Gaussian 16 GINC-R1I4N7 GOAR Title Card Required ES64L-G16RevA.03 20-Nov-2017 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 123 C1[X(C20H17N2O3Pd)] C1[X(C20H17N2O3Pd)] RwB97XD Gen FOpt #p opt wb97xd/gen scrf=(smd,solvent=dichloromethane) pseudo=read freq 422.64559999999983 1 1 AuxInfo=1/1/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,38,35,37,34,42,30,33,26;25;24/E:;(3,4)(5,6);;/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;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:43C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHC3HHC3C3C3HC3C3HHHC3H/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;;s27;s27;s26s27;s27;s25;s30;s33;s34;s34;;s35s37;s35;s37;s38;s33s37;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /ichec/packages/gaussian/16a03/l1.exe "/ichec/work/scratch/tmp/1465011/Gau-10622.inp" -scrdir="/ichec/work/scratch/tmp/1465011/" nprocshared=24 mem=50GB #p opt wb97xd/gen scrf=(smd,solvent=dichloromethane) pseudo=read freq 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 Title Card Required 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 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 1 1 12 12 12 1 12 12 1 1 1 12 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 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 0 0 0 1 0 0 1 1 1 0 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 (Enter /ichec/packages/gaussian/16a03/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 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 27 27 27 27 30 33 33 34 34 35 35 37 37 37 38 42 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 28 32 30 28 29 30 31 33 34 42 35 36 38 39 38 40 42 41 43 1.3934 1.3828 1.3804 1.3918 1.3919 1.3882 1.0844 1.4068 1.0846 1.3911 1.0846 1.0833 1.4544 1.3046 1.3288 1.381 1.3571 1.3957 1.0837 1.3323 2.0343 1.387 1.084 1.3936 1.0847 1.0831 2.0515 1.9462 2.0033 0.9662 1.2378 1.1131 1.0974 1.518 1.0952 1.4908 1.4001 1.3996 1.3916 1.0857 1.393 1.0853 1.3949 1.0853 1.389 1.0856 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 14 22 25 24 28 28 28 29 29 30 24 26 26 27 30 30 34 33 33 35 34 34 38 38 38 40 35 35 37 33 33 37 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 24 25 27 27 27 27 27 27 28 30 30 30 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 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 28 28 28 32 29 30 31 30 31 31 27 27 33 33 34 42 42 35 36 36 38 39 39 40 42 42 37 41 41 37 43 43 123.7705 108.0394 128.19 120.9543 106.5345 132.511 116.3014 121.3701 122.3284 121.8575 119.2187 118.9238 122.077 118.9956 118.9274 115.0392 122.3176 122.6432 120.6261 124.6988 114.6747 125.8584 111.8787 122.2629 117.9426 120.3425 121.7149 119.9604 115.3873 124.6412 119.4723 119.9354 120.5921 120.8708 115.5116 123.6175 119.4895 121.362 119.1485 105.9005 142.0693 112.0291 104.8506 80.0751 90.8889 160.1561 86.445 101.5111 109.7618 115.9255 112.8291 102.7723 109.1457 104.6597 110.9982 104.4666 118.6259 121.5458 119.8274 122.3577 118.1307 119.5116 120.1253 120.8937 118.9663 120.0068 119.8128 120.1804 120.0933 119.9785 119.9282 120.1228 119.9076 119.9696 120.2464 119.0786 120.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 22 22 24 24 25 25 14 14 -1 -2 170.964 estimate D2E/DX2|estimate D2E/DX2 177.03 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 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 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 28 14 22 25 29 30 31 28 28 29 29 31 31 26 26 27 27 30 30 42 42 30 30 34 34 33 33 36 36 34 34 39 39 40 40 42 42 38 38 40 40 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 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 37 37 37 37 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 24 24 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 28 28 28 28 28 28 30 30 30 30 30 30 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 38 38 38 38 38 38 38 38 42 42 42 42 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 28 22 25 28 17 21 17 21 15 21 15 21 14 28 14 28 32 32 32 32 27 27 27 24 24 24 26 33 26 33 26 33 34 42 34 42 35 36 35 36 37 43 37 43 38 39 38 39 37 41 37 41 35 41 35 41 33 43 33 43 0.029 -179.8416 179.9763 0.1058 -0.0049 -179.9802 -179.9412 0.0835 -0.008 179.9363 -0.0439 -179.9282 179.7877 -0.0965 -0.1633 -179.7238 179.9874 0.4269 0.0381 -179.9558 179.9211 -0.0728 -0.0162 -179.9965 179.9778 -0.0026 -0.0015 179.9737 179.9789 -0.0459 -179.5368 0.3785 0.683 -179.4017 -179.6296 0.079 0.1715 179.8801 179.6871 -0.1047 179.778 -0.1191 -0.129 179.9738 -179.493 -0.6488 0.4258 179.27 -0.1861 179.9924 179.7095 -0.112 -0.3972 179.4553 -179.128 0.7245 0.5554 -176.4746 -47.3555 179.3383 2.3082 131.4273 0.2107 -179.7768 -179.969 0.0436 0.0829 -179.9294 -179.7573 0.2304 179.2144 -15.4051 -0.3296 165.0509 59.8039 -122.2914 -122.971 72.6201 179.9837 132.8952 -52.3578 -28.591 98.3005 -142.0901 -164.1189 16.2291 -33.7068 146.6413 81.1409 -98.5111 -161.8798 18.1098 17.7617 -162.2486 179.9966 1.4064 0.0071 -178.5831 179.2492 0.0634 -0.7608 -179.9467 0.7413 -179.283 179.3585 -0.6658 -0.7419 179.3495 179.2825 -0.6262 179.9478 -0.1436 -0.0109 179.8977 0.7638 179.9365 -179.195 -0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 104 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00219 0.00488 0.00740 0.00990 0.01104 0.01407 0.01628 0.01838 0.01930 0.01966 0.01995 0.02029 0.02084 0.02123 0.02144 0.02164 0.02169 0.02178 0.02179 0.02186 0.02200 0.02200 0.02230 0.02238 0.02254 0.02263 0.02283 0.02307 0.02382 0.02422 0.02451 0.02547 0.02617 0.02872 0.03060 0.04184 0.04792 0.05330 0.05864 0.07153 0.07676 0.11272 0.13004 0.14502 0.15043 0.15708 0.15908 0.15953 0.15978 0.16005 0.16010 0.16020 0.16022 0.16035 0.16041 0.16209 0.16509 0.16928 0.17454 0.17803 0.18740 0.21832 0.21992 0.22010 0.22041 0.22329 0.22725 0.22840 0.23773 0.24426 0.24917 0.25041 0.25324 0.25719 0.27056 0.27844 0.28996 0.32573 0.34072 0.34713 0.35113 0.35325 0.35369 0.35379 0.35381 0.35429 0.35454 0.35456 0.35522 0.35600 0.35640 0.35661 0.36103 0.36633 0.37042 0.39148 0.39913 0.41688 0.42570 0.43028 0.43861 0.43899 0.44124 0.45627 0.46282 0.46467 0.46823 0.46983 0.47091 0.47569 0.47865 0.47997 0.48512 0.48561 0.50327 0.54228 0.55833 0.56944 0.58742 0.60421 0.61191 1.03204 -1.05817645e-11 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 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 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 2.63424 2.61293 2.60487 2.63225 2.63606 2.62346 2.04597 2.65758 2.04949 2.62752 2.04951 2.04725 2.74824 2.46719 2.51173 2.61070 2.55996 2.63652 2.04754 2.51667 3.84937 2.62180 2.04869 2.63267 2.05060 2.04690 3.92665 3.66541 4.29389 1.83158 2.31396 2.08484 2.11365 2.86195 2.06170 2.80678 2.64770 2.64814 2.62774 2.05047 2.63271 2.05044 2.63615 2.05051 2.62316 2.05148 2.05001 2.16536 1.88616 2.23164 2.10295 1.86113 2.31909 2.03355 2.12389 2.12574 2.12845 2.07924 2.07549 2.12758 2.07872 2.07689 2.00847 2.13281 2.14190 2.11837 2.15922 2.00554 2.19300 1.95634 2.13385 2.05795 2.09937 2.12586 2.09519 2.01594 2.17203 2.08523 2.09398 2.10397 2.10928 2.01812 2.15579 2.08487 2.11775 2.08057 1.84244 2.50354 1.93645 1.82950 1.39757 1.54207 2.56557 1.57994 1.73322 1.90653 2.04586 1.89471 1.85682 1.88039 1.81683 1.97114 1.52156 2.09434 2.12255 2.06614 2.12939 2.06705 2.08664 2.09544 2.11048 2.07725 2.09481 2.09101 2.09736 2.09623 2.09344 2.09351 2.09806 2.09195 2.09317 2.09796 2.07983 2.10540 2.93964 3.14199 -0.00169 3.13571 -3.13771 -0.00031 0.00040 -3.13815 3.13527 -0.00327 0.00262 -3.13312 0.00180 -3.14123 -3.13430 0.00584 -0.00218 -3.09429 3.13448 0.04237 -0.00079 3.13950 -3.14094 -0.00065 -0.00046 3.13967 -3.14076 -0.00062 0.00066 3.13919 -3.13947 -0.00094 -3.12650 0.01518 0.02791 -3.11359 -3.12567 -0.01563 0.00417 3.11421 3.12518 -0.00435 3.14106 0.00066 -0.00063 -3.14104 3.14152 -0.00629 0.00002 3.13539 0.00036 -3.14102 3.14074 -0.00064 0.00087 -3.13999 -3.13391 0.00841 -0.00090 3.14029 -1.31656 3.13416 -0.00783 1.81850 0.00049 -3.14109 -3.14132 0.00029 -0.00112 3.14045 3.13968 -0.00193 3.09920 -0.59755 0.00865 2.59508 0.05982 -3.02396 -3.03701 0.66795 -3.08612 1.93346 -1.31513 -0.11539 2.01885 -2.13817 -1.90394 1.21944 0.32794 -2.83187 2.32453 -0.83527 3.04543 -0.08028 -0.07764 3.07984 -3.12513 0.01004 0.00041 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-0.00001 0.00003 -0.00002 -0.00002 -0.00016 0.00012 0.00005 -0.00024 -0.00002 0.00212 0.00451 -0.00417 -0.00019 0.00019 -0.00058 0.00115 -0.00063 -0.00012 0.00005 0.00053 -0.00002 0.00015 -0.00012 -0.00017 0.00012 0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00007 -0.00008 -0.00006 0.00007 -0.00001 -0.00026 0.00000 -0.00064 0.00026 -0.00090 -0.00001 0.00030 0.00009 0.00062 0.00040 -0.00001 -0.00028 0.00050 0.00082 -0.00067 -0.00036 0.00001 0.00187 0.00107 0.00293 -0.00009 0.00011 -0.00040 -0.00020 -0.00024 -0.00006 -0.00044 -0.00026 0.00013 0.00035 -0.00004 0.00018 -0.00008 0.00034 -0.00043 -0.00001 -0.00034 -0.00153 -0.00002 -0.00121 0.00035 0.00002 0.00000 0.00017 -0.00045 -0.00028 -0.00002 0.00111 0.00038 0.00151 0.00019 -0.00001 0.00001 -0.00019 -0.00003 0.00006 -0.00127 -0.00118 -0.00148 -0.00148 -0.00855 -0.00030 -0.00030 -0.00737 0.00013 0.00008 0.00034 0.00028 -0.00022 -0.00016 -0.00032 -0.00026 -0.00035 0.00052 0.00156 0.00244 0.00292 0.00485 0.00319 0.00184 -0.00138 -0.00720 -0.00711 0.00399 0.00280 0.00320 0.01017 0.01045 0.00959 0.00988 0.00909 0.00937 -0.00739 -0.00750 -0.00768 -0.00779 -0.00009 -0.00044 0.00002 -0.00033 0.00049 -0.00004 0.00039 -0.00014 -0.00041 -0.00016 -0.00007 0.00017 0.00040 0.00049 0.00016 0.00024 0.00024 0.00015 0.00000 -0.00009 -0.00040 0.00014 -0.00063 -0.00009 2.63427 2.61288 2.60485 2.63224 2.63606 2.62351 2.04590 2.65753 2.04950 2.62753 2.04951 2.04724 2.74813 2.46715 2.51159 2.61071 2.55991 2.63657 2.04762 2.51665 3.85023 2.62182 2.04868 2.63269 2.05060 2.04689 3.92694 3.66531 4.29294 1.83163 2.31390 2.08497 2.11381 2.86209 2.06155 2.80669 2.64768 2.64818 2.62776 2.05051 2.63270 2.05044 2.63618 2.05051 2.62313 2.05148 2.05004 2.16546 1.88611 2.23160 2.10286 1.86113 2.31919 2.03356 2.12413 2.12549 2.12849 2.07922 2.07548 2.12756 2.07875 2.07688 2.00844 2.13293 2.14181 2.11846 2.15910 2.00556 2.19290 1.95632 2.13396 2.05786 2.09943 2.12589 2.09513 2.01596 2.17208 2.08525 2.09394 2.10400 2.10930 2.01810 2.15578 2.08486 2.11777 2.08056 1.84242 2.50338 1.93657 1.82954 1.39733 1.54205 2.56770 1.58444 1.72905 1.90633 2.04605 1.89413 1.85797 1.87976 1.81672 1.97118 1.52209 2.09432 2.12269 2.06603 2.12921 2.06717 2.08670 2.09542 2.11052 2.07723 2.09479 2.09105 2.09734 2.09623 2.09347 2.09348 2.09807 2.09202 2.09309 2.09790 2.07990 2.10539 2.93938 3.14199 -0.00233 3.13596 -3.13861 -0.00032 0.00070 -3.13807 3.13589 -0.00287 0.00262 -3.13340 0.00231 -3.14042 -3.13498 0.00549 -0.00216 -3.09242 3.13555 0.04529 -0.00088 3.13961 -3.14134 -0.00085 -0.00070 3.13961 -3.14120 -0.00089 0.00080 3.13955 -3.13951 -0.00077 -3.12658 0.01552 0.02748 -3.11361 -3.12601 -0.01716 0.00415 3.11300 3.12553 -0.00433 3.14106 0.00083 -0.00108 -3.14131 3.14150 -0.00519 0.00040 3.13689 0.00055 -3.14104 3.14076 -0.00083 0.00084 -3.13993 -3.13518 0.00724 -0.00238 3.13881 -1.32512 3.13386 -0.00813 1.81113 0.00062 -3.14101 -3.14099 0.00057 -0.00134 3.14029 3.13936 -0.00220 3.09885 -0.59703 0.01021 2.59752 0.06274 -3.01911 -3.03382 0.66979 -3.08749 1.92626 -1.32223 -0.11140 2.02165 -2.13497 -1.89377 1.22990 0.33753 -2.82199 2.33362 -0.82590 3.03804 -0.08778 -0.08532 3.07205 -3.12522 0.00961 0.00042 3.13525 3.13066 -0.01268 0.00445 -3.13890 -0.00449 3.13706 -3.13945 0.00210 0.00373 -3.13867 -3.13781 0.00297 3.14073 -0.00005 0.00114 -3.13965 -0.00523 3.13814 3.13836 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.047611 0.011434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022330e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 27 27 27 27 30 33 33 34 34 35 35 37 37 37 38 42 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 28 32 30 28 29 30 31 33 34 42 35 36 38 39 38 40 42 41 43 1.394 1.3827 1.3784 1.3929 1.3949 1.3883 1.0827 1.4063 1.0845 1.3904 1.0846 1.0834 1.4543 1.3056 1.3291 1.3815 1.3547 1.3952 1.0835 1.3318 2.037 1.3874 1.0841 1.3931 1.0851 1.0832 2.0779 1.9397 2.2722 0.9692 1.2245 1.1033 1.1185 1.5145 1.091 1.4853 1.4011 1.4013 1.3905 1.0851 1.3932 1.085 1.395 1.0851 1.3881 1.0856 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 22 25 24 28 28 28 29 29 30 24 26 26 27 30 30 34 33 33 35 34 34 38 38 38 40 35 35 37 33 33 37 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 24 25 27 27 27 27 27 27 28 30 30 30 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 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 28 28 28 32 29 30 31 30 31 31 27 27 33 33 34 42 42 35 36 36 38 39 39 40 42 42 37 41 41 37 43 43 124.0662 108.0693 127.8637 120.4903 106.6351 132.874 116.5137 121.6901 121.7961 121.9513 119.1316 118.917 121.9013 119.1017 118.9969 115.077 122.2009 122.7218 121.3736 123.7139 114.9088 125.6495 112.0898 122.2607 117.9121 120.2852 121.8027 120.0457 115.505 124.4483 119.4748 119.9764 120.5488 120.8526 115.6298 123.5176 119.4541 121.3379 119.2079 105.5639 143.4424 110.9506 104.8224 80.0747 88.3541 146.9964 90.5238 99.306 109.2361 117.2192 108.559 106.3879 107.7384 104.0969 112.9378 87.1788 119.997 121.6131 118.3814 122.0049 118.4332 119.5558 120.0598 120.9215 119.0176 120.0238 119.8062 120.1701 120.1052 119.9455 119.9492 120.2102 119.8601 119.9296 120.2041 119.1654 120.6304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 22 24 25 14 -1 168.4288 -DE/DX|=|0.0 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 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 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 28 14 22 25 29 30 31 28 28 29 29 31 31 26 26 27 27 30 30 42 42 30 30 34 34 33 33 36 36 34 34 39 39 40 40 42 42 38 38 40 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 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 37 37 37 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 24 24 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 28 28 28 28 28 28 30 30 30 30 30 30 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 38 38 38 38 38 38 38 38 42 42 42 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 28 22 25 28 17 21 17 21 15 21 15 21 14 28 14 28 32 32 32 32 27 27 27 24 24 24 26 33 26 33 26 33 34 42 34 42 35 36 35 36 37 43 37 43 38 39 38 39 37 41 37 41 35 41 35 41 33 43 33 -0.0969 179.6627 -179.7774 -0.0178 0.0227 -179.8029 179.638 -0.1876 0.1504 -179.5144 0.1033 -179.9794 -179.5824 0.3348 -0.1248 -177.2899 179.5925 2.4274 -0.0453 179.8801 -179.9625 -0.037 -0.0266 179.8898 -179.9522 -0.0358 0.0381 179.8626 -179.8785 -0.0539 -179.1353 0.8699 1.5989 -178.3958 -179.0877 -0.8953 0.2389 178.4313 179.0598 -0.249 179.9695 0.0377 -0.0363 -179.9681 179.996 -0.3607 0.0011 179.6444 0.0206 -179.9673 179.9513 -0.0365 0.05 -179.9082 -179.5597 0.4821 -0.0515 179.9256 -75.4335 179.5742 -0.4488 104.1921 0.0278 -179.971 -179.9844 0.0168 -0.0644 179.9344 179.8904 -0.1108 177.5712 -34.2373 0.4955 148.687 3.4275 -173.26 -174.0077 38.2707 -176.8215 110.7791 -75.3512 -6.6112 115.6714 -122.5083 -109.0876 69.8689 18.7894 -162.2541 133.1859 -47.8577 174.4905 -4.5995 -4.4483 176.4617 -179.0567 0.5754 0.0233 179.6554 179.3454 -0.7244 0.2326 -179.8372 -0.234 179.7494 -179.873 0.1104 0.1909 -179.8604 -179.7925 0.1563 179.9373 -0.0114 0.0651 -179.8837 -0.2767 179.7941 179.8508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (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 33 34 35 37 38 42 8 9 10 11 16 19 20 21 28 29 31 32 36 39 40 41 43 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 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 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 43 43 43 1.00e+00 60 F Grimme-D2 -0.0343732173 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 0 422.64559999999983 AuxInfo=1/1/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,38,35,37,34,42,30,33,26;25;24/E:;(3,4)(5,6);;/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;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:43C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHC3HHC3C3C3HC3C3HHHC3H/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;;s27;s27;s26s27;s27;s25;s30;s33;s34;s34;;s35s37;s35;s37;s38;s33s37;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.393352 0.000000 2.423570 1.391850 0.000000 2.724101 2.361522 1.388246 0.000000 2.339989 2.747983 2.442913 1.406778 0.000000 1.382806 2.448593 2.878253 2.447988 1.391084 0.000000 2.147436 2.152817 3.526638 4.446148 4.435204 3.501179 0.000000 3.412114 2.164345 1.084352 2.170963 3.435762 3.962579 4.092087 0.000000 3.808299 3.352387 2.138602 1.084613 2.152049 3.414372 5.481185 2.497758 0.000000 3.332247 3.832169 3.410387 2.152776 1.084552 2.137964 5.465243 4.315599 2.457076 0.000000 