Gaussian 16 GINC-NODE07 ERICK_004 CH TS attempt 1 MeCN in Solvent EM64L-G16RevC.01 11-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 98 98 472 (5D, 7F) def2SVP 132 132 C1[X(C17H21FN2O4Pd)] C1[X(C17H21FN2O4Pd)] RM06L def2SVP FTS #p opt=(calcfc,ts,noeigentest) freq scrf=(smd,solvent=acetonitrile) def2svp gfinput iop(6/7=3) m06l scf=(tight,save) 421.61130319999984 0 1 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHF/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-1214109.inp" -scrdir="/scratch/local/" chk=R2F_CH_attempt1.chk mem=16GB nprocshared=8 #p opt=(calcfc,ts,noeigentest) freq scrf=(smd,solvent=acetonitrile) de 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=32201,71=2,72=2,74=-53,140=1/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=3,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,36=1,38=5,53=2/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=3,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 CH TS attempt 1 MeCN in Solvent 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 12 12 12 12 12 12 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 106 12 16 16 12 1 1 1 1 14 12 12 1 1 1 1 1 1 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 105.9032000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4234 1.3965 1.5071 1.4046 1.3343 2.1039 1.386 1.07 1.3931 1.07 1.3888 1.35 1.07 1.227 1.3588 1.5545 1.3938 2.0329 1.4074 1.1059 1.1033 1.0975 1.5356 1.5474 1.534 1.0984 1.1012 1.5216 1.1036 1.1013 1.5368 1.1003 1.0985 1.0995 1.1013 1.34 2.115 2.0876 1.2687 1.2615 1.4949 1.0994 1.0959 1.0945 1.1585 1.4337 1.0971 1.0972 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.9944 119.3515 120.4744 117.5288 117.9388 115.8654 105.6678 116.7968 75.5518 122.8847 119.7956 117.2627 117.9646 121.3469 120.6878 121.6021 117.9951 120.4028 119.9932 122.2753 117.7155 124.9286 121.3965 113.6528 113.2444 124.8085 114.3373 109.8329 111.5519 112.0071 106.5554 108.6448 108.7107 109.291 108.2036 114.6583 114.6305 108.8578 109.2069 100.9911 106.3171 112.1344 108.0241 112.9918 110.084 107.2074 103.7824 108.0005 113.8439 110.928 113.2675 106.9609 105.9195 110.6603 111.3395 111.5748 111.0011 106.4303 105.2349 112.1549 109.5661 113.2875 110.3572 106.2689 161.3688 85.1767 95.2678 92.6979 87.0279 124.079 117.6453 118.2557 106.416 117.6373 108.2825 110.8426 111.5757 107.2529 108.3454 110.3871 110.072 110.0675 109.865 108.9113 108.9755 108.9206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 A89 A90 A91 A92 A93 A94 2 9 28 37 2 9 28 37 28 28 37 38 28 28 37 38 37 31 38 39 37 31 38 39 31 37 10 36 31 37 10 36 -1 -1 -1 -1 -2 -2 -2 -2 182.2957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7258 178.743 179.5411 183.5534 182.7203 178.3636 180.1473 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 35 -1.7559 126.6432 -146.6094 173.3961 -58.2048 28.5426 0.7715 179.2825 -174.3254 4.1856 -74.0944 164.2135 48.0293 101.0339 -20.6583 -136.8425 2.1893 179.3644 -131.8321 45.343 146.7164 -36.1085 -132.1408 1.6567 115.9401 25.0236 -152.2716 -120.0932 62.6116 139.4031 -37.8921 -1.5479 178.7299 -178.7902 1.4876 0.4558 -179.58 -179.8201 0.1441 -0.0993 -178.6771 179.9373 1.3595 -7.8367 -155.4954 173.8607 26.202 -136.2048 -11.0058 98.4047 42.1649 167.3639 -83.2256 132.0888 -76.7324 -56.0668 127.59 156.5814 -19.7618 59.2546 -62.7762 177.7591 -158.3522 77.6991 -40.2186 80.3133 -43.6353 -161.5531 -34.5511 -158.4998 83.5825 166.0301 48.2281 -70.3897 -72.3931 169.805 51.1872 42.21 -75.592 165.7902 14.2564 135.335 -106.5102 137.6705 -101.2509 16.9039 -102.5075 18.5711 136.726 -34.2212 -157.8151 84.4273 81.5303 -42.0636 -159.8213 -158.1772 78.2289 -39.5288 12.4196 135.2896 -105.697 -108.0661 14.8039 133.8173 133.4053 -103.7247 15.2887 -81.6413 37.4259 -146.1275 131.2588 -108.0998 11.9118 -51.4643 69.1771 -170.8113 -13.2366 165.1032 -5.712 175.9576 -80.0895 37.2982 160.7605 98.3495 -144.2628 -20.8005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 501 A 472 A 812 501 2623.2583827442 46 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. saddle point Step number 45 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05602 0.00017 0.00020 0.00103 0.00125 0.00170 0.00558 0.00677 0.00742 0.00826 0.01037 0.01212 0.01499 0.01599 0.01722 0.01741 0.01859 0.01888 0.01985 0.02125 0.02256 0.02306 0.02339 0.02541 0.02716 0.03253 0.03332 0.03557 0.03594 0.03668 0.03760 0.03807 0.03851 0.03979 0.04033 0.04495 0.04533 0.04965 0.05099 0.05232 0.05278 0.05411 0.05727 0.05762 0.05994 0.06040 0.06093 0.06258 0.06320 0.06648 0.07470 0.07903 0.07993 0.08050 0.08664 0.09069 0.09237 0.09539 0.09814 0.09972 0.10460 0.10847 0.11186 0.11447 0.11613 0.11712 0.12115 0.12283 0.12474 0.13175 0.13287 0.13698 0.14010 0.15508 0.15641 0.15983 0.16249 0.17235 0.17413 0.18245 0.18460 0.18817 0.19895 0.21052 0.21199 0.21885 0.22279 0.22932 0.24219 0.24759 0.25581 0.26674 0.28740 0.29208 0.29713 0.30491 0.31116 0.32368 0.32940 0.33134 0.33198 0.33487 0.33558 0.33736 0.33842 0.34051 0.34210 0.34530 0.34586 0.34612 0.34837 0.34986 0.35275 0.35378 0.35421 0.35763 0.35920 0.38975 0.39657 0.40340 0.40873 0.41126 0.42910 0.43111 0.45715 0.47297 0.48216 0.51989 0.53910 0.65164 0.80600 1.28157 1.860386845e-13 0.00000000e+00 Linear search 1 2 0.00009123 0.00000001 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 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2.70999 2.07345 2.07310 2.07339 2.07972 2.09496 2.10591 2.07540 2.04925 2.03484 1.86108 1.99561 1.30177 2.12892 2.07962 2.07408 2.04883 2.13783 2.09652 2.14587 2.07157 2.06573 2.08719 2.12933 2.06638 2.18104 2.11850 1.98360 1.98114 2.23114 1.99751 1.92012 1.94734 1.95510 1.86129 1.89626 1.89681 1.90577 1.88862 2.00194 2.00149 1.90152 1.90117 1.76399 1.85542 1.95665 1.88595 1.97188 1.92183 1.87093 1.81018 1.88739 1.98503 1.93634 1.97747 1.86675 1.84839 1.93204 1.94362 1.94686 1.93777 1.85686 1.83705 1.95900 1.91132 1.97690 1.92586 1.85437 2.83185 1.50999 1.61967 1.62575 1.53257 2.15881 2.05419 2.07005 1.83907 2.02113 1.90202 1.92049 1.95169 1.86427 1.90480 1.91836 1.91978 1.92245 1.91897 1.90047 1.90037 1.90145 3.15224 3.15832 3.13723 3.13554 3.23439 3.19246 3.11180 3.14504 -0.03241 2.25229 -2.53541 3.03229 -0.96620 0.52928 0.01779 3.13351 -3.04641 0.06932 -1.29270 2.86391 0.83314 1.77083 -0.35576 -2.38653 0.03010 3.13502 -2.33576 0.76916 2.54678 -0.63148 -2.29310 0.08631 2.02949 0.36246 -2.72691 -2.16937 1.02445 2.34049 -0.74887 -0.01206 3.12508 -3.11710 0.02005 -0.00355 -3.14082 -3.14080 0.00511 0.00044 -3.11621 3.13773 0.02107 -0.12148 -2.83403 3.03108 0.31852 -2.34161 -0.15442 1.75516 0.78946 2.97665 -1.39695 2.14343 -1.36741 -0.83990 2.39498 2.73408 -0.31422 1.02865 -1.10169 