Gaussian 16 GINC-A3 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 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:-.1317,.2532,-.1308;-1.9223,1.016,-.4292;-.854,-1.2172,1.0987;-.06,-2.0574,1.6216;1.1867,-2.089,1.4668;2.1117,-.6813,.2842;2.2454,.5932,1.8912;1.2882,1.36,2.1572;.1991,1.4406,1.5091;1.8253,-1.8899,-1.3503;.7481,-1.8188,-1.9894;-.213,-1.0285,-1.7353;2.8378,.8069,-.9355;2.0442,1.6157,-1.4795;.7846,1.6309,-1.3402;.54,-2.762,-3.1385;-.1079,-3.5904,-2.7993;.0265,-2.2509,-3.9681;1.4991,-3.1792,-3.479;-.6847,-3.0774,2.53;-.8714,-2.6064,3.512;-1.6546,-3.408,2.1261;-.0128,-3.9366,2.6723;1.4048,2.2471,3.3629;.9729,3.2389,3.1551;.8284,1.7947,4.1899;2.4552,2.3435,3.6746;2.6206,2.6433,-2.4115;2.5598,2.2537,-3.4438;2.0398,3.5776,-2.366;3.6776,2.8343,-2.1731;-3.1178,.2059,-.2819;-3.1866,-1.0766,-.8662;-4.2248,.6714,.4633;-4.3471,-1.8346,-.7616;-2.3269,-1.4432,-1.4306;-5.3483,-.1304,.632;-4.1824,1.6475,.9475;-5.4234,-1.3739,.0009;-4.4048,-2.8079,-1.2581;-6.1814,.2266,1.2446;-6.3217,-1.9896,.1094;-2.5408,2.3843,-1.8836;-2.1187,2.4028,-.8653;-2.7038,3.5275,-.0219;-1.2853,3.5845,-.5025;-2.8627,3.3433,1.0457;-3.4658,4.1553,-.5003;-1.0277,4.2886,-1.3014;-.4994,3.4118,.2423; g16 Output=Shaw_cpp_TS_sm.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 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 10 11 11 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 43 44 44 45 45 45 46 46 2 3 6 9 12 15 32 44 4 5 20 6 7 10 13 8 9 24 11 12 16 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 44 45 46 46 47 48 49 50 1.969 2.0483 2.4654 2.0515 2.0552 2.0494 1.4517 1.467 1.2688 1.2568 1.5019 2.058 2.0553 2.0529 2.0566 1.255 1.27 1.5014 1.2545 1.2701 1.5011 1.257 1.2673 1.5022 1.1051 1.1014 1.0999 1.105 1.1014 1.1 1.1015 1.1049 1.0999 1.1051 1.101 1.1003 1.411 1.4133 1.39 1.0917 1.3906 1.0904 1.3973 1.0941 1.3964 1.0941 1.0944 1.1025 1.5227 1.4908 1.4987 1.0949 1.0972 1.0956 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 2 2 3 3 3 6 6 6 9 12 1 1 32 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 2 2 2 43 43 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 44 44 44 44 44 45 45 45 45 45 46 46 46 46 46 3 9 12 15 6 9 12 9 12 15 15 15 32 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 43 45 46 45 46 47 48 47 48 48 49 50 49 50 50 92.7708 92.4933 95.0089 93.2542 87.0028 89.5693 90.4003 86.4516 86.0475 86.9813 90.6076 88.6364 121.1576 122.2095 116.5801 120.1377 125.9261 116.021 118.0361 119.96 86.967 87.4671 87.8318 86.9704 90.2401 89.5471 89.5409 90.1748 119.6691 125.7819 118.1656 116.0359 120.6298 119.4757 125.672 118.2562 116.0549 120.9514 119.9583 125.9887 117.8021 116.189 120.0774 108.4991 110.467 110.7562 107.7978 108.7779 110.456 108.559 110.3865 110.7722 107.7606 108.7294 110.5447 110.4909 108.5848 110.7058 107.7703 110.4228 108.7821 108.4975 110.6348 110.6672 107.9871 108.442 110.5216 120.3554 120.9769 118.6599 120.3396 118.7467 120.8751 120.4522 119.9029 119.5885 120.2905 119.6662 120.0236 120.1407 119.6687 120.1787 119.9213 120.0528 120.0246 108.0602 125.8037 127.0252 112.1385 116.8777 118.1367 116.6122 117.1628 119.7157 114.8741 117.6122 116.1774 118.7426 117.0316 115.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 2 3 9 5 7 2 3 9 5 7 1 1 1 6 6 1 1 1 6 6 6 15 12 13 10 6 15 12 13 10 3 2 2 1 1 3 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.025 187.5021 173.9374 175.299 181.0554 180.4401 179.6656 180.0489 179.964 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3 3 9 9 12 12 15 15 2 6 9 12 3 3 3 3 9 9 9 9 12 12 12 12 15 15 15 15 2 3 6 15 2 3 6 15 2 6 9 12 1 1 44 44 1 1 1 32 32 32 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 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 43 43 2 2 43 43 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 1 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 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 44 44 44 44 45 45 45 45 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 15 15 15 15 32 32 32 32 44 44 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 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 45 45 46 46 46 46 46 46 46 46 32 44 32 44 32 44 32 44 4 4 4 4 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 8 8 8 8 11 11 11 11 14 14 14 14 33 34 33 34 43 45 46 43 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 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 47 48 49 50 49 50 49 50 49 50 -24.639 158.0955 -114.3281 68.4064 66.0063 -111.2592 154.9209 -22.3446 -179.6055 -0.6608 -87.1301 85.3602 0.5771 -89.7979 90.2381 -179.4719 90.331 -0.044 179.992 -89.718 -90.032 179.5931 -0.3709 89.9191 -178.8721 90.753 -89.211 1.079 179.7164 86.9616 -0.0621 -86.9997 -178.5813 -85.7647 1.2032 88.2708 177.84 -1.1064 85.308 -87.2194 -46.6858 132.2879 130.7272 -50.2991 113.1631 -110.4559 -34.1413 -64.2204 72.1606 148.4752 0.2929 178.7587 0.4366 -178.0014 -79.0823 38.8252 161.6027 99.5102 -142.5823 -19.8048 -0.725 86.7258 -88.5778 0.1681 -86.7852 87.1559 -0.3077 86.6742 -87.2693 -1.4849 -88.9727 86.3347 -0.2791 178.1753 0.2255 -178.258 141.2443 -100.7606 18.5953 -40.1512 77.8439 -162.8002 1.4066 -177.0323 -1.8991 176.5704 100.6478 -141.389 -18.6797 -77.9407 40.0225 162.7319 1.0995 -177.1999 0.2642 178.5878 94.3861 -147.3244 -24.4769 -84.0805 34.209 157.0565 -177.9295 -0.1684 3.0732 -179.1656 -177.9993 -0.7433 0.9915 178.2475 -4.4449 177.1694 177.8422 -0.5435 -3.6993 177.5562 179.0361 0.2916 1.7206 -177.8566 -179.8995 0.5233 2.3555 -178.0672 -178.9065 0.6708 9.5083 -133.7609 144.4299 1.1607 136.5705 -6.1082 -8.2766 -150.9553 -144.319 1.5496 2.5276 148.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3542.1102969037 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 45 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00019 0.00040 0.00195 0.00430 0.00686 0.00729 0.00885 0.01248 0.01654 0.01671 0.01772 0.01837 0.01890 0.02022 0.02080 0.02105 0.02115 0.02138 0.02158 0.02163 0.02179 0.02201 0.02290 0.02407 0.02481 0.02765 0.02961 0.03023 0.03074 0.03266 0.03441 0.03556 0.03659 0.03957 0.05366 0.05898 0.06622 0.07036 0.07226 0.07239 0.07252 0.07442 0.07525 0.07609 0.07674 0.08096 0.08992 0.09393 0.09683 0.10285 0.10642 0.11016 0.12804 0.14020 0.14580 0.15041 0.15406 0.15673 0.15752 0.15821 0.15870 0.15942 0.15974 0.15985 0.15992 0.15998 0.16000 0.16001 0.16002 0.16004 0.16011 0.16021 0.16048 0.16113 0.16151 0.16198 0.16240 0.16404 0.17249 0.17634 0.17693 0.18807 0.19044 0.20172 0.21921 0.22072 0.23342 0.24077 0.24152 0.24249 0.24391 0.24419 0.24699 0.24937 0.25013 0.26196 0.27412 0.29309 0.31425 0.32119 0.32168 0.32238 0.32261 0.33082 0.33105 0.33135 0.33138 0.33430 0.33478 0.33533 0.33551 0.33589 0.33652 0.33660 0.33692 0.33787 0.33841 0.34162 0.34220 0.34309 0.34341 0.34347 0.34454 0.34793 0.35047 0.36929 0.39485 0.41270 0.44338 0.45219 0.46237 0.47462 0.52044 0.58136 0.64702 0.69337 0.69446 0.70061 0.74841 0.77186 0.77507 0.78655 0.88247 1 2 0.00029862 0.00000010 0.00000009 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.80933 3.86675 4.65655 3.87259 3.88984 3.88578 2.75548 2.73319 2.39703 2.37496 2.83799 3.88689 3.88318 3.87401 3.87883 2.37143 2.39883 2.83760 2.37185 2.39830 2.83693 2.37543 2.39590 2.83859 2.08839 2.08135 2.07862 2.08824 2.08114 