2.165066 3.433501 3.961549 3.440918 2.175893 1.083335 4.051279 5.045850 4.319960 2.500315 0.000000 3.564281 3.549545 4.879183 5.882285 5.879622 4.874781 1.454442 5.295067 6.900214 6.895756 5.285611 0.000000 4.346578 4.672694 6.051527 6.909777 6.678459 5.496530 2.525013 6.575417 7.967877 7.615063 5.654383 1.380985 0.000000 4.434675 4.001168 5.148112 6.348204 6.620731 5.809984 2.329869 5.289364 7.273465 7.685632 6.376947 1.357129 2.397875 0.000000 5.708669 5.905351 7.253025 8.203471 8.047182 6.887158 3.761779 7.663669 9.242963 8.999247 7.044734 2.379347 1.395663 2.760737 0.000000 4.156085 4.797341 6.186395 6.851203 6.402085 5.110248 2.791056 6.859977 7.932761 7.247418 5.071562 2.143235 1.083670 3.372811 2.170800 0.000000 5.721779 5.333271 6.460872 7.677780 7.941636 7.085026 3.584143 6.537687 8.592519 9.001124 7.584913 2.328674 2.759700 1.332291 2.401874 3.842792 0.000000 6.288106 6.179539 7.427611 8.539013 8.603895 7.580795 4.171184 7.646648 9.519260 9.620206 7.903516 2.725209 2.403421 2.371199 1.386992 3.397746 1.393630 0.000000 6.470474 6.817389 8.188805 9.061436 8.785903 7.551081 4.665107 8.660403 10.120309 9.686114 7.574209 3.367288 2.152434 3.844758 1.084027 2.506357 3.390485 2.151564 0.000000 6.454954 5.870290 6.852791 8.149659 8.571135 7.835978 4.375795 6.760054 8.988545 9.648479 8.425112 3.283184 3.842328 2.048509 3.408891 4.924522 1.084699 2.189209 4.322774 0.000000 7.371119 7.236854 8.460209 9.598205 9.685307 8.662325 5.251247 8.626742 10.565795 10.703155 8.969231 3.807762 3.396299 3.339285 2.158827 4.313035 2.141433 1.083101 2.502385 2.522083 0.000000 2.232226 1.391939 2.548141 3.720701 4.107865 3.565625 1.304641 2.898635 4.653631 5.190988 4.392234 2.398086 3.687735 2.628364 4.772898 4.081501 3.957104 4.879478 5.761841 4.479761 5.915280 0.000000 1.380378 2.244568 3.565908 4.084837 3.671651 2.485539 1.328829 4.408197 5.168867 4.595202 2.820510 2.466094 3.020000 3.593220 4.405352 2.776103 4.768026 5.122936 5.114253 5.638113 6.199928 2.217059 0.000000 4.283503 3.263567 3.957590 5.320216 5.998347 5.602398 2.813991 3.737641 6.057896 7.078035 6.443238 2.889165 4.222925 2.034260 4.790263 5.021443 2.999065 4.301076 5.873773 3.036393 5.140267 2.051507 4.071632 0.000000 6.213553 5.201274 5.774150 7.158811 7.922043 7.544004 4.551981 5.354212 7.800216 8.996643 8.364434 4.129832 5.221390 2.837011 5.288627 6.207441 2.947554 4.316262 6.320213 2.285674 4.801401 3.983937 5.868470 1.946169 0.000000 7.769831 6.421517 6.209235 7.455434 8.650887 8.829993 6.883786 5.286806 7.637774 9.589613 9.850290 7.046144 8.330291 5.973261 8.640858 9.187467 6.376211 7.759694 9.701749 5.722849 8.243858 5.794347 8.006662 4.180436 3.467371 0.000000 5.435912 4.067894 3.859818 5.152525 6.296836 6.459346 4.817366 3.008745 5.463026 7.261178 7.487624 5.315342 6.684654 4.552331 7.309995 7.386200 5.388654 6.750052 8.393465 5.123399 7.493670 3.605397 5.808137 2.523155 3.068434 2.374234 0.000000 4.596478 3.253149 3.195350 4.533166 5.583069 5.653279 3.996623 2.504996 4.975466 6.580491 6.662697 4.592386 5.964504 3.977162 6.687975 6.608212 4.951212 6.257694 7.762533 4.854357 7.079552 2.777081 4.954034 2.003287 3.058885 3.292969 1.113117 0.000000 5.509728 4.213989 4.177954 5.477834 6.533140 6.588546 4.719297 3.454311 5.862270 7.516702 7.577002 5.092174 6.422835 4.278096 6.982328 7.158106 5.043288 6.387449 8.054475 4.761125 7.102365 3.613015 5.758984 2.399353 2.843797 2.546934 1.097411 1.873892 0.000000 6.785093 5.436400 5.240770 6.504717 7.674828 7.837806 5.972763 4.349475 6.739069 8.624963 8.857091 6.242504 7.561040 5.267116 7.986197 8.366556 5.830578 7.219486 9.060365 5.316673 7.808086 4.847986 7.057343 3.369727 3.045996 1.237790 1.518038 2.203331 2.145109 0.000000 5.502125 4.114456 3.544311 4.681078 5.950380 6.339579 5.300175 2.536366 4.800590 6.827405 7.406533 6.018140 7.397182 5.418580 8.144849 7.998586 6.357181 7.690214 9.221348 6.163562 8.481537 4.015464 6.112120 3.408306 4.156036 2.855050 1.095216 1.725561 1.735558 2.166904 0.000000 6.672564 5.591815 6.036684 7.418282 8.262056 7.970774 5.119377 5.517766 7.988215 9.322705 8.826730 4.771990 5.873057 3.505365 5.931780 6.849710 3.594176 4.933719 6.951716 2.870304 5.358684 4.458436 6.414137 2.448014 0.966229 2.953697 2.954565 3.279756 2.494467 2.854679 3.985485 0.000000 7.138610 5.857036 5.699217 6.911015 8.032462 8.172317 6.317135 4.878371 7.147308 8.963816 9.161335 6.540842 7.800573 5.594122 8.187188 8.596388 6.092628 7.422012 9.231732 5.583624 7.974076 5.272633 7.375026 3.886386 3.488584 2.384425 2.603504 2.724150 3.442214 1.490807 3.184764 3.632785 0.000000 6.517392 5.315881 5.105733 6.200914 7.264895 7.443075 5.948380 4.389742 6.431604 8.147801 8.407510 6.349891 7.590041 5.631405 8.128448 8.266532 6.301793 7.553464 9.150785 5.999401 8.208027 4.924570 6.851186 4.012133 4.155923 3.636184 3.022859 2.661004 4.034914 2.533167 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8.618052 8.061001 9.030204 10.331745 10.793595 9.479609 7.062331 8.899056 11.101401 11.839137 9.854933 11.147501 8.934219 11.557188 11.906690 9.413201 10.752946 12.603032 8.811001 11.240473 8.316827 10.436604 7.111316 6.758405 4.188974 4.994164 5.245238 5.846759 3.762610 5.130686 5.965868 2.418227 2.790867 2.417172 3.875812 0.000000 9.698991 8.402332 7.712324 8.528979 9.823813 10.395618 9.477568 6.743678 8.299024 10.507861 11.430771 10.013244 11.313030 9.241864 11.853755 11.977895 9.863234 11.183020 12.896556 9.387682 11.760561 8.294673 10.302386 7.398265 7.376319 5.006357 5.191909 5.290452 6.183652 4.274181 5.124422 6.680608 2.789456 2.411054 1.393170 3.387804 1.394992 0.000000 8.453657 7.271010 6.430521 7.013625 8.252279 8.945330 8.630803 5.574901 6.693653 8.824120 9.945502 9.407428 10.690721 8.902870 11.439538 11.191625 9.747282 11.006950 12.462644 9.500473 11.732504 7.460866 9.228941 7.101772 7.623925 5.740868 4.964676 4.831091 6.052724 4.669271 4.611862 7.117724 3.400922 2.147298 1.085048 2.456236 3.400989 2.153526 0.000000 11.009889 9.662652 9.125747 10.102981 11.409680 11.863838 10.454138 8.120191 9.960058 12.179360 12.909184 10.756099 12.028605 9.772592 12.360868 12.825427 10.155701 11.484153 13.395567 9.478185 11.899960 9.310574 11.448718 7.996820 7.455263 4.843754 5.955472 6.238767 6.738183 4.626211 6.138679 6.624056 3.401505 3.875948 3.400298 4.960874 1.085084 2.154508 4.297175 0.000000 10.587404 9.320405 8.574811 9.297800 10.583490 11.215776 10.452634 7.624864 8.993257 11.205553 12.238938 11.014808 12.302148 10.270460 12.852335 12.944616 10.890399 12.194389 13.885249 10.417834 12.764141 9.277112 11.232265 8.448724 8.434309 6.069753 6.250468 6.307843 7.254845 5.359726 6.130855 7.744249 3.875055 3.393649 2.150691 4.279930 2.153069 1.085599 2.478988 2.480903 0.000000 9.030300 7.670441 7.238239 8.330522 9.607221 9.960415 8.389071 6.249962 8.320130 10.452274 11.003492 8.691779 9.987645 7.714501 10.362030 10.785012 8.167170 9.525882 11.415985 7.543035 10.011087 7.243002 9.417103 5.886228 5.444773 2.802261 3.849975 4.217638 4.598650 2.480292 4.148782 4.618851 1.401338 2.421535 2.788912 3.412301 1.388115 2.409581 3.873955 2.146667 3.392588 0.000000 9.461709 8.105342 7.791130 8.959067 10.210191 10.475139 8.624303 6.822236 9.016247 11.099820 11.506531 8.778491 10.039357 7.691110 10.290453 10.904111 7.996191 9.346387 11.331318 7.262350 9.739837 7.533407 9.736349 5.953648 5.187447 2.477186 4.165516 4.637158 4.698188 2.661537 4.622003 4.287785 2.149946 3.400317 3.873669 4.305583 2.153637 3.397612 4.958707 2.482547 4.294976 1.084819 0.000000 C20H17N2O3Pd(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 0 422.64559999999983 AuxInfo=1/1/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,38,35,37,34,42,30,33,26;25;24/E:;(3,4)(5,6);;/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;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:43C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHC3HHC3C3C3HC3C3HHHC3H/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;;s27;s27;s26s27;s27;s25;s30;s33;s34;s34;;s35s37;s35;s37;s38;s33s37;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2450356 0.1110995 0.0797345 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= 519 519 519 519 519 MxSgAt= 43 MxSgA2= 43. 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= 517 517 517 517 517 MxSgAt= 43 MxSgA2= 43. 