3.09744 -2.76513 1.35539 -0.70252 1.39851 -0.76415 -2.82206 -0.60205 -2.76471 1.46057 2.90000 0.84314 -1.22752 -1.26420 2.96212 0.89146 0.73662 -1.32025 2.89228 0.24669 2.35953 -1.86167 2.39986 -1.77049 0.29150 -1.79207 0.32077 2.38276 -0.59812 -2.75597 1.47211 1.42444 -0.73341 -2.78852 -2.75874 1.36660 -0.68851 0.21877 2.36519 -1.84169 -1.88446 0.26196 2.33827 2.33092 -1.80584 0.27047 -1.31581 0.80292 -2.43147 1.57096 -2.61884 -0.51494 -1.62123 0.47216 2.57605 -0.25894 2.86448 -0.17188 2.98804 -1.17216 0.86655 3.00371 1.95221 -2.29226 -0.15510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000455 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.297023e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4214 1.3979 1.5064 1.4144 1.336 2.0913 1.3874 1.0946 1.3918 1.0911 1.3898 1.3384 1.0911 1.2282 1.3559 1.5546 1.3952 2.0316 1.4068 1.1061 1.1037 1.0977 1.5351 1.5472 1.5341 1.0985 1.1013 1.5219 1.1036 1.1008 1.5369 1.1004 1.0987 1.0996 1.1015 1.3293 2.1203 2.1 1.2685 1.2633 1.4948 1.0986 1.097 1.0941 1.1588 1.4341 1.0972 1.097 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.1593 120.0323 120.6594 118.9118 117.4137 116.5866 106.6318 114.341 74.5866 121.978 119.1534 118.836 117.389 122.4888 120.1216 122.9494 118.6925 118.3576 119.5875 122.0021 118.3944 124.9643 121.3808 113.6519 113.5097 127.8311 114.4483 110.0145 111.5744 112.0192 106.6438 108.6475 108.6793 109.1928 108.2106 114.7021 114.6772 108.9492 108.9286 101.069 106.3083 112.1081 108.0567 112.9805 110.1127 107.1962 103.7161 108.1393 113.734 110.9446 113.2998 106.9569 105.9048 110.6977 111.3616 111.547 111.026 106.3902 105.2555 112.242 109.5105 113.2678 110.3435 106.2477 162.2537 86.5149 92.8018 93.1485 87.8093 123.6907 117.6961 118.6052 105.3715 115.8032 108.9784 110.0359 111.8229 106.8153 109.1369 109.9133 109.9922 110.1479 109.9524 108.8862 108.8843 108.947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 A90 A91 A92 A93 2 9 28 37 2 9 28 28 28 37 38 28 28 37 37 31 38 39 37 31 38 31 37 10 36 31 37 10 -1 -1 -1 -1 -2 -2 -2 180.6111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9578 179.7492 179.6521 185.3156 182.9143 178.2911 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 -1.8569 129.0465 -145.2682 173.737 -55.3596 30.3257 1.0193 179.537 -174.5463 3.9714 -74.0659 164.0896 47.7353 101.4611 -20.3835 -136.7378 1.7248 179.6237 -133.8292 44.0697 145.9188 -36.1823 -131.385 4.9452 116.2824 20.7708 -156.2372 -124.2917 58.7003 134.1043 -42.9037 -0.6913 179.054 -178.5966 1.1487 -0.2032 -179.9559 -179.9548 0.2926 0.0254 -178.5457 179.7789 1.2078 -6.9634 -162.3654 173.6657 18.2638 -134.1712 -8.8545 100.5563 45.2248 170.5416 -80.0477 122.8278 -78.3427 -48.1342 137.2097 156.6558 -18.0003 58.937 -63.1224 177.47 -158.4292 77.6588 -40.2503 80.1291 -43.7828 -161.692 -34.4938 -158.4058 83.6851 166.1558 48.3056 -70.3342 -72.435 169.7148 51.075 42.2033 -75.6469 165.7133 14.1346 135.1916 -106.6654 137.5023 -101.4407 16.7022 -102.6775 18.3795 136.5224 -34.2683 -157.9038 84.3474 81.6162 -42.0193 -159.7681 -158.0622 78.3023 -39.4465 12.5334 135.5142 -105.5222 -107.9728 15.008 133.9716 133.5508 -103.4685 15.4951 -75.3957 45.9999 -139.3156 90.007 -150.0588 -29.5073 -92.8915 27.0427 147.5942 -14.8345 164.1251 -9.8472 171.202 -67.155 49.6554 172.105 111.8591 -131.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.61130319999984 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHF/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423380 0.000000 2.418024 1.404555 0.000000 2.817062 2.451068 1.386007 0.000000 2.412084 2.802541 2.381753 1.393138 0.000000 1.396486 2.442044 2.771173 2.428476 1.388841 0.000000 2.480275 3.155029 4.355149 4.958587 4.542901 3.406598 0.000000 3.522972 4.355681 5.508301 5.979451 5.393288 4.197970 1.227014 0.000000 2.750393 2.800000 3.848064 4.663282 4.612476 3.789851 1.358782 2.293694 0.000000 4.110845 4.098939 4.992608 5.782900 5.773044 5.026297 2.298686 2.630388 1.393836 0.000000 4.651887 4.452444 4.981137 5.652543 5.797798 5.350308 3.365064 3.731364 2.292287 1.407378 0.000000 4.659851 4.129322 4.472248 5.268783 5.676456 5.417720 3.858642 4.487342 2.574184 2.085007 1.105913 0.000000 4.477259 4.470731 4.849366 5.256970 5.258661 4.897401 3.431906 3.720465 2.607578 2.088464 1.103299 1.794569 0.000000 1.507105 2.529895 3.798811 4.320652 3.794084 2.521170 1.554543 2.430959 2.440853 3.702426 4.642158 4.897636 4.623491 0.000000 2.561393 3.862135 4.973525 5.174456 4.285011 2.899954 2.513568 2.730832 3.732316 4.808805 5.771876 6.197024 5.594337 1.535649 0.000000 2.570950 3.050337 4.417308 5.205358 4.910476 3.752091 2.528611 3.314371 3.171903 4.339161 5.456857 5.586156 5.700818 1.547423 2.378834 0.000000 3.811533 4.906606 6.167033 6.553503 5.766113 4.388370 3.114323 3.022130 4.379820 5.267222 6.457000 6.946042 6.468921 2.456607 1.533967 2.430252 0.000000 2.994168 4.367098 5.341095 5.354435 4.312801 2.980683 2.654234 2.539792 3.897474 4.800165 5.635849 6.195016 5.287718 2.199062 1.098428 3.355114 2.208140 0.000000 2.656686 3.959441 4.905656 4.939250 3.968512 2.684094 3.441258 3.801835 4.519101 5.711364 6.578829 6.893626 6.342277 2.148807 1.101208 2.786299 2.173904 1.770559 0.000000 3.798903 4.501046 5.874173 6.566289 6.081817 4.785633 2.981505 3.213149 3.945172 4.826400 6.116534 6.459334 6.376316 2.414887 2.451153 1.521605 1.536835 3.332007 3.059708 0.000000 2.719520 3.138175 4.352166 5.057504 4.778794 3.732622 3.471149 4.290701 4.055595 5.314694 6.330250 6.351279 6.511644 2.160518 2.710072 1.103573 2.862123 3.777609 2.667027 2.175491 0.000000 2.972102 2.949986 4.311811 5.338049 5.315374 4.318523 2.754307 3.663492 2.939112 4.003060 5.103182 5.090992 5.534771 2.232747 3.384407 1.101290 3.402888 4.266894 3.837419 2.202733 1.771947 0.000000 4.487432 5.602872 6.799275 7.095215 6.240434 4.905036 4.174452 4.097103 5.420964 6.357878 7.532635 7.990195 7.512532 3.306027 2.180521 3.100897 1.100281 2.831402 2.324310 2.194552 3.185853 4.117805 0.000000 4.518334 5.635120 6.896446 7.258463 6.420313 5.032563 3.276097 2.757963 4.590786 5.226041 6.437638 7.077406 6.433410 3.109682 2.187741 3.272162 1.098527 2.381634 3.000390 2.186028 3.882065 4.106999 1.761004 0.000000 4.640700 5.229522 6.578054 7.310288 6.874045 5.620000 4.056582 4.285338 4.926720 5.788168 7.096954 7.377741 7.419134 3.382672 3.322126 2.187711 2.215155 4.257167 3.696838 1.099523 2.443745 2.695040 2.390546 2.856137 0.000000 4.292160 4.878172 6.278162 7.060455 6.643822 5.358575 2.820232 2.838454 3.676599 4.273012 5.645732 6.073984 6.021998 2.852343 3.089491 2.156484 2.179946 3.747314 3.913974 1.101264 3.060484 2.426638 2.996534 2.329782 1.760731 0.000000 2.363486 1.334307 2.182978 3.367091 3.852696 