2.07897 2.08403 2.08636 2.07784 2.08825 2.08130 2.07887 2.66950 2.67801 2.62749 2.05808 2.62393 2.06401 2.63758 2.06754 2.64127 2.06754 2.06829 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2.52109 -0.67277 3.13732 -0.00698 -1.51440 1.48923 0.00879 -1.56757 1.57630 -3.13672 1.56260 -0.01376 3.13011 -1.58291 -1.59991 3.10692 -0.03240 1.53776 -3.11722 1.58961 -1.54971 0.02045 -3.13956 1.54099 0.02223 -1.48400 -3.07358 -1.46706 0.04786 1.56003 3.12638 -0.01282 1.49169 -1.51436 -0.45752 2.63918 2.73205 -0.45443 2.71146 -1.23824 -0.07770 -0.47952 1.85397 3.01451 -0.00235 3.11273 0.01345 -3.10116 -1.41328 0.64673 2.79042 1.70397 -2.51921 -0.37552 -0.01416 1.51436 -1.55098 0.01089 -1.50773 1.53933 0.03024 1.54919 -1.49814 -0.03631 -1.56517 1.50035 0.00359 3.13488 -0.02117 3.13048 2.24261 -1.98922 0.11633 -0.90828 1.14308 -3.03456 -0.00131 -3.11458 -0.04005 3.07373 1.75743 -2.46813 -0.32589 -1.35853 0.69910 2.84134 0.03859 -3.07743 -0.01294 3.10346 1.72040 -2.50240 -0.35907 -1.39811 0.66227 2.80560 3.12702 -0.05169 0.02911 3.13359 -3.09284 0.00130 0.00562 3.09975 -0.03950 3.11545 3.13972 0.01148 -0.03000 3.11421 -3.12452 0.01969 0.01460 -3.11984 -3.14041 0.00834 0.01991 -3.12884 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-0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00000 0.00004 -0.00003 0.00005 -0.00003 -0.00007 -0.00004 -0.00000 -0.00007 0.00007 0.00002 0.00002 -0.00008 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00007 -0.00006 0.00003 -0.00002 0.00007 0.00009 0.00000 -0.00011 0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00001 -0.00002 -0.00000 0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00002 0.00002 -0.00007 0.00004 0.00005 -0.00007 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00000 -0.00005 0.00004 0.00000 -0.00007 0.00013 -0.00006 0.00003 -0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00016 0.00011 0.00001 -0.00008 -0.00006 0.00005 -0.00004 0.00006 0.00000 -0.00001 0.00007 0.00002 -0.00003 -0.00004 0.00010 0.00002 0.00004 0.00001 0.00001 0.00005 0.00004 0.00009 -0.00003 -0.00009 0.00030 0.00026 0.00033 0.00028 0.00024 0.00019 0.00026 0.00021 0.00036 0.00032 0.00036 0.00032 -0.00028 -0.00036 -0.00027 -0.00025 -0.00030 -0.00039 -0.00030 -0.00027 -0.00020 -0.00029 -0.00020 -0.00017 -0.00023 -0.00031 -0.00022 -0.00020 0.00069 0.00065 0.00059 0.00067 0.00008 0.00013 0.00019 0.00011 0.00014 0.00019 0.00014 0.00018 -0.00011 0.00007 -0.00006 0.00012 -0.00022 -0.00035 -0.00039 -0.00026 -0.00040 -0.00044 -0.00014 -0.00052 -0.00020 0.00018 -0.00066 -0.00062 -0.00054 -0.00100 -0.00096 -0.00088 0.00034 0.00037 0.00036 0.00035 0.00041 0.00042 0.00029 0.00023 0.00022 0.00029 0.00026 0.00027 0.00002 -0.00061 -0.00052 0.00010 0.00029 0.00026 0.00018 -0.00027 -0.00031 -0.00038 -0.00024 0.00002 -0.00001 -0.00027 -0.00034 -0.00032 -0.00031 -0.00010 -0.00008 -0.00007 -0.00024 0.00008 -0.00001 -0.00033 0.00045 0.00040 0.00038 0.00074 0.00069 0.00067 0.00005 0.00026 -0.00014 0.00008 -0.00009 -0.00021 0.00008 -0.00004 0.00010 0.00011 -0.00012 -0.00010 0.00000 -0.00004 0.00013 0.00008 -0.00001 -0.00005 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00004 0.00024 0.00025 0.00013 0.00013 0.00023 0.00020 0.00003 0.00001 -0.00008 -0.00016 -0.00003 -0.00012 3.80935 3.86677 4.65659 3.87266 3.88981 3.88579 2.75551 2.73321 2.39705 2.37493 2.83799 3.88691 3.88317 3.87403 3.87881 2.37144 2.39883 2.83761 2.37183 2.39831 2.83693 2.37544 2.39590 2.83860 2.08840 2.08134 2.07861 2.08825 2.08113 2.07897 2.08402 2.08636 2.07782 2.08826 2.08130 2.07886 2.66953 2.67804 2.62750 2.05808 2.62392 2.06399 2.63756 2.06754 2.64127 2.06754 2.06829 2.07174 2.94273 2.85555 2.78198 2.06557 2.06976 2.07044 2.06199 1.60386 1.63208 1.64692 1.65359 1.51762 1.55042 1.60462 1.50640 1.49817 1.50815 1.59928 1.51303 2.11438 2.15950 2.00823 2.09891 2.19648 2.02596 2.06044 2.09291 1.51875 1.52877 1.53659 1.52841 1.57425 1.56573 1.56726 1.56874 2.08599 2.19383 2.06769 2.02161 2.10950 2.08343 2.19312 2.06298 2.02677 2.11214 2.08755 2.19761 2.05705 2.02826 2.10235 1.89394 1.92733 1.93417 1.88063 1.89837 1.92804 1.89434 1.92793 1.93305 1.88213 1.89550 1.92951 1.91536 1.90475 1.93569 1.87583 1.92114 1.91001 1.89390 1.93046 1.93255 1.88137 1.89612 1.92805 2.12420 2.10355 2.05461 2.11096 2.07375 2.09789 2.11367 2.09150 2.07706 2.09926 2.08804 2.09581 2.09550 2.09047 2.09721 2.09154 2.09707 2.09456 2.02619 2.00670 2.19329 1.95699 2.01351 2.02456 1.98449 2.05075 2.10524 2.03281 1.99715 2.03545 2.06681 2.05274 2.02633 3.12148 3.25745 3.27901 3.04715 3.06536 3.14435 3.15693 3.12353 3.14549 3.13923 -0.60491 2.48436 -2.15731 0.93196 1.00234 -2.19156 2.52135 -0.67256 3.13769 -0.00666 -1.51404 1.48956 0.00852 -1.56793 1.57603 -3.13697 1.56230 -0.01415 3.12981 -1.58319 -1.60011 3.10663 -0.03260 1.53759 -3.11744 1.58929 -1.54994 0.02025 -3.13887 1.54164 0.02282 -1.48333 -3.07349 -1.46694 0.04805 1.56014 3.12651 -0.01263 1.49183 -1.51417 -0.45763 2.63925 2.73199 -0.45431 2.71124 -1.23859 -0.07809 -0.47978 1.85358 3.01408 -0.00249 3.11222 0.01325 -3.10099 -1.41394 0.64612 2.78988 1.70296 -2.52017 -0.37640 -0.01381 1.51472 -1.55062 0.01123 -1.50732 1.53975 0.03054 1.54943 -1.49792 -0.03602 -1.56491 1.50062 0.00361 3.13427 -0.02169 3.13058 2.24290 -1.98896 0.11651 -0.90855 1.14277 -3.03494 -0.00156 -3.11456 -0.04006 3.07347 1.75709 -2.46845 -0.32620 -1.35863 0.69902 2.84126 0.03835 -3.07735 -0.01295 3.10313 1.72085 -2.50201 -0.35869 -1.39737 0.66296 2.80627 3.12706 -0.05143 0.02897 3.13367 -3.09293 0.00109 0.00570 3.09971 -0.03940 3.11556 3.13960 0.01138 -0.02999 3.11417 -3.12439 0.01977 0.01459 -3.11988 -3.14043 0.00828 0.01987 -3.12884 -3.12431 0.01017 0.16850 -2.25908 2.53328 0.10570 2.62115 0.17435 -0.17041 -2.61722 -2.61552 -0.03329 0.05717 2.63940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.001650 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.011363e-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 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 10 11 11 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 43 44 44 45 45 45 46 46 2 3 6 9 12 15 32 44 4 5 20 6 7 10 13 8 9 24 11 12 16 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 44 45 46 46 47 48 49 50 2.0158 2.0462 2.4641 2.0493 2.0584 2.0563 1.4581 1.4463 1.2685 1.2568 1.5018 2.0569 2.0549 2.05 2.0526 1.2549 1.2694 1.5016 1.2551 1.2691 1.5012 1.257 1.2679 1.5021 1.1051 1.1014 1.1 1.105 1.1013 1.1001 1.1028 1.1041 1.0995 1.1051 1.1014 1.1001 1.4126 1.4171 1.3904 1.0891 1.3885 1.0922 1.3957 1.0941 1.3977 1.0941 1.0945 1.0963 1.5572 1.5111 1.4721 1.0931 1.0953 1.0956 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 2 2 3 3 3 6 6 6 9 12 1 1 32 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 2 2 2 43 43 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 44 44 44 44 44 45 45 45 45 45 46 46 46 46 46 3 9 12 15 6 9 12 9 12 15 15 15 32 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 43 45 46 45 46 47 48 47 48 48 49 50 49 50 50 91.8918 93.5117 94.3593 94.7453 86.9503 88.8341 91.9416 86.3127 85.8389 86.4148 91.6279 86.6893 121.1437 123.7347 115.0601 120.262 125.849 116.0788 118.0555 119.911 87.0212 87.5907 88.0411 87.5671 90.1929 89.7099 89.804 89.8807 119.5192 125.6975 118.4695 115.8306 120.8644 119.3713 125.6565 118.1994 116.1258 121.0167 119.6119 125.9128 117.8612 116.2111 120.4517 108.5138 110.4273 110.8206 107.7517 108.77 110.4679 108.5399 110.4586 110.7567 107.8367 108.6086 110.5505 109.7388 109.1382 110.9062 107.478 110.0703 109.4374 108.5102 110.6089 110.7269 107.7972 108.6371 110.4693 121.7113 120.5172 117.7237 120.947 118.8185 120.2001 121.1027 119.8346 119.0079 120.2786 119.6345 120.0825 120.0633 119.7741 120.1624 119.8366 120.1534 120.0087 116.0903 114.9846 125.6601 112.1268 115.37 116.0017 113.7001 117.5014 120.6178 116.4711 114.4289 116.6182 118.4179 117.615 116.