1 -4.60117676e+00 2.17448571e-01 1.35797145e+00 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 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 1 1 6 6 6 1 6 6 1 1 1 6 1 -0.000002491 0.000011712 0.000005032 0.000050672 -0.000013304 0.000181540 -0.000036649 0.000014519 -0.000025048 -0.000015612 0.000008655 -0.000002039 -0.000015846 0.000016843 0.000005044 -0.000012893 0.000019652 -0.000001392 -0.000068646 0.000030875 -0.000134053 -0.000014768 0.000006635 -0.000021422 -0.000023187 0.000009632 -0.000000724 -0.000018258 0.000017316 0.000008189 -0.000006251 0.000020418 0.000017879 -0.000134819 0.000047995 -0.000317698 -0.000004148 0.000010741 -0.000054124 0.000279511 -0.000102045 0.000790028 0.000012713 0.000014843 0.000002224 0.000013033 0.000015970 0.000020519 -0.000040240 0.000025687 -0.000171827 0.000013056 0.000008738 -0.000013141 0.000026772 0.000013399 0.000024245 0.000024951 -0.000000381 0.000031803 0.000022373 0.000004984 0.000005113 -0.000084490 0.000038585 -0.000139263 0.000023367 0.000023224 0.000015845 0.000075398 -0.000104887 0.000477455 0.000041108 -0.000116668 0.000128903 -0.013490529 -0.006717993 0.019767532 0.001511254 0.001248975 -0.002559159 0.000332186 0.000422474 0.000110999 0.000132618 -0.000249796 -0.000287642 0.011211246 0.005826126 -0.016311406 0.000190381 -0.000480220 0.001390629 -0.000028935 0.000042946 -0.000068218 -0.000143213 -0.000013371 -0.002771124 -0.000341370 -0.000221859 0.000137325 -0.000237781 -0.000070220 -0.000301804 -0.000004856 -0.000037223 -0.000009508 -0.000001032 0.000022250 -0.000091964 0.000138695 0.000087683 -0.000067231 -0.000014424 -0.000008535 -0.000074038 -0.000010099 -0.000036954 -0.000033307 0.000004026 -0.000019037 -0.000028777 0.000811460 0.000314500 0.000006774 -0.000164283 -0.000132886 0.000357830 0.019767532 0.002875867 (Enter /ichec/packages/gaussian/16a03/l716.exe) Closed 1 1 1 -1235.02606533530 -1235.02642442802 -0.000359092717 -1235.02645651602 -0.000032088001 -1235.02645805793 -0.000001541909 -1235.02645827253 -0.000000214604 -1235.02645831312 -0.000000040593 -1235.02645832309 -0.000000009966 -1235.02645832638 -0.000000003296 -1235.02645832817 -0.000000001787 -1235.02645832857 -0.000000000401 -1235.02645832858 -0.000000000004 -1235.02645832861 -0.000000000039 -1235.02645832861 0.000000000008 -1235.02645833 13 1.147715181885e+03 -7.566529169343e+03 2.813410593950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710308674 LenY= 6710028304 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 /ichec/packages/gaussian/16a03/l716.exe) PT612898.700S 2017-11-20T21:59:16.000Z 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 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 H H C C C H C C H H H C H 0.289765 0.249727 -0.146969 -0.153150 -0.150010 -0.172670 0.580286 0.188825 0.178437 0.180813 0.204442 0.275165 -0.129141 -0.596980 -0.112176 0.228302 0.098010 -0.134812 0.212126 0.242993 0.211820 -0.656723 -0.459130 0.676373 -0.636996 -0.563273 -0.505409 0.154181 0.226606 0.452841 0.247347 0.365121 0.029663 -0.153149 -0.152727 0.165423 -0.148770 -0.127358 0.164437 0.165193 0.165897 -0.133887 0.179538 1.00000 -19.40252 -19.29199 -19.25522 -14.55306 -14.53757 -10.45848 -10.42218 -10.40549 -10.39617 -10.37982 -10.37304 -10.35435 -10.35355 -10.34446 -10.34132 -10.33311 -10.33288 -10.32681 -10.32455 -10.32393 -10.32140 -10.31624 -10.31615 -10.31192 -10.31068 -3.63219 -2.31835 -2.31168 -2.27278 -1.30048 -1.17452 -1.12793 -1.09261 -1.04679 -0.99672 -0.97706 -0.95216 -0.94071 -0.90009 -0.88726 -0.87712 -0.86410 -0.85677 -0.80272 -0.79074 -0.75382 -0.74575 -0.74325 -0.73424 -0.71271 -0.67740 -0.66350 -0.64855 -0.63661 -0.63161 -0.62275 -0.62083 -0.60297 -0.58471 -0.57966 -0.57476 -0.57199 -0.56003 -0.55781 -0.55647 -0.55515 -0.54953 -0.54240 -0.53353 -0.52842 -0.52279 -0.51740 -0.50425 -0.49436 -0.49288 -0.49136 -0.47685 -0.47678 -0.46409 -0.46233 -0.46006 -0.44998 -0.43539 -0.43406 -0.42923 -0.42469 -0.40432 -0.39667 -0.38169 -0.36733 -0.36349 -0.35463 -0.34770 -0.34509 -0.34383 -0.32942 -0.04660 -0.04259 -0.01060 0.00357 0.03413 0.03930 0.05166 0.05223 0.05753 0.06565 0.06983 0.08946 0.09885 0.12001 0.14137 0.14836 0.15635 0.16992 0.17241 0.17479 0.17748 0.18254 0.18484 0.19192 0.19654 0.19999 0.20469 0.21183 0.21709 0.21763 0.22721 0.23122 0.23320 0.23794 0.23956 0.24201 0.24686 0.24919 0.25050 0.25378 0.26123 0.26309 0.26576 0.27129 0.27645 0.27978 0.28711 0.29142 0.29832 0.30221 0.30872 0.31458 0.31827 0.32090 0.32458 0.33579 0.34051 0.34216 0.34667 0.35005 0.35132 0.36902 0.37223 0.37858 0.38069 0.38692 0.39762 0.40045 0.40283 0.41267 0.41918 0.42717 0.44798 0.45165 0.46146 0.46415 0.47418 0.47733 0.48468 0.49550 0.51679 0.52405 0.55076 0.57490 0.58502 0.59843 0.60074 0.60375 0.60610 0.62047 0.62578 0.63286 0.63892 0.64958 0.65165 0.65847 0.66561 0.67056 0.67510 0.67863 0.68006 0.68366 0.68874 0.69127 0.69576 0.69630 0.70397 0.71148 0.71349 0.72555 0.73511 0.73650 0.74369 0.75150 0.76260 0.76867 0.77536 0.77833 0.78213 0.79476 0.79796 0.80791 0.81370 0.82649 0.83816 0.84907 0.85804 0.86570 0.87186 0.87809 0.88034 0.88630 0.89120 0.89650 0.90184 0.90901 0.91433 0.91713 0.92015 0.92351 0.93871 0.94222 0.94693 0.95724 0.96516 0.97053 0.97824 0.99649 1.00074 1.00467 1.02092 1.02617 1.03611 1.04026 1.04696 1.05167 1.05947 1.06941 1.07664 1.08547 1.09519 1.10413 1.11106 1.11786 1.12438 1.13709 1.14521 1.15234 1.15678 1.16610 1.17020 1.18356 1.19215 1.20317 1.20466 1.21206 1.21705 1.22805 1.23992 1.24262 1.25016 1.26135 1.26940 1.27711 1.28058 1.28763 1.29832 1.31150 1.31769 1.32273 1.33110 1.33777 1.34439 1.34806 1.35745 1.38283 1.38595 1.39525 1.39943 1.40557 1.41504 1.43291 1.43809 1.43955 1.45116 1.45346 1.45572 1.45935 1.46664 1.46890 1.47373 1.48737 1.48833 1.49209 1.50397 1.51447 1.53295 1.54656 1.55139 1.57336 1.58228 1.60868 1.61586 1.63521 1.66045 1.68786 1.70682 1.74492 1.75351 1.78333 1.80502 1.83656 1.84030 1.84749 1.85039 1.85435 1.85831 1.86365 1.87085 1.88642 1.90486 1.90851 1.91445 1.92467 1.94219 1.95048 1.95187 1.96903 1.97659 1.98472 1.98614 1.99138 1.99973 2.00562 2.02148 2.02188 2.02525 2.03784 2.04032 2.04697 2.05109 2.05400 2.05694 2.05814 2.07494 2.08312 2.08825 2.09213 2.09822 2.10429 2.11742 2.12905 2.13160 2.13671 2.15389 2.16698 2.17919 2.18422 2.18689 2.20832 2.22859 2.23479 2.25007 2.27153 2.28340 2.29751 2.31701 2.33338 2.34661 2.34900 2.35222 2.35324 2.36775 2.37257 2.38946 2.39407 2.39587 2.41570 2.43749 2.44313 2.45193 2.45573 2.45681 2.46208 2.47570 2.48233 2.49026 2.49089 2.49522 2.49898 2.51620 2.52488 2.53092 2.53587 2.53595 2.54571 2.56131 2.57444 2.57905 2.58130 2.59747 2.60619 2.61173 2.62114 2.62495 2.63154 2.63805 2.64849 2.66632 2.67435 2.67847 2.68139 2.68388 2.68992 2.69688 2.69945 2.70915 2.72000 2.72710 2.73653 2.74149 2.75826 2.76008 2.77317 2.78226 2.79117 2.79604 2.80672 2.80806 2.82448 2.82986 2.83333 2.83517 2.84886 2.87027 2.89219 2.90797 2.92004 2.93241 2.93923 2.98029 2.98496 3.01597 3.04399 3.05623 3.07980 3.09763 3.12655 3.13274 3.14641 3.16567 3.20215 3.24583 3.26739 3.27457 3.28518 3.30354 3.31653 3.33139 3.33213 3.35460 3.35500 3.36759 3.39719 3.42298 3.43825 3.47316 3.49863 3.52795 3.53407 3.58392 3.60141 3.61507 3.62180 3.75980 3.96413 3.97054 4.01730 40.16762 41.00822 41.11502 52.31961 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 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 H H C C C H C C H H H C H 0.288435 0.244912 -0.145363 -0.153702 -0.151216 -0.172177 0.577225 0.184230 0.177011 0.180113 0.203433 0.278046 -0.132670 -0.583100 -0.112479 0.226814 0.096965 -0.134891 0.210630 0.245033 0.210399 -0.634528 -0.459274 0.667880 -0.716277 -0.555488 -0.531168 0.243409 0.205392 0.466368 0.239337 0.384902 0.012809 -0.144135 -0.151843 0.165079 -0.150738 -0.122924 0.164854 0.166864 0.168204 -0.140436 0.184066 1.00000 -3.18232776e+00 -2.17778953e+00 9.95454302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0887 -5.5354 2.5302 10.1227 -69.6825 -118.8057 -161.9649 -24.3334 -2.6972 7.0727 47.1351 -1.9880 -45.1472 -24.3334 -2.6972 7.0727 -59.8982 -36.1033 -22.2875 -152.2914 67.3206 96.3182 -12.0650 17.0615 15.1786 -27.3250 -8174.9885 -3824.6055 -511.4366 -403.8204 112.2649 -111.6760 92.4214 -10.1935 -35.9080 -2055.2614 -1981.4961 -958.7150 -9.3203 -57.3809 -65.6204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1235.0264583 6.924E-9 1.117E-5 23.4875158,10.3627936,-33.8503095,-24.4443131,5.7254744,-2.1617275 C01 [X(C20H17N2O3Pd1)] -3.6788217 -1.1414978 1.0120079 0.000002188 -0.000004518 0.000020699 