3.478264 3.838789 5.044536 3.508310 4.763686 5.283609 4.863071 5.512814 3.041762 4.357465 2.856566 5.097452 5.102842 4.371245 4.371267 2.701094 2.501120 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7.951346 7.375269 3.305145 2.181214 3.100501 1.100383 2.833143 2.325234 2.194299 3.186218 4.117290 0.000000 4.518818 5.643223 6.922151 7.279703 6.426202 5.037294 3.277578 2.773832 4.574256 5.212467 6.355618 7.025104 6.264636 3.110829 2.188270 3.273890 1.098670 2.381611 3.000371 2.186467 3.884276 4.107990 1.760739 0.000000 4.642014 5.240864 6.599812 7.330435 6.874662 5.624175 4.050748 4.305103 4.876222 5.741131 7.045793 7.382706 7.309603 3.382741 3.323242 2.189140 2.215012 4.257228 3.700733 1.099628 2.445567 2.697142 2.390209 2.854827 0.000000 4.289175 4.887998 6.299175 7.077009 6.640868 5.359345 2.811228 2.860804 3.619592 4.220165 5.579358 6.064824 5.888438 2.849900 3.087939 2.156180 2.179929 3.744023 3.914299 1.101451 3.060432 2.425982 2.997059 2.330553 1.760719 0.000000 2.356684 1.336005 2.206192 3.393949 3.851603 3.479391 3.808852 5.019157 3.465161 4.723529 5.287303 4.886598 5.539776 3.022509 4.344182 2.834720 5.079930 5.088916 4.367586 4.349102 2.691134 2.472213 5.668669 5.923843 4.840514 4.783388 0.000000 3.009082 2.091278 2.968577 4.218602 4.693562 4.239356 3.057005 4.194671 2.031631 2.901821 3.400753 2.951613 3.941371 3.266174 4.800131 3.362156 5.425929 5.291290 5.275732 4.592293 3.892151 2.652983 6.310611 5.945353 5.302013 4.524388 2.161756 0.000000 4.398047 3.168982 3.448539 4.747571 5.586013 5.470147 5.480923 6.676285 4.813897 5.775866 6.241451 5.591517 6.744001 4.947037 6.305277 4.406064 6.817143 7.093238 6.348951 5.786924 4.232927 3.661708 7.373117 7.641474 6.045439 6.068824 2.066430 2.902325 0.000000 3.610661 2.633396 3.154061 4.320886 4.918651 4.655042 4.964972 6.147482 4.599052 5.764450 6.373645 5.887536 6.740672 4.126122 5.339133 3.518756 5.858775 6.199137 5.259292 4.934840 3.133587 3.005831 6.311670 6.769800 5.160997 5.406242 1.329289 3.023090 1.268526 0.000000 4.363863 3.050051 3.320678 4.696335 5.585736 5.478834 5.074822 6.246045 4.150492 4.912713 5.234880 4.498226 5.825122 4.894958 6.379045 4.580212 6.945220 7.036537 6.600971 5.927473 4.695306 3.733115 7.656722 7.637566 6.349798 6.013626 2.352225 2.120345 1.263252 2.232213 0.000000 5.810582 4.586044 4.640128 5.834115 6.783151 6.797971 6.959046 8.143597 6.281173 7.172347 7.594683 6.867095 8.142189 6.375575 7.670737 5.701447 8.105782 8.506130 7.627060 7.010769 5.393537 4.951191 8.567791 8.969624 7.108430 7.316362 3.467057 4.328834 1.494835 2.367776 2.374556 0.000000 6.008799 4.784514 4.559008 5.582168 6.608036 6.812300 7.484566 8.696974 6.852321 7.826291 8.146846 7.377783 8.585938 6.773260 8.002017 6.230073 8.571840 8.811821 7.827617 7.609121 5.792403 5.615929 8.972287 9.488821 7.726001 8.021748 3.774529 4.928935 2.123584 2.719686 3.033767 1.098605 0.000000 6.222929 5.147279 5.393258 6.566113 7.382578 7.259367 7.284614 8.424951 6.743404 7.660839 8.243300 7.607273 8.817890 6.605079 7.796957 5.701923 8.053428 8.718857 7.721647 6.880012 5.303726 4.970757 8.417597 8.945087 6.807668 7.225104 3.890328 4.901924 2.135782 2.622559 3.151166 1.096994 1.762840 0.000000 6.521376 5.220964 5.214479 6.448496 7.486252 7.542218 7.453459 8.618547 6.618619 7.336099 7.660518 6.854288 8.299100 7.064783 8.440413 6.429664 8.858985 9.230323 8.490500 7.703105 6.256378 5.572486 9.396476 9.656307 7.832871 7.880029 4.215111 4.606471 2.155850 3.280125 2.513496 1.094143 1.786672 1.793924 0.000000 5.711949 5.555782 6.106948 6.764521 6.876702 6.406898 4.154519 4.260778 3.227125 2.017131 1.097724 1.790564 1.794349 5.558318 6.597331 6.299388 7.140489 6.398461 7.479334 6.786494 7.240796 5.909206 8.235691 6.983764 7.744503 6.169457 6.286933 4.293129 7.088169 7.309494 6.015414 8.381758 8.991590 9.019050 8.346653 0.000000 5.001822 4.186740 4.899691 6.142506 6.682049 6.222618 4.208534 5.026692 3.001048 2.892518 3.315072 2.841608 4.287853 4.920987 6.379645 4.801547 6.694060 6.797157 7.044633 5.658062 5.510834 3.878684 7.654568 6.990977 6.272858 5.209926 4.089743 2.100022 4.003058 4.559813 2.926694 5.080067 5.909610 5.599218 4.936113 3.718967 0.000000 6.132879 5.343048 6.006518 7.236716 7.797387 7.342247 5.113608 5.773631 3.933492 3.476492 3.785474 3.369899 4.856231 5.962309 7.371480 5.786155 7.568179 7.752289 8.096471 6.484620 6.536580 4.836734 8.543001 7.766861 7.044519 5.901561 5.215312 3.258566 4.904173 5.575703 3.820157 5.792957 6.678999 6.270033 5.470557 3.864541 1.158841 0.000000 7.542658 6.775088 7.399035 8.614325 9.191411 8.740041 6.344601 6.852639 5.210787 4.511507 4.703880 4.370363 5.802254 7.297487 8.653163 7.076530 8.738476 8.996507 9.430336 7.625490 7.856850 6.118511 9.718434 8.839122 8.125839 6.928769 6.625486 4.692429 6.144541 6.898613 5.080662 6.852121 7.772084 7.278247 6.373238 4.467037 2.592889 1.434063 0.000000 7.988150 7.178625 7.640807 8.784478 9.422551 9.090387 6.857050 7.350547 5.641657 4.837503 4.708562 4.282839 5.764325 7.877723 9.251833 7.825011 9.465433 9.507344 10.026291 8.445881 8.605293 6.904580 10.478228 9.543396 9.022499 7.764646 7.163968 5.159152 6.686182 7.505487 5.529780 7.375230 8.214344 7.918735 6.825754 4.339344 3.141795 2.082392 1.097221 0.000000 8.116008 7.255023 7.856631 9.138548 9.793726 9.365178 7.079547 7.656314 5.974568 5.431299 5.703160 5.294187 6.796904 7.885818 9.263045 7.483896 9.278457 9.704663 9.984365 8.050462 8.175255 6.456431 10.202054 9.449303 8.427739 7.396806 6.917847 5.183812 6.132131 6.983157 5.170678 6.619526 7.581538 6.961916 6.034301 5.539207 3.146580 2.084179 1.097037 1.785113 0.000000 7.834159 7.239259 8.001906 9.183062 9.621896 9.039571 6.318877 6.644435 5.322925 4.458055 4.798096 4.714879 5.891111 7.392941 8.636944 7.160355 8.580410 8.935152 9.496330 7.495674 8.029815 6.262726 9.569116 8.558046 7.986559 6.678937 7.132550 5.172845 6.853835 7.476033 5.846656 7.643470 8.598305 7.983606 7.246199 4.416261 3.139265 2.081875 1.097191 1.785218 1.785766 0.000000 3.928121 3.450638 2.177506 1.091135 2.156783 3.422974 6.022849 7.006002 5.685771 6.713381 6.413758 5.869534 6.041073 5.430844 6.246840 6.291311 7.645187 6.378214 5.956583 7.668441 6.096380 6.379615 8.155106 8.349057 8.393424 8.162134 4.271488 5.063969 5.323582 5.033009 5.272685 6.228137 5.820798 7.032869 6.777432 7.433328 6.871505 7.918726 9.252173 9.330208 9.751971 9.893246 0.000000 3.432670 2.169607 1.094588 2.141891 3.368421 3.881103 5.144479 6.320506 4.444866 5.450367 5.358130 4.616684 5.428861 4.701187 5.973962 5.108102 7.070933 6.391043 5.929241 6.603495 5.027419 4.794637 7.712815 7.810803 7.238508 6.943639 2.494638 3.081881 2.998233 3.082110 2.793030 3.997012 3.852615 