.33359 -0.33075 -0.32992 -0.32306 -0.31706 -0.31618 -0.31095 -0.30843 -0.28769 -0.28094 -0.27933 -0.27346 -0.26591 -0.23755 -0.23024 -0.22767 -0.22582 -0.07362 -0.04501 -0.03631 -0.02039 -0.00085 0.01366 0.01546 0.02204 0.02892 0.03639 0.04401 0.05792 0.06484 0.06877 0.08649 0.09422 0.10195 0.10652 0.11776 0.12606 0.13092 0.13205 0.13610 0.14395 0.14648 0.14812 0.15032 0.15198 0.15578 0.15950 0.16130 0.16177 0.16682 0.17363 0.17712 0.17955 0.18197 0.18983 0.19550 0.20055 0.21059 0.22379 0.23000 0.23214 0.23897 0.24153 0.24545 0.24847 0.26328 0.27984 0.30011 0.30128 0.30626 0.32457 0.32770 0.33427 0.34921 0.35188 0.36445 0.37715 0.38369 0.38807 0.39153 0.39596 0.39867 0.41627 0.41936 0.42121 0.42425 0.42976 0.43552 0.44465 0.45206 0.45470 0.45921 0.47259 0.47817 0.47952 0.48400 0.49329 0.49795 0.50299 0.50443 0.51075 0.52130 0.52542 0.53608 0.54053 0.54186 0.54530 0.55159 0.55752 0.56197 0.56411 0.56851 0.57102 0.57131 0.57532 0.58125 0.59638 0.60870 0.61020 0.61853 0.62083 0.62664 0.63132 0.63346 0.64102 0.64439 0.65548 0.65957 0.66297 0.66846 0.67447 0.68114 0.68482 0.69395 0.69989 0.70436 0.71107 0.71209 0.71328 0.72052 0.72239 0.72416 0.72664 0.72971 0.73224 0.73462 0.73713 0.73873 0.73910 0.74291 0.74514 0.74841 0.75803 0.75944 0.76203 0.76718 0.77253 0.78113 0.78792 0.79043 0.79330 0.79973 0.80468 0.81418 0.81682 0.83052 0.83656 0.84211 0.84582 0.85437 0.85844 0.85935 0.86419 0.89175 0.90421 0.92185 0.92559 0.95001 0.96938 0.98207 1.00052 1.02743 1.04434 1.05483 1.09715 1.10129 1.10644 1.11940 1.12883 1.13605 1.16119 1.16392 1.17261 1.17694 1.18917 1.19840 1.21137 1.22622 1.24778 1.26160 1.26728 1.27469 1.28195 1.30031 1.31132 1.31644 1.33889 1.35193 1.36307 1.38180 1.38819 1.40826 1.42766 1.43923 1.44386 1.45605 1.48197 1.48648 1.49440 1.51294 1.51662 1.52112 1.52705 1.53278 1.54084 1.56808 1.57351 1.59988 1.60556 1.61059 1.61421 1.62316 1.63332 1.64530 1.65650 1.66883 1.70476 1.71830 1.74910 1.75933 1.77344 1.78742 1.79403 1.79840 1.80158 1.81159 1.81384 1.82769 1.83641 1.84044 1.84839 1.85543 1.87347 1.88332 1.89848 1.92276 1.93697 1.94509 1.96825 1.97730 1.99211 2.01545 2.02057 2.02967 2.03491 2.04131 2.07357 2.08200 2.08732 2.09532 2.10914 2.11685 2.11987 2.14168 2.14529 2.15179 2.16386 2.16485 2.18751 2.19619 2.20285 2.22100 2.22393 2.23450 2.24665 2.26672 2.27564 2.28222 2.29201 2.30154 2.30687 2.31657 2.33804 2.34085 2.38627 2.41949 2.43907 2.44166 2.44329 2.46770 2.46942 2.47601 2.49221 2.52232 2.53393 2.61108 2.61486 2.62397 2.62968 2.63043 2.63420 2.65354 2.67077 2.68033 2.69196 2.70293 2.72037 2.74839 2.75482 2.77751 2.77830 2.78155 2.79097 2.79615 2.82611 2.83865 2.84150 2.87175 2.93934 2.96288 2.96380 2.96898 2.97118 2.97741 3.03100 3.08334 3.08717 3.09536 3.11099 3.19007 3.19959 3.20168 3.20331 3.22381 3.37565 3.38059 3.38390 3.40215 3.41154 3.58000 3.58167 3.58372 3.58990 3.66129 3.66716 3.67304 3.68248 48.70288 48.91930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Rh 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 C C C H H H H 0.038698 -0.073887 -0.365331 0.346396 -0.376105 0.601672 -0.374284 0.353402 -0.373039 -0.373656 0.349015 -0.359515 -0.375976 0.353201 -0.368368 -0.352420 0.177441 0.170274 0.157888 -0.355490 0.178479 0.166264 0.160485 -0.351067 0.165606 0.179998 0.161373 -0.353498 0.180354 0.164358 0.161603 0.100355 -0.154093 -0.123255 -0.121326 0.110348 -0.120263 0.128485 -0.109547 0.117695 0.115561 0.120103 0.177539 -0.063149 -0.259624 -0.248168 0.191088 0.165497 0.166959 0.191923 -0.00000 -7.29709831e-01 6.59788374e-01 -2.61772692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8547 1.6770 -0.6654 2.5875 -184.0556 -175.2080 -172.6068 13.1609 -9.1819 9.5659 -6.7655 2.0821 4.6833 13.1609 -9.1819 9.5659 116.4322 -38.3769 25.9381 35.8931 -19.0036 16.9184 46.9951 -10.7124 2.1685 0.1997 -6473.7437 -3309.3754 -2673.9416 145.3718 -149.4410 17.4766 42.4539 -76.2342 30.6130 -1581.0842 -1493.6137 -991.0146 52.7251 65.6986 -9.1411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1519.8653431 5.243E-9 1.133E-5 -10.1845192,2.2713096,7.9132096,9.2137615,-5.1141772,4.004326 C01 [X(C18H22O8Rh2)] -0.900867 0.4710731 -0.0533932 0.000001099 0.000000589 0.000005254 -0.000003069 -0.000003976 0.000009132 0.000011948 -0.000006030 0.000000830 0.000010452 0.000005902 -0.000000476 0.000019682 0.000004492 -0.000008255 0.000000026 0.000012462 -0.000007752 -0.000005537 0.000016556 -0.000013070 0.000003118 0.000001301 0.000001823 -0.000007021 0.000015260 -0.000008104 0.000014593 0.000008890 -0.000012614 0.000003900 0.000006280 -0.000004532 0.000005931 0.000006686 -0.000006432 -0.000002287 0.000014194 -0.000012721 -0.000011960 0.000022748 -0.000001977 -0.000009063 0.000012034 -0.000002225 0.000001713 0.000009293 -0.000008620 0.000009823 0.000002392 -0.000001250 0.000004841 0.000007584 -0.000005671 0.000009189 0.000010456 -0.000006993 0.000021234 -0.000006969 -0.000004835 0.000022797 -0.000006348 -0.000001196 0.000021706 -0.000009954 0.000001656 0.000027302 -0.000002668 -0.000004678 -0.000003640 0.000011012 -0.000007596 -0.000009695 0.000006700 -0.000001295 0.000003354 0.000002173 -0.000002653 -0.000001680 0.000014494 -0.000008085 -0.000019486 0.000019584 -0.000010646 -0.000017050 0.000021174 -0.000009500 -0.000024154 0.000017988 -0.000006527 -0.000018254 0.000026359 -0.000011502 -0.000001604 -0.000013068 0.000007461 0.000001022 -0.000012956 0.000006476 0.000001409 -0.000015403 0.000008382 0.000005281 -0.000016286 0.000008545 -0.000004188 -0.000008169 0.000006181 0.000009146 -0.000022018 0.000011121 0.000002234 -0.000016040 0.000009461 0.000009488 -0.000020828 0.000011536 0.000005711 -0.000016582 0.000008863 0.000011894 -0.000024521 0.000012393 0.000013852 -0.000024946 0.000012013 -0.000014635 -0.000000966 0.000002188 -0.000014715 -0.000010140 0.000004237 -0.000007726 -0.000007304 0.000004914 -0.000017729 -0.000004823 0.000006893 -0.000007811 -0.000006932 0.000006239 -0.000011683 -0.000015126 0.000012395 -0.000022653 -0.000005135 0.000008050 -0.000017104 0.000000588 0.000003164 549.9987999999998 AuxInfo=1/0/N:2;4;8;11;14;16;20;24;28;32;33;34;35;37;39;44;45;46;3;5;7;9;10;12;13;15;1;6;17;18;19;21;22;23;25;26;27;29;30;31;36;38;40;41;42;43;47;48;49;50/rA:50nRhC0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1617,.5871,-.0908;-2.2585,1.1615,-1.1428;-1.0609,-.6165,1.2945;-.3748,-1.452,1.9504;.8672,-1.6381,1.8266;1.9102,-.5243,.4625;2.2551,.8957,1.8883;1.3866,1.7876,2.0742;.311,1.902,1.4198;1.5019,-1.9244,-.9658;.4543,-1.7971,-1.6538;-.3827,-.8579,-1.5382;2.8036,.6685,-.9501;2.1192,1.5111,-1.5908;.8802,1.7182,-1.4386;.1511,-2.8399,-2.6882;-.7654,-3.3795,-2.3919;-.0492,-2.355,-3.658;.9826,-3.5526,-2.7862;-1.1041,-2.2587,2.9836;-1.1745,-1.6602,3.9099;-2.1274,-2.4807,2.643;-.561,-3.1887,3.2083;1.6161,2.7776,3.1767;1.2643,3.7765,2.8747;1.0272,2.4631,4.0572;2.6793,2.8112,3.4565;2.8175,2.3125,-2.6494;2.7067,1.7857,-3.6146;2.359,3.3082,-2.7484;3.8908,2.4016,-2.4241;-3.2342,.0872,-.9319;-3.509,-.7909,-1.9926;-3.9169,-.0932,.2829;-4.4405,-1.817,-1.8491;-2.9772,-.662,-2.9397;-4.8473,-1.118,.4261;-3.7057,.5706,1.1235;-5.1131,-1.9848,-.6377;-4.6423,-2.4904,-2.6879;-5.3709,-1.2447,1.379;-5.8454,-2.7899,-.5213;-1.857,1.2374,-2.1597;-1.9499,2.1544,-.2641;-2.4052,2.9,.9101;-1.5492,3.5588,-.167;-1.909,2.7083,1.8687;-3.4739,3.1459,.9745;-2.0155,4.2707,-.8613;-.5123,3.7834,.1079; Gaussian 16 GINC-A4 YUMCAO hexane opt TS ES64L-G16RevC.01 144 C1[X(C18H22O8Rh2)] 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 0 549.9987999999998 AuxInfo=1/0/N:2;4;8;11;14;16;20;24;28;32;33;34;35;37;39;44;45;46;3;5;7;9;10;12;13;15;1;6;17;18;19;21;22;23;25;26;27;29;30;31;36;38;40;41;42;43;47;48;49;50/rA:50nRhC0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1617,.5871,-.0908;-2.2585,1.1615,-1.1428;-1.0609,-.6165,1.2945;-.3748,-1.452,1.9504;.8672,-1.6381,1.8266;1.9102,-.5243,.4625;2.2551,.8957,1.8883;1.3866,1.7876,2.0742;.311,1.902,1.4198;1.5019,-1.9244,-.9658;.4543,-1.7971,-1.6538;-.3827,-.8579,-1.5382;2.8036,.6685,-.9501;2.1192,1.5111,-1.5908;.8802,1.7182,-1.4386;.1511,-2.8399,-2.6882;-.7654,-3.3795,-2.3919;-.0492,-2.355,-3.658;.9826,-3.5526,-2.7862;-1.1041,-2.2587,2.9836;-1.1745,-1.6602,3.9099;-2.1274,-2.4807,2.643;-.561,-3.1887,3.2083;1.6161,2.7776,3.1767;1.2643,3.7765,2.8747;1.0272,2.4631,4.0572;2.6793,2.8112,3.4565;2.8175,2.3125,-2.6494;2.7067,1.7857,-3.6146;2.359,3.3082,-2.7484;3.8908,2.4016,-2.4241;-3.2342,.0872,-.9319;-3.509,-.7909,-1.9926;-3.9169,-.0932,.2829;-4.4405,-1.817,-1.8491;-2.9772,-.662,-2.9397;-4.8473,-1.118,.4261;-3.7057,.5706,1.1235;-5.1131,-1.9848,-.6377;-4.6423,-2.4904,-2.6879;-5.3709,-1.2447,1.379;-5.8454,-2.7899,-.5213;-1.857,1.2374,-2.1597;-1.9499,2.1544,-.2641;-2.4052,2.9,.9101;-1.5492,3.5588,-.167;-1.909,2.7083,1.8687;-3.4739,3.1459,.9745;-2.0155,4.2707,-.8613;-.5123,3.7834,.1079; 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 50 103 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 12 12 12 1 1 1 1 102.9048000 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 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 0 0 0 1 1 1 1 229.5000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "/scratch/yumcao/23240/Gau-2660471.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 R55 R56 1 1 1 1 1 1 2 2 2 3 4 4 5 6 6 6 7 8 8 10 11 11 12 13 14 14 16 16 16 20 20 20 24 24 24 28 28 28 32 32 33 33 34 34 35 35 37 37 39 44 44 45 45 45 46 46 3 6 9 12 15 43 32 43 44 4 5 20 6 7 10 13 8 9 24 11 12 16 43 14 15 28 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 36 37 38 39 40 39 41 42 45 46 46 47 48 49 50 2.0436 2.4154 2.0578 2.0571 2.0448 2.7527 1.4664 1.0959 1.3614 1.2645 1.2619 1.5 2.0468 2.0416 2.0414 2.0534 1.2587 1.2642 1.4994 1.2598 1.2633 1.4998 2.6363 1.2605 1.2654 1.5001 1.1041 1.1026 1.0995 1.1051 1.1011 1.1001 1.1012 1.105 1.0999 1.1052 1.1007 1.1003 1.4042 1.4051 1.3932 1.0938 1.3916 1.0917 1.3957 1.0945 1.3978 1.0946 1.0945 1.4635 1.4637 1.5255 1.0963 1.0985 1.0983 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 3 3 6 6 6 6 9 9 12 15 32 32 43 1 3 3 5 4 1 1 1 1 5 5 7 10 6 7 7 9 1 6 10 10 12 1 6 13 13 15 1 