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 A104 A105 A106 A107 A108 A109 2 3 9 5 7 2 3 9 5 1 1 1 6 6 1 1 1 6 6 15 12 13 10 6 15 12 13 3 2 2 1 1 3 2 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.8421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.6371 187.871 174.5883 175.6318 180.1553 180.876 178.9599 180.2249 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 3 9 9 12 12 15 15 2 6 9 12 3 3 3 3 9 9 9 9 12 12 12 12 15 15 15 15 2 3 6 15 2 3 6 15 2 6 9 12 1 1 44 44 1 1 1 32 32 32 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 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 43 43 2 2 43 43 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 1 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 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 44 44 44 44 45 45 45 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 15 15 15 15 32 32 32 32 44 44 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 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 45 45 46 46 46 46 46 46 46 32 44 32 44 32 44 32 44 4 4 4 4 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 8 8 8 8 11 11 11 11 14 14 14 14 33 34 33 34 43 45 46 43 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 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 47 48 49 50 49 50 49 50 49 -34.6763 142.3289 -123.6237 53.3815 57.4164 -125.5784 144.4477 -38.547 179.7554 -0.3999 -86.7689 85.3269 0.5039 -89.8149 90.3152 -179.721 89.5306 -0.7882 179.342 -90.6942 -91.6679 178.0133 -1.8566 88.1072 -178.6035 91.0778 -88.7921 1.1717 -179.8835 88.2923 1.2737 -85.027 -176.1031 -84.0565 2.7424 89.3833 179.1281 -0.7343 85.4675 -86.7662 -26.2142 151.2138 156.5349 -26.0371 155.355 -70.9457 -4.4516 -27.4744 106.2249 172.719 -0.1347 178.3466 0.7707 -177.6836 -80.975 37.0551 159.8792 97.6301 -144.3398 -21.5157 -0.8112 86.7662 -88.8647 0.6237 -86.3867 88.1969 1.7329 88.7622 -85.8369 -2.0807 -89.6775 85.9637 0.2056 179.6154 -1.2132 179.3632 128.492 -113.974 6.6652 -52.0405 65.4936 -173.8673 -0.0753 -178.4521 -2.2947 176.112 100.6933 -141.4135 -18.6722 -77.8379 40.0553 162.7967 2.2113 -176.3238 -0.7413 177.8152 98.5715 -143.3772 -20.5731 -80.1061 37.9452 160.7493 179.1648 -2.9615 1.6678 179.5415 -177.2064 0.0745 0.3219 177.6028 -2.2631 178.5021 179.8924 0.6576 -1.7186 178.4313 -179.0216 1.1284 0.8363 -178.7534 -179.9322 0.478 1.1406 -179.2691 -179.0099 0.5804 9.6403 -129.4499 145.1388 6.0486 150.1681 9.978 -9.7658 -149.9559 -149.8535 -1.8979 3.2775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0667792200 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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2.214214 1.095627 3.118611 2.552043 0.000000 2.995801 2.856271 4.711107 5.634813 5.788658 4.604840 4.233345 3.446773 2.605343 5.631775 5.415585 4.487667 3.993053 3.071728 2.198568 6.671783 7.258541 6.589627 7.363824 6.930974 7.006985 7.203293 7.768991 4.105533 3.616611 4.672407 4.956563 3.648992 4.324685 3.143753 4.439776 4.281301 5.320345 4.968260 6.630526 5.272760 6.352074 4.638921 7.075039 7.467647 7.021923 8.164047 3.115390 2.225243 2.201598 1.091177 2.482875 3.138648 1.855553 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:-.0446,.2431,-.1376;-1.8363,1.0994,-.4844;-.8172,-.9297,1.3506;-.0716,-1.7443,1.9746;1.1552,-1.9244,1.7698;2.1261,-.8266,.3266;2.4743,.6708,1.6902;1.6034,1.5557,1.8726;.4821,1.6244,1.2816;1.643,-2.2504,-1.0668;.5571,-2.1588,-1.6896;-.3067,-1.2413,-1.5394;2.9231,.348,-1.1561;2.1751,1.1232,-1.8039;.9342,1.2948,-1.6087;.2135,-3.2348,-2.6785;-.5055,-3.9286,-2.2065;-.2725,-2.8001,-3.5661;1.1115,-3.7995,-2.9696;-.727,-2.5301,3.0738;-.7781,-1.8956,3.9771;-1.757,-2.8001,2.7926;-.1425,-3.4315,3.3107;1.8787,2.6339,2.8809;1.7139,3.6233,2.4226;1.1681,2.5346,3.72;2.9075,2.5612,3.2621;2.7827,1.9021,-2.9354;2.5548,1.3805,-3.8826;2.3429,2.9103,-2.9922;3.8752,1.9647,-2.8226;-3.0738,.3403,-.349;-3.1063,-1.0624,-.5134;-4.2814,.9903,.0082;-4.2922,-1.7726,-.3637;-2.19,-1.5793,-.7952;-5.4543,.2715,.1967;-4.2871,2.0685,.1826;-5.4669,-1.1122,-.0004;-4.2977,-2.8555,-.52;-6.3683,.7923,.4973;-6.3948,-1.6762,.1368;-2.9168,2.7511,-1.3749;-2.0078,2.4964,-.8174;-1.7396,3.4891,.3521;-.9089,3.5327,-.8625;-1.2942,3.0591,1.253;-2.5434,4.2172,.5046;-1.0785,4.3419,-1.5814;.115,3.163,-.7886; 0.2059307 0.1350512 0.1208613 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= 483 482 483 483 483 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 -2.86189192e+00 9.93689157e-01 -3.39497881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 -0.000437575 0.000682363 0.000217611 -0.000228404 0.000227257 -0.000389285 -0.000053192 0.000159150 0.000114848 -0.000074222 0.000058548 0.000014799 -0.000194251 0.000098062 -0.000099896 -0.000617041 0.000326016 -0.000181077 -0.000048543 -0.000059867 0.000033402 -0.000051577 0.000068761 -0.000000349 -0.000038206 0.000161771 -0.000059105 0.000017616 0.000102651 -0.000029825 -0.000075317 0.000016029 -0.000006206 -0.000081041 0.000043515 0.000038708 0.000194517 -0.000007759 0.000040162 -0.000008918 0.000008985 -0.000062590 -0.000059528 -0.000051779 -0.000108860 -0.000034457 0.000083644 -0.000014507 -0.000005683 0.000003787 0.000006040 -0.000006073 0.000006370 -0.000000465 -0.000003597 -0.000004524 0.000002081 -0.000072230 0.000046824 -0.000055478 -0.000011218 -0.000004328 -0.000004066 -0.000003300 -0.000000418 -0.000012086 -0.000015276 -0.000005205 0.000007661 -0.000055077 0.000090708 -0.000035669 0.000014887 0.000004973 -0.000014402 -0.000009884 0.000017884 0.000003510 -0.000004356 -0.000006941 0.000005327 -0.000022889 0.000013543 -0.000024955 -0.000008335 0.000007579 -0.000005786 -0.000002520 0.000000166 0.000002203 0.000006584 -0.000009682 -0.000004176 -0.000084245 -0.000155267 -0.000356567 0.000193040 -0.000451984 0.000542496 -0.000380665 0.000124664 -0.001083247 0.000413705 -0.000600649 0.000716924 0.000099056 -0.000094129 -0.000004834 -0.000273331 0.000169375 -0.000902987 0.000024090 0.000152400 -0.000112012 0.000093518 -0.000280914 0.000054361 0.000026368 -0.000103446 0.000057618 -0.000072507 0.000047791 -0.000038948 0.000018223 -0.000011209 0.000020328 -0.000407038 -0.000002353 -0.000347849 -0.000405604 -0.000061010 0.000392854 0.000787883 0.000305318 0.002756304 0.002069627 -0.000583149 -0.000655086 0.000228289 -0.000100300 0.000122030 0.000916350 -0.000704394 0.000695168 -0.000120152 0.000004597 -0.000093031 -0.001137502 0.000266576 -0.001141089 0.002756304 0.000403977 (Enter /opt/g16/l716.exe) Closed 1 1 1 -1519.83064074167 -1519.83066073200 -0.000019990322 -1519.83066103316 -0.000000301166 -1519.83066103775 -0.000000004592 -1519.83066105054 -0.000000012782 -1519.83066105306 -0.000000002527 -1519.83066105327 -0.000000000211 -1519.83066105331 -0.000000000037 -1519.83066105336 -0.000000000045 -1519.83066105337 -0.000000000016 -1519.83066105 10 1.368755872004e+03 -1.060729738898e+04 4.168185889870e+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) PT78826S 2026-08-11T21:59:56.000 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 0.137904 0.080075 -0.371807 0.345152 -0.373662 0.471830 -0.369030 0.346602 -0.379811 -0.368257 0.349733 -0.383681 -0.375399 0.343104 -0.369461 -0.355308 0.177868 0.164833 0.159636 -0.353287 0.176685 0.164023 0.157026 -0.354115 0.164445 0.178227 0.159037 -0.354675 0.177218 0.161589 0.158375 0.029573 -0.106927 -0.121435 -0.119006 0.166055 -0.111821 0.129365 -0.088682 0.124218 0.126085 0.131061 0.201991 -0.236501 -0.255717 -0.231711 0.186046 0.161955 0.152324 0.198258 -0.00000 -19.22208 -19.22194 -19.21998 -19.21854 -19.21824 -19.21815 -19.21596 -19.21588 -10.35658 -10.35654 -10.35437 -10.35413 -10.28708 -10.25464 -10.25287 -10.24962 -10.24945 -10.24926 -10.24293 -10.24231 -10.24041 -10.23481 -10.22365 -10.22353 -10.22235 -10.22235 -3.31469 -3.24591 -2.05919 -2.05259 -2.04950 -1.99723 -1.99626 -1.97028 -1.10527 -1.09989 -1.09790 -1.09701 -1.01355 -1.00757 -1.00740 -1.00496 -0.90147 -0.88229 -0.79974 -0.76986 -0.75189 -0.74910 -0.74895 -0.74727 -0.70948 -0.63260 -0.61841 -0.61212 -0.58281 -0.57064 -0.56554 -0.56061 -0.55658 -0.54068 -0.53588 -0.52696 -0.50576 -0.50291 -0.50165 -0.49723 -0.49205 -0.49125 -0.48838 -0.48294 -0.47889 -0.47748 -0.47518 -0.46970 -0.46625 -0.44796 -0.43852 -0.42450 -0.41299 -0.41147 -0.41124 -0.41017 -0.40486 -0.39786 -0.39319 -0.39196 -0.38605 -0.38285 -0.37969 -0.37297 -0.37061 -0.36096 -0.35854 -0.35193 -0.34830 -0.33610 -0.33246 -0.32950 -0.32633 -0.32450 -0.32414 -0.32246 -0.31157 -0.31001 -0.30420 -0.28117 -0.27490 -0.27254 -0.27097 -0.26903 -0.21622 -0.21293 -0.21217 -0.20967 -0.09702 -0.04709 -0.03688 -0.00930 -0.00410 0.01417 0.01836 0.02119 0.02570 0.03227 0.04103 0.05835 0.06768 0.07031 0.07816 0.08754 0.10369 0.10855 0.10961 0.12045 0.12456 0.13406 0.14175 0.14296 0.14733 0.14883 0.15079 0.15332 0.15483 0.15772 0.15825 0.16402 0.16788 0.17087 0.17296 0.17566 0.18331 0.18517 0.19606 0.20117 0.21490 0.22285 0.23281 0.23633 0.23939 0.24346 0.25092 0.25748 0.26570 0.26617 0.27866 0.29594 0.29839 0.31796 0.32354 0.32617 0.34077 0.35083 0.36121 0.38333 0.38504 0.39062 0.39424 0.39772 0.41048 0.41425 0.41963 0.42544 0.42693 0.43317 0.44074 0.44538 0.45532 0.46123 0.46828 0.47314 0.47756 0.48255 0.48598 0.49084 0.49503 0.49997 0.50431 0.50825 0.51287 0.51712 0.53232 0.53790 0.54506 0.54862 0.55559 0.55906 0.56140 0.56492 0.57085 0.57386 0.57869 0.58235 0.58972 0.58978 0.60322 0.61069 0.62014 0.62532 0.62731 0.63439 0.63560 0.63594 0.64229 0.65170 0.65945 0.66242 0.66820 0.66944 0.67284 0.67566 0.68263 0.69302 0.69678 0.69827 0.70665 0.70862 0.71150 0.71409 0.71735 0.72233 0.72325 0.72651 0.73066 0.73292 0.73481 0.73582 0.73799 0.74063 0.74309 0.74584 0.75123 0.75633 0.75855 0.76422 0.76614 0.76893 0.77340 0.77940 0.79202 0.80619 0.80878 0.81324 0.82461 0.83543 0.84924 0.85366 0.85516 0.86302 0.86516 0.87890 0.89280 0.90027 0.91445 0.91932 0.93853 0.95137 0.96952 0.99185 1.00627 1.02631 1.03531 1.08659 1.09912 1.10439 1.11052 1.12958 1.14200 1.16550 1.16996 1.18057 1.18436 1.19269 1.19644 1.21156 1.21886 1.24456 1.24851 1.26512 1.27430 1.29686 1.30592 1.31940 1.33200 1.34132 1.36488 1.37119 1.37234 1.39569 1.40970 1.42172 1.43616 1.44762 1.46235 1.48333 1.48974 1.49420 1.50687 1.50786 1.51800 1.52838 1.53290 1.54218 1.56647 1.58234 1.60651 1.61070 1.61433 1.62072 1.62759 1.64976 1.65407 1.66602 1.70664 1.71105 1.71997 1.74941 1.76355 1.78436 1.78748 1.79773 1.80148 1.80955 1.81702 1.82807 1.83432 1.83707 1.84427 1.85143 1.85251 1.86513 1.87006 1.88276 1.89110 1.91406 1.93767 1.95874 1.96241 1.99697 2.00158 2.00599 2.01427 2.03251 2.03832 2.04966 2.07746 2.08600 2.09310 2.10422 2.11407 2.12169 2.12880 2.14459 2.14666 2.15819 2.16303 2.17160 2.18480 2.20562 2.21070 2.22429 2.23328 2.23704 2.26212 2.26578 2.28530 2.28756 2.29198 2.30692 2.31356 2.31867 2.33572 2.36580 2.43129 2.43929 2.44420 2.44714 2.46346 2.47377 2.47760 2.48353 2.53420 2.54116 2.57162 2.61663 2.62160 2.63051 2.63304 2.63687 2.64060 2.65464 2.67173 2.67474 2.68747 2.69955 2.72484 2.73671 2.77670 2.78221 2.78829 2.79229 2.79979 2.83088 2.83420 2.83625 2.84186 2.85613 2.88997 2.93103 2.96460 2.97028 2.97341 2.97868 3.08881 3.09344 3.09623 3.09764 3.12198 3.19825 3.20753 3.20883 3.21087 3.37383 3.37776 3.37977 3.38361 3.41114 3.58101 3.58574 3.58626 3.59269 3.66583 3.67657 3.68092 3.69228 48.73017 48.92445 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 0.113563 0.142061 -0.372634 0.347037 -0.373797 0.466537 -0.368661 0.346899 -0.387513 -0.368513 0.349491 -0.387799 -0.373095 0.340500 -0.380019 -0.354514 0.176669 0.165868 0.158916 -0.353778 0.177314 0.163028 0.157478 -0.355375 0.168323 0.174086 0.157194 -0.351872 0.177514 0.160928 0.157374 0.003111 -0.107353 -0.126590 -0.121967 0.180220 -0.110339 0.132793 -0.079242 0.122383 0.126009 0.132528 0.164483 -0.314020 -0.248659 -0.203047 0.220362 0.175641 0.155793 0.224683 -0.00000 -2.91306435e+00 1.32881058e+00 -1.54619744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4043 3.3775 -0.3930 8.1477 -176.6114 -163.7946 -177.3132 7.0465 -6.0827 3.0849 -4.0383 8.7784 -4.7401 7.0465 -6.0827 3.0849 -26.0071 -10.0069 21.2872 -1.3964 15.8375 4.1011 73.9254 -10.0054 -6.7986 3.4963 -5856.1138 -3621.1638 -2569.6752 -14.9618 -90.9110 -67.3362 12.8636 -43.7223 11.2825 -1564.4730 -1617.2658 -990.9154 -13.6785 18.0421 26.7903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1519.8306611 3.553E-9 1.667E-5 -3.508799,6.6012232,-3.0924242,4.8933402,-4.0869727,3.4349452 C01 [X(C18H22O8Rh2)] -3.0073593 1.1046691 -0.1052854 -0.000011324 -0.000006333 -0.000009531 0.000001958 0.000007864 -0.000006780 -0.000025482 -0.000001555 -0.000009473 0.000034143 -0.000035681 -0.000033044 -0.000022140 0.000016735 0.000002008 0.000002870 -0.000007023 0.000006054 0.000016488 -0.000004991 -0.000005969 0.000007936 0.000076394 -0.000068798 0.000013157 -0.000042540 0.000039631 -0.000030313 -0.000009896 -0.000005261 0.000050620 0.000030344 -0.000033288 -0.000009614 -0.000011746 0.000020334 0.000007649 -0.000004762 -0.000017441 -0.000004479 0.000019496 0.000016806 0.000014721 -0.000024738 0.000001943 -0.000017185 -0.000003994 -0.000000098 -0.000008117 -0.000004217 -0.000008002 -0.000008939 0.000003939 -0.000000907 -0.000009352 0.000002110 -0.000004079 -0.000004573 -0.000002968 -0.000002977 0.000004649 -0.000003394 0.000004378 0.000003399 0.000002050 0.000001731 0.000004321 0.000001366 -0.000001909 -0.000012328 -0.000005050 0.000002127 0.000020186 -0.000016243 0.000003408 0.000011933 -0.000012293 0.000007441 0.000009178 -0.000015624 0.000006715 -0.000001480 -0.000002520 -0.000005735 -0.000002621 0.000001321 -0.000007677 -0.000003492 -0.000004856 -0.000005944 -0.000001613 -0.000002547 -0.000004126 0.000001691 0.000003344 0.000023818 -0.000015995 0.000008891 -0.000023307 -0.000019521 -0.000007943 0.000002192 -0.000012274 0.000003987 0.000011158 0.000006441 0.000001110 0.000013266 0.000002862 0.000014505 