29-May-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 159 159 C1[X(C24H25N2O3Pd)] C1[X(C24H25N2O3Pd)] 470.6883999999998 1 1 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,36,33,35,32,40,30,31,26;44,48,52,43,25;24/E:;(3,4)(5,6);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;5-1;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOOCHHC3C3C3C3HC3C3HHHC3HHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;s24;s27;s27;s26s27;s30;s31;s32;s32;;s33s35;s33;s35;s36;s31s35;s40;s26;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l1.exe "./Gau-55899.inp" -scrdir="./" chk=TBHP-C.chk nprocshared=32 mem=64GB #p opt wb97xd/gen scrf=(smd,solvent=dichloromethane) freq pseudo=read 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-58/1,2,3 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=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-58,82=7/1,2,3 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=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 continue calc 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 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 1 12 12 1 1 1 14 16 106 16 16 12 1 1 12 12 12 12 1 12 12 1 1 1 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 105.9032000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 1 0 0 1 1 1 2 0 0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 12 13 13 14 14 15 15 17 17 18 22 24 24 25 26 26 27 27 27 30 31 31 32 32 33 33 35 35 35 36 40 43 43 43 44 44 44 48 48 48 52 52 52 2 6 23 3 22 4 8 5 9 6 10 11 12 22 23 13 14 15 16 17 24 18 19 18 20 21 24 25 27 43 30 42 28 29 30 31 32 40 33 34 36 37 36 38 40 39 41 44 48 52 45 46 47 49 50 51 53 54 55 1.3939 1.3827 1.3759 1.3932 1.3985 1.3882 1.081 1.4055 1.0847 1.39 1.0845 1.0835 1.4553 1.3069 1.3302 1.3838 1.3517 1.3935 1.0837 1.3335 2.1299 1.3877 1.0841 1.393 1.0838 1.0833 2.0623 2.0168 2.0985 1.43 1.2945 1.03 1.0841 1.0917 1.4301 1.4687 1.4014 1.4026 1.389 1.0851 1.3939 1.0849 1.3947 1.0849 1.3885 1.0855 1.0847 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 22 7 7 13 12 12 15 12 12 17 13 13 18 14 14 18 15 15 17 2 2 7 1 14 14 22 25 24 30 24 24 24 28 28 29 26 26 27 30 30 32 31 31 33 32 32 36 36 36 38 33 33 35 31 31 35 25 25 25 44 44 48 43 43 43 45 45 46 43 43 43 49 49 50 43 43 43 53 53 54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 22 22 22 23 24 24 24 24 25 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 40 40 40 43 43 43 43 43 43 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 6 23 23 3 22 22 4 8 8 5 9 9 6 10 10 5 11 11 22 23 23 13 14 14 15 16 16 17 24 24 18 19 19 18 20 20 17 21 21 7 24 24 7 22 25 27 27 43 42 28 29 30 29 30 30 27 31 31 32 40 40 33 34 34 36 37 37 38 40 40 35 39 39 35 41 41 44 48 52 48 52 52 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 124.3625 108.0726 127.5627 119.9667 106.74 133.2882 116.8419 121.7914 121.3605 121.996 119.0064 118.9973 121.6729 119.2311 119.0955 115.1573 122.0894 122.7528 122.5997 122.4265 114.9703 124.3829 112.4303 123.1856 117.8599 