0.000001117 -0.000004037 0.000015134 0.000002415 -0.000003423 0.000018184 0.000004483 -0.000003586 0.000026768 0.000005425 -0.000004100 0.000032035 0.000004254 -0.000004690 0.000028921 -0.000001329 -0.000004656 0.000007754 0.000001748 -0.000002955 0.000014345 0.000005445 -0.000003243 0.000029522 0.000007115 -0.000004247 0.000038570 0.000004998 -0.000005126 0.000032856 -0.000003600 -0.000005000 0.000000921 -0.000003623 -0.000005436 0.000001217 -0.000005071 -0.000005020 -0.000005992 -0.000005936 -0.000005895 -0.000006378 -0.000002330 -0.000005764 0.000006898 -0.000007140 -0.000004811 -0.000013312 -0.000007577 -0.000005643 -0.000013693 -0.000006164 -0.000006279 -0.000006401 -0.000008410 -0.000004909 -0.000018812 -0.000009283 -0.000005836 -0.000019457 -0.000001548 -0.000004172 0.000006845 0.000000718 -0.000004896 0.000015670 -0.000003608 -0.000003868 -0.000004968 -0.000007305 -0.000003868 -0.000017123 -0.000006668 -0.000002812 -0.000017547 -0.000001857 -0.000001889 -0.000003376 0.000001294 0.000003640 -0.000003413 -0.000005859 -0.000006418 -0.000004378 -0.000002547 0.000000831 -0.000011880 -0.000001223 -0.000002206 0.000001333 -0.000007725 -0.000004080 -0.000018480 0.000001127 0.000005867 -0.000011781 0.000005471 0.000009645 -0.000004974 0.000008932 0.000014556 -0.000005343 0.000006265 0.000008498 0.000000434 0.000003787 0.000012265 -0.000018852 0.000008220 0.000015866 -0.000012272 0.000012466 0.000017427 -0.000000197 0.000003152 0.000013298 -0.000024400 0.000010945 0.000019838 -0.000012560 0.000000348 0.000007277 -0.000018723 -0.000003111 0.000004375 -0.000023795 422.64559999999983 AuxInfo=1/1/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,38,35,37,34,42,30,33,26;25;24/E:;(3,4)(5,6);;/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;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:43C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHC3HHC3C3C3HC3C3HHHC3H/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;;s27;s27;s26s27;s27;s25;s30;s33;s34;s34;;s35s37;s35;s37;s38;s33s37;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-R1I4N7 GOAR Title Card Required ES64L-G16RevA.03 123 C1[X(C20H17N2O3Pd)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas 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 0 422.64559999999983 AuxInfo=1/1/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,38,35,37,34,42,30,33,26;25;24/E:;(3,4)(5,6);;/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;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:43C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHC3HHC3C3C3HC3C3HHHC3H/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;;s27;s27;s26s27;s27;s25;s30;s33;s34;s34;;s35s37;s35;s37;s38;s33s37;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 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 1 1 12 12 12 1 12 12 1 1 1 12 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 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 0 0 0 1 0 0 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 237.3600000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 (Enter /ichec/packages/gaussian/16a03/l101.exe) Structure from the checkpoint file: "/ichec/work/scratch/tmp/1465011/Gau-10623.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 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 27 27 27 27 30 33 33 34 34 35 35 37 37 37 38 42 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 28 32 30 28 29 30 31 33 34 42 35 36 38 39 38 40 42 41 43 1.394 1.3827 1.3784 1.3929 1.3949 1.3883 1.0827 1.4063 1.0845 1.3904 1.0846 1.0834 1.4543 1.3056 1.3291 1.3815 1.3547 1.3952 1.0835 1.3318 2.037 1.3874 1.0841 1.3931 1.0851 1.0832 2.0779 1.9397 2.2722 0.9692 1.2245 1.1033 1.1185 1.5145 1.091 1.4853 1.4011 1.4013 1.3905 1.0851 1.3932 1.085 1.395 1.0851 1.3881 1.0856 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 14 22 25 24 28 28 28 29 29 30 24 26 26 27 30 30 34 33 33 35 34 34 38 38 38 40 35 35 37 33 33 37 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 24 25 27 27 27 27 27 27 28 30 30 30 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 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 28 28 28 32 29 30 31 30 31 31 27 27 33 33 34 42 42 35 36 36 38 39 39 40 42 42 37 41 41 37 43 43 124.0662 108.0693 127.8637 120.4903 106.6351 132.874 116.5137 121.6901 121.7961 121.9513 119.1316 118.917 121.9013 119.1017 118.9969 115.077 122.2009 122.7218 121.3736 123.7139 114.9088 125.6495 112.0898 122.2607 117.9121 120.2852 121.8027 120.0457 115.505 124.4483 119.4748 119.9764 120.5488 120.8526 115.6298 123.5176 119.4541 121.3379 119.2079 105.5639 143.4424 110.9506 104.8224 80.0747 88.3541 146.9964 90.5238 99.306 109.2361 117.2192 108.559 106.3879 107.7384 104.0969 112.9378 87.1788 119.997 121.6131 118.3814 122.0049 118.4332 119.5558 120.0598 120.9215 119.0176 120.0238 119.8062 120.1701 120.1052 119.9455 119.9492 120.2102 119.8601 119.9296 120.2041 119.1654 120.6304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 22 22 24 24 25 25 14 14 -1 -2 168.4288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.023 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 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 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 28 14 22 25 29 30 31 28 28 29 29 31 31 26 26 27 27 30 30 42 42 30 30 34 34 33 33 36 36 34 34 39 39 40 40 42 42 38 38 40 40 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 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 37 37 37 37 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 24 24 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 28 28 28 28 28 28 30 30 30 30 30 30 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 38 38 38 38 38 38 38 38 42 42 42 42 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 28 22 25 28 17 21 17 21 15 21 15 21 14 28 14 28 32 32 32 32 27 27 27 24 24 24 26 33 26 33 26 33 34 42 34 42 35 36 35 36 37 43 37 43 38 39 38 39 37 41 37 41 35 41 35 41 33 43 33 43 -0.0969 179.6627 -179.7774 -0.0178 0.0227 -179.8029 179.638 -0.1876 0.1504 -179.5144 0.1033 -179.9794 -179.5824 0.3348 -0.1248 -177.2899 179.5925 2.4274 -0.0453 179.8801 -179.9625 -0.037 -0.0266 179.8898 -179.9522 -0.0358 0.0381 179.8626 -179.8785 -0.0539 -179.1353 0.8699 1.5989 -178.3958 -179.0877 -0.8953 0.2389 178.4313 179.0598 -0.249 179.9695 0.0377 -0.0363 -179.9681 179.996 -0.3607 0.0011 179.6444 0.0206 -179.9673 179.9513 -0.0365 0.05 -179.9082 -179.5597 0.4821 -0.0515 179.9256 -75.4335 179.5742 -0.4488 104.1921 0.0278 -179.971 -179.9844 0.0168 -0.0644 179.9344 179.8904 -0.1108 177.5712 -34.2373 0.4955 148.687 3.4275 -173.26 -174.0077 38.2707 -176.8215 110.7791 -75.3512 -6.6112 115.6714 -122.5083 -109.0876 69.8689 18.7894 -162.2541 133.1859 -47.8577 174.4905 -4.5995 -4.4483 176.4617 -179.0567 0.5754 0.0233 179.6554 179.3454 -0.7244 0.2326 -179.8372 -0.234 179.7494 -179.873 0.1104 0.1909 -179.8604 -179.7925 0.1563 179.9373 -0.0114 0.0651 -179.8837 -0.2767 179.7941 179.8508 -0.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00207 0.00399 0.00671 0.00818 0.00949 0.01126 0.01342 0.01471 0.01536 0.01622 0.01734 0.01769 0.01787 0.01818 0.01856 0.02035 0.02108 0.02160 0.02199 0.02323 0.02392 0.02461 0.02486 0.02563 0.02592 0.02611 0.02791 0.02848 0.02887 0.02906 0.02908 0.03063 0.03173 0.03372 0.03512 0.03687 0.04068 0.04535 0.05030 0.05575 0.06317 0.08813 0.09773 0.10070 0.10720 0.10746 0.11010 0.11487 0.11527 0.11646 0.11951 0.11986 0.12214 0.12402 0.12459 0.12516 0.12848 0.12978 0.13215 0.14503 0.15403 0.16797 0.18514 0.19017 0.19333 0.19360 0.19509 0.19647 0.19898 0.20001 0.20443 0.20945 0.21477 0.22072 0.22430 0.23445 0.25860 0.27391 0.27729 0.28517 0.29152 0.30130 0.31540 0.32715 0.35162 0.35435 0.35968 0.36293 0.36803 0.36831 0.36872 0.36996 0.37006 0.37141 0.37221 0.37372 0.37433 0.37502 0.37520 0.37751 0.40376 0.40634 0.41946 0.42675 0.43505 0.44064 0.44239 0.45573 0.46387 0.47601 0.48759 0.48820 0.49750 0.50043 0.51266 0.51590 0.52724 0.52747 0.55483 0.56396 0.59520 0.83228 Angle between quadratic step and forces= 74.94 degrees. 