0.000008540 0.000001143 -0.000007829 0.000013120 0.000006118 -0.000006120 0.000012019 -0.000008308 0.000001801 0.000004409 0.000000423 -0.000000881 0.000010746 -0.000003484 0.000002591 0.000003371 0.000016447 0.000016145 0.000018100 -0.000003995 -0.000039466 0.000025424 -0.000007424 0.000037837 -0.000015536 0.000017855 0.000028227 0.000019347 0.000001762 -0.000009564 -0.000012828 0.000003992 -0.000006045 0.000004773 0.000005652 0.000010011 0.000004111 -0.000023541 0.000010752 -0.000004263 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:-.1615,.2981,-.1194;-2.0064,1.0493,-.4285;-.8804,-1.1179,1.171;-.0897,-1.9467,1.7158;1.1538,-2.0013,1.5416;2.0751,-.6497,.2946;2.2537,.6773,1.8534;1.3067,1.4592,2.1113;.2028,1.5169,1.4872;1.7569,-1.9107,-1.2901;.6875,-1.8232,-1.9413;-.2542,-1.0043,-1.7108;2.818,.7692,-.9891;2.0289,1.562,-1.5627;.7724,1.6083,-1.3998;.4664,-2.7829,-3.0744;-.2068,-3.5873,-2.7267;-.0258,-2.2744,-3.9184;1.4171,-3.232,-3.3975;-.7118,-2.9198,2.6757;-.8443,-2.416,3.6503;-1.7063,-3.2303,2.3186;-.062,-3.7958,2.8188;1.4589,2.413,3.261;1.2268,3.4383,2.9276;.7328,2.1484,4.0495;2.4775,2.3717,3.6729;2.6051,2.5288,-2.5575;2.4517,2.1205,-3.5728;2.0848,3.4979,-2.5023;3.6844,2.6615,-2.3913;-3.18,.1841,-.4447;-3.0901,-1.1828,-.7899;-4.4482,.6844,-.0581;-4.2168,-1.9975,-.7835;-2.1254,-1.5844,-1.0969;-5.5626,-.1429,-.0139;-4.5494,1.7263,.2534;-5.4534,-1.4851,-.3881;-4.127,-3.0473,-1.0783;-6.5259,.2603,.3124;-6.3349,-2.1334,-.3643;-3.1921,2.714,-1.1435;-2.2832,2.4602,-.5855;-2.1359,3.3077,.7126;-1.2737,3.5764,-.45;-1.6851,2.7989,1.5685;-3.0021,3.944,.9235;-1.4872,4.4576,-1.065;-.2253,3.2817,-.381; Gaussian 16 GINC-A3 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:-.1615,.298,-.1194;-2.0064,1.0493,-.4285;-.8804,-1.1179,1.171;-.0897,-1.9467,1.7158;1.1538,-2.0013,1.5416;2.0751,-.6497,.2946;2.2537,.6773,1.8534;1.3067,1.4592,2.1113;.2028,1.5169,1.4872;1.7569,-1.9107,-1.2901;.6875,-1.8232,-1.9413;-.2542,-1.0043,-1.7108;2.818,.7692,-.9891;2.0289,1.562,-1.5627;.7724,1.6083,-1.3998;.4664,-2.7829,-3.0744;-.2068,-3.5873,-2.7267;-.0258,-2.2744,-3.9184;1.4171,-3.232,-3.3975;-.7118,-2.9198,2.6757;-.8443,-2.416,3.6503;-1.7063,-3.2303,2.3186;-.062,-3.7958,2.8188;1.4589,2.413,3.261;1.2268,3.4383,2.9276;.7328,2.1484,4.0495;2.4775,2.3717,3.6729;2.6051,2.5288,-2.5575;2.4517,2.1205,-3.5728;2.0848,3.4979,-2.5023;3.6844,2.6615,-2.3913;-3.18,.1841,-.4447;-3.0901,-1.1828,-.7899;-4.4482,.6844,-.0581;-4.2168,-1.9975,-.7835;-2.1254,-1.5844,-1.0969;-5.5626,-.1429,-.0139;-4.5494,1.7263,.2535;-5.4534,-1.4851,-.3881;-4.127,-3.0473,-1.0783;-6.5259,.2603,.3124;-6.3349,-2.1334,-.3643;-3.1921,2.714,-1.1435;-2.2832,2.4602,-.5855;-2.1359,3.3077,.7126;-1.2737,3.5764,-.45;-1.6851,2.7989,1.5685;-3.0021,3.944,.9235;-1.4872,4.4576,-1.065;-.2253,3.2817,-.381; 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/23239/Gau-1865424.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 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 10 11 11 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 43 44 44 45 45 45 46 46 2 3 6 9 12 15 32 44 4 5 20 6 7 10 13 8 9 24 11 12 16 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 44 45 46 46 47 48 49 50 2.0158 2.0462 2.4641 2.0493 2.0584 2.0563 1.4581 1.4463 1.2685 1.2568 1.5018 2.0569 2.0549 2.05 2.0526 1.2549 1.2694 1.5016 1.2551 1.2691 1.5012 1.257 1.2679 1.5021 1.1051 1.1014 1.1 1.105 1.1013 1.1001 1.1028 1.1041 1.0995 1.1051 1.1014 1.1001 1.4126 1.4171 1.3904 1.0891 1.3885 1.0922 1.3957 1.0941 1.3977 1.0941 1.0945 1.0963 1.5572 1.5111 1.4721 1.0931 1.0953 1.0956 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 2 2 3 3 3 6 6 6 9 12 1 1 32 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 2 2 2 43 43 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 44 44 44 44 44 45 45 45 45 45 46 46 46 46 46 3 9 12 15 6 9 12 9 12 15 15 15 32 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 43 45 46 45 46 47 48 47 48 48 49 50 49 50 50 91.8918 93.5117 94.3593 94.7453 86.9503 88.8341 91.9416 86.3127 85.8389 86.4148 91.6279 86.6893 121.1437 123.7347 115.0601 120.262 125.849 116.0788 118.0555 119.911 87.0212 87.5907 88.0411 87.5671 90.1929 89.7099 89.804 89.8807 119.5192 125.6975 118.4695 115.8306 120.8644 119.3713 125.6565 118.1994 116.1258 121.0167 119.6119 125.9128 117.8612 116.2111 120.4517 108.5138 110.4273 110.8206 107.7517 108.77 110.4679 108.5399 110.4586 110.7567 107.8367 108.6086 110.5505 109.7388 109.1382 110.9062 107.478 110.0703 109.4374 108.5102 110.6089 110.7269 107.7972 108.6371 110.4693 121.7113 120.5172 117.7237 120.947 118.8185 120.2001 121.1027 119.8346 119.0079 120.2786 119.6345 120.0825 120.0633 119.7741 120.1624 119.8366 120.1534 120.0087 116.0903 114.9846 125.6601 112.1268 115.37 116.0017 113.7001 117.5014 120.6178 116.4711 114.4289 116.6182 118.4179 117.615 116.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 2 3 9 5 7 2 3 9 5 7 1 1 1 6 6 1 1 1 6 6 6 15 12 13 10 6 15 12 13 10 3 2 2 1 1 3 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.6371 187.871 174.5883 175.6318 180.1553 180.876 178.9599 180.2249 179.8699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3 3 9 9 12 12 15 15 2 6 9 12 3 3 3 3 9 9 9 9 12 12 12 12 15 15 15 15 2 3 6 15 2 3 6 15 2 6 9 12 1 1 44 44 1 1 1 32 32 32 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 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 43 43 2 2 43 43 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 1 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 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 44 44 44 44 45 45 45 45 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 15 15 15 15 32 32 32 32 44 44 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 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 45 45 46 46 46 46 46 46 46 46 32 44 32 44 32 44 32 44 4 4 4 4 5 7 10 13 5 7 10 13 5 7 10 13 5 7 10 13 8 8 8 8 11 11 11 11 14 14 14 14 33 34 33 34 43 45 46 43 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 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 47 48 49 50 49 50 49 50 49 50 -34.6763 142.3289 -123.6237 53.3815 57.4164 -125.5784 144.4477 -38.547 179.7554 -0.3999 -86.7689 85.3269 0.5039 -89.8149 90.3152 -179.721 89.5306 -0.7882 179.342 -90.6942 -91.6679 178.0133 -1.8566 88.1072 -178.6035 91.0778 -88.7921 1.1717 -179.8835 88.2923 1.2737 -85.027 -176.1031 -84.0565 2.7424 89.3833 179.1281 -0.7343 85.4675 -86.7662 -26.2142 151.2138 156.5349 -26.0371 155.355 -70.9457 -4.4516 -27.4744 106.2249 172.719 -0.1347 178.3466 0.7707 -177.6836 -80.975 37.0551 159.8792 97.6301 -144.3398 -21.5157 -0.8112 86.7662 -88.8647 0.6237 -86.3867 88.1969 1.7329 88.7622 -85.8369 -2.0807 -89.6775 85.9637 0.2056 179.6154 -1.2132 179.3632 128.492 -113.974 6.6652 -52.0405 65.4936 -173.8673 -0.0753 -178.4521 -2.2947 176.112 100.6933 -141.4135 -18.6722 -77.8379 40.0553 162.7967 2.2113 -176.3238 -0.7413 177.8152 98.5715 -143.3772 -20.5731 -80.1061 37.9452 160.7493 179.1648 -2.9615 1.6678 179.5415 -177.2064 0.0745 0.3219 177.6028 -2.2631 178.5021 179.8924 0.6576 -1.7186 178.4313 -179.0216 1.1284 0.8363 -178.7534 -179.9322 0.478 1.1406 -179.2691 -179.0099 0.5804 9.6403 -129.4499 145.1388 6.0486 150.1681 9.978 -9.7658 -149.9559 -149.8535 -1.8979 3.2775 151.2332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00027 