120.4343 121.7055 118.6103 113.5476 127.7715 119.1925 120.1497 120.6571 121.9104 116.9449 121.1432 119.2357 121.3671 119.3971 105.2912 142.6924 111.9612 104.9214 79.4382 97.6796 100.3151 82.8336 110.0181 107.277 111.1578 99.272 101.5877 113.101 115.7772 113.95 120.2027 115.7505 124.0115 120.9905 119.2022 119.8069 119.9573 120.3015 119.7118 119.9815 119.8051 120.2131 120.1519 119.9787 119.8694 120.3235 119.8233 119.8524 119.9355 119.61 120.4444 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 22 14 22 24 24 24 24 27 25 27 25 25 27 25 27 -1 -1 -2 -2 180.5132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.1487 187.1357 181.9602 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 6 6 23 23 2 2 23 23 2 6 1 1 22 22 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 22 22 23 23 12 12 23 23 12 22 7 7 14 14 7 7 13 13 12 12 16 16 12 12 24 24 12 12 17 17 12 12 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 27 22 22 22 25 25 25 24 24 24 42 42 24 24 28 28 29 29 26 26 27 27 30 30 40 40 30 30 32 32 31 31 34 34 32 32 37 37 38 38 40 40 36 36 38 38 25 25 25 48 48 48 52 52 52 25 25 25 44 44 44 52 52 52 25 25 25 44 44 44 48 48 48 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 26 26 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 2 2 2 2 6 6 6 6 23 23 3 3 3 3 22 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 22 22 22 22 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 24 24 24 24 27 27 27 27 27 27 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 27 27 27 27 27 27 43 43 43 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 40 40 40 40 33 33 33 33 36 36 36 36 36 36 36 36 40 40 40 40 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52 52 3 22 3 22 5 11 5 11 7 7 4 8 4 8 7 24 7 24 5 9 5 9 6 10 6 10 1 11 1 11 13 14 13 14 2 24 2 24 1 1 15 16 15 16 17 24 17 24 18 19 18 19 18 20 18 20 22 25 22 25 28 29 30 28 29 30 17 21 17 21 15 21 15 21 14 27 14 27 43 43 43 43 28 29 30 28 29 30 44 48 52 27 31 26 31 26 31 26 31 32 40 32 40 33 34 33 34 35 41 35 41 36 37 36 37 35 39 35 39 33 39 33 39 31 41 31 41 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54 55 -0.5934 -179.8797 178.901 -0.3853 0.3014 -179.9279 -179.0922 0.6785 -0.0062 179.4672 0.3853 -178.7267 179.4464 0.3344 0.6276 177.4606 -178.523 -1.69 0.0573 -179.7575 179.1734 -0.6415 -0.3448 179.9244 179.4701 -0.2607 0.1626 -179.6064 179.8938 0.1247 177.9808 -1.6292 -2.729 177.661 178.6536 0.7226 -0.6855 -178.6165 -178.8937 0.4467 -179.2896 0.5031 0.2796 -179.9277 178.7947 1.6129 -0.8207 -178.0025 0.3007 -179.9904 -179.4892 0.2197 0.7794 -178.783 177.5105 -2.0519 -1.0376 -178.6926 -177.9073 4.4377 13.3093 130.9676 -111.978 -159.3139 -41.6556 75.3988 -0.3335 179.549 179.9592 -0.1584 -0.2165 179.8987 179.3277 -0.5571 -176.5393 10.6702 0.1667 -172.6238 111.3548 -74.0703 -74.8013 98.063 13.2733 132.5788 -110.4627 -168.6869 -49.3814 67.5772 -89.6654 150.3346 30.3346 21.152 -156.772 -68.6356 109.1085 170.8214 -11.4344 37.091 -145.1649 -150.4042 29.3647 31.7603 -148.4707 -179.6636 2.3127 0.5688 -177.4548 178.8283 -0.0163 -1.3999 179.7554 0.5558 -179.2419 178.5912 -1.2066 -0.8595 179.4798 178.9375 -0.7232 -179.875 -0.2144 0.0255 179.6861 1.1026 179.9375 -178.9966 -0.1617 144.263 -95.737 24.263 -95.737 24.263 144.263 24.263 144.263 -95.737 -88.4535 31.5465 151.5465 151.5465 -88.4535 31.5465 31.5465 151.5465 -88.4535 -80.1504 39.8497 159.8497 39.8496 159.8496 -80.1504 159.8497 -80.1503 39.