4.890318 4.437423 6.347006 4.749560 5.782104 7.115943 7.299749 7.475793 7.841611 2.501729 0.000000 2.182027 3.437422 3.876415 3.410635 2.136467 1.091132 3.636138 4.121623 4.357431 5.501915 5.833967 6.030261 5.269617 2.770207 2.549491 4.075632 4.070897 2.363765 2.246306 4.809300 4.081239 4.832607 4.482310 4.615327 5.649674 5.413850 4.409836 5.105655 6.447550 5.554797 6.480192 7.779086 7.809045 8.167409 8.553096 6.847050 7.007433 8.097547 9.466506 9.837641 10.134994 9.667685 4.290005 4.970834 0.000000 3.619838 4.115255 3.595909 2.348774 1.338360 2.343038 5.591847 6.257752 5.815021 6.889297 6.766587 6.636276 6.104221 4.865460 5.047643 6.049645 6.563126 4.887570 4.608835 7.098255 5.871357 6.554820 6.927248 7.156361 7.884857 7.696500 5.159857 6.005071 6.850785 6.165366 6.877754 7.974702 7.696412 8.574576 8.688305 7.794257 7.953739 9.049599 10.423163 10.598691 11.061068 10.839214 2.592131 4.484392 2.553801 0.000000 C17H21FN2O4Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.61130319999984 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHF/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2264868 0.1693760 0.1384735 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= 497 497 497 497 497 MxSgAt= 46 MxSgA2= 46. 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= 498 497 497 498 498 MxSgAt= 46 MxSgA2= 46. 1 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. 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. 14171 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 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= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 138 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. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.85D-01 1.54D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 9.55D-02 6.05D-02. 135 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 5.57D-04 2.97D-03. 135 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.93D-06 1.83D-04. 135 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 8.14D-09 6.19D-06. 104 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 9.92D-12 1.99D-07. 19 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 8.10D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 798 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 545.737 9.457 528.636 34.636 15.226 360.648 4.02818978e+00 1.38353767e+00 -2.48828057e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 44 45 46 6 6 6 6 6 6 6 8 7 8 6 1 1 6 6 6 6 1 1 6 1 1 1 1 1 1 1 46 6 8 8 6 1 1 1 1 7 6 6 1 1 1 1 1 1 9 -0.004038727 0.001433064 0.001801237 0.001568451 0.005114828 0.002565702 0.009199745 0.005473783 -0.001990024 -0.003486276 0.012941815 0.003894631 0.000979188 -0.008129557 -0.002192737 -0.001979341 -0.009941868 -0.002144301 -0.000280511 -0.001012686 -0.000661249 -0.000062527 0.001114980 -0.000195231 0.001313138 0.000227589 0.001216809 -0.000577310 0.000535452 -0.000784610 -0.000040084 0.000324438 0.000579452 -0.000038109 -0.000121664 -0.000062366 0.000067337 -0.000026578 -0.000097083 0.001291580 0.000630012 -0.000446480 -0.000431965 0.000292149 0.000151561 -0.000144745 0.000149949 0.000072447 0.000104901 -0.000023871 -0.000062065 0.000047910 0.000047373 -0.000023454 0.000054196 -0.000021303 -0.000016913 0.000069316 -0.000096174 0.000148053 -0.000026571 -0.000060842 0.000081439 0.000220667 0.000313865 0.000403149 -0.000021512 0.000069002 0.000098184 0.000055047 0.000069553 0.000047455 -0.000009249 0.000084249 0.000077498 -0.000003972 -0.000008858 -0.000050790 -0.000860035 -0.001459366 -0.000995684 0.001645262 0.000031416 0.000868445 0.001653342 0.000770605 0.001823725 -0.000772612 0.001955521 -0.001234806 0.000993390 -0.000891557 -0.001848840 -0.000091676 -0.000189749 0.000108572 -0.000109387 -0.000068902 0.000153711 -0.000025592 -0.000023747 -0.000005864 -0.000037750 -0.000084751 0.000036315 -0.000019425 -0.000001823 -0.000078433 -0.000574353 -0.000310436 -0.000570361 -0.000369565 -0.000008847 -0.000122524 -0.000056193 0.000145123 0.000024452 -0.000052085 -0.000014500 0.000027472 -0.000082484 -0.000014802 -0.000041828 -0.000060999 -0.000039407 0.000011593 0.007003661 -0.011976895 -0.006694078 -0.010463292 -0.014987135 0.000083244 0.007687544 0.013816977 0.000895666 -0.009238327 0.003973572 0.005148908 0.014987135 0.003336526 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) Closed 1 1 1 -1297.67340828051 -1297.67341583219 -0.000007551688 -1297.67341584652 -0.000000014325 -1297.67341584391 0.000000002608 -1297.67341584726 -0.000000003353 -1297.67341584723 0.000000000039 -1297.67341584707 0.000000000156 -1297.67341585 7 1.207330387192e+03 -8.250281691022e+03 3.123011118205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146971292 LenY= 2146719790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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0.97443 0.98537 1.01092 1.01374 1.03208 1.03962 1.05508 1.06284 1.07710 1.08258 1.09613 1.11208 1.12304 1.13531 1.13983 1.15007 1.15383 1.17253 1.18370 1.18997 1.19752 1.21034 1.22524 1.23618 1.24271 1.25034 1.25731 1.26913 1.27250 1.29030 1.29943 1.32320 1.33004 1.33308 1.35824 1.36254 1.37181 1.38362 1.41006 1.41323 1.42207 1.44981 1.45713 1.47876 1.48368 1.48712 1.49276 1.50754 1.51143 1.51611 1.52766 1.53175 1.54452 1.55461 1.55652 1.57476 1.58432 1.59276 1.60020 1.61184 1.62438 1.63713 1.64981 1.67083 1.68404 1.69083 1.69864 1.71008 1.71563 1.72525 1.73232 1.73985 1.74215 1.74230 1.75018 1.75095 1.75476 1.76172 1.76801 1.77328 1.77927 1.78186 1.78817 1.80095 1.81051 1.81415 1.81819 1.82777 1.83843 1.84500 1.84647 1.85054 1.85968 1.87926 1.88247 1.89080 1.90263 1.91840 1.91962 1.93016 1.93842 1.95016 1.95838 1.97083 1.97598 1.98897 2.00006 2.00799 2.02384 2.03944 2.04616 2.05941 2.06490 2.07447 2.08194 2.08881 2.09893 2.11611 2.11945 2.12699 2.14909 2.16518 2.17778 2.18629 2.19022 2.20473 2.21356 2.21755 2.24073 2.24547 2.25640 2.25970 2.26756 2.27148 2.27643 2.29051 2.31763 2.32354 2.33360 2.35167 2.36225 2.36784 2.37056 2.37410 2.38501 2.39341 2.39887 2.41218 2.42202 2.43288 2.43492 2.43996 2.44470 2.45821 2.46889 2.47905 2.48948 2.50321 2.51666 2.53069 2.55174 2.56846 2.58770 2.60339 2.61599 2.64992 2.65558 2.66325 2.67013 2.68692 2.69054 2.69807 2.70478 2.71644 2.72985 2.73868 2.75823 2.76952 2.77363 2.78670 2.80119 2.81207 2.81817 2.82105 2.82496 2.83405 2.84787 2.86591 2.87563 2.88435 2.89523 2.90355 2.91637 2.93930 2.95065 2.96683 2.97696 2.98452 3.00458 3.01860 3.02183 3.03092 3.03229 3.06173 3.07437 3.07617 3.08172 3.09307 3.10167 3.11175 3.12483 3.13165 3.15052 3.18975 3.21242 3.23045 3.32304 3.33905 3.36342 3.41914 3.48927 3.52684 3.53612 3.58672 3.67112 3.68512 