0.00031 0.00035 0.00093 0.00265 0.00655 0.00688 0.00729 0.00747 0.00778 0.01092 0.01166 0.01263 0.01352 0.01445 0.01739 0.01830 0.01838 0.02076 0.02105 0.02365 0.02422 0.02489 0.02607 0.02691 0.02834 0.02867 0.02978 0.03286 0.03365 0.03486 0.03561 0.03595 0.03639 0.03843 0.04198 0.04483 0.05312 0.05328 0.05337 0.05356 0.05539 0.05541 0.05544 0.05549 0.05682 0.05879 0.06007 0.06048 0.06922 0.07214 0.07573 0.07796 0.08386 0.08543 0.08778 0.09217 0.10019 0.10452 0.10661 0.10671 0.11350 0.11588 0.11835 0.11893 0.12247 0.12281 0.12307 0.12309 0.12323 0.12610 0.13187 0.13285 0.13344 0.13347 0.13394 0.13427 0.13745 0.13791 0.13805 0.13834 0.14018 0.14759 0.16051 0.17401 0.19049 0.19167 0.20086 0.21201 0.21331 0.21443 0.21483 0.21899 0.21958 0.22183 0.22743 0.22962 0.25086 0.29226 0.30292 0.30819 0.32245 0.32435 0.32485 0.33149 0.34151 0.34172 0.34194 0.34360 0.34610 0.34911 0.34930 0.34941 0.35132 0.35237 0.35255 0.35300 0.35388 0.35884 0.36099 0.36229 0.36270 0.36448 0.36506 0.36640 0.36886 0.37119 0.39185 0.42637 0.44856 0.47435 0.48650 0.51806 0.53157 0.53699 0.54004 0.54134 0.56927 0.60644 0.63160 0.64924 0.65623 0.66134 Angle between quadratic step and forces= 84.03 degrees. 1 2 3 0.00306067 0.00001566 0.00000000 0.00001510 0.00000027 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.80933 3.86675 4.65655 3.87259 3.88984 3.88578 2.75548 2.73319 2.39703 2.37496 2.83799 3.88689 3.88318 3.87401 3.87883 2.37143 2.39883 2.83760 2.37185 2.39830 2.83693 2.37543 2.39590 2.83859 2.08839 2.08135 2.07862 2.08824 2.08114 2.07897 2.08403 2.08636 2.07784 2.08825 2.08130 2.07887 2.66950 2.67801 2.62749 2.05808 2.62393 2.06401 2.63758 2.06754 2.64127 2.06754 2.06829 2.07177 2.94272 2.85560 2.78193 2.06558 2.06977 2.07044 2.06203 1.60381 1.63209 1.64688 1.65362 1.51757 1.55045 1.60468 1.50644 1.49817 1.50822 1.59921 1.51301 2.11436 2.15958 2.00818 2.09897 2.19648 2.02596 2.06046 2.09284 1.51881 1.52875 1.53661 1.52833 1.57416 1.56573 1.56738 1.56871 2.08600 2.19383 2.06768 2.02163 2.10948 2.08342 2.19312 2.06297 2.02678 2.11214 2.08762 2.19759 2.05707 2.02827 2.10228 1.89392 1.92732 1.93418 1.88062 1.89839 1.92803 1.89438 1.92787 1.93307 1.88211 1.89558 1.92947 1.91530 1.90482 1.93568 1.87585 1.92109 1.91004 1.89386 1.93049 1.93255 1.88142 1.89608 1.92805 2.12426 2.10342 2.05467 2.11092 2.07377 2.09789 2.11364 2.09151 2.07708 2.09926 2.08802 2.09583 2.09550 2.09045 2.09723 2.09154 2.09707 2.09455 2.02616 2.00686 2.19318 1.95698 2.01359 2.02461 1.98444 2.05079 2.10518 2.03280 1.99716 2.03537 2.06678 2.05277 2.02637 3.12138 3.25743 3.27897 3.04714 3.06535 3.14430 3.15688 3.12344 3.14552 3.13932 -0.60521 2.48411 -2.15764 0.93168 1.00211 -2.19176 2.52109 -0.67277 3.13732 -0.00698 -1.51440 1.48923 0.00879 -1.56757 1.57630 -3.13672 1.56260 -0.01376 3.13011 -1.58291 -1.59991 3.10692 -0.03240 1.53776 -3.11722 1.58961 -1.54971 0.02045 -3.13956 1.54099 0.02223 -1.48400 -3.07358 -1.46706 0.04786 1.56003 3.12638 -0.01282 1.49169 -1.51436 -0.45752 2.63918 2.73205 -0.45443 2.71146 -1.23824 -0.07770 -0.47952 1.85397 3.01451 -0.00235 3.11273 0.01345 -3.10116 -1.41328 0.64673 2.79042 1.70397 -2.51921 -0.37552 -0.01416 1.51436 -1.55098 0.01089 -1.50773 1.53933 0.03024 1.54919 -1.49814 -0.03631 -1.56517 1.50035 0.00359 3.13488 -0.02117 3.13048 2.24261 -1.98922 0.11633 -0.90828 1.14308 -3.03456 -0.00131 -3.11458 -0.04005 3.07373 1.75743 -2.46813 -0.32589 -1.35853 0.69910 2.84134 0.03859 -3.07743 -0.01294 3.10346 1.72040 -2.50240 -0.35907 -1.39811 0.66227 2.80560 3.12702 -0.05169 0.02911 3.13359 -3.09284 0.00130 0.00562 3.09975 -0.03950 3.11545 3.13972 0.01148 -0.03000 3.11421 -3.12452 0.01969 0.01460 -3.11984 -3.14041 0.00834 0.01991 -3.12884 -3.12431 0.01013 0.16826 -2.25933 2.53315 0.10557 2.62093 0.17415 -0.17045 -2.61722 -2.61544 -0.03312 0.05720 2.63952 0.00004 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00006 0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00379 3.11089 0.01264 -3.10156 -1.41563 0.64447 2.78834 1.70124 -2.52184 -0.37798 -0.01217 1.51640 -1.54893 0.01330 -1.50515 1.54198 0.03207 1.55086 -1.49654 -0.03477 -1.56369 1.50185 0.00229 3.13332 -0.02241 3.12950 2.23483 -1.99693 0.10900 -0.91629 1.13513 -3.04212 -0.00241 -3.11517 -0.04078 3.07250 1.75486 -2.47059 -0.32825 -1.36063 0.69710 2.83945 0.03833 -3.07687 -0.01467 3.10091 1.70571 -2.51649 -0.37253 -1.41206 0.64893 2.79289 3.12710 -0.05126 0.02902 3.13384 -3.09286 0.00115 0.00576 3.09978 -0.03950 3.11552 3.13937 0.01120 -0.03010 3.11410 -3.12450 0.01970 0.01464 -3.11987 -3.14044 0.00824 0.01992 -3.12875 -3.12429 0.01023 0.16812 -2.25921 2.53324 0.10591 2.62037 0.17382 -0.17068 -2.61723 -2.61572 -0.03323 0.05723 2.63973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.022756 0.003061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.388636e-07 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 486 A 456 A 456 848 486 114 114 3550.6003873366 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) -0.0675150975 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.015808 0.000000 2.046198 2.919374 0.000000 2.900335 4.153004 1.268455 0.000000 3.126638 4.813916 2.248491 1.256776 0.000000 2.464141 4.479719 3.118079 2.896234 2.056852 0.000000 3.141473 4.847019 3.675729 3.520700 2.912333 2.054892 0.000000 2.912048 4.194655 3.508450 3.702208 3.510422 2.887646 1.254908 0.000000 2.049286 2.961269 2.866331 3.483463 3.644898 3.101944 2.246158 1.269408 0.000000 3.151077 4.864772 3.693377 3.527977 2.896653 2.050038 4.101944 4.809235 4.677307 0.000000 2.922332 4.218642 3.555615 3.740827 3.518512 2.881319 4.806806 5.251846 4.811072 1.255128 0.000000 2.058417 2.988536 2.951172 3.557575 3.681611 3.094022 4.671237 4.807664 4.097847 2.245690 1.269125 0.000000 3.139381 4.864910 4.680338 4.811142 4.104853 2.052590 2.899457 3.517532 3.678365 2.897975 3.488033 3.620029 0.000000 2.911743 4.222872 4.808192 5.248543 4.806154 2.888437 3.535927 3.745726 3.555024 3.493924 3.660905 3.438063 1.257025 0.000000 2.056265 2.996251 4.095463 4.804975 4.671861 3.109103 3.693792 3.554638 2.944013 3.655758 3.475051 2.824256 2.248818 1.267856 0.000000 4.314924 5.272679 4.754967 4.894355 4.731920 4.299845 6.280955 6.752296 6.274259 2.368508 1.501238 2.354216 4.742955 4.858431 4.709640 0.000000 4.679323 5.478862 4.663010 4.737214 4.752389 4.792195 6.724446 7.152953 6.631599 2.954858 2.128061 2.776029 5.581039 5.733102 5.451069 1.105130 0.000000 4.589974 5.210429 5.288603 5.644042 5.592601 4.980201 6.871786 7.216120 6.606538 3.196553 2.149647 2.557118 5.092237 4.948582 4.696352 1.101401 1.782308 0.000000 5.069456 6.234164 5.533488 5.483484 5.096969 4.553365 6.599588 7.236528 6.920081 2.510493 2.153487 3.255964 4.875708 5.169437 5.275926 1.099956 1.792623 1.808387 0.000000 4.297651 5.202401 2.353560 1.501798 2.368606 4.311593 4.733825 4.854721 4.683322 4.779187 4.947473 4.808252 6.284829 6.749905 6.270225 5.871202 5.466866 6.660995 6.443147 0.000000 4.694954 5.476730 2.798769 2.128823 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5.199421 6.602371 7.222484 6.889224 5.002570 5.192003 5.103667 4.835490 5.552481 5.530083 5.134931 3.205213 2.152681 2.551184 6.511143 7.449997 6.307074 6.821971 8.707434 9.022622 9.103954 9.280184 5.897850 