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 177 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 0.06615780 0.00458169 0.00001295 0.00000000 0.00126770 0.00005940 0.00005908 0.00005908 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.63372 2.61296 2.59946 2.63567 2.64512 2.62363 2.04454 2.65590 2.04961 2.62602 2.04950 2.04741 2.75457 2.47216 2.51257 2.61626 2.55004 2.63441 2.04773 2.51775 4.08039 2.62294 2.04885 2.63302 2.04872 2.04746 3.88762 3.92222 3.89973 2.77911 2.36524 3.16104 2.04995 2.05993 2.79204 2.82073 2.64497 2.64649 2.62860 2.04815 2.63337 2.05097 2.63554 2.05104 2.62632 2.05159 2.05059 2.88055 2.88162 2.87634 2.06691 2.06909 2.06603 2.06801 2.06823 2.06727 2.07016 2.06587 2.06677 2.17301 1.88670 2.22337 2.09003 1.86169 2.33093 2.04025 2.13051 2.11221 2.13008 2.07612 2.07695 2.12227 2.08122 2.07962 2.01022 2.13006 2.14289 2.14837 2.13009 2.00453 2.17035 1.96297 2.14986 2.05517 2.10565 2.12236 2.07287 1.96765 2.23470 2.08173 2.09580 2.10564 2.12705 2.03058 2.12555 2.07952 2.11735 2.08631 1.83841 2.49043 1.95399 1.83319 1.38434 1.65735 1.70764 1.53142 2.19565 1.77433 1.91056 1.90330 1.74589 1.94624 1.99714 1.94874 2.12358 2.06467 2.09080 2.13453 2.06491 2.08331 2.09863 2.10450 2.07994 2.09518 2.08926 2.09874 2.09649 2.09423 2.09247 2.09516 2.09406 2.09396 2.09976 2.07808 2.10529 1.90865 1.84682 1.87817 1.94321 1.93432 1.94911 1.90917 1.94190 1.94194 1.88146 1.88504 1.90247 1.93092 1.93040 1.92233 1.89610 1.89287 1.89022 1.93480 1.94819 1.90718 1.90062 1.88728 1.88410 3.18877 3.23906 2.98074 3.16471 0.03318 -3.13910 -3.09322 0.01769 -0.01039 3.13806 3.11303 -0.02171 -0.00731 -3.13314 -0.03061 3.08930 -3.13164 -0.01173 -0.02109 3.08699 3.08374 -0.09136 0.00857 3.14110 -3.11158 0.02095 0.01392 -3.14125 -3.11860 0.00941 -0.01293 3.12175 -3.14096 -0.00628 -3.10634 0.03055 0.05704 -3.08925 -3.10336 0.06013 0.01788 -3.10182 3.11456 -0.00692 3.12947 -0.00780 -0.00694 3.13898 -3.11751 -0.10037 0.01945 3.03659 -0.00660 3.14112 3.13062 -0.00485 -0.01834 3.12201 -3.01406 0.12629 0.10394 -3.03051 3.10693 -0.02752 0.26313 2.44026 -1.80367 -3.11076 -0.93362 1.10563 0.00749 -3.13158 -3.14027 0.00385 0.00519 -3.13888 -3.13509 0.00403 3.09232 -0.21119 -0.08412 2.89556 1.52506 -1.65272 -1.60581 1.69663 0.18460 2.31815 -1.91901 -2.98011 -0.84656 1.19947 -1.62755 2.56082 0.47487 0.68071 -2.36289 -1.50531 1.53685 2.73800 -0.50302 0.50653 -2.73450 -2.78912 0.38448 0.44857 -2.66102 -3.10543 0.05263 0.00384 -3.12129 3.09777 -0.03282 -0.01278 3.13981 0.00846 -3.13363 3.13381 -0.00827 -0.01190 3.13375 3.13018 -0.00735 -3.13742 0.00010 