11 11 11 17 17 18 4 4 4 21 21 22 8 8 8 25 25 26 14 14 14 29 29 30 2 2 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 2 2 2 44 44 46 46 47 44 44 45 45 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 6 6 6 6 6 7 8 8 8 9 10 11 11 11 12 13 14 14 14 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 43 43 44 44 45 45 45 45 45 46 46 46 46 46 6 9 12 43 9 12 15 43 15 43 15 43 43 44 44 4 5 20 20 6 5 7 10 13 7 10 13 13 8 9 24 24 8 11 12 16 16 11 14 15 28 28 14 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 2 12 45 46 47 48 47 48 48 49 50 49 50 50 87.1997 88.8407 90.9152 112.1878 85.9175 85.9966 88.194 144.0169 90.765 122.8355 88.8296 71.8033 115.3419 126.3176 117.7317 120.1321 125.4944 116.6667 117.8194 119.1179 88.049 89.134 89.0662 87.0374 89.9527 89.4911 90.1668 90.2348 118.6469 125.0831 118.0899 116.8085 121.1682 118.6276 125.1819 118.3275 116.4876 121.0201 120.1161 125.4441 117.5852 116.9488 119.1839 108.8188 109.7299 111.0554 107.469 109.5686 110.1184 108.4873 110.3166 110.8158 108.0138 108.5438 110.5765 110.3871 108.4441 110.7999 107.8495 110.5391 108.7321 108.3646 110.6626 110.6618 108.1113 108.3731 110.574 118.6645 122.7992 118.5329 120.9028 119.024 120.0729 120.5585 119.5771 119.8608 120.0156 119.831 120.1534 120.365 119.65 119.9849 119.6249 120.2129 120.1622 60.7839 86.0461 144.9745 143.5804 118.1396 117.6301 116.0326 119.3789 115.3579 117.6307 118.179 119.2166 116.2508 115.3031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 3 9 5 7 11 3 9 5 7 11 1 1 6 6 12 1 1 6 6 12 15 12 13 10 43 15 12 13 10 43 6 3 1 1 3 6 3 1 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.3937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7559 175.0864 178.2003 199.5824 180.0673 188.085 180.194 180.4953 175.9604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 9 12 43 3 3 3 3 9 9 9 9 12 12 12 12 15 15 15 15 43 43 43 43 3 6 15 43 3 6 15 6 9 12 43 3 6 9 15 43 43 44 44 32 32 44 44 32 32 43 43 1 1 3 20 3 3 3 5 5 5 4 4 4 1 5 13 1 5 13 1 7 10 6 6 7 24 7 7 7 9 9 9 6 6 10 16 10 10 10 12 12 12 10 16 6 6 13 28 13 13 13 15 15 15 2 2 34 34 2 2 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 2 2 2 2 47 47 48 48 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 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 14 14 14 14 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 44 44 44 44 45 45 45 45 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 15 15 15 15 43 43 43 43 32 32 32 32 43 43 43 43 44 44 44 44 4 4 5 5 20 20 20 20 20 20 6 6 6 7 7 7 10 10 10 13 13 13 8 8 9 9 24 24 24 24 24 24 11 11 12 12 16 16 16 16 16 16 43 43 14 14 15 15 28 28 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 45 45 46 46 46 46 46 46 4 4 4 4 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 8 8 8 8 11 11 11 14 14 14 14 2 2 2 2 33 34 33 34 1 12 1 12 45 46 45 46 5 20 6 6 21 22 23 21 22 23 1 7 10 8 8 8 11 11 11 14 14 14 9 24 1 1 25 26 27 25 26 27 12 16 1 1 17 18 19 17 18 19 2 2 15 28 1 1 29 30 31 29 30 31 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 47 48 49 50 49 50 49 50 0.8132 -85.1555 86.7596 149.5727 -0.5806 -90.5628 88.9419 179.2254 88.4558 -1.5263 177.9783 -91.7382 -91.6954 178.3225 -2.1729 88.1106 179.352 89.3699 -91.1254 -0.842 -125.7608 144.2571 -36.2382 54.0452 88.7026 1.4278 -86.7068 -155.4176 -83.803 3.3253 91.5965 1.5806 87.4715 -84.4501 -148.0265 36.8489 155.0064 -66.8718 -145.6033 3.9099 -175.4116 174.704 -4.6174 -115.3305 -76.2309 73.0435 112.143 -20.118 -146.5003 150.4806 24.0983 -0.6193 177.7344 -0.1008 -178.4374 -83.2284 34.9029 157.7024 95.2561 -146.6126 -23.813 0.5742 89.7094 -88.5088 2.2342 -85.8153 89.2687 1.9078 89.9648 -85.1253 0.4264 -88.6979 89.4792 -1.8057 176.5759 -0.0716 -178.4719 142.789 -99.2641 19.9991 -38.6948 79.2521 -161.4847 0.1806 -179.1602 -2.9127 176.439 114.18 -128.488 -6.508 -65.218 52.114 174.094 -71.7625 122.3221 0.7418 -177.496 -1.7724 176.4755 92.3104 -149.3136 -26.3839 -86.0791 32.2969 155.2266 -179.152 1.059 0.1987 -179.5903 179.1186 -1.5739 -0.2037 179.1038 -0.1339 179.9064 179.6529 -0.3068 0.145 -179.9754 -179.1606 0.719 0.0698 -179.9942 -179.9707 -0.0347 -0.0758 179.9882 -179.9549 0.1091 107.6315 -38.2786 39.6871 -106.179 -145.2079 0.0602 0.073 145.3412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00022 0.00027 0.00039 0.00085 0.00253 0.00389 0.00612 0.00687 0.00735 0.00800 0.00821 0.01073 0.01147 0.01204 0.01285 0.01717 0.01743 0.01787 0.01805 0.01896 0.02144 0.02339 0.02412 0.02592 0.02746 0.02840 0.02899 0.03016 0.03108 0.03450 0.03520 0.03618 0.03783 0.03884 0.04032 0.04279 0.04399 0.04621 0.05254 0.05306 0.05316 0.05334 0.05344 0.05519 0.05534 0.05536 0.05556 0.05629 0.05985 0.06529 0.06628 0.06775 0.07429 0.07793 0.07972 0.09121 0.10281 0.10589 0.10934 0.11037 0.11180 0.11351 0.11678 0.11979 0.12192 0.12326 0.12330 0.12338 0.12377 0.12576 0.12600 0.13211 0.13404 0.13431 0.13581 0.13655 0.13791 0.13798 0.13844 0.13899 0.14439 0.14523 0.14902 0.17643 0.19165 0.19347 0.19955 0.20028 0.21518 0.21716 0.21767 0.21911 0.22040 0.22467 0.23131 0.23659 0.24379 0.25529 0.31156 0.31450 0.32046 0.32322 0.32650 0.32692 0.33354 0.34176 0.34185 0.34232 0.34359 0.34683 0.34978 0.35035 0.35087 0.35171 0.35222 0.35256 0.35280 0.35309 0.35387 0.35397 0.35716 0.36140 0.36231 0.36252 0.36394 0.36517 0.37453 0.38601 0.43263 0.44107 0.48311 0.48697 0.49117 0.52961 0.53906 0.54158 0.54608 0.57274 0.59985 0.62435 0.64286 0.65261 0.66059 Angle between quadratic step and forces= 76.18 degrees. 