5.497599 6.824581 6.289334 1.101374 1.782742 0.000000 5.053515 6.231888 6.914566 7.235127 6.604049 4.557196 4.899143 5.231882 5.336081 5.082598 5.412640 5.423459 2.509502 2.153189 3.251442 6.361080 7.368983 6.360836 6.394266 8.726499 9.098914 9.271220 9.103726 6.079740 5.910489 7.103430 6.189902 1.100090 1.791180 1.808490 0.000000 3.038092 1.458137 3.097313 4.331004 5.244271 5.371912 5.920220 5.318761 4.117276 5.429122 4.607219 3.402211 6.050980 5.502795 4.308353 5.386509 5.316976 5.297094 6.443751 5.045989 5.383681 4.633060 6.017627 6.341901 6.432879 6.274210 7.331290 6.589985 6.726845 6.552315 7.552886 0.000000 3.349488 2.507421 2.954943 3.982994 4.910795 5.304651 6.245198 5.893104 4.828748 4.926788 4.000762 2.986954 6.225377 5.859592 4.804274 4.519753 4.224446 4.513189 5.595878 4.547864 5.126298 3.971095 5.387017 7.073405 7.335505 7.009312 7.971790 7.023857 7.026201 7.184748 7.952131 1.412640 0.000000 4.304573 2.496610 4.181904 5.391335 6.415191 6.667710 6.969219 6.198889 4.971287 6.837840 6.017515 4.813789 7.326139 6.707252 5.468900 6.728594 6.584681 6.573718 7.803338 5.867223 6.029328 5.337785 6.898446 6.992819 6.978884 6.771926 8.045772 7.706975 7.875565 7.521316 8.688618 1.417141 2.422075 0.000000 4.707004 3.780823 3.965442 4.825123 5.852244 6.524307 7.481593 7.130018 6.086043 5.995770 5.042139 4.189057 7.562080 7.230867 6.186572 5.272384 4.731115 5.241084 6.332329 5.010068 5.586275 4.176726 5.785572 8.247660 8.541208 8.064967 9.152219 8.376846 8.319055 8.536016 9.312343 2.439033 1.390406 2.787832 0.000000 2.890690 2.719763 2.628865 3.490956 4.229493 4.522640 5.744206 5.597819 4.660096 3.900792 2.946623 2.052955 5.476155 5.232086 4.322313 3.473416 3.216956 3.584011 4.533982 4.244279 4.986823 3.814482 4.947853 6.915085 7.256825 6.970531 7.719405 6.436499 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5.677669 6.075756 6.905708 3.591432 3.276454 3.524867 4.683886 5.958406 6.633789 5.592152 6.673111 3.622857 4.836334 3.840859 5.911568 5.148969 5.117887 3.329265 6.031725 6.866322 5.608554 7.048744 3.103750 2.260999 1.093056 2.201827 0.000000 4.738135 3.346476 5.494149 6.618924 7.280116 6.875760 6.257796 5.113809 4.059570 7.862950 7.421709 6.243077 6.900122 6.096450 5.010023 8.559524 8.823734 8.424410 9.470813 7.444899 7.248476 7.422662 8.493613 5.263892 4.707002 5.190899 6.329143 6.749888 7.299789 6.149134 7.572460 4.005081 5.406242 3.698638 6.300011 5.950946 4.912935 2.785872 6.099543 7.358683 5.134209 7.049890 2.412789 2.235098 1.095273 2.238127 1.860560 0.000000 4.466965 3.505912 6.037737 7.120465 7.448955 6.373672 6.066533 5.185134 4.244708 7.150561 6.704223 5.636477 5.669698 4.582128 3.651947 7.763990 8.313934 7.456361 8.544376 8.307806 8.360216 8.402419 9.232269 5.619121 4.934151 6.034809 6.520599 4.763919 5.221772 3.968138 5.632997 4.638246 5.870184 4.900873 7.014122 6.075694 6.235179 4.309882 7.176692 7.955624 6.700956 8.211746 2.439856 2.203020 2.214214 1.095627 3.118611 2.552043 0.000000 2.995801 2.856271 4.711107 5.634813 5.788658 4.604840 4.233345 3.446773 2.605343 5.631775 5.415585 4.487667 3.993053 3.071728 2.198568 6.671783 7.258541 6.589627 7.363824 6.930974 7.006985 7.203293 7.768991 4.105533 3.616611 4.672407 4.956563 3.648992 4.324685 3.143753 4.439776 4.281301 5.320345 4.968260 6.630526 5.272760 6.352074 4.638921 7.075039 7.467647 7.021923 8.164047 3.115390 2.225243 2.201598 1.091177 2.482875 3.138648 1.855553 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:-.0446,.2431,-.1376;-1.8363,1.0994,-.4844;-.8172,-.9297,1.3506;-.0716,-1.7443,1.9746;1.1552,-1.9244,1.7698;2.1261,-.8266,.3266;2.4743,.6708,1.6902;1.6034,1.5557,1.8726;.4821,1.6244,1.2816;1.643,-2.2504,-1.0668;.5571,-2.1588,-1.6896;-.3067,-1.2413,-1.5394;2.9231,.348,-1.1561;2.1751,1.1232,-1.8039;.9342,1.2948,-1.6087;.2135,-3.2348,-2.6785;-.5055,-3.9286,-2.2065;-.2725,-2.8001,-3.5661;1.1115,-3.7995,-2.9696;-.727,-2.5301,3.0738;-.7781,-1.8956,3.9771;-1.757,-2.8001,2.7926;-.1425,-3.4315,3.3107;1.8787,2.6339,2.8809;1.7139,3.6233,2.4226;1.1681,2.5346,3.72;2.9075,2.5612,3.2621;2.7827,1.9021,-2.9354;2.5548,1.3805,-3.8826;2.3429,2.9103,-2.9922;3.8752,1.9647,-2.8226;-3.0738,.3403,-.349;-3.1063,-1.0624,-.5134;-4.2814,.9903,.0082;-4.2922,-1.7726,-.3637;-2.19,-1.5793,-.7952;-5.4543,.2715,.1967;-4.2871,2.0685,.1826;-5.4669,-1.1122,-.0004;-4.2977,-2.8555,-.52;-6.3683,.7923,.4973;-6.3948,-1.6762,.1368;-2.9168,2.7511,-1.3749;-2.0078,2.4964,-.8174;-1.7396,3.4891,.3521;-.9089,3.5327,-.8625;-1.2942,3.0591,1.253;-2.5434,4.2172,.5046;-1.0785,4.3419,-1.5814;.115,3.163,-.7886; 0.2059307 0.1350512 0.1208613 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 Closed 1 1 1 -1519.83066105339 -1519.83066105 1 1.368755870882e+03 -1.060729739188e+04 4.168185893897e+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= 860000000 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= 6.03D+02 1.24D+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= 2.81D+02 3.45D+00. 150 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 5.66D+00 5.20D-01. 150 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 5.02D-02 3.93D-02. 150 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 2.00D-04 1.50D-03. 148 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 5.00D-07 6.83D-05. 59 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 7.70D-10 2.75D-06. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 1.01D-12 1.02D-07. 1 vectors produced by pass 8 Test12= 3.90D-14 1.00D-09 XBig12= 1.40D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 961 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 413.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.172 -11.274 416.220 -0.311 -0.547 294.474 608.679 -55.884 457.475 16.294 -7.749 316.902 (Enter /opt/g16/l716.exe) PT17400.800S 2026-08-11T22:18:19.000 -19.22208 -19.22194 -19.21998 -19.21854 -19.21824 -19.21815 -19.21596 -19.21588 -10.35658 -10.35654 -10.35437 -10.35413 -10.28708 -10.25464 -10.25287 -10.24962 -10.24945 -10.24926 -10.24293 -10.24231 -10.24041 -10.23481 -10.22365 -10.22353 -10.22235 -10.22235 -3.31469 -3.24591 -2.05919 -2.05259 -2.04950 -1.99723 -1.99626 -1.97028 -1.10527 -1.09989 -1.09790 -1.09701 -1.01355 -1.00757 -1.00740 -1.00496 -0.90147 -0.88229 -0.79974 -0.76986 -0.75189 -0.74910 -0.74895 -0.74727 -0.70948 -0.63260 -0.61841 -0.61212 -0.58281 -0.57064 -0.56554 -0.56061 -0.55658 -0.54068 -0.53588 -0.52696 -0.50576 -0.50291 -0.50165 -0.49723 -0.49205 -0.49125 -0.48838 -0.48294 -0.47889 -0.47748 -0.47518 -0.46970 -0.46625 -0.44796 -0.43852 -0.42450 -0.41299 -0.41147 -0.41124 -0.41017 -0.40486 -0.39786 -0.39319 -0.39196 -0.38605 -0.38285 -0.37969 -0.37297 -0.37061 -0.36096 -0.35854 -0.35193 -0.34830 -0.33610 -0.33246 -0.32950 -0.32633 -0.32450 -0.32414 -0.32246 -0.31157 -0.31001 -0.30420 -0.28117 -0.27490 -0.27254 -0.27097 -0.26903 -0.21622 -0.21293 -0.21217 -0.20967 -0.09702 -0.04709 -0.03688 -0.00930 -0.00410 0.01417 0.01836 0.02119 0.02570 0.03227 0.04103 0.05835 0.06768 0.07031 0.07816 0.08754 0.10369 0.10855 0.10961 0.12045 0.12456 0.13406 0.14175 0.14296 0.14733 0.14883 0.15079 0.15332 0.15483 0.15772 0.15825 0.16402 0.16788 0.17087 0.17296 0.17566 0.18331 0.18517 0.19606 0.20117 0.21490 0.22285 0.23281 0.23633 0.23939 0.24346 0.25092 0.25748 0.26570 