1 2 0.00001845 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.63424 2.61293 2.60487 2.63225 2.63606 2.62346 2.04597 2.65758 2.04949 2.62752 2.04951 2.04725 2.74824 2.46719 2.51173 2.61070 2.55996 2.63652 2.04754 2.51667 3.84937 2.62180 2.04869 2.63267 2.05060 2.04690 3.92665 3.66541 4.29389 1.83158 2.31396 2.08484 2.11365 2.86195 2.06170 2.80678 2.64770 2.64814 2.62774 2.05047 2.63271 2.05044 2.63615 2.05051 2.62316 2.05148 2.05001 2.16536 1.88616 2.23164 2.10295 1.86113 2.31909 2.03355 2.12389 2.12574 2.12845 2.07924 2.07549 2.12758 2.07872 2.07689 2.00847 2.13281 2.14190 2.11837 2.15922 2.00554 2.19300 1.95634 2.13385 2.05795 2.09937 2.12586 2.09519 2.01594 2.17203 2.08523 2.09398 2.10397 2.10928 2.01812 2.15579 2.08487 2.11775 2.08057 1.84244 2.50354 1.93645 1.82950 1.39757 1.54207 2.56557 1.57994 1.73322 1.90653 2.04586 1.89471 1.85682 1.88039 1.81683 1.97114 1.52156 2.09434 2.12255 2.06614 2.12939 2.06705 2.08664 2.09544 2.11048 2.07725 2.09481 2.09101 2.09736 2.09623 2.09344 2.09351 2.09806 2.09195 2.09317 2.09796 2.07983 2.10540 2.93964 3.14199 -0.00169 3.13571 -3.13771 -0.00031 0.00040 -3.13815 3.13527 -0.00327 0.00262 -3.13312 0.00180 -3.14123 -3.13430 0.00584 -0.00218 -3.09429 3.13448 0.04237 -0.00079 3.13950 -3.14094 -0.00065 -0.00046 3.13967 -3.14076 -0.00062 0.00066 3.13919 -3.13947 -0.00094 -3.12650 0.01518 0.02791 -3.11359 -3.12567 -0.01563 0.00417 3.11421 3.12518 -0.00435 3.14106 0.00066 -0.00063 -3.14104 3.14152 -0.00629 0.00002 3.13539 0.00036 -3.14102 3.14074 -0.00064 0.00087 -3.13999 -3.13391 0.00841 -0.00090 3.14029 -1.31656 3.13416 -0.00783 1.81850 0.00049 -3.14109 -3.14132 0.00029 -0.00112 3.14045 3.13968 -0.00193 3.09920 -0.59755 0.00865 2.59508 0.05982 -3.02396 -3.03701 0.66795 -3.08612 1.93346 -1.31513 -0.11539 2.01885 -2.13817 -1.90394 1.21944 0.32794 -2.83187 2.32453 -0.83527 3.04543 -0.08028 -0.07764 3.07984 -3.12513 0.01004 0.00041 3.13558 3.13017 -0.01264 0.00406 -3.13875 -0.00408 3.13722 -3.13938 0.00193 0.00333 -3.13916 -3.13797 0.00273 3.14050 -0.00020 0.00114 -3.13956 -0.00483 3.13800 3.13899 -0.00137 -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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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 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 -0.00001 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 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.63424 2.61293 2.60488 2.63225 2.63606 2.62346 2.04597 2.65758 2.04949 2.62752 2.04951 2.04725 2.74824 2.46719 2.51173 2.61070 2.55996 2.63652 2.04754 2.51667 3.84937 2.62180 2.04869 2.63267 2.05060 2.04690 3.92665 3.66542 4.29387 1.83158 2.31396 2.08484 2.11365 2.86195 2.06170 2.80678 2.64770 2.64815 2.62774 2.05047 2.63271 2.05044 2.63615 2.05051 2.62316 2.05148 2.05001 2.16536 1.88616 2.23164 2.10295 1.86113 2.31909 2.03355 2.12389 2.12574 2.12845 2.07924 2.07549 2.12758 2.07872 2.07689 2.00847 2.13281 2.14190 2.11837 2.15922 2.00554 2.19300 1.95634 2.13385 2.05795 2.09937 2.12586 2.09519 2.01594 2.17203 2.08523 2.09398 2.10397 2.10928 2.01812 2.15579 2.08487 2.11775 2.08057 1.84244 2.50354 1.93645 1.82950 1.39757 1.54207 2.56557 1.57995 1.73320 1.90653 2.04586 1.89471 1.85683 1.88039 1.81683 1.97114 1.52157 2.09434 2.12255 2.06614 2.12939 2.06705 2.08664 2.09544 2.11048 2.07725 2.09481 2.09101 2.09736 2.09623 2.09344 2.09351 2.09806 2.09195 2.09317 2.09796 2.07983 2.10540 2.93964 3.14200 -0.00169 3.13570 -3.13771 -0.00031 0.00040 -3.13815 3.13527 -0.00327 0.00262 -3.13312 0.00180 -3.14123 -3.13430 0.00585 -0.00218 -3.09431 3.13448 0.04236 -0.00079 3.13950 -3.14094 -0.00065 -0.00047 3.13967 -3.14076 -0.00063 0.00066 3.13920 -3.13947 -0.00094 -3.12650 0.01518 0.02790 -3.11360 -3.12568 -0.01563 0.00417 3.11422 3.12519 -0.00434 3.14106 0.00065 -0.00063 -3.14104 3.14153 -0.00629 0.00002 3.13539 0.00036 -3.14102 3.14074 -0.00064 0.00087 -3.13999 -3.13391 0.00841 -0.00090 3.14029 -1.31660 3.13416 -0.00784 1.81846 0.00049 -3.14108 -3.14132 0.00029 -0.00112 3.14045 3.13968 -0.00194 3.09922 -0.59755 0.00865 2.59507 0.05983 -3.02396 -3.03701 0.66796 -3.08612 1.93343 -1.31515 -0.11537 2.01886 -2.13816 -1.90391 1.21947 0.32796 -2.83185 2.32455 -0.83525 3.04542 -0.08029 -0.07765 3.07982 -3.12513 0.01004 0.00041 3.13558 3.13017 -0.01264 0.00406 -3.13875 -0.00408 3.13722 -3.13938 0.00193 0.00333 -3.13915 -3.13797 0.00273 3.14050 -0.00020 0.00113 -3.13956 -0.00483 3.13800 3.13899 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000081 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.959352e-11 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 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 27 27 27 27 30 33 33 34 34 35 35 37 37 37 38 42 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 28 32 30 28 29 30 31 33 34 42 35 36 38 39 38 40 42 41 43 1.394 1.3827 1.3784 1.3929 1.3949 1.3883 1.0827 1.4063 1.0845 1.3904 1.0846 1.0834 1.4543 1.3056 1.3291 1.3815 1.3547 1.3952 1.0835 1.3318 2.037 1.3874 1.0841 1.3931 1.0851 1.0832 2.0779 1.9397 2.2722 0.9692 1.2245 1.1033 1.1185 1.5145 1.091 1.4853 1.4011 1.4013 1.3905 1.0851 1.3932 1.085 1.395 1.0851 1.3881 1.0856 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 22 25 24 28 28 28 29 29 30 24 26 26 27 30 30 34 33 33 35 34 34 38 38 38 40 35 35 37 33 33 37 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 24 25 27 27 27 27 27 27 28 30 30 30 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 42 42 42 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 28 28 28 32 29 30 31 30 31 31 27 27 33 33 34 42 42 35 36 36 38 39 39 40 42 42 37 41 41 37 43 43 124.0662 108.0693 127.8637 120.4903 106.6351 132.874 116.5137 121.6901 121.7961 121.9513 119.1316 118.917 121.9013 119.1017 118.9969 115.077 122.2009 122.7218 121.3736 123.7139 114.9088 125.6495 112.0898 122.2607 117.9121 120.2852 121.8027 120.0457 115.505 124.4483 119.4748 119.9764 120.5488 120.8526 115.6298 123.5176 119.4541 121.3379 119.2079 105.5639 143.4424 110.9506 104.8224 80.0747 88.3541 146.9964 90.5238 99.306 109.2361 117.2192 108.559 106.3879 107.7384 104.0969 112.9378 87.1788 119.997 121.6131 118.3814 122.0049 118.4332 119.5558 120.0598 120.9215 119.0176 120.0238 119.8062 120.1701 120.1052 119.9455 119.9492 120.2102 119.8601 119.9296 120.2041 119.1654 120.6304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 22 24 25 14 -1 168.4288 -DE/DX|=|0.0 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 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 12 17 17 17 13 13 19 19 14 14 20 20 2 2 7 7 2 7 14 28 14 22 25 29 30 31 28 28 29 29 31 31 26 26 27 27 30 30 42 42 30 30 34 34 33 33 36 36 34 34 39 39 40 40 42 42 38 38 40 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 15 15 15 15 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 37 37 37 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 24 24 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 28 28 28 28 28 28 30 30 30 30 30 30 33 33 33 33 34 34 34 34 42 42 42 42 35 35 35 35 38 38 38 38 38 38 38 38 42 42 42 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 28 22 25 28 17 21 17 21 15 21 15 21 14 28 14 28 32 32 32 32 27 27 27 24 24 24 26 33 26 33 26 33 34 42 34 42 35 36 35 36 37 43 37 43 38 39 38 39 37 41 37 41 35 41 35 41 33 43 33 -0.0969 179.6627 -179.7774 -0.0178 0.0227 -179.8029 179.638 -0.1876 0.1504 -179.5144 0.1033 -179.9794 -179.5824 0.3348 -0.1248 -177.2899 179.5925 2.4274 -0.0453 179.8801 -179.9625 -0.037 -0.0266 179.8898 -179.9522 -0.0358 0.0381 179.8626 -179.8785 -0.0539 -179.1353 0.8699 1.5989 -178.3958 -179.0877 -0.8953 0.2389 178.4313 179.0598 -0.249 179.9695 0.0377 -0.0363 -179.9681 179.996 -0.3607 0.0011 179.6444 0.0206 -179.9673 179.9513 -0.0365 0.05 -179.9082 -179.5597 0.4821 -0.0515 179.9256 -75.4335 179.5742 -0.4488 104.1921 0.0278 -179.971 -179.9844 0.0168 -0.0644 179.9344 179.8904 -0.1108 177.5712 -34.2373 0.4955 148.687 3.4275 -173.26 -174.0077 38.2707 -176.8215 110.7791 -75.3512 -6.6112 115.6714 -122.5083 -109.0876 69.8689 18.7894 -162.2541 133.1859 -47.8577 174.4905 -4.5995 -4.4483 176.4617 -179.0567 0.5754 0.0233 179.6554 179.3454 -0.7244 0.2326 -179.8372 -0.234 179.7494 -179.873 0.1104 0.1909 -179.8604 -179.7925 0.1563 179.9373 -0.0114 0.0651 -179.8837 -0.2767 179.7941 179.8508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0325302384 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.393979 0.000000 2.419472 1.392926 0.000000 2.720277 2.365179 1.388277 0.000000 2.339834 2.754838 2.443658 1.406330 0.000000 1.382701 2.452421 2.875785 2.444939 1.390423 0.000000 2.145727 2.151213 3.527564 4.445593 4.435118 3.498287 0.000000 3.410033 2.167237 1.082681 2.164124 3.431150 3.958465 4.101187 0.000000 3.804456 3.354769 2.137638 1.084543 2.151516 3.411868 5.480484 2.486863 0.000000 3.332465 3.839031 