1 2 3 0.00193225 0.00000552 0.00000000 0.00000536 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 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3.86189 4.56442 3.88873 3.88742 3.86416 5.20190 2.77116 2.07101 2.57271 2.38948 2.38473 2.83467 3.86785 3.85805 3.85768 3.88034 2.37862 2.38905 2.83355 2.38061 2.38737 2.83420 4.98194 2.38199 2.39131 2.83478 2.08640 2.08361 2.07780 2.08840 2.08079 2.07897 2.08106 2.08820 2.07853 2.08852 2.08005 2.07931 2.65358 2.65530 2.63272 2.06693 2.62969 2.06304 2.63752 2.06836 2.64140 2.06845 2.06826 2.76563 2.76594 2.88269 2.07163 2.07582 2.07540 2.07109 1.52192 1.55056 1.58677 1.95805 1.49954 1.50092 1.53928 2.51357 1.58415 2.14388 1.55037 1.25320 2.01310 2.20466 2.05480 2.09670 2.19029 2.03622 2.05634 2.07900 1.53675 1.55568 1.55450 1.51909 1.56997 1.56191 1.57371 1.57489 2.07078 2.18311 2.06106 2.03869 2.11478 2.07044 2.18484 2.06520 2.03309 2.11220 2.09642 2.18941 2.05225 2.04114 2.08015 1.89925 1.91515 1.93828 1.87569 1.91233 1.92193 1.89346 1.92539 1.93410 1.88520 1.89445 1.92992 1.92662 1.89271 1.93382 1.88233 1.92927 1.89773 1.89132 1.93143 1.93141 1.88690 1.89147 1.92988 2.07109 2.14325 2.06879 2.11015 2.07736 2.09567 2.10414 2.08701 2.09197 2.09467 2.09145 2.09707 2.10077 2.08829 2.09413 2.08785 2.09811 2.09723 1.06088 1.50179 2.53028 2.50595 2.06193 2.05303 2.02515 2.08355 2.01338 2.05304 2.06261 2.08072 2.02896 2.01242 3.06120 3.13733 3.05583 3.11018 3.48337 3.14277 3.28270 3.14498 3.15024 3.07109 0.01419 -1.48624 1.51424 2.61054 -0.01013 -1.58062 1.55233 3.12807 1.54384 -0.02664 3.10631 -1.60113 -1.60039 3.11231 -0.03792 1.53782 3.13028 1.55980 -1.59044 -0.01470 -2.19494 2.51776 -0.63248 0.94327 1.54815 0.02492 -1.51332 -2.71255 -1.46264 0.05804 1.59866 0.02759 1.52667 -1.47393 -2.58355 0.64314 2.70537 -1.16713 -2.54126 0.06824 -3.06151 3.04916 -0.08059 -2.01290 -1.33048 1.27485 1.95726 -0.35113 -2.55691 2.62638 0.42060 -0.01081 3.10205 -0.00176 -3.11432 -1.45261 0.60917 2.75243 1.66253 -2.55887 -0.41562 0.01002 1.56572 -1.54477 0.03899 -1.49776 1.55803 0.03330 1.57018 -1.48572 0.00744 -1.54807 1.56171 -0.03152 3.08183 -0.00125 -3.11492 2.49214 -1.73248 0.34905 -0.67535 1.38321 -2.81844 0.00315 -3.12694 -0.05084 3.07944 1.99282 -2.24254 -0.11359 -1.13827 0.90956 3.03851 -1.25249 2.13492 0.01295 -3.09789 -0.03093 3.08008 1.61112 -2.60601 -0.46049 -1.50236 0.56369 2.70921 -3.12679 0.01848 0.00347 -3.13444 3.12621 -0.02747 -0.00356 3.12595 -0.00234 3.13996 3.13553 -0.00535 0.00253 -3.14116 -3.12694 0.01255 0.00122 -3.14149 -3.14108 -0.00061 -0.00132 3.14139 -3.14081 0.00190 1.87852 -0.66809 0.69267 -1.85317 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1.93407 1.88523 1.89441 1.92992 1.92691 1.89252 1.93369 1.88259 1.92939 1.89737 1.89126 1.93162 1.93126 1.88713 1.89120 1.92992 2.07108 2.14325 2.06879 2.11015 2.07736 2.09567 2.10414 2.08701 2.09197 2.09467 2.09145 2.09707 2.10076 2.08829 2.09413 2.08785 2.09811 2.09723 1.06083 1.50162 2.53034 2.50593 2.06194 2.05303 2.02517 2.08356 2.01335 2.05305 2.06261 2.08072 2.02896 2.01242 3.06118 3.13736 3.05586 3.11016 3.48313 3.14279 3.28267 3.14501 3.15034 3.07142 0.01425 -1.48630 1.51422 2.61057 -0.01024 -1.58074 1.55211 3.12794 1.54381 -0.02669 3.10616 -1.60120 -1.60046 3.11223 -0.03811 1.53772 3.13016 1.55965 -1.59068 -0.01486 -2.19497 2.51772 -0.63262 0.94321 1.54804 0.02486 -1.51342 -2.71266 -1.46219 0.05844 1.59909 0.02779 1.52699 -1.47365 -2.58332 0.64297 2.70512 -1.16732 -2.54141 0.06841 -3.06136 3.04929 -0.08047 -2.01285 -1.33039 1.27493 1.95738 -0.35113 -2.55701 2.62633 0.42046 -0.01072 3.10216 -0.00197 -3.11455 -1.45341 0.60843 2.75170 1.66175 -2.55959 -0.41633 0.01021 1.56581 -1.54467 0.03918 -1.49762 1.55820 0.03335 1.57028 -1.48564 0.00763 -1.54778 1.56197 -0.03182 3.08127 -0.00101 -3.11442 2.49877 -1.72547 0.35542 -0.66896 1.38998 -2.81231 0.00341 -3.12706 -0.05134 3.07931 1.99792 -2.23747 -0.10888 -1.13351 0.91429 3.04287 -1.25272 2.13476 0.01287 -3.09783 -0.03105 3.07981 1.60549 -2.61128 -0.46567 -1.50786 0.55855 2.70416 -3.12683 0.01847 0.00345 -3.13444 3.12625 -0.02745 -0.00353 3.12596 -0.00233 3.13996 3.13552 -0.00537 0.00252 -3.14117 -3.12694 0.01256 0.00123 -3.14149 -3.14107 -0.00060 -0.00133 3.14139 -3.14082 0.00190 1.87849 -0.66810 0.69276 -1.85309 -2.53434 0.00107 0.00128 2.53668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.010786 0.001932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.511314e-08 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 486 A 456 A 456 848 486 114 114 3575.0304524042 50 50 50 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) -0.0675196980 