0.00298 3.14050 0.00941 3.13983 -3.13337 -0.00295 -3.05412 -0.97733 1.14781 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0.00023 0.00022 0.00034 0.00828 -0.00013 0.00781 -0.00431 0.00561 -0.01233 -0.00299 0.00693 -0.01101 0.00004 0.00005 -0.00000 0.00001 0.00006 0.00005 0.00007 0.00006 -0.00121 0.00053 -0.00005 0.00169 0.00207 -0.00462 0.00207 0.00033 -0.00166 0.00378 -0.00835 -0.00664 -0.00120 -0.01333 0.00018 0.00020 0.00016 0.00338 0.01075 0.02510 0.01733 0.01587 0.00810 0.00283 -0.00494 -0.00532 -0.00540 0.00569 0.00562 -0.00000 0.00007 0.00007 0.00014 0.00001 0.00005 -0.00007 -0.00003 -0.00003 0.00001 -0.00010 -0.00006 -0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00002 0.00003 -0.00003 -0.00005 -0.00004 -0.00010 0.00001 -0.00000 -0.00001 -0.00008 -0.00010 -0.00010 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00007 0.00009 0.00008 -0.00005 -0.00004 -0.00005 2.63384 2.61299 2.59922 2.63580 2.64560 2.62362 2.04445 2.65579 2.04961 2.62592 2.04950 2.04742 2.75413 2.47238 2.51247 2.61623 2.54954 2.63437 2.04772 2.51770 4.08031 2.62293 2.04884 2.63306 2.04867 2.04746 3.88850 3.92698 3.87968 2.77867 2.35823 3.17618 2.04959 2.06002 2.77532 2.82080 2.64503 2.64663 2.62853 2.04795 2.63336 2.05097 2.63549 2.05104 2.62629 2.05158 2.05057 2.88057 2.88166 2.87655 2.06700 2.06917 2.06606 2.06796 2.06825 2.06732 2.07016 2.06587 2.06681 2.17314 1.88674 2.22318 2.08971 1.86175 2.33119 2.04042 2.13052 2.11204 2.13010 2.07611 2.07694 2.12221 2.08125 2.07965 2.01027 2.13004 2.14286 2.14838 2.12982 2.00480 2.17061 1.96249 2.15008 2.05510 2.10567 2.12240 2.07278 1.96859 2.23379 2.08164 2.09583 2.10569 2.12707 2.03054 2.12558 2.07951 2.11736 2.08632 1.83801 2.49067 1.95417 1.83321 1.38366 1.67504 1.72645 1.49461 2.19524 1.73931 1.93716 1.90315 1.69596 1.93696 2.01656 1.95869 2.08390 2.08237 2.11199 2.13490 2.06468 2.08317 2.09869 2.10455 2.07983 2.09520 2.08924 2.09874 2.09649 2.09423 2.09246 2.09516 2.09406 2.09396 2.09982 2.07809 2.10522 1.90876 1.84684 1.87817 1.94314 1.93425 1.94914 1.90941 1.94183 1.94187 1.88139 1.88499 1.90250 1.93098 1.93036 1.92240 1.89607 1.89282 1.89020 1.93483 1.94818 1.90725 1.90062 1.88723 1.88406 3.16965 3.22107 2.98248 3.16969 0.03331 -3.13895 -3.09295 0.01798 -0.01044 3.13807 3.11281 -0.02187 -0.00724 -3.13293 -0.03073 3.08926 -3.13178 -0.01179 -0.02162 3.08758 3.08322 -0.09076 0.00862 3.14116 -3.11161 0.02093 0.01396 -3.14125 -3.11858 0.00939 -0.01297 3.12165 -3.14095 -0.00633 -3.10616 0.03097 0.05715 -3.08890 -3.10279 0.05996 0.01851 -3.10192 3.11417 -0.00737 3.12958 -0.00765 -0.00709 3.13887 -3.11749 -0.10086 0.01970 3.03634 -0.00660 3.14116 3.13058 -0.00485 -0.01855 3.12180 -3.01383 0.12651 0.10428 -3.02223 3.10680 -0.01971 0.25882 2.44588 -1.81601 -3.11375 -0.92669 1.09462 0.00753 -3.13153 -3.14027 0.00386 0.00526 -3.13883 -3.13502 0.00408 3.09111 -0.21066 -0.08417 2.89725 1.52712 -1.65734 -1.60374 1.69696 0.18294 2.32193 -1.92736 -2.98675 -0.84776 1.18614 -1.62737 2.56102 0.47502 0.68409 -2.35214 -1.48021 