3.76419 3.77580 3.90592 51.51972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C C O N O C H H C C C C H H C H H H H H H H Pd C O O C H H H H N C C H H H H H H F 0.104847 -0.331607 -0.006309 -0.127914 0.370396 -0.151315 0.373575 -0.364189 -0.301157 -0.326114 0.115238 0.052596 0.058129 -0.445645 0.073614 0.005485 -0.034700 0.035848 0.038023 -0.039924 0.054112 0.059272 0.043349 0.036415 0.049940 0.040721 0.351639 0.396360 0.302281 -0.395394 -0.433859 -0.093635 0.101357 0.093278 0.078544 0.067878 -0.065021 -0.122693 -0.039266 0.136387 0.136106 0.137002 0.073138 0.075745 0.061549 -0.244086 -0.00000 4.09091321e+00 1.38798302e+00 -2.21430806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3981 3.5279 -0.5628 10.9947 -112.9701 -164.6036 -151.6203 -15.7959 -7.9734 2.0199 30.0946 -21.5389 -8.5557 -15.7959 -7.9734 2.0199 362.2423 136.9302 -34.2035 96.5319 -84.8192 -15.6521 51.0662 -0.8186 -5.1843 28.3501 -3923.7009 -3736.1565 -2105.2425 -414.4666 -192.2110 -111.2076 36.9841 6.4591 69.2992 -1394.1019 -1216.7414 -913.7333 129.7274 47.5844 1.3669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1297.6734158 5.82E-9 3.058E-6 23.7505177,-18.8927948,-4.8577229,2.9876944,9.3528243,2.3158787 C01 [X(C17H21F1N2O4Pd1)] -3.402318 -2.6520151 -0.319605 0.000000324 -0.000001594 0.000001206 -0.000001404 -0.000000821 0.000002714 -0.000000141 -0.000001625 0.000004015 -0.000000437 -0.000003271 0.000004980 -0.000000168 -0.000003931 0.000004384 0.000000162 -0.000003241 0.000002128 0.000003168 -0.000000541 -0.000002461 0.000002011 -0.000001262 -0.000003823 0.000000151 -0.000001315 -0.000000802 0.000002582 -0.000001696 -0.000003861 0.000003222 -0.000003224 -0.000002614 0.000002393 -0.000003121 -0.000001250 0.000003489 -0.000004480 -0.000002096 0.000000439 0.000000258 -0.000000274 0.000000972 -0.000000602 -0.000002099 -0.000000111 0.000001789 -0.000001733 0.000000359 0.000001452 -0.000002785 0.000001904 -0.000001733 -0.000002091 0.000000331 -0.000000217 -0.000000383 0.000000074 0.000003267 -0.000002877 -0.000001399 0.000002753 0.000000134 -0.000000825 0.000001356 -0.000001644 0.000000235 0.000002108 -0.000003011 0.000001610 0.000001096 -0.000004799 -0.000000856 0.000004409 -0.000003245 0.000000450 0.000002810 -0.000004572 -0.000001636 0.000000794 0.000002031 -0.000000089 0.000001612 0.000002448 -0.000002910 0.000001730 0.000003940 -0.000001861 0.000003814 0.000003889 -0.000002124 0.000000917 0.000000964 -0.000005685 0.000003525 0.000003605 -0.000003968 0.000003069 0.000006538 -0.000004122 0.000005148 0.000004438 -0.000004234 0.000003411 0.000004843 0.000003760 -0.000003688 -0.000003574 -0.000000711 0.000003304 0.000000649 0.000001233 -0.000000172 -0.000005688 0.000000993 -0.000010123 -0.000006474 -0.000001483 0.000004507 -0.000005309 -0.000001488 0.000007847 0.000000177 0.000005128 0.000001313 -0.000002446 -0.000000228 -0.000004954 0.000006084 -0.000001719 -0.000002584 0.000004851 0.000001310 -0.000002569 0.000001661 0.000001299 -0.000005521 0.000004230 421.61130319999984 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHF/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NODE07 ERICK_004 CH TS attempt 1 MeCN in Solvent EM64L-G16RevC.01 132 C1[X(C17H21FN2O4Pd)] RM06L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.61130319999984 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHF/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; CH TS attempt 1 MeCN in Solvent Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 12 12 12 12 12 12 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 106 12 16 16 12 1 1 1 1 14 12 12 1 1 1 1 1 1 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 105.9032000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 237.3600000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "R2F_CH_attempt1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4214 1.3979 1.5064 1.4144 1.336 2.0913 1.3874 1.0946 1.3918 1.0911 1.3898 1.3384 1.0911 1.2282 1.3559 1.5546 1.3952 2.0316 1.4068 1.1061 1.1037 1.0977 1.5351 1.5472 1.5341 1.0985 1.1013 1.5219 1.1036 1.1008 1.5369 1.1004 1.0987 1.0996 1.1015 1.3293 2.1203 2.1 1.2685 1.2633 1.4948 1.0986 1.097 1.0941 1.1588 1.4341 1.0972 1.097 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.1593 120.0323 120.6594 118.9118 117.4137 116.5866 106.6318 114.341 74.5866 121.978 119.1534 118.836 117.389 122.4888 120.1216 122.9494 118.6925 118.3576 119.5875 122.0021 118.3944 124.9643 121.3808 113.6519 113.5097 127.8311 114.4483 110.0145 111.5744 112.0192 106.6438 108.6475 108.6793 109.1928 108.2106 114.7021 114.6772 108.9492 108.9286 101.069 106.3083 112.1081 108.0567 112.9805 110.1127 107.1962 103.7161 108.1393 113.734 110.9446 113.2998 106.9569 105.9048 110.6977 111.3616 111.547 111.026 106.3902 105.2555 112.242 109.5105 113.2678 110.3435 106.2477 162.2537 86.5149 92.8018 93.1485 87.8093 123.6907 117.6961 118.6052 105.3715 115.8032 108.9784 110.0359 111.8229 106.8153 109.1369 109.9133 109.9922 110.1479 109.9524 108.8862 108.8843 108.947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 A89 A90 A91 A92 A93 A94 2 9 28 37 2 9 28 37 28 28 37 38 28 28 37 38 37 31 38 39 37 31 38 39 31 37 10 36 31 37 10 36 -1 -1 -1 -1 -2 -2 -2 -2 180.6111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9578 179.7492 179.6521 185.3156 182.9143 178.2911 180.1922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 35 -1.8569 129.0465 -145.2682 173.737 -55.3596 30.3257 1.0193 179.537 -174.5463 3.9714 -74.0659 164.0896 47.7353 101.4611 -20.3835 -136.7378 1.7248 179.6237 -133.8292 44.0697 145.9188 -36.1823 -131.385 4.9452 116.2824 20.7708 -156.2372 -124.2917 58.7003 134.1043 -42.9037 -0.6913 179.054 -178.5966 1.1487 -0.2032 -179.9559 -179.9548 0.2926 0.0254 -178.5457 179.7789 1.2078 -6.9634 -162.3654 173.6657 18.2638 -134.1712 -8.8545 100.5563 45.2248 170.5416 -80.0477 122.8278 -78.3427 -48.1342 137.2097 156.6558 -18.0003 58.937 -63.1224 177.47 -158.4292 77.6588 -40.2503 80.1291 -43.7828 -161.692 -34.4938 -158.4058 83.6851 166.1558 48.3056 -70.3342 -72.435 169.7148 51.075 42.2033 -75.6469 165.7133 14.1346 135.1916 -106.6654 137.5023 -101.4407 16.7022 -102.6775 18.3795 136.5224 -34.2683 -157.9038 84.3474 81.6162 -42.0193 -159.7681 -158.0622 78.3023 -39.4465 12.5334 135.5142 -105.5222 -107.9728 15.008 133.9716 133.5508 -103.4685 15.4951 -75.3957 45.9999 -139.3156 90.007 -150.0588 -29.5073 -92.8915 27.0427 147.5942 -14.8345 164.1251 -9.8472 171.202 -67.155 49.6554 172.105 111.8591 -131.3306 -8.881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05513 0.00014 0.00021 0.00065 0.00085 0.00171 0.00535 0.00706 0.00735 0.00817 0.01030 0.01179 0.01443 0.01483 0.01571 0.01698 0.01776 0.01865 0.01933 