3.411593 2.153524 1.084555 2.138123 5.464671 4.310095 2.458240 0.000000 2.163798 3.435589 3.959070 3.438999 2.176111 1.083358 4.044235 5.041749 4.319194 2.502071 0.000000 3.557791 3.552909 4.888748 5.885295 5.876040 4.863608 1.454304 5.319451 6.904750 6.889841 5.264511 0.000000 4.326420 4.666873 6.049675 6.897042 6.655435 5.465921 2.523010 6.590674 7.956737 7.587359 5.610131 1.381524 0.000000 4.439403 4.019304 5.179341 6.372872 6.635417 5.812427 2.330640 5.339679 7.301599 7.698441 6.367346 1.354670 2.396177 0.000000 5.690609 5.904732 7.259646 8.197504 8.027321 6.857319 3.760027 7.691155 9.239786 8.973537 6.998025 2.379018 1.395186 2.759102 0.000000 4.124241 4.779761 6.168196 6.820398 6.361315 5.064351 2.786439 6.857148 7.902457 7.200998 5.011962 2.142985 1.083509 3.370355 2.171141 0.000000 5.723071 5.351024 6.494293 7.702935 7.953266 7.082279 3.584463 6.594099 8.622758 9.010053 7.567336 2.327085 2.758935 1.331765 2.401377 3.841820 0.000000 6.279874 6.189287 7.449823 8.550286 8.600263 7.564176 4.170847 7.692117 9.535009 9.611974 7.870012 2.724586 2.403390 2.370111 1.387398 3.398180 1.393150 0.000000 6.447547 6.813024 8.189889 9.047787 8.756854 7.513007 4.663371 8.682838 10.109022 9.649500 7.517397 3.367498 2.152517 3.843214 1.084119 2.507930 3.389845 2.151553 0.000000 6.463562 5.896008 6.898667 8.188535 8.595055 7.842858 4.377849 6.831138 9.034271 9.670650 8.416793 3.282420 3.842075 2.049708 3.408388 4.924050 1.085129 2.188133 4.321805 0.000000 7.363015 7.248318 8.485900 9.612204 9.682356 8.645072 5.251086 8.677751 10.585218 10.695074 8.933461 3.807219 3.396108 3.338757 2.159002 4.313477 2.141698 1.083171 2.501781 2.521248 0.000000 2.236601 1.394944 2.555422 3.728305 4.117011 3.571268 1.305580 2.912548 4.660305 5.200074 4.394695 2.407600 3.693802 2.647241 4.782993 4.080139 3.975735 4.894988 5.770573 4.501871 5.931945 0.000000 1.378440 2.243938 3.563165 4.080120 3.667799 2.480256 1.329148 4.410854 5.164069 4.590806 2.811316 2.455082 2.997439 3.587545 4.383140 2.746753 4.758201 5.106546 5.089600 5.632846 6.183035 2.221016 0.000000 4.314062 3.304552 4.017898 5.378312 6.048686 5.638237 2.821739 3.814964 6.119295 7.129053 6.469994 2.891520 4.225705 2.036999 4.791724 5.023589 2.998671 4.301192 5.875380 3.035566 5.140117 2.077892 4.086478 0.000000 6.225953 5.242480 5.862481 7.243858 7.979872 7.566758 4.521820 5.482601 7.903665 9.057385 8.367266 4.070906 5.152221 2.772121 5.206866 6.142414 2.860930 4.228147 6.236541 2.195647 4.711910 3.997105 5.843828 1.939654 0.000000 7.484938 6.175946 6.132483 7.439311 8.561299 8.619785 6.429868 5.300306 7.725522 9.542137 9.607549 6.504269 7.766970 5.395258 8.036879 8.647069 5.754494 7.134591 9.092951 5.089323 7.610202 5.411017 7.608147 3.663629 2.913910 0.000000 5.325093 3.959621 3.784743 5.087726 6.217944 6.359484 4.701813 2.964057 5.418256 7.189322 7.382992 5.229887 6.602046 4.505780 7.253865 7.284858 5.373421 6.724091 8.335856 5.143837 7.485944 3.487097 5.691946 2.476576 3.196908 2.376414 0.000000 4.911871 3.618639 3.607687 4.910684 5.935075 5.976813 4.238466 2.960181 5.342451 6.925044 6.964333 4.769605 6.111860 4.132276 6.795427 6.764916 5.045386 6.339402 7.860320 4.919986 7.134110 3.093057 5.214550 2.272231 3.217249 3.013875 1.103251 0.000000 5.140443 3.835807 3.877754 5.217350 6.244620 6.253212 4.315167 3.205070 5.655942 7.249964 7.237137 4.731930 6.087691 3.957749 6.694545 6.806613 4.798064 6.144313 7.774350 4.578291 6.900616 3.184172 5.372440 1.978454 2.709751 2.491732 1.118496 1.896585 0.000000 6.820779 5.464895 5.248324 6.502749 7.684810 7.862930 6.044184 4.351492 6.719523 8.628946 8.885567 6.360530 7.690131 5.421372 8.147535 8.474749 6.020266 7.406940 9.223626 5.532122 8.012932 4.902814 7.116135 3.493700 3.373285 1.224496 1.514479 2.138787 2.139362 0.000000 5.161268 3.768355 3.226053 4.399249 5.651861 6.012302 4.983743 2.237583 4.568068 6.547618 7.078201 5.759851 7.139773 5.232093 7.935594 7.706421 6.227052 7.538632 9.007763 6.098974 8.363786 3.687687 5.779266 3.238405 4.226325 3.178764 1.091004 1.756886 1.742342 2.184455 0.000000 6.723962 5.608003 6.016056 7.401856 8.277415 8.015092 5.211724 5.471602 7.948151 9.335581 8.885439 4.930935 6.072219 3.678552 6.170625 7.037097 3.825183 5.185615 7.201953 3.105375 5.625401 4.495953 6.505686 2.437298 0.969231 1.994158 2.834346 3.088933 2.437488 2.650386 3.872898 0.000000 7.652019 6.291777 5.846177 6.950880 8.213257 8.562270 7.119709 4.872224 6.986644 9.070304 9.607069 7.546723 8.875259 6.682014 9.377011 9.610615 7.302092 8.667275 10.444749 6.820485 9.267435 5.936627 8.092052 4.771523 4.716162 2.368996 2.576469 2.911017 3.471937 1.485284 2.820439 4.002611 0.000000 7.314691 6.000524 5.361737 6.290919 7.569306 8.060726 7.125653 4.404528 6.208009 8.337371 9.104866 7.761458 9.091193 7.097796 9.749304 9.707170 7.883425 9.204832 10.806062 7.560558 9.901168 5.914434 7.926002 5.199817 5.575962 3.633298 2.952891 3.002447 4.024201 2.524880 2.819112 5.016354 1.401103 0.000000 8.441011 7.176473 6.434489 7.197600 8.475417 9.074843 8.384958 5.502187 6.971111 9.143707 10.103442 9.046852 10.353542 8.408643 11.011999 10.941877 9.168452 10.469842 12.054055 8.825823 11.142426 7.192651 9.117167 6.556226 6.864622 4.785004 4.343140 4.330897 5.409377 3.793197 4.134655 6.278630 2.418369 1.390541 0.000000 6.327007 5.042479 4.350856 5.244289 6.505147 7.015669 6.318479 3.437376 5.191785 7.269881 8.056983 7.090889 8.418411 6.581771 9.192628 8.952001 7.501906 8.783896 10.240374 7.322949 9.564988 5.100449 7.016385 4.716009 5.459303 3.980875 2.590881 2.470097 3.679687 2.765487 2.255085 5.048270 2.168614 1.085062 2.138870 0.000000 9.961053 8.618052 8.061001 9.030204 10.331745 10.793595 9.479609 7.062331 8.899056 11.101401 11.839137 9.854933 11.147501 8.934219 11.557188 11.906690 9.413201 10.752946 12.603032 8.811001 11.240473 8.316827 10.436604 7.111316 6.758405 4.188974 4.994164 5.245238 5.846759 3.762610 5.130686 5.965868 2.418227 2.790867 2.417172 3.875812 0.000000 9.698991 8.402332 7.712324 8.528979 9.823813 10.395618 9.477568 6.743678 8.299024 10.507861 11.430771 10.013244 11.313030 9.241864 11.853755 11.977895 9.863234 11.183020 12.896556 9.387682 11.760561 8.294673 10.302386 7.398265 7.376319 5.006357 5.191909 5.290452 6.183652 4.274181 5.124422 6.680608 2.789456 2.411054 1.393170 3.387804 1.394992 0.000000 8.453657 7.271010 6.430521 7.013625 8.252279 8.945330 8.630803 5.574901 6.693653 8.824120 9.945502 9.407428 10.690721 8.902870 11.439538 11.191625 9.747282 11.006950 12.462644 9.500473 11.732504 7.460866 9.228941 7.101772 7.623925 5.740868 4.964676 4.831091 6.052724 4.669271 4.611862 7.117724 3.400922 2.147298 1.085048 2.456236 3.400989 2.153526 0.000000 11.009889 9.662652 9.125747 10.102981 11.409680 11.863838 10.454138 8.120191 9.960058 12.179360 12.909184 10.756099 12.028605 9.772592 12.360868 12.825427 10.155701 11.484153 13.395567 9.478185 11.899960 9.310574 11.448718 7.996820 7.455263 4.843754 5.955472 6.238767 6.738183 4.626211 6.138679 6.624056 3.401505 3.875948 3.400298 4.960874 1.085084 2.154508 4.297175 0.000000 10.587404 9.320405 8.574811 9.297800 10.583490 11.215776 10.452634 7.624864 8.993257 11.205553 12.238938 11.014808 12.302148 10.270460 12.852335 12.944616 10.890399 12.194389 13.885249 10.417834 12.764141 9.277112 11.232265 8.448724 8.434309 6.069753 6.250468 6.307843 7.254845 5.359726 6.130855 7.744249 3.875055 3.393649 2.150691 4.279930 2.153069 1.085599 2.478988 2.480903 0.000000 9.030300 7.670441 7.238239 8.330522 9.607221 9.960415 8.389071 6.249962 8.320130 10.452274 11.003492 8.691779 9.987645 7.714501 10.362030 10.785012 8.167170 9.525882 11.415985 7.543035 10.011087 7.243002 9.417103 5.886228 5.444773 2.802261 3.849975 4.217638 4.598650 2.480292 4.148782 4.618851 1.401338 2.421535 2.788912 3.412301 1.388115 2.409581 3.873955 2.146667 3.392588 0.000000 9.461709 8.105342 7.791130 8.959067 10.210191 10.475139 8.624303 6.822236 9.016247 11.099820 11.506531 8.778491 10.039357 7.691110 10.290453 10.904111 7.996191 9.346387 11.331318 7.262350 9.739837 7.533407 9.736349 5.953648 5.187447 2.477186 4.165516 4.637158 4.698188 2.661537 4.622003 4.287785 2.149946 3.400317 3.873669 4.305583 2.153637 3.397612 4.958707 2.482547 4.294976 1.084819 0.000000 C20H17N2O3Pd(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 0 422.64559999999983 AuxInfo=1/1/N:4,5,15,18,3,13,6,17,2,12,1,7,14,22,23;27,38,35,37,34,42,30,33,26;25;24/E:;(3,4)(5,6);;/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;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;;/rA:43C3C3C3C3C3C3C3HHHHC3C3NC3HC3C3HHHNOPdOO1CHHC3HHC3C3C3HC3C3HHHC3H/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15s17;s15;s17;s18;s2s7;s1s7;s14s22;s24;;;s27;s27;s26s27;s27;s25;s30;s33;s34;s34;;s35s37;s35;s37;s38;s33s37;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2450356 0.1110995 0.0797345 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= 517 517 517 517 517 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1235.02645832865 -1235.02645833 1 1.147715181342e+03 -7.566529169382e+03 2.813410594532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710308674 LenY= 6710028304 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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 46. 