1.55418 2.75388 -0.49492 0.50936 -2.73944 -2.79444 0.37908 0.45427 -2.65540 -3.10543 0.05270 0.00391 -3.12114 3.09778 -0.03277 -0.01286 3.13978 0.00843 -3.13362 3.13371 -0.00833 -0.01192 3.13376 3.13013 -0.00737 -3.13742 0.00009 0.00299 3.14049 0.00944 3.13982 -3.13334 -0.00296 -3.05414 -0.97734 1.14774 -1.01949 1.05732 -3.10079 1.16125 -3.04513 -0.92005 -1.01923 1.08255 -3.11176 -3.09137 -0.98958 1.09929 1.01944 3.12122 -1.07309 -1.08251 1.03965 3.12233 1.00373 3.12589 -1.07462 -3.10211 -0.97995 1.10273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.190528 0.024815 0.375014 0.070148 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.773091e-03 (5D, 7F) 24 sdd F 1 1.0 1.4720000000e+00 1.0000000000e+00 1 2 3 4 5 6 7 12 13 15 17 18 27 30 31 32 33 35 36 40 43 44 48 52 8 9 10 11 16 19 20 21 28 29 34 37 38 39 41 42 45 46 47 49 50 51 53 54 55 6-31g(d,p) 23 25 26 14 22 6-31+g(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.4300000 6.1707590 240.22904000 35.17194300 0.00000000 0.00000000 P - G 2 2 11.0800000 5.8295540 170.41727600 28.47213300 0.00000000 0.00000000 D - G 2 2 9.5100000 4.1397810 69.01384500 11.75086200 0.00000000 0.00000000 F - G 2 2 13.2700000 6.6300000 -31.92955400 -5.39821700 0.00000000 0.00000000 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 55 55 55 1.00e+00 60 F Grimme-D2 -0.0535262183 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 C24H25N2O3Pd(1+) 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 0 0 0 0 0 470.6883999999998 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,36,33,35,32,40,30,31,26;44,48,52,43,25;24/E:;(3,4)(5,6);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;5-1;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOOCHHC3C3C3C3HC3C3HHHC3HHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;s24;s27;s27;s26s27;s30;s31;s32;s32;;s33s35;s33;s35;s36;s31s35;s40;s26;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1706691 0.1337231 0.0872606 C24H25N2O3Pd(1+) 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 0 0 0 0 0 470.6883999999998 AuxInfo=1/0/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,36,33,35,32,40,30,31,26;44,48,52,43,25;24/E:;(3,4)(5,6);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:55C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdO3O1CHHC3C3C3C3HC3C3HHHC3HHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;s24;s27;s27;s26s27;s30;s31;s32;s32;;s33s35;s33;s35;s36;s31s35;s40;s25;s25;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1686924 0.1282218 0.1006675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 622 622 622 MxSgAt= 55 MxSgA2= 55. 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 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 624 624 624 624 624 MxSgAt= 55 MxSgA2= 55. 