0.26617 0.27866 0.29594 0.29839 0.31796 0.32354 0.32617 0.34077 0.35083 0.36121 0.38333 0.38504 0.39062 0.39424 0.39772 0.41048 0.41425 0.41963 0.42544 0.42693 0.43317 0.44074 0.44538 0.45532 0.46123 0.46828 0.47314 0.47756 0.48255 0.48598 0.49084 0.49503 0.49997 0.50431 0.50825 0.51287 0.51712 0.53232 0.53790 0.54506 0.54862 0.55559 0.55906 0.56140 0.56492 0.57085 0.57386 0.57869 0.58235 0.58972 0.58978 0.60322 0.61069 0.62014 0.62532 0.62731 0.63439 0.63560 0.63594 0.64229 0.65170 0.65945 0.66242 0.66820 0.66944 0.67284 0.67566 0.68263 0.69302 0.69678 0.69827 0.70665 0.70862 0.71150 0.71409 0.71735 0.72233 0.72325 0.72651 0.73066 0.73292 0.73481 0.73582 0.73799 0.74063 0.74309 0.74584 0.75123 0.75633 0.75855 0.76422 0.76614 0.76893 0.77340 0.77940 0.79202 0.80619 0.80878 0.81324 0.82461 0.83543 0.84924 0.85366 0.85516 0.86302 0.86516 0.87890 0.89280 0.90027 0.91445 0.91932 0.93853 0.95137 0.96952 0.99185 1.00627 1.02631 1.03531 1.08659 1.09912 1.10439 1.11052 1.12958 1.14200 1.16550 1.16996 1.18057 1.18436 1.19269 1.19644 1.21156 1.21886 1.24456 1.24851 1.26512 1.27430 1.29686 1.30592 1.31940 1.33200 1.34132 1.36488 1.37119 1.37234 1.39569 1.40970 1.42172 1.43616 1.44762 1.46235 1.48333 1.48974 1.49420 1.50687 1.50786 1.51800 1.52838 1.53290 1.54218 1.56647 1.58234 1.60651 1.61070 1.61433 1.62072 1.62759 1.64976 1.65407 1.66602 1.70664 1.71105 1.71997 1.74941 1.76355 1.78436 1.78748 1.79773 1.80148 1.80955 1.81702 1.82807 1.83432 1.83707 1.84427 1.85143 1.85251 1.86513 1.87006 1.88276 1.89110 1.91406 1.93767 1.95874 1.96241 1.99697 2.00158 2.00599 2.01427 2.03251 2.03832 2.04966 2.07746 2.08600 2.09310 2.10422 2.11407 2.12169 2.12880 2.14459 2.14666 2.15819 2.16303 2.17160 2.18480 2.20562 2.21070 2.22429 2.23328 2.23704 2.26212 2.26578 2.28530 2.28756 2.29198 2.30692 2.31356 2.31867 2.33572 2.36580 2.43129 2.43929 2.44420 2.44714 2.46346 2.47377 2.47760 2.48353 2.53420 2.54116 2.57162 2.61663 2.62160 2.63051 2.63304 2.63687 2.64060 2.65464 2.67173 2.67474 2.68747 2.69955 2.72484 2.73671 2.77670 2.78221 2.78829 2.79229 2.79979 2.83088 2.83420 2.83625 2.84186 2.85613 2.88997 2.93103 2.96460 2.97028 2.97341 2.97868 3.08881 3.09344 3.09623 3.09764 3.12198 3.19825 3.20753 3.20883 3.21087 3.37383 3.37776 3.37977 3.38361 3.41114 3.58101 3.58574 3.58626 3.59269 3.66583 3.67657 3.68092 3.69228 48.73017 48.92445 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 0.113564 0.142060 -0.372635 0.347037 -0.373796 0.466537 -0.368661 0.346899 -0.387513 -0.368512 0.349491 -0.387799 -0.373095 0.340500 -0.380019 -0.354514 0.176669 0.165868 0.158916 -0.353778 0.177314 0.163028 0.157478 -0.355375 0.168323 0.174086 0.157194 -0.351872 0.177514 0.160928 0.157374 0.003111 -0.107353 -0.126590 -0.121967 0.180220 -0.110339 0.132793 -0.079242 0.122383 0.126009 0.132528 0.164483 -0.314020 -0.248659 -0.203047 0.220362 0.175641 0.155793 0.224683 -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 0.113564 0.142060 -0.372635 0.347037 -0.373796 0.466537 -0.368661 0.346899 -0.387513 -0.368512 0.349491 -0.387799 -0.373095 0.340500 -0.380019 0.146940 0.144043 0.144228 0.143944 0.003111 0.072867 0.006203 0.000416 0.015670 0.053286 -0.149537 0.147344 0.177429 -0.00000 -2.91306064e+00 1.32880829e+00 -1.54619170e-01 5.31171914e+02 -1.12741651e+01 4.16219603e+02 -3.10710820e-01 -5.46993163e-01 2.94473610e+02 -11.6879 -4.7289 0.0005 0.0005 0.0007 9.5678 21.3859 39.7957 46.2354 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 20.7591 39.6510 46.2108 52.3664 53.8913 57.7647 60.3954 69.9051 70.4690 72.4367 75.5327 82.1373 108.0773 116.9675 125.6562 136.7647 141.2191 151.3391 163.6654 183.5777 202.2645 206.9846 214.4815 224.9860 236.0170 241.2883 245.8510 247.5686 258.8799 289.6788 292.6740 301.2949 305.3418 323.7843 327.7255 343.6564 362.8313 381.0662 385.5628 413.9255 416.4859 504.8902 588.6243 591.1616 599.3536 603.1041 620.3442 627.0853 632.0201 632.3486 634.0410 635.9447 659.1671 707.6029 717.3323 719.5066 734.0409 740.6425 783.6964 796.5183 804.9804 866.9763 870.3048 885.2347 913.8228 978.3925 985.3347 986.2648 994.0518 998.0253 1014.1534 1018.4143 1030.7860 1038.8732 1039.8857 1040.3965 1040.8246 1041.4469 1051.6089 1059.8755 1061.2525 1061.6991 1062.1874 1067.1893 1089.7875 1109.0333 1123.6532 1164.1748 1193.8123 1199.5209 1215.2136 1274.4820 1290.2665 1343.0223 1366.2552 1366.4305 1367.3563 1369.7640 1402.6661 1428.1217 1428.7222 1428.8909 1430.9867 1431.0771 1442.0827 1443.9374 1444.0653 1444.3764 1445.2389 1484.8909 1492.2151 1501.3888 1501.9952 1503.0540 1514.3810 1530.4802 1622.5418 1628.0858 1644.8961 1654.1191 1676.6975 1707.9285 3056.7854 3056.8942 3056.9667 3058.3401 3150.4535 3151.7507 3151.8408 3151.9778 3156.0714 3161.1957 3165.5543 3185.4566 3186.1058 3187.0830 3187.5338 3201.1753 3210.5203 3221.1239 3233.1625 3267.3367 3268.4750 3277.9833 4.9642 4.3455 1.3065 3.0595 2.0023 1.5674 1.8214 1.8862 1.3555 3.0552 1.4330 5.5482 3.5204 5.6617 3.8744 5.8539 4.9599 11.9101 4.5452 3.6161 6.5372 4.6422 8.1274 7.1499 6.4158 4.7675 6.6704 6.5708 6.2700 7.3154 4.3014 7.1774 11.1088 6.0854 6.3736 8.3669 4.3310 8.0659 8.7768 3.1255 3.4386 3.4576 4.5277 4.6050 4.7598 4.8336 2.6674 6.2067 5.7422 2.7723 2.8533 2.8387 5.5518 1.5315 7.6796 6.6013 7.3876 7.3315 1.1024 2.5438 3.8887 1.2499 1.2251 3.9508 2.0268 1.4380 5.6842 5.4980 5.6290 5.7151 3.3322 1.5516 2.4885 1.5240 1.5373 1.5417 1.5211 1.3621 1.2254 1.8355 1.8374 1.8326 1.8334 1.9775 1.2889 1.2612 1.3488 1.0589 1.3537 1.1276 2.5077 2.1440 2.0999 1.4036 1.3101 1.3105 1.3116 1.2963 5.6911 1.0637 1.0592 1.0582 1.3087 1.1359 1.2454 1.1018 1.1819 1.0923 1.0536 2.6128 2.2899 6.5018 6.4534 4.0851 6.9049 2.3723 9.1195 8.9379 5.7094 9.3350 6.2180 9.9096 1.0400 1.0397 1.0396 1.0387 1.1034 1.1009 1.1012 1.1010 1.0825 1.0561 1.0686 1.1087 1.1088 1.1076 1.1087 1.0870 1.0920 1.0974 1.0953 1.0936 1.1198 1.1150 0.0013 0.0040 0.0016 0.0049 0.0034 0.0031 0.0039 0.0054 0.0040 0.0094 0.0048 0.0221 0.0242 0.0456 0.0360 0.0645 0.0583 0.1607 0.0717 0.0718 0.1576 0.1172 0.2203 0.2132 0.2106 0.1635 0.2375 0.2373 0.2476 0.3617 0.2171 0.3839 0.6102 0.3759 0.4033 0.5822 0.3359 0.6901 0.7687 0.3155 0.3514 0.5193 0.9243 0.9482 1.0074 1.0359 0.6048 1.4380 1.3514 0.6531 0.6758 0.6764 1.4213 0.4518 2.3282 2.0135 2.3453 2.3695 0.3989 0.9509 1.4847 0.5535 0.5467 1.8241 0.9972 0.8110 3.2515 3.1510 3.2772 3.3540 2.0192 0.9482 1.5578 0.9691 0.9794 0.9832 0.9708 0.8705 0.7984 1.2148 1.2193 1.2171 1.2187 1.3269 0.9019 0.9140 1.0033 0.8456 1.1367 0.9560 2.1819 2.0518 2.0597 1.4917 1.4408 1.4417 1.4448 1.4330 6.5971 1.2782 1.2739 1.2729 1.5789 1.3706 1.5259 1.3535 1.4521 1.3426 1.2966 3.3943 3.0042 8.6352 8.5777 5.4376 9.3299 3.2739 14.1454 13.9585 9.1016 15.0487 10.2994 17.0313 5.7254 5.7244 5.7240 5.7242 6.4526 6.4430 6.4455 6.4448 6.3530 6.2181 6.3092 6.6284 6.6320 6.6288 6.6368 6.5632 6.6316 6.7089 6.7461 6.8783 7.0480 7.0589 0.5242 0.8145 1.5105 0.6329 2.4786 2.4099 2.6170 1.5122 0.3787 2.1598 0.6736 1.7592 0.8842 3.5826 0.1301 1.0033 0.3030 0.0653 4.1134 2.8171 2.0335 4.3779 3.0347 4.5032 1.8202 2.9632 0.5685 0.8146 2.1219 2.4327 0.1974 1.5264 3.3749 6.6543 3.2042 15.8651 10.5652 88.1090 78.1638 7.3594 10.5769 4.3212 1.9629 0.0988 0.2908 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