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.415272 0.000000 2.043623 3.245974 0.000000 2.893034 4.466160 1.264460 0.000000 3.112358 5.140602 2.245963 1.261946 0.000000 2.415387 4.774691 3.086774 2.880200 2.046778 0.000000 3.138971 5.443503 3.692592 3.525881 2.889722 2.041593 0.000000 2.919901 4.901900 3.518218 3.689535 3.473728 2.866426 1.258710 0.000000 2.057825 3.703813 2.870692 3.464280 3.606635 3.059578 2.238722 1.264232 0.000000 3.136986 4.867757 3.658897 3.499888 2.877910 2.041395 4.082446 4.799377 4.663837 0.000000 2.916575 4.046427 3.518806 3.714352 3.508406 2.866804 4.800043 5.255186 4.811561 1.259767 0.000000 2.057133 2.784393 2.922754 3.538808 3.673306 3.061387 4.666327 4.814454 4.104714 2.239870 1.263340 0.000000 3.088334 5.089748 4.650139 4.797010 4.096390 2.053387 2.899812 3.522289 3.653927 2.901387 3.477584 3.581732 0.000000 2.882031 4.414473 4.792149 5.247822 4.812891 2.898726 3.535742 3.747737 3.533614 3.546037 3.704014 3.445967 1.260496 0.000000 2.044824 3.201383 4.085144 4.807282 4.682607 3.115138 3.692607 3.549802 2.920326 3.725431 3.547508 2.870759 2.245027 1.265429 0.000000 4.311386 4.919859 4.719539 4.870211 4.726565 4.287631 6.271041 6.754295 6.275921 2.372651 1.499795 2.352774 4.729264 4.899865 4.782172 0.000000 4.625260 4.940614 4.616368 4.766873 4.847017 4.843481 6.761747 7.160737 6.601704 3.048261 2.129945 2.689523 5.586007 5.734167 5.440889 1.104073 0.000000 4.625256 4.855156 5.345372 5.689904 5.606644 4.916270 6.829232 7.216696 6.635987 3.136756 2.140471 2.616468 4.961157 4.890996 4.730794 1.102597 1.779205 0.000000 5.070610 5.952112 5.426664 5.356341 4.995672 4.537138 6.577067 7.232182 6.920603 2.496906 2.154821 3.268450 4.950268 5.325539 5.441280 1.099524 1.800312 1.805177 0.000000 4.293996 5.482478 2.356161 1.500041 2.368433 4.295309 4.736443 4.837650 4.664702 4.743438 4.913913 4.788410 6.269928 6.747259 6.269631 5.837955 5.501469 6.725469 6.270466 0.000000 4.699169 5.887916 2.818261 2.126681 2.917055 4.763437 4.730946 4.670809 4.593141 5.568273 5.798849 5.563523 6.698355 7.152877 6.651461 6.832555 6.544928 7.682592 7.285103 1.105135 0.000000 4.555105 5.255009 2.535937 2.146982 3.216174 4.988394 5.583535 5.557877 5.162391 5.148230 5.059100 4.812425 6.866018 7.203657 6.582952 5.808733 5.292665 6.635994 6.347988 1.101108 1.785046 0.000000 5.029943 6.382638 3.244784 2.152518 2.520546 4.554723 5.133760 5.462885 5.465795 4.824644 5.158236 5.290909 6.594781 7.232091 6.910023 5.949555 5.607153 6.935613 6.200776 1.100146 1.790243 1.809490 0.000000 4.316915 6.023554 4.714755 4.832906 4.677891 4.284377 2.368556 1.499449 2.357232 6.267599 6.753619 6.280371 4.784251 4.958492 4.792187 8.252257 8.636615 8.708053 8.719490 5.727217 5.293317 6.476756 6.351222 0.000000 4.582607 5.948908 5.215568 5.556812 5.529449 4.973187 3.202163 2.147458 2.557164 6.877981 7.226905 6.607915 5.163141 5.079746 4.794650 8.715599 9.114013 9.055204 9.265040 6.484203 6.047929 7.121104 7.208167 1.101250 0.000000 4.705222 6.287354 4.634251 4.661742 4.671313 4.756663 2.944277 2.125527 2.789906 6.686277 7.147914 6.657763 5.607974 5.830892 5.548025 8.624931 8.884819 9.159524 9.111689 5.290547 4.676567 6.032585 5.931746 1.105026 1.783211 0.000000 5.059771 6.946773 5.514718 5.456223 5.073148 4.547601 2.511632 2.151623 3.253211 6.585524 7.231995 6.912716 4.901485 5.242084 5.328554 8.722604 9.186648 9.205991 9.074588 6.343591 5.920349 7.195133 6.823498 1.099913 1.809007 1.792079 0.000000 4.289308 5.418483 6.258954 6.746772 6.280543 4.307456 4.786863 4.963367 4.796781 4.745132 4.843953 4.639740 2.364394 1.500102 2.360548 5.801529 6.730660 5.569583 6.146859 8.246429 8.645352 8.685306 8.717185 5.966830 5.922080 6.943087 6.127780 0.000000 4.699085 5.581471 6.638153 7.137752 6.686845 4.753308 5.592730 5.840004 5.576622 4.715200 4.664183 4.565628 2.890932 2.125197 2.841815 5.365237 6.342739 4.974182 5.670628 8.626434 9.140961 8.984888 9.054033 6.949528 6.939396 7.882726 7.145182 1.105199 0.000000 4.562963 5.339231 6.591180 7.225713 6.900897 5.019903 5.227800 5.149270 4.852344 5.593994 5.557867 5.132070 3.224850 2.151087 2.535841 6.532815 7.390169 6.220843 6.997588 8.708503 9.027924 9.094247 9.285384 5.994999 5.747720 6.985999 6.232987 1.100718 1.785885 0.000000 5.015861 6.402610 6.888829 7.223650 6.597748 4.562473 4.851808 5.184838 5.276365 5.152479 5.480120 5.447229 2.521569 2.150776 3.240675 6.444267 7.423126 6.298530 6.636342 8.712613 9.070569 9.259065 9.099136 6.056792 6.071717 7.086020 6.018057 1.100321 1.788518 1.809286 0.000000 3.224536 1.466436 3.189887 4.341964 5.235222 5.365016 6.224126 5.768861 4.625204 5.145716 4.204357 3.064570 6.065745 5.578568 4.454744 4.807520 4.499348 4.851795 5.870910 5.037005 5.544277 4.538600 5.917647 6.902465 6.952518 6.978191 7.851572 6.672607 6.736168 6.705047 7.638588 0.000000 4.089097 2.469363 4.102351 5.080139 5.869921 5.955470 7.150674 6.866984 5.787026 5.239175 4.103096 3.159871 6.562519 6.094097 5.086047 4.251875 3.793069 4.146106 5.332094 5.718454 6.406713 5.123786 6.441257 