1 6.36988825e-01 2.87796554e+00 1.62880678e-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 51 52 53 54 55 6 6 6 6 6 6 6 1 1 1 1 6 6 7 6 1 6 6 1 1 1 7 8 46 8 8 6 1 1 6 6 6 6 1 6 6 1 1 1 6 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 0.000193261 0.000109523 0.000104571 0.000593213 -0.000286939 0.000119589 -0.000148522 -0.000247674 -0.000258612 -0.000029936 0.000016694 0.000019590 0.000037939 0.000013004 -0.000018717 0.000038712 0.000018585 0.000010607 -0.001406140 -0.000078133 -0.000476131 0.000340314 0.000329103 -0.000036148 -0.000031535 -0.000002111 -0.000037806 -0.000040141 -0.000016971 0.000035494 -0.000067922 0.000026329 -0.000003252 -0.000829703 -0.004122498 0.000199814 0.001759482 0.000640993 0.000530433 0.001589038 0.013457047 0.018210351 -0.000236994 0.001300163 -0.000964797 0.000225752 -0.000067684 -0.000178313 0.010282139 0.004520375 0.032084460 -0.000896109 -0.001079995 0.000276092 0.000004174 0.000053686 0.000020832 0.002964833 0.000716974 0.017198440 -0.000260074 -0.000083478 0.000407201 0.000923262 0.001601744 0.001968603 0.000167789 0.000549582 -0.000027406 -0.016987980 0.001612502 0.002113678 0.011925854 0.006390674 0.006016231 -0.008992530 0.000520022 0.005371814 -0.005108249 0.005807467 0.003515272 -0.000856911 0.000348900 0.000805795 -0.009131078 0.015641247 0.010336698 0.002571347 0.003654389 -0.001624662 -0.000457067 -0.000041947 0.000207254 0.000251305 -0.000061035 0.000178864 0.000016013 0.000065671 0.000009313 0.000094782 -0.000223261 -0.000161242 -0.000106591 0.000140082 -0.000012177 -0.000008081 0.000009238 0.000049157 -0.000048929 0.000005351 0.000016961 0.000000444 -0.000031988 0.000010044 -0.000029155 -0.000037706 0.000025809 0.000047056 -0.000060885 -0.000179750 0.000065443 0.000036918 -0.000044586 0.011437043 -0.005044811 -0.007361338 0.000341962 -0.004726000 -0.008953597 0.013286526 -0.006114825 0.014643163 0.005896487 0.002696974 -0.016002680 -0.009645413 -0.013983286 -0.004920647 -0.002315011 -0.006075696 -0.011806859 -0.009214931 0.022510544 0.001139409 0.014942555 -0.002777478 0.009836363 -0.010352666 -0.010789268 0.008180238 0.005444797 -0.009015574 -0.012938112 -0.017053899 -0.019379574 -0.007626338 -0.002701969 0.016059994 -0.009834891 -0.001061036 -0.008522971 -0.038449435 0.012577050 -0.005981989 -0.011724647 0.038449435 0.007452220 (Enter /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l716.exe) Closed 1 1 1 -1392.22903733052 -1392.25930464852 -0.030267318001 -1392.26002660508 -0.000721956559 -1392.26365353463 -0.003626929553 -1392.26387640878 -0.000222874147 -1392.26389400556 -0.000017596786 -1392.26389712555 -0.000003119987 -1392.26389764911 -0.000000523564 -1392.26389782098 -0.000000171863 -1392.26389787099 -0.000000050011 -1392.26389788757 -0.000000016587 -1392.26389788971 -0.000000002139 -1392.26389789026 -0.000000000543 -1392.26389789034 -0.000000000083 -1392.26389789039 -0.000000000056 -1392.26389789 15 1.303555706368e+03 -9.665073184068e+03 3.730580911543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589116732 LenY= 8588720462 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 /sw/xc40cle7up03/gaussian16/b.01/precompiled/g16/l716.exe) -19.39739 -19.32775 -19.26093 -14.53249 -14.52970 -10.45195 -10.43397 -10.39753 -10.39202 -10.37623 -10.36893 -10.34971 -10.34835 -10.34688 -10.33986 -10.33130 -10.33007 -10.32863 -10.32486 -10.32410 -10.32232 -10.32139 -10.31965 -10.31502 -10.31421 -10.30763 -10.27046 -10.26818 -10.26358 -3.60347 -2.28738 -2.28186 -2.24768 -1.29579 -1.21423 -1.11917 -1.08674 -1.08535 -0.99314 -0.98331 -0.94785 -0.93736 -0.90457 -0.88495 -0.88199 -0.87342 -0.86699 -0.84767 -0.80626 -0.79802 -0.79245 -0.78181 -0.76212 -0.74987 -0.74021 -0.72924 -0.71704 -0.69477 -0.67535 -0.64544 -0.64491 -0.63651 -0.63242 -0.62651 -0.62011 -0.61462 -0.60073 -0.58525 -0.58100 -0.56843 -0.56394 -0.56295 -0.55119 -0.55023 -0.54440 -0.54190 -0.53832 -0.53280 -0.52892 -0.52575 -0.52130 -0.52020 -0.51207 -0.49517 -0.48787 -0.48574 -0.48009 -0.47678 -0.47377 -0.47197 -0.47076 -0.46188 -0.45731 -0.45147 -0.44682 -0.44004 -0.43839 -0.43748 -0.43244 -0.40899 -0.39640 -0.38516 -0.37891 -0.37456 -0.36937 -0.36213 -0.35630 -0.35050 -0.34582 -0.33217 -0.32947 -0.32544 -0.04240 -0.03754 0.00515 0.02479 0.04131 0.04217 0.04865 0.05522 0.06469 0.07353 0.07866 0.09366 0.09839 0.13815 0.14891 0.15819 0.16557 0.16625 0.17648 0.17748 0.18158 0.18601 0.19165 0.19537 0.19924 0.20481 0.20818 0.21404 0.21874 0.21976 0.22518 0.22738 0.22873 0.23039 0.23642 0.23808 0.24147 0.24260 0.24733 0.25016 0.25232 0.25617 0.26040 0.26213 0.26409 0.26545 0.27278 0.27443 0.28061 0.28346 0.29079 0.29623 0.29917 0.30317 0.30425 0.31429 0.31848 0.32267 0.32561 0.33087 0.33333 0.33755 0.33985 0.34255 0.34775 0.35200 0.35723 0.36793 0.37347 0.37598 0.37914 0.38179 0.39324 0.39694 0.40194 0.40407 0.41123 0.41575 0.42067 0.42439 0.43460 0.44350 0.46021 0.46456 0.46722 0.47697 0.48095 0.48933 0.49422 0.50306 0.51006 0.52100 0.54275 0.55664 0.56835 0.57934 0.58928 0.59839 0.60008 0.61337 0.61644 0.62474 0.63294 0.64065 0.64385 0.64745 0.65623 0.65848 0.66125 0.67050 0.67157 0.67316 0.68228 0.68344 0.68958 0.69206 0.69578 0.69999 0.70115 0.70482 0.71108 0.71301 0.71889 0.72470 0.73162 0.73290 0.74585 0.75196 0.75826 0.76073 0.76605 0.76834 0.78145 0.78993 0.79488 0.80070 0.80638 0.81863 0.82438 0.83955 0.84148 0.84670 0.86332 0.86766 0.87574 0.88462 0.88707 0.88948 0.89244 0.89434 0.89884 0.90071 0.90402 0.90929 0.91159 0.91524 0.91731 0.92400 0.92718 0.93115 0.94010 0.94250 0.95180 0.95500 0.95992 0.96422 0.97182 0.97817 0.98542 0.98799 0.99556 0.99855 1.00472 1.00591 1.01303 1.02243 1.03067 1.04125 1.04748 1.05279 1.05906 1.06050 1.06166 1.06990 1.08275 1.08704 1.09117 1.10050 1.10663 1.11623 1.12883 1.13437 1.14108 1.14701 1.14983 1.15753 1.17264 1.17469 1.17947 1.18610 1.19068 1.20079 1.20589 1.21427 1.21892 1.22188 1.23213 1.23819 1.24544 1.26074 1.26703 1.27215 1.28020 1.29071 1.29730 1.30294 1.31436 1.32106 1.32737 1.33396 1.34167 1.34863 1.35135 1.35905 1.36601 1.36930 1.38570 1.39335 1.39491 1.40866 1.42020 1.42244 1.42608 1.44160 1.44795 1.45333 1.45771 1.46187 1.47267 1.47533 1.47737 1.47969 1.48463 1.49282 1.50602 1.51014 1.51586 1.52466 1.53624 1.54287 1.55410 1.56600 1.57490 1.58698 1.59780 