0.02094 0.02126 0.02311 0.02329 0.02534 0.02735 0.03276 0.03370 0.03575 0.03606 0.03649 0.03738 0.03768 0.03866 0.03936 0.03993 0.04312 0.04358 0.04471 0.04501 0.04950 0.05112 0.05207 0.05269 0.05422 0.05798 0.05990 0.06060 0.06211 0.06295 0.06629 0.07287 0.07914 0.07996 0.08029 0.08882 0.09052 0.09154 0.09422 0.09538 0.09556 0.09955 0.10355 0.10545 0.10663 0.11604 0.11751 0.11938 0.12175 0.12456 0.13168 0.13234 0.13780 0.14381 0.15220 0.15316 0.15584 0.16198 0.17220 0.17455 0.18239 0.18500 0.18745 0.19451 0.20949 0.21392 0.22396 0.22571 0.23138 0.24239 0.24968 0.25747 0.26806 0.28717 0.29154 0.29710 0.30593 0.31156 0.32127 0.32866 0.33081 0.33175 0.33464 0.33497 0.33711 0.33974 0.34033 0.34152 0.34481 0.34646 0.34683 0.34765 0.34920 0.35110 0.35177 0.35317 0.35335 0.35785 0.35956 0.36414 0.37133 0.38900 0.40560 0.42294 0.42727 0.46026 0.47041 0.48355 0.52086 0.53510 0.64687 0.80066 1.27897 R36 R5 D2 D5 R6 1 0.76462 -0.57981 0.08803 0.08213 0.07922 R39 D19 A72 D20 A7 Angle between quadratic step and forces= 80.43 degrees. 1 2 0.00024131 0.00000007 0.00000007 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.68607 2.64159 2.84664 2.67290 2.52468 3.95194 2.62171 2.06847 2.63003 2.06195 2.62640 2.52913 2.06194 2.32104 2.56235 2.93779 2.63663 3.83923 2.65853 2.09018 2.08565 2.07440 2.90088 2.92371 2.89909 2.07579 2.08121 2.87600 2.08554 2.08019 2.90424 2.07942 2.07619 2.07800 2.08144 2.51199 4.00687 3.96847 2.39717 2.38720 2.82483 2.07606 2.07302 2.06763 2.18989 2.70999 2.07345 2.07310 2.07339 2.07972 2.09496 2.10590 2.07540 2.04926 2.03482 1.86108 1.99563 1.30178 2.12892 2.07962 2.07408 2.04883 2.13783 2.09652 2.14587 2.07158 2.06573 2.08720 2.12934 2.06637 2.18104 2.11849 1.98360 1.98112 2.23107 1.99750 1.92012 1.94734 1.95510 1.86128 1.89626 1.89681 1.90577 1.88863 2.00193 2.00149 1.90152 1.90116 1.76399 1.85543 1.95665 1.88595 1.97188 1.92183 1.87093 1.81019 1.88739 1.98503 1.93635 1.97745 1.86675 1.84839 1.93204 1.94363 1.94686 1.93777 1.85686 1.83706 1.95899 1.91132 1.97690 1.92586 1.85437 2.83186 1.50997 1.61970 1.62575 1.53256 2.15881 2.05418 2.07005 1.83908 2.02115 1.90203 1.92049 1.95168 1.86428 1.90480 1.91835 1.91973 1.92244 1.91903 1.90042 1.90039 1.90148 3.15226 3.15831 3.13722 3.13552 3.23437 3.19246 3.11177 3.14495 -0.03241 2.25229 -2.53541 3.03228 -0.96621 0.52928 0.01779 3.13351 -3.04641 0.06931 -1.29269 2.86390 0.83314 1.77083 -0.35576 -2.38652 0.03010 3.13503 -2.33576 0.76916 2.54676 -0.63150 -2.29310 0.08631 2.02951 0.36252 -2.72685 -2.16930 1.02451 2.34056 -0.74881 -0.01206 3.12508 -3.11710 0.02005 -0.00355 -3.14082 -3.14080 0.00511 0.00044 -3.11621 3.13773 0.02108 -0.12153 -2.83381 3.03104 0.31876 -2.34173 -0.15454 1.75504 0.78932 2.97651 -1.39710 2.14375 -1.36734 -0.84010 2.39476 2.73416 -0.31416 1.02865 -1.10169 3.09744 -2.76511 1.35540 -0.70250 1.39852 -0.76415 -2.82206 -0.60203 -2.76470 1.46058 2.89997 0.84309 -1.22756 -1.26423 2.96208 0.89143 0.73659 -1.32029 2.89224 0.24670 2.35954 -1.86166 2.39987 -1.77047 0.29151 -1.79206 0.32078 2.38277 -0.59810 -2.75594 1.47214 1.42447 -0.73338 -2.78848 -2.75871 1.36663 -0.68847 0.21875 2.36517 -1.84171 -1.88448 0.26194 2.33824 2.33090 -1.80587 0.27044 -1.31590 0.80285 -2.43152 1.57092 -2.61902 -0.51500 -1.62126 0.47198 2.57601 -0.25891 2.86452 -0.17187 2.98804 -1.17208 0.86665 3.00380 1.95231 -2.29215 -0.15500 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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2.67291 2.52469 3.95194 2.62171 2.06847 2.63003 2.06195 2.62640 2.52914 2.06194 2.32104 2.56234 2.93780 2.63662 3.83919 2.65853 2.09017 2.08565 2.07440 2.90088 2.92370 2.89909 2.07579 2.08121 2.87600 2.08554 2.08019 2.90424 2.07942 2.07619 2.07800 2.08144 2.51199 4.00687 3.96847 2.39717 2.38720 2.82483 2.07607 2.07301 2.06763 2.18989 2.70999 2.07344 2.07310 2.07340 2.07973 2.09496 2.10590 2.07540 2.04926 2.03485 1.86108 1.99561 1.30176 2.12892 2.07962 2.07408 2.04883 2.13783 2.09652 2.14587 2.07157 2.06573 2.08720 2.12933 2.06638 2.18104 2.11850 1.98359 1.98116 2.23119 1.99753 1.92012 1.94734 1.95510 1.86129 1.89626 1.89681 1.90577 1.88860 2.00194 2.00150 1.90152 1.90118 1.76399 1.85542 1.95665 1.88595 1.97188 1.92183 1.87093 1.81017 1.88739 1.98504 1.93634 1.97747 1.86675 1.84839 1.93204 1.94363 1.94686 1.93777 1.85686 1.83705 1.95900 1.91131 1.97690 1.92586 1.85437 2.83184 1.51001 1.61967 1.62574 1.53257 2.15881 2.05419 2.07005 1.83907 2.02113 1.90200 1.92051 1.95168 1.86428 1.90478 1.91837 1.91983 1.92247 1.91891 1.90050 1.90037 1.90142 3.15224 3.15831 3.13721 3.13553 3.23441 3.19248 3.11182 3.14512 -0.03241 2.25229 -2.53541 3.03228 -0.96621 0.52927 0.01779 3.13351 -3.04640 0.06932 -1.29271 2.86391 0.83313 1.77081 -0.35576 -2.38654 0.03010 3.13503 -2.33576 0.76916 2.54678 -0.63148 -2.29311 0.08630 2.02948 0.36242 -2.72693 -2.16940 1.02443 2.34046 -0.74889 -0.01206 3.12508 -3.11710 0.02005 -0.00355 -3.14082 -3.14080 0.00511 0.00044 -3.11621 3.13773 0.02107 -0.12144 -2.83422 3.03110 0.31833 -2.34150 -0.15432 1.75527 0.78958 2.97676 -1.39684 2.14314 -1.36750 -0.83975 2.39515 2.73400 -0.31428 1.02866 -1.10168 3.09745 -2.76515 1.35537 -0.70254 1.39851 -0.76415 -2.82206 -0.60205 -2.76471 1.46056 2.90002 0.84316 -1.22750 -1.26419 2.96213 0.89147 0.73663 -1.32023 2.89229 0.24669 2.35953 -1.86167 2.39985 -1.77049 0.29149 -1.79207 0.32077 2.38276 -0.59813 -2.75598 1.47209 1.42442 -0.73342 -2.78853 -2.75875 1.36659 -0.68852 0.21878 2.36520 -1.84167 -1.88445 0.26197 2.33828 2.33093 -1.80583 0.27048 -1.31578 0.80293 -2.43148 1.57165 -2.61804 -0.51424 -1.62056 0.47295 2.57674 -0.25896 2.86443 -0.17187 2.98808 -1.17251 0.86621 3.00341 1.95183 -2.29263 -0.15543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001340 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.238221e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 20 20 27 28 28 29 29 29 32 32 32 37 38 39 39 39 2 6 14 3 27 28 4 44 5 43 6 46 45 8 9 14 10 28 11 12 13 36 15 16 17 18 19 20 21 22 20 23 24 25 26 30 31 37 30 31 32 33 34 35 38 39 40 41 42 1.4214 1.3979 1.5064 1.4144 1.336 2.0913 1.3874 1.0946 1.3918 1.0911 1.3898 1.3384 1.0911 1.2282 1.3559 1.5546 1.3952 2.0316 1.4068 1.1061 1.1037 1.0977 1.5351 1.5472 1.5341 1.0985 1.1013 1.5219 1.1036 1.1008 1.5369 1.1004 1.0987 1.0996 1.1015 1.3293 2.1203 2.1 1.2685 1.2633 1.4948 1.0986 1.097 1.0941 1.1588 1.4341 1.0972 1.097 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 6 1 1 1 3 3 27 2 2 4 3 3 5 4 4 6 1 1 5 8 8 9 7 7 10 9 10 10 10 12 12 13 1 1 1 7 7 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 2 2 2 9 31 30 30 31 27 28 29 29 29 33 33 34 38 38 38 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 27 28 28 28 28 29 29 