8.107007 8.205927 8.232039 8.997985 7.077207 6.921371 7.197750 8.070674 1.404214 0.000000 3.834641 2.521341 3.074789 4.144105 5.259081 5.845852 6.453652 5.905407 4.811339 5.854612 5.075594 4.048665 6.875038 6.520693 5.408951 5.737603 5.280710 5.967025 6.737357 4.460415 4.809571 3.804317 5.422396 6.872409 6.966875 6.724896 7.875107 7.728978 7.911590 7.755305 8.632028 1.405122 2.414773 0.000000 5.213354 3.759081 4.769160 5.576625 6.458642 6.880853 8.133736 7.895565 6.862447 6.008639 4.898727 4.181105 7.711210 7.360173 6.401184 4.778363 4.030129 4.779632 5.770636 5.889057 6.622477 5.096017 6.519867 9.113207 9.281458 9.115813 10.012984 8.388691 8.196254 8.562044 9.356111 2.433559 1.393173 2.791176 0.000000 4.195648 2.658979 4.647875 5.595456 6.200793 5.956614 7.287890 7.083970 6.032575 5.054946 3.836309 2.955296 6.256749 5.702230 4.774737 3.820011 3.546352 3.457658 4.904978 6.414253 7.152841 5.932595 7.072451 8.386875 8.455644 8.646262 9.217931 6.519968 6.225256 6.653886 7.537969 2.158357 1.093772 3.404616 2.159731 0.000000 5.013011 3.789419 3.917019 4.736954 5.906613 6.783720 7.525841 7.072563 6.059438 6.549878 5.735397 4.884568 7.976401 7.714479 6.657758 6.135784 5.451355 6.421224 7.087626 4.674813 5.091248 3.764268 5.513697 8.032290 8.203922 7.779397 9.015103 8.942928 9.045601 9.033259 9.842067 2.428802 2.783590 1.391570 2.414645 3.877346 0.000000 3.746309 2.753115 2.904023 3.983617 5.126789 5.759680 6.018450 5.321313 4.241960 6.140767 5.533934 4.490777 6.832280 6.494706 5.376912 6.405809 6.050261 6.692612 7.366540 4.270009 4.375782 3.756357 5.326105 6.116188 6.168098 5.881161 7.157574 7.734318 8.065030 7.698413 8.581600 2.163456 3.406244 1.091712 3.882823 4.308029 2.154320 0.000000 5.606334 4.278226 4.693260 5.425323 6.477470 7.257522 8.304799 7.989533 6.983024 6.623461 5.662527 4.945457 8.355416 8.089302 7.090393 5.713788 4.891271 5.907825 6.650700 5.409371 6.024895 4.463587 6.079702 9.083682 9.284507 8.917940 10.024288 9.241634 9.177632 9.396999 10.173622 2.812545 2.415439 2.420071 1.395716 3.407491 1.397770 3.407776 0.000000 6.024268 4.626654 5.674310 6.387764 7.173677 7.531698 8.943260 8.793573 7.791173 6.406011 5.246453 4.704306 8.272866 7.933059 7.054840 4.806042 3.988438 4.696320 5.725087 6.688664 7.499758 5.894335 7.204817 10.065456 10.252078 10.108253 10.930069 8.872241 8.552861 9.090945 9.839438 3.422080 2.157775 3.885695 1.094528 2.485736 3.409237 4.977340 2.163502 0.000000 5.714231 4.672948 4.356430 5.032994 6.266546 7.373900 7.937119 7.439291 6.495259 7.293554 6.590610 5.791513 8.712540 8.515660 7.469535 7.041204 6.323512 7.411080 7.939908 4.670022 4.918192 3.694069 5.500976 8.260132 8.454397 7.864904 9.250560 9.794428 9.968337 9.874994 10.655439 3.417580 3.878162 2.154437 3.407822 4.971912 1.094577 2.476647 2.163592 4.315348 0.000000 6.625290 5.372641 5.559939 6.150399 7.204094 8.139501 9.220036 8.943866 7.980223 7.411489 6.477267 5.882820 9.324726 9.114695 8.148489 6.376188 5.445441 6.604835 7.234185 5.920063 6.536824 4.892089 6.480298 10.017329 10.256658 9.787202 10.948335 10.276572 10.180541 10.462241 11.196689 3.907020 3.408695 3.411453 2.164094 4.313087 2.165401 4.310067 1.094477 2.496272 2.494730 0.000000 2.752728 1.095932 4.000350 5.130580 5.619719 4.916509 5.780408 5.361909 4.237358 4.764990 3.847905 2.636328 4.848536 4.026020 2.871109 4.575590 4.749874 4.291664 5.603545 6.264449 6.760399 6.079778 7.077153 6.550742 6.444766 6.962138 7.388964 4.821396 4.821259 4.733804 5.870434 2.174225 2.621340 3.461252 4.012508 2.339037 4.601848 3.826469 4.827222 4.683349 5.570578 5.900101 0.000000 2.384209 1.361420 3.301157 4.515622 5.166302 4.754387 4.888716 4.090789 2.830354 5.389302 4.829698 3.626804 5.027388 4.328048 3.095027 5.935785 6.046052 5.955356 6.894243 5.544198 5.707440 5.474195 6.521916 4.994361 4.776421 5.256605 5.975235 5.333146 5.748587 5.105815 6.232206 2.523632 3.754183 3.036453 4.948436 4.018276 4.424966 2.741629 5.222939 5.890556 5.094825 6.299788 2.107867 0.000000 3.374171 2.694167 3.784261 4.913673 5.669504 5.527129 5.166535 4.119557 2.938305 6.485342 6.067355 4.920011 5.964226 5.352987 4.207968 7.240734 7.281727 7.350715 8.171624 5.709983 5.595413 5.659642 6.764216 4.617737 4.253654 4.677254 5.687215 6.347579 6.917145 6.020700 7.141789 3.462901 4.823574 3.411377 5.831338 5.275948 4.726748 2.676304 5.795655 6.856131 5.117969 6.801326 3.533923 1.463507 0.000000 3.280639 2.683799 4.450620 5.565138 6.068139 5.388527 5.078374 4.096288 2.953544 6.325656 5.908526 4.769570 5.283436 4.436023 3.302582 7.084572 7.328365 7.029277 7.990163 6.630820 6.633250 6.686269 7.609107 4.670104 4.149124 5.067803 5.618636 5.175309 5.757024 4.690459 6.002289 3.933994 5.108251 4.375566 6.331495 5.248097 5.753448 3.904503 6.607212 7.246775 6.330055 7.673910 3.074857 1.463673 1.525454 0.000000 3.375271 3.403531 3.478985 4.434907 5.157590 5.197443 4.541589 3.427997 2.404154 6.413323 6.187998 5.162771 5.857893 5.443155 4.438217 7.469338 7.518051 7.722668 8.320323 5.153831 4.877510 5.251006 6.195678 3.760596 3.496166 3.670308 