1.61657 1.63288 1.64416 1.64587 1.66525 1.67550 1.69220 1.70130 1.74631 1.75320 1.77955 1.78546 1.80076 1.82309 1.83772 1.84528 1.85260 1.85672 1.86257 1.86975 1.87486 1.88188 1.89155 1.90608 1.91100 1.91505 1.91840 1.93069 1.93683 1.94762 1.95251 1.95379 1.96144 1.97404 1.98555 1.98622 1.98634 1.99739 2.00256 2.00684 2.01175 2.02040 2.02979 2.03094 2.03505 2.04077 2.05114 2.05393 2.05465 2.05979 2.06062 2.06348 2.06892 2.07608 2.08766 2.09800 2.10380 2.11283 2.12847 2.13542 2.14002 2.14405 2.14984 2.15542 2.16270 2.16912 2.17706 2.18245 2.19045 2.20274 2.21223 2.22438 2.23416 2.24181 2.24804 2.26291 2.26932 2.27796 2.28846 2.30249 2.30629 2.30933 2.32462 2.34004 2.34349 2.35194 2.35240 2.36106 2.36374 2.37353 2.38002 2.39096 2.39678 2.40578 2.40868 2.41501 2.42323 2.43983 2.44481 2.45178 2.45681 2.46218 2.46519 2.46936 2.47127 2.48131 2.48532 2.49537 2.50136 2.51070 2.51252 2.51660 2.52224 2.52810 2.53741 2.53908 2.54596 2.54982 2.55755 2.57419 2.58261 2.58772 2.59285 2.60103 2.60926 2.61530 2.62506 2.63307 2.64045 2.64370 2.65530 2.66685 2.67180 2.68054 2.68945 2.69221 2.69293 2.69717 2.70416 2.70656 2.71744 2.72223 2.72545 2.72807 2.73577 2.74709 2.75396 2.75908 2.76546 2.77250 2.77391 2.78896 2.79418 2.80125 2.80915 2.81360 2.81740 2.82606 2.83252 2.84210 2.84543 2.85233 2.86084 2.88390 2.89789 2.90978 2.91913 2.93276 2.95232 2.96069 2.97405 2.98908 2.99923 3.01884 3.03648 3.04608 3.05349 3.06251 3.08823 3.09582 3.09982 3.11259 3.12683 3.14529 3.16719 3.20710 3.21207 3.22497 3.23656 3.26548 3.27086 3.28341 3.30038 3.30509 3.32304 3.33002 3.33923 3.34172 3.34652 3.36208 3.41072 3.42121 3.43227 3.44371 3.46580 3.47295 3.50066 3.50865 3.51776 3.58632 3.59196 3.59665 3.60558 3.60902 3.61375 3.62487 3.63871 3.71555 3.87692 3.96848 3.97377 3.98000 4.01669 40.42222 41.03702 41.19399 52.46747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 C C C C C C C H H H H C C N C H C C H H H N O Pd O O C H H C C C C H C C H H H C H H C C H H H C H H H C H H H 0.288849 0.248947 -0.116284 -0.156729 -0.152924 -0.175015 0.571499 0.151709 0.173202 0.177757 0.200764 0.263396 -0.138763 -0.549864 -0.116536 0.220728 0.061297 -0.125978 0.205775 0.223064 0.203518 -0.863228 -0.450333 0.615031 -0.619544 -0.536629 -0.422291 0.159193 0.174209 0.408782 0.019925 -0.142189 -0.149640 0.177408 -0.150948 -0.120259 0.168994 0.170694 0.171541 -0.125118 0.187758 0.512943 0.297271 -0.390076 0.143086 0.138301 0.131315 -0.399586 0.129601 0.151896 0.138165 -0.360157 0.169886 0.064485 0.141101 1.00000 -2.88509714e-01 3.36080513e+00 3.63658338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6191 7.3151 0.4140 7.5035 -101.9985 -149.7315 -172.9591 7.4529 12.7881 5.9009 39.5645 -8.1685 -31.3961 7.4529 12.7881 5.9009 51.9780 159.1911 16.7053 31.6941 62.0210 62.2266 4.5279 -26.1067 0.7570 65.9551 -6754.4520 -5748.3834 -1436.0536 210.0655 263.6419 -235.9436 63.8451 -74.3631 -18.2354 -2137.7267 -1443.6069 -1279.0848 18.2836 110.4065 90.9157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)