29 30 31 32 32 32 32 32 32 39 39 39 39 39 39 6 14 14 3 27 28 27 28 28 4 44 44 5 43 43 6 46 46 5 45 45 9 14 14 10 28 28 11 12 13 36 13 36 36 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 30 9 31 37 37 31 32 32 29 29 33 34 35 34 35 35 40 41 42 41 42 42 119.1593 120.0323 120.6594 118.9118 117.4137 116.5866 106.6318 114.341 74.5866 121.978 119.1534 118.836 117.389 122.4888 120.1216 122.9494 118.6925 118.3576 119.5875 122.0021 118.3944 124.9643 121.3808 113.6519 113.5097 127.8311 114.4483 110.0145 111.5744 112.0192 106.6438 108.6475 108.6793 109.1928 108.2106 114.7021 114.6772 108.9492 108.9286 101.069 106.3083 112.1081 108.0567 112.9805 110.1127 107.1962 103.7161 108.1393 113.734 110.9446 113.2998 106.9569 105.9048 110.6977 111.3616 111.547 111.026 106.3902 105.2555 112.242 109.5105 113.2678 110.3435 106.2477 162.2537 86.5149 92.8018 93.1485 87.8093 123.6907 117.6961 118.6052 105.3715 115.8032 108.9784 110.0359 111.8229 106.8153 109.1369 109.9133 109.9922 110.1479 109.9524 108.8862 108.8843 108.947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 A90 A91 A92 A93 2 9 28 37 2 9 28 28 28 37 38 28 28 37 37 31 38 39 37 31 38 31 37 10 36 31 37 10 -1 -1 -1 -1 -2 -2 -2 180.6111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9578 179.7492 179.6521 185.3156 182.9143 178.2911 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 14 14 14 2 2 14 14 2 2 2 6 6 6 1 1 27 27 28 28 1 3 28 1 1 3 3 27 27 2 2 44 44 3 3 43 43 4 4 46 46 8 8 14 14 8 8 8 9 9 9 7 28 7 7 10 10 9 9 9 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 2 2 37 9 9 9 31 31 31 31 32 30 32 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 2 2 2 2 2 2 6 6 6 6 14 14 14 14 14 14 3 3 3 3 3 3 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 14 14 10 10 28 28 28 28 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 31 31 39 39 39 39 39 39 30 30 31 31 32 32 32 32 32 3 27 28 3 27 28 5 45 5 45 7 15 16 7 15 16 4 44 4 44 4 44 30 30 30 9 31 9 31 9 31 5 43 5 43 6 46 6 46 1 45 1 45 10 28 10 28 1 15 16 1 15 16 11 11 2 37 2 37 12 13 36 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 29 29 29 40 41 42 40 41 42 27 27 28 28 33 34 35 33 34 -1.8569 129.0465 -145.2682 173.737 -55.3596 30.3257 1.0193 179.537 -174.5463 3.9714 -74.0659 164.0896 47.7353 101.4611 -20.3835 -136.7378 1.7248 179.6237 -133.8292 44.0697 145.9188 -36.1823 -131.385 4.9452 116.2824 20.7708 -156.2372 -124.2917 58.7003 134.1043 -42.9037 -0.6913 179.054 -178.5966 1.1487 -0.2032 -179.9559 -179.9548 0.2926 0.0254 -178.5457 179.7789 1.2078 -6.9634 -162.3654 173.6657 18.2638 -134.1712 -8.8545 100.5563 45.2248 170.5416 -80.0477 122.8278 -78.3427 -48.1342 137.2097 156.6558 -18.0003 58.937 -63.1224 177.47 -158.4292 77.6588 -40.2503 80.1291 -43.7828 -161.692 -34.4938 -158.4058 83.6851 166.1558 48.3056 -70.3342 -72.435 169.7148 51.075 42.2033 -75.6469 165.7133 14.1346 135.1916 -106.6654 137.5023 -101.4407 16.7022 -102.6775 18.3795 136.5224 -34.2683 -157.9038 84.3474 81.6162 -42.0193 -159.7681 -158.0622 78.3023 -39.4465 12.5334 135.5142 -105.5222 -107.9728 15.008 133.9716 133.5508 -103.4685 15.4951 -75.3957 45.9999 -139.3156 90.007 -150.0588 -29.5073 -92.8915 27.0427 147.5942 -14.8345 164.1251 -9.8472 171.202 -67.155 49.6554 172.105 111.8591 -131.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 501 A 472 A 472 812 501 98 98 2622.2696792129 46 46 46 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.421408 0.000000 2.442342 1.414439 0.000000 2.837404 2.450275 1.387351 0.000000 2.409191 2.776947 2.374490 1.391750 0.000000 1.397872 2.431190 2.786674 2.443915 1.389830 0.000000 2.479858 3.163356 4.381374 4.979390 4.546603 3.413153 0.000000 3.512842 4.358071 5.524070 5.983105 5.378838 4.186038 1.228241 0.000000 2.772760 2.825672 3.901816 4.723999 4.659146 3.834251 1.355936 2.292580 0.000000 4.129704 4.123007 5.042163 5.839309 5.817328 5.066662 2.301002 2.634168 1.395244 0.000000 4.640833 4.485209 5.047308 5.701089 5.805267 5.338977 3.304589 3.630124 2.295539 1.406831 0.000000 4.627911 4.147805 4.498664 5.254319 5.617781 5.360186 3.807531 4.404164 2.575683 2.084929 1.106074 0.000000 4.461294 4.525422 4.970643 5.361742 5.297965 4.884883 3.316407 3.523276 2.614238 2.088431 1.103680 1.795040 0.000000 1.506378 2.536306 3.823448 4.340465 3.793843 2.524040 1.554614 2.431868 2.438590 3.703868 4.603615 4.865430 4.545130 0.000000 2.560931 3.864664 4.996673 5.194456 4.289776 2.903550 2.514598 2.729366 3.735371 4.814065 5.712576 6.141423 5.475241 1.535081 0.000000 2.570790 3.060165 4.437970 5.223197 4.907035 3.754143 2.524082 3.327523 3.133464 4.310110 5.426285 5.591685 5.633054 1.547159 2.379525 0.000000 3.811132 4.912717 6.190150 6.573400 5.769703 4.391838 3.113204 3.034704 4.359548 5.250881 6.388221 6.905243 6.327802 2.456142 1.534130 2.430846 0.000000 2.993219 4.367622 5.364605 5.374403 4.321361 2.985264 2.656271 2.527349 3.915461 4.818869 5.563453 6.112490 5.145094 2.198254 1.098459 3.355170 2.208170 0.000000 2.657395 3.959421 4.926283 4.958404 3.973292 2.686443 3.442698 3.798543 4.526735 5.720412 6.531021 6.843369 6.246456 2.148823 1.101327 2.788576 2.174502 1.770552 0.000000 3.798120 4.510586 5.895932 6.584930 6.081031 4.788145 2.975817 3.232249 3.900177 4.787304 6.060717 6.450603 6.259967 2.413822 2.451062 1.521912 1.536855 3.330990 3.061456 0.000000 2.722595 3.146083 4.370647 5.076368 4.777199 3.736855 3.468954 4.302156 4.026225 5.291520 6.310811 6.363335 6.464580 2.162139 2.713383 1.103618 2.863776 3.780843 2.672694 2.176004 0.000000 2.969946 2.961741 4.329396 5.352507 5.307471 4.318177 2.745625 3.676114 2.881783 3.957861 5.085266 5.122426 5.490537 2.230786 3.383536 1.100790 3.402820 4.264725 3.838664 2.203012 1.771536 0.000000 4.487114 5.606923 6.820171 7.114422 6.244681 4.908291 4.173520 4.108780 5.401296 6.341557 7.466153 7.951346 7.375269 3.305145 2.181214 3.100501 1.100383 2.833143 2.325234 2.194299 3.186218 4.117290 0.000000 4.518818 5.643223 6.922151 7.279703 6.426202 5.037294 3.277578 2.773832 4.574256 5.212467 6.355618 7.025104 6.264636 3.110829 2.188270 3.273890 1.098670 2.381611 3.000371 2.186467 3.884276 4.107990 1.760739 0.000000 4.642014 5.240864 6.599812 7.330435 6.874662 5.624175 4.050748 4.305103 4.876222 5.741131 7.045793 7.382706 7.309603 3.382741 3.323242 2.189140 2.215012 4.257228 3.700733 1.099628 2.445567 2.697142 2.390209 2.854827 0.000000 4.289175 4.887998 6.299175 7.077009 6.640868 5.359345 2.811228 2.860804 3.619592 4.220165 5.579358 6.064824 5.888438 2.849900 3.087939 2.156180 2.179929 3.744023 3.914299 1.101451 3.060432 2.425982 2.997059 2.330553 1.760719 0.000000 2.356684 1.336005 2.206192 3.393949 3.851603 3.479391 3.808852 5.019157 3.465161 4.723529 5.287303 4.886598 