13424 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6710886400 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 1.92D+02 5.17D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 1.62D+01 5.55D-01. 129 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 4.55D-01 1.08D-01. 129 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 7.46D-03 1.01D-02. 129 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 7.90D-05 9.89D-04. 129 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 5.85D-07 8.34D-05. 129 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 4.04D-09 7.48D-06. 63 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 2.82D-11 5.60D-07. 3 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 1.58D-13 3.61D-08. 3 vectors produced by pass 9 Test12= 3.86D-14 1.00D-09 XBig12= 8.60D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 972 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.132 -26.170 468.760 -16.236 -17.901 185.630 341.615 -8.488 368.107 -15.707 -19.626 176.665 (Enter /ichec/packages/gaussian/16a03/l716.exe) PT34555.100S 2017-11-20T22:23:30.000Z -19.40252 -19.29199 -19.25522 -14.55306 -14.53757 -10.45848 -10.42218 -10.40549 -10.39617 -10.37982 -10.37304 -10.35435 -10.35355 -10.34446 -10.34132 -10.33311 -10.33288 -10.32681 -10.32455 -10.32393 -10.32140 -10.31624 -10.31615 -10.31192 -10.31068 -3.63219 -2.31835 -2.31168 -2.27278 -1.30048 -1.17452 -1.12793 -1.09261 -1.04679 -0.99672 -0.97706 -0.95216 -0.94071 -0.90009 -0.88726 -0.87712 -0.86410 -0.85677 -0.80272 -0.79074 -0.75382 -0.74575 -0.74325 -0.73424 -0.71271 -0.67740 -0.66350 -0.64855 -0.63661 -0.63161 -0.62275 -0.62083 -0.60297 -0.58471 -0.57966 -0.57476 -0.57199 -0.56003 -0.55781 -0.55647 -0.55515 -0.54953 -0.54240 -0.53353 -0.52842 -0.52279 -0.51740 -0.50425 -0.49436 -0.49288 -0.49136 -0.47685 -0.47678 -0.46409 -0.46233 -0.46006 -0.44998 -0.43539 -0.43406 -0.42923 -0.42469 -0.40432 -0.39667 -0.38169 -0.36733 -0.36349 -0.35463 -0.34770 -0.34509 -0.34383 -0.32942 -0.04660 -0.04259 -0.01060 0.00357 0.03413 0.03930 0.05166 0.05223 0.05753 0.06565 0.06983 0.08946 0.09885 0.12001 0.14137 0.14836 0.15635 0.16992 0.17241 0.17479 0.17748 0.18254 0.18484 0.19192 0.19654 0.19999 0.20469 0.21183 0.21709 0.21763 0.22721 0.23122 0.23320 0.23794 0.23956 0.24201 0.24686 0.24919 0.25050 0.25378 0.26123 0.26309 0.26576 0.27129 0.27645 0.27978 0.28711 0.29142 0.29832 0.30221 0.30872 0.31458 0.31827 0.32090 0.32458 0.33579 0.34051 0.34216 0.34667 0.35005 0.35132 0.36902 0.37223 0.37858 0.38069 0.38692 0.39762 0.40045 0.40283 0.41267 0.41918 0.42717 0.44798 0.45165 0.46146 0.46415 0.47418 0.47733 0.48468 0.49550 0.51679 0.52405 0.55076 0.57490 0.58502 0.59843 0.60074 0.60375 0.60610 0.62047 0.62578 0.63286 0.63892 0.64958 0.65165 0.65847 0.66561 0.67056 0.67510 0.67863 0.68006 0.68366 0.68874 0.69127 0.69576 0.69630 0.70397 0.71148 0.71349 0.72555 0.73511 0.73650 0.74369 0.75150 0.76260 0.76867 0.77536 0.77833 0.78213 0.79476 0.79796 0.80791 0.81370 0.82649 0.83816 0.84907 0.85804 0.86570 0.87186 0.87809 0.88034 0.88630 0.89120 0.89650 0.90184 0.90901 0.91433 0.91713 0.92015 0.92351 0.93871 0.94222 0.94693 0.95724 0.96516 0.97053 0.97824 0.99649 1.00074 1.00467 1.02092 1.02617 1.03611 1.04026 1.04696 1.05167 1.05947 1.06941 1.07664 1.08547 1.09519 1.10413 1.11106 1.11786 1.12438 1.13709 1.14521 1.15234 1.15678 1.16610 1.17020 1.18356 1.19215 1.20317 1.20466 1.21206 1.21705 1.22805 1.23992 1.24262 1.25016 1.26135 1.26940 1.27711 1.28058 1.28763 1.29832 1.31150 1.31769 1.32273 1.33110 1.33777 1.34439 1.34806 1.35745 1.38283 1.38595 1.39525 1.39943 1.40557 1.41504 1.43291 1.43809 1.43955 1.45116 1.45346 1.45572 1.45935 1.46664 1.46890 1.47373 1.48737 1.48833 1.49209 1.50397 1.51447 1.53295 1.54656 1.55139 1.57336 1.58228 1.60868 1.61586 1.63521 1.66045 1.68786 1.70682 1.74492 1.75351 1.78333 1.80502 1.83656 1.84030 1.84749 1.85039 1.85435 1.85831 1.86365 1.87085 1.88642 1.90486 1.90851 1.91445 1.92467 1.94219 1.95049 1.95187 1.96903 1.97659 1.98472 1.98614 1.99138 1.99973 2.00562 2.02148 2.02188 2.02525 2.03784 2.04032 2.04697 2.05109 2.05400 2.05694 2.05814 2.07494 2.08312 2.08825 2.09213 2.09822 2.10429 2.11742 2.12905 2.13160 2.13671 2.15389 2.16698 2.17919 2.18422 2.18689 2.20832 2.22859 2.23479 2.25007 2.27153 2.28340 2.29751 2.31701 2.33338 2.34661 2.34900 2.35222 2.35324 2.36775 2.37257 2.38946 2.39407 2.39587 2.41570 2.43749 2.44313 2.45193 2.45573 2.45681 2.46208 2.47570 2.48233 2.49026 2.49089 2.49522 2.49898 2.51620 2.52488 2.53092 2.53587 2.53595 2.54571 2.56131 2.57444 2.57905 2.58130 2.59747 2.60619 2.61173 2.62114 2.62495 2.63154 2.63805 2.64849 2.66632 2.67435 2.67847 2.68139 2.68388 2.68992 2.69688 2.69945 2.70915 2.72000 2.72710 2.73653 2.74149 2.75826 2.76008 2.77317 2.78226 2.79117 2.79604 2.80672 2.80806 2.82448 2.82986 2.83333 2.83517 2.84886 2.87027 2.89219 2.90797 2.92004 2.93241 2.93923 2.98029 2.98496 3.01597 3.04399 3.05623 3.07980 3.09763 3.12655 3.13274 3.14641 3.16567 3.20215 3.24583 3.26739 3.27457 3.28518 3.30354 3.31653 3.33139 3.33213 3.35460 3.35500 3.36759 3.39719 3.42298 3.43825 3.47316 3.49863 3.52795 3.53407 3.58392 3.60141 3.61507 3.62180 3.75980 3.96413 3.97054 4.01730 40.16762 41.00822 41.11502 52.31961 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 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 H H C C C H C C H H H C H 0.288435 0.244912 -0.145363 -0.153702 -0.151216 -0.172177 0.577226 0.184230 0.177011 0.180113 0.203433 0.278046 -0.132670 -0.583099 -0.112479 0.226814 0.096965 -0.134891 0.210630 0.245033 0.210399 -0.634528 -0.459274 0.667880 -0.716277 -0.555487 -0.531168 0.243409 0.205392 0.466368 0.239337 0.384902 0.012809 -0.144135 -0.151843 0.165079 -0.150738 -0.122924 0.164854 0.166864 0.168204 -0.140436 0.184066 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 12 13 14 15 17 18 22 23 24 25 26 27 30 33 34 35 37 38 42 C C C C C C C C C N C C C N O Pd O O C C C C C C C C 0.288435 0.244912 0.038867 0.023309 0.028897 0.031256 0.577226 0.278046 0.094144 -0.583099 0.098151 0.341998 0.075508 -0.634528 -0.459274 0.667880 -0.331375 -0.555487 0.156969 0.466368 0.012809 0.020944 0.013011 0.016126 0.045280 0.043630 1.00000 -3.18232744e+00 -2.17778980e+00 9.95454635e-01 4.35131858e+02 -2.61700033e+01 4.68760092e+02 -1.62357409e+01 -1.79012990e+01 1.85630437e+02 -5.8234 -1.4368 0.0002 0.0005 0.0007 14.1852 21.3749 26.5061 42.6470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2154 26.0212 42.4433 53.5028 63.4561 83.8593 98.1925 114.0859 122.0902 125.1289 141.6629 182.5243 184.9919 200.6376 208.7883 256.8681 269.3159 284.5573 308.8876 331.9764 335.6592 364.1939 379.9198 410.8912 415.3010 432.4568 440.8735 458.6671 479.4570 503.7649 515.2037 570.5489 576.7289 587.9715 595.4990 617.9648 633.1272 652.1449 655.3388 672.3854 707.8778 720.2680 726.9342 759.7045 767.4947 771.0620 778.9525 791.5821 813.9506 849.3124 876.6895 888.8954 918.2352 939.2160 972.6368 981.8747 983.6262 1015.4536 1015.9084 1023.4985 1025.5645 1031.6245 1039.4335 1047.6423 1051.2164 1053.2411 1060.3594 1068.7559 1078.1153 1102.3625 1112.6489 1130.6355 1133.6518 1153.2814 1182.8914 1183.8105 1190.2713 1203.9036 1214.8568 1234.1385 1288.9637 1309.3613 1319.8714 1336.4444 1351.7367 1359.4420 1373.4954 1387.6906 1389.3213 1465.0524 1467.2651 1488.4835 1501.5038 1508.6775 1538.5602 1550.1173 1550.6004 1571.8791 1632.9977 1662.5796 1666.7947 1685.8423 1687.9736 1704.6136 1708.1331 1772.4559 2838.9422 3032.3436 3181.4713 3222.7486 3231.6821 3236.6148 3238.9892 3243.7773 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