4.856364 6.550480 7.226510 6.316040 7.222135 4.058236 5.451071 3.794040 6.380259 5.968255 5.035413 2.890171 6.210783 7.433708 5.277429 7.171985 4.288841 2.203850 1.096258 2.235323 0.000000 4.318972 3.146155 4.481172 5.630040 6.516016 6.536157 6.222567 5.165178 4.008863 7.364224 6.838994 5.647978 7.017746 6.366828 5.178738 7.898435 7.826174 7.965449 8.881042 6.233954 6.082985 6.021278 7.321343 5.558170 5.143834 5.498103 6.643344 7.308094 7.817290 6.921580 8.145105 3.612126 4.929878 3.341608 5.791098 5.483400 4.513101 2.590027 5.622353 6.822528 4.800013 6.564689 4.010005 2.199914 1.098477 2.275473 1.854695 0.000000 4.195144 3.131377 5.426176 6.583772 7.102742 6.336839 6.098281 5.133928 4.028204 7.124775 6.598912 5.424633 6.017252 5.024288 3.902987 7.654514 7.901291 7.455698 8.596335 7.631922 7.658140 7.607468 8.620873 5.632312 4.995875 6.059463 6.543263 5.512643 6.004578 4.860365 6.389022 4.357937 5.397263 4.895702 6.626886 5.438390 6.222122 4.526230 6.984045 7.479930 6.833560 8.039612 3.303287 2.199888 2.273470 1.098252 3.147214 2.600419 0.000000 3.221649 3.389412 4.590007 5.551825 5.852378 4.954884 4.378088 3.384623 2.436907 6.147316 5.931257 4.926303 4.670926 3.869667 2.931875 7.219850 7.590793 7.216409 8.026667 6.717621 6.672827 6.947946 7.630542 3.867728 3.288098 4.439657 4.727023 4.566608 5.311345 4.077807 5.263821 4.706533 5.858069 5.162341 7.115060 5.926647 6.551137 4.642298 7.415921 8.014620 7.106596 8.487978 3.665016 2.204212 2.237655 1.095975 2.491334 3.150901 1.853705 0.000000 C18H22O8Rh2 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 0 549.9987999999998 AuxInfo=1/0/N:2;4;8;11;14;16;20;24;28;32;33;34;35;37;39;44;45;46;3;5;7;9;10;12;13;15;1;6;17;18;19;21;22;23;25;26;27;29;30;31;36;38;40;41;42;43;47;48;49;50/rA:50nRhC0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1012,.3382,-.3097;-1.8867,1.0273,-1.4958;-.8745,.2265,1.4825;-.3575,-.4048,2.4484;.748,-1.0128,2.4185;1.838,-1.013,.6862;2.7827,.6959,1.2824;2.2385,1.8037,1.0356;1.1506,1.9555,.4098;.8384,-2.6861,.0788;-.2245,-2.5472,-.5829;-.7365,-1.4408,-.9141;2.8009,-.9205,-1.1251;2.2899,-.2771,-2.0809;1.1975,.36,-2.0357;-.9637,-3.7806,-1.0092;-1.9376,-3.8096,-.49;-1.1671,-3.7371,-2.092;-.3907,-4.6876,-.7682;-1.1152,-.3931,3.7429;-.8713,.5396,4.2833;-2.1995,-.402,3.5514;-.8267,-1.2479,4.3726;2.9035,3.0465,1.5473;2.8036,3.8638,.816;2.3931,3.3589,2.4763;3.9633,2.8578,1.7728;3.0128,-.2946,-3.3952;2.6113,-1.1262,-4.0024;2.8422,.6437,-3.9448;4.0894,-.4639,-3.2439;-3.0797,.5312,-.8022;-3.7498,-.5847,-1.3288;-3.5897,1.1334,.3604;-4.8978,-1.0842,-.7175;-3.3559,-1.0639,-2.2297;-4.7364,.6345,.9708;-3.0739,1.9929,.7928;-5.3953,-.4762,.4361;-5.4071,-1.9542,-1.1439;-5.1211,1.1154,1.8757;-6.2968,-.866,.919;-1.6418,.5146,-2.433;-1.1805,2.1486,-1.1839;-1.2218,3.4369,-.4907;-.3922,3.2413,-1.7558;-.6575,3.5397,.4435;-2.1554,4.0134,-.5423;-.7415,3.6816,-2.6993;.6955,3.2191,-1.6236; 0.2126296 0.1352582 0.1271631 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= 482 482 482 482 482 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1519.86534308840 -1519.86534309 1 1.368751962470e+03 -1.065518731694e+04 4.191614975318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026045014 LenY= 4025808332 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15405 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= 150 IRICut= 375 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 4.14D+02 1.07D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 2.01D+02 3.20D+00. 150 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.99D+00 3.82D-01. 150 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.70D-02 3.10D-02. 150 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 9.05D-05 6.72D-04. 148 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 1.71D-07 3.95D-05. 55 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 2.57D-10 1.41D-06. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 3.56D-13 6.13D-08. 1 vectors produced by pass 8 Test12= 3.90D-14 1.00D-09 XBig12= 5.06D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.522 17.015 375.478 -8.920 6.815 342.229 495.276 -17.064 427.090 19.208 -10.282 386.558 (Enter /opt/g16/l716.exe) PT12428.400S 2026-08-11T22:27:11.000 -19.22620 -19.22502 -19.22445 -19.22403 -19.22338 -19.22311 -19.22297 -19.22263 -10.36105 -10.35944 -10.35908 -10.35892 -10.26347 -10.25725 -10.24661 -10.23516 -10.23476 -10.23444 -10.23403 -10.23397 -10.23363 -10.23350 -10.22607 -10.22484 -10.22473 -10.22424 -3.30937 -3.27805 -2.05328 -2.05011 -2.04672 -2.02534 -2.02422 -2.00590 -1.11109 -1.10539 -1.10343 -1.10273 -1.01809 -1.01252 -1.01108 -1.00974 -0.89522 -0.87486 -0.79683 -0.75994 -0.75522 -0.75271 -0.75154 -0.75063 -0.72170 -0.62485 -0.61881 -0.60732 -0.58515 -0.57519 -0.56397 -0.56017 -0.55209 -0.54383 -0.53351 -0.52221 -0.51199 -0.50587 -0.50219 -0.50028 -0.49679 -0.49345 -0.49088 -0.48378 -0.48062 -0.48003 -0.47785 -0.47320 -0.46942 -0.44395 -0.43548 -0.42731 -0.41518 -0.41390 -0.41308 -0.41242 -0.40775 -0.39582 -0.39469 -0.39420 -0.38775 -0.38540 -0.37294 -0.36867 -0.36783 -0.36441 -0.35374 -0.34942 -0.34000 -0.33826 -0.33628 -0.33359 -0.33075 -0.32992 -0.32306 -0.31706 -0.31618 -0.31095 -0.30843 -0.28769 -0.28094 -0.27933 -0.27346 -0.26591 -0.23755 -0.23024 -0.22767 -0.22582 -0.07362 -0.04501 -0.03631 -0.02039 -0.00085 0.01366 0.01546 0.02204 0.02892 0.03639 0.04401 0.05792 0.06484 0.06877 0.08649 0.09422 0.10195 0.10652 0.11776 0.12606 0.13092 0.13205 0.13610 0.14395 0.14648 0.14812 0.15032 0.15198 0.15578 0.15950 0.16130 0.16177 0.16682 0.17363 0.17712 0.17955 0.18197 0.18983 0.19550 0.20055 0.21059 0.22379 0.23000 0.23214 0.23897 0.24153 0.24545 0.24847 0.26328 0.27984 0.30011 0.30128 0.30626 0.32457 0.32770 0.33427 0.34921 0.35188 0.36445 0.37715 0.38369 0.38807 0.39153 0.39596 0.39867 0.41627 0.41936 0.42121 0.42425 0.42976 0.43552 0.44465 0.45206 0.45470 0.45921 0.47259 0.47817 0.47952 0.48400 0.49329 0.49795 0.50299 0.50443 0.51075 0.52130 0.52542 0.53608 0.54053 0.54186 0.54530 0.55159 0.55752 0.56197 0.56411 0.56851 0.57102 0.57131 0.57532 0.58125 0.59638 0.60870 0.61020 0.61853 0.62083 0.62664 0.63132 0.63346 0.64102 0.64439 0.65548 0.65957 0.66297 0.66846 0.67447 0.68114 0.68482 0.69395 0.69989 0.70436 0.71107 0.71209 0.71328 0.72052 0.72239 0.72416 0.72664 0.72971 0.73224 0.73462 0.73713 0.73873 0.73910 0.74291 0.74514 0.74841 0.75803 0.75944 0.76203 0.76718 0.77253 0.78113 0.78792 0.79043 0.79330 0.79973 0.80468 0.81418 0.81682 0.83052 0.83656 0.84211 0.84582 0.85437 0.85844 0.85935 0.86419 0.89175 0.90421 0.92185 0.92559 0.95001 0.96938 0.98207 1.00052 1.02743 1.04434 1.05483 1.09715 1.10129 1.10644 1.11940 1.12883 1.13605 1.16119 1.16392 1.17261 1.17694 1.18917 1.19840 1.21137 1.22622 1.24778 1.26160 1.26728 1.27469 1.28195 1.30031 1.31132 1.31644 1.33889 1.35193 1.36307 1.38180 1.38819 1.40826 1.42766 1.43923 1.44386 1.45605 1.48197 1.48648 1.49440 1.51294 1.51662 1.52112 1.52705 1.53278 1.54084 1.56808 1.57351 1.59988 1.60556 1.61059 1.61421 1.62316 1.63332 1.64530 1.65650 1.66883 1.70476 1.71830 1.74910 1.75933 1.77344 1.78742 1.79403 1.79840 1.80158 1.81159 1.81384 1.82769 1.83641 1.84044 1.84839 1.85543 1.87347 1.88332 1.89848 1.92276 1.93697 1.94509 1.96825 1.97730 1.99211 2.01545 2.02057 2.02967 2.03491 2.04131 2.07357 2.08200 2.08732 2.09532 2.10914 2.11685 2.11987 2.14168 2.14529 2.15179 2.16386 2.16485 2.18751 2.19619 2.20285 2.22100 2.22393 2.23450 2.24665 2.26672 2.27564 2.28222 2.29201 2.30154 2.30687 2.31657 2.33804 2.34085 2.38627 2.41949 2.43907 2.44166 2.44329 2.46770 2.46942 2.47601 2.49221 2.52232 2.53393 2.61108 2.61486 2.62397 2.62968 2.63043 2.63420 2.65354 2.67077 2.68033 2.69196 2.70293 2.72037 2.74839 2.75482 2.77751 2.77830 2.78155 2.79097 2.79615 2.82611 2.83865 2.84150 2.87175 2.93934 2.96288 2.96380 2.96898 2.97118 2.97741 3.03100 3.08334 3.08717 3.09536 3.11099 3.19007 3.19959 3.20168 3.20331 3.22381 3.37565 3.38059 3.38390 3.40215 3.41154 3.58000 3.58167 3.58372 3.58990 3.66129 3.66716 3.67304 3.68248 48.70288 48.91930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Rh 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 C C C H H H H 0.038698 -0.073887 -0.365331 0.346396 -0.376105 0.601671 -0.374284 0.353402 -0.373038 -0.373655 0.349015 -0.359515 -0.375976 0.353201 -0.368368 -0.352420 0.177441 0.170274 0.157888 -0.355490 0.178479 0.166264 0.160485 -0.351067 0.165606 0.179998 0.161373 -0.353498 0.180354 0.164358 0.161603 0.100356 -0.154093 -0.123256 -0.121326 0.110347 -0.120263 0.128485 -0.109547 0.117695 0.115561 0.120103 0.177539 -0.063148 -0.259624 -0.248168 0.191088 0.165497 0.166959 0.191923 -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 20 24 28 32 33 34 35 37 39 44 45 46 Rh 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 C C 0.038698 0.103652 -0.365331 0.346396 -0.376105 0.601671 -0.374284 0.353402 -0.373038 -0.373655 0.349015 -0.359515 -0.375976 0.353201 -0.368368 0.153183 0.149738 0.155911 0.152817 0.100356 -0.043746 0.005230 -0.003632 -0.004702 0.010556 -0.063148 0.096961 0.110714 0.00000 -7.29710182e-01 6.59788538e-01 -2.61774609e-01 4.44522321e+02 1.70149884e+01 3.75478353e+02 -8.91995798e+00 6.81521048e+00 3.42229315e+02 -0.0003 -0.0002 0.0004 7.3782 14.3852 17.5837 23.2875 40.7916 45.0063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6123 40.4834 44.9957 48.8766 53.6577 58.7986 61.3729 63.7040 65.5181 71.6097 77.3605 82.2572 102.0362 126.2623 128.6334 131.7266 148.4288 152.2498 158.1279 185.5890 191.6996 205.5632 222.4357 226.5599 241.1196 246.0527 250.8113 253.8934 255.0488 295.2969 301.4234 304.1944 317.4059 324.7102 332.6952 335.9330 350.3191 382.2733 390.1062 391.7865 408.7663 421.6435 547.6226 592.9645 596.2677 603.8142 610.3939 619.7998 620.5942 628.1796 631.2029 634.5762 635.5370 716.3832 720.5826 721.7571 740.9107 746.6500 748.4151 784.1418 800.8014 859.0935 862.4801 865.3587 949.0854 980.0552 988.3320 990.6433 999.3389 1003.2936 1004.0258 1018.0171 1027.6451 1029.5032 1040.4407 1040.4926 1041.2618 1042.5480 1052.4235 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