5.539776 3.022509 4.344182 2.834720 5.079930 5.088916 4.367586 4.349102 2.691134 2.472213 5.668669 5.923843 4.840514 4.783388 0.000000 3.009082 2.091278 2.968577 4.218602 4.693562 4.239356 3.057005 4.194671 2.031631 2.901821 3.400753 2.951613 3.941371 3.266174 4.800131 3.362156 5.425929 5.291290 5.275732 4.592293 3.892151 2.652983 6.310611 5.945353 5.302013 4.524388 2.161756 0.000000 4.398047 3.168982 3.448539 4.747571 5.586013 5.470147 5.480923 6.676285 4.813897 5.775866 6.241451 5.591517 6.744001 4.947037 6.305277 4.406064 6.817143 7.093238 6.348951 5.786924 4.232927 3.661708 7.373117 7.641474 6.045439 6.068824 2.066430 2.902325 0.000000 3.610661 2.633396 3.154061 4.320886 4.918651 4.655042 4.964972 6.147482 4.599052 5.764450 6.373645 5.887536 6.740672 4.126122 5.339133 3.518756 5.858775 6.199137 5.259292 4.934840 3.133587 3.005831 6.311670 6.769800 5.160997 5.406242 1.329289 3.023090 1.268526 0.000000 4.363863 3.050051 3.320678 4.696335 5.585736 5.478834 5.074822 6.246045 4.150492 4.912713 5.234880 4.498226 5.825122 4.894958 6.379045 4.580212 6.945220 7.036537 6.600971 5.927473 4.695306 3.733115 7.656722 7.637566 6.349798 6.013626 2.352225 2.120345 1.263252 2.232213 0.000000 5.810582 4.586044 4.640128 5.834115 6.783151 6.797971 6.959046 8.143597 6.281173 7.172347 7.594683 6.867095 8.142189 6.375575 7.670737 5.701447 8.105782 8.506130 7.627060 7.010769 5.393537 4.951191 8.567791 8.969624 7.108430 7.316362 3.467057 4.328834 1.494835 2.367776 2.374556 0.000000 6.008799 4.784514 4.559008 5.582168 6.608036 6.812300 7.484566 8.696974 6.852321 7.826291 8.146846 7.377783 8.585938 6.773260 8.002017 6.230073 8.571840 8.811821 7.827617 7.609121 5.792403 5.615929 8.972287 9.488821 7.726001 8.021748 3.774529 4.928935 2.123584 2.719686 3.033767 1.098605 0.000000 6.222929 5.147279 5.393258 6.566113 7.382578 7.259367 7.284614 8.424951 6.743404 7.660839 8.243300 7.607273 8.817890 6.605079 7.796957 5.701923 8.053428 8.718857 7.721647 6.880012 5.303726 4.970757 8.417597 8.945087 6.807668 7.225104 3.890328 4.901924 2.135782 2.622559 3.151166 1.096994 1.762840 0.000000 6.521376 5.220964 5.214479 6.448496 7.486252 7.542218 7.453459 8.618547 6.618619 7.336099 7.660518 6.854288 8.299100 7.064783 8.440413 6.429664 8.858985 9.230323 8.490500 7.703105 6.256378 5.572486 9.396476 9.656307 7.832871 7.880029 4.215111 4.606471 2.155850 3.280125 2.513496 1.094143 1.786672 1.793924 0.000000 5.711949 5.555782 6.106948 6.764521 6.876702 6.406898 4.154519 4.260778 3.227125 2.017131 1.097724 1.790564 1.794349 5.558318 6.597331 6.299388 7.140489 6.398461 7.479334 6.786494 7.240796 5.909206 8.235691 6.983764 7.744503 6.169457 6.286933 4.293129 7.088169 7.309494 6.015414 8.381758 8.991590 9.019050 8.346653 0.000000 5.001822 4.186740 4.899691 6.142506 6.682049 6.222618 4.208534 5.026692 3.001048 2.892518 3.315072 2.841608 4.287853 4.920987 6.379645 4.801547 6.694060 6.797157 7.044633 5.658062 5.510834 3.878684 7.654568 6.990977 6.272858 5.209926 4.089743 2.100022 4.003058 4.559813 2.926694 5.080067 5.909610 5.599218 4.936113 3.718967 0.000000 6.132879 5.343048 6.006518 7.236716 7.797387 7.342247 5.113608 5.773631 3.933492 3.476492 3.785474 3.369899 4.856231 5.962309 7.371480 5.786155 7.568179 7.752289 8.096471 6.484620 6.536580 4.836734 8.543001 7.766861 7.044519 5.901561 5.215312 3.258566 4.904173 5.575703 3.820157 5.792957 6.678999 6.270033 5.470557 3.864541 1.158841 0.000000 7.542658 6.775088 7.399035 8.614325 9.191411 8.740041 6.344601 6.852639 5.210787 4.511507 4.703880 4.370363 5.802254 7.297487 8.653163 7.076530 8.738476 8.996507 9.430336 7.625490 7.856850 6.118511 9.718434 8.839122 8.125839 6.928769 6.625486 4.692429 6.144541 6.898613 5.080662 6.852121 7.772084 7.278247 6.373238 4.467037 2.592889 1.434063 0.000000 7.988150 7.178625 7.640807 8.784478 9.422551 9.090387 6.857050 7.350547 5.641657 4.837503 4.708562 4.282839 5.764325 7.877723 9.251833 7.825011 9.465433 9.507344 10.026291 8.445881 8.605293 6.904580 10.478228 9.543396 9.022499 7.764646 7.163968 5.159152 6.686182 7.505487 5.529780 7.375230 8.214344 7.918735 6.825754 4.339344 3.141795 2.082392 1.097221 0.000000 8.116008 7.255023 7.856631 9.138548 9.793726 9.365178 7.079547 7.656314 5.974568 5.431299 5.703160 5.294187 6.796904 7.885818 9.263045 7.483896 9.278457 9.704663 9.984365 8.050462 8.175255 6.456431 10.202054 9.449303 8.427739 7.396806 6.917847 5.183812 6.132131 6.983157 5.170678 6.619526 7.581538 6.961916 6.034301 5.539207 3.146580 2.084179 1.097037 1.785113 0.000000 7.834159 7.239259 8.001906 9.183062 9.621896 9.039571 6.318877 6.644435 5.322925 4.458055 4.798096 4.714879 5.891111 7.392941 8.636944 7.160355 8.580410 8.935152 9.496330 7.495674 8.029815 6.262726 9.569116 8.558046 7.986559 6.678937 7.132550 5.172845 6.853835 7.476033 5.846656 7.643470 8.598305 7.983606 7.246199 4.416261 3.139265 2.081875 1.097191 1.785218 1.785766 0.000000 3.928121 3.450638 2.177506 1.091135 2.156783 3.422974 6.022849 7.006002 5.685771 6.713381 6.413758 5.869534 6.041073 5.430844 6.246840 6.291311 7.645187 6.378214 5.956583 7.668441 6.096380 6.379615 8.155106 8.349057 8.393424 8.162134 4.271488 5.063969 5.323582 5.033009 5.272685 6.228137 5.820798 7.032869 6.777432 7.433328 6.871505 7.918726 9.252173 9.330208 9.751971 9.893246 0.000000 3.432670 2.169607 1.094588 2.141891 3.368421 3.881103 5.144479 6.320506 4.444866 5.450367 5.358130 4.616684 5.428861 4.701187 5.973962 5.108102 7.070933 6.391043 5.929241 6.603495 5.027419 4.794637 7.712815 7.810803 7.238508 6.943639 2.494638 3.081881 2.998233 3.082110 2.793030 3.997012 3.852615 4.890318 4.437423 6.347006 4.749560 5.782104 7.115943 7.299749 7.475793 7.841611 2.501729 0.000000 2.182027 3.437422 3.876415 3.410635 2.136467 1.091132 3.636138 4.121623 4.357431 5.501915 5.833967 6.030261 5.269617 2.770207 2.549491 4.075632 4.070897 2.363765 2.246306 4.809300 4.081239 4.832607 4.482310 4.615327 5.649674 5.413850 4.409836 5.105655 6.447550 5.554797 6.480192 7.779086 7.809045 8.167409 8.553096 6.847050 7.007433 8.097547 9.466506 9.837641 10.134994 9.667685 4.290005 4.970834 0.000000 3.619838 4.115255 3.595909 2.348774 1.338360 2.343038 5.591847 6.257752 5.815021 6.889297 6.766587 6.636276 6.104221 4.865460 5.047643 6.049645 6.563126 4.887570 4.608835 7.098255 5.871357 6.554820 6.927248 7.156361 7.884857 7.696500 5.159857 6.005071 6.850785 6.165366 6.877754 7.974702 7.696412 8.574576 8.688305 7.794257 7.953739 9.049599 10.423163 10.598691 11.061068 10.839214 2.592131 4.484392 2.553801 0.000000 C17H21FN2O4Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.61130319999984 AuxInfo=1/0/N:32,11,17,20,4,3,15,16,6,29,5,1,2,7,14,46,9,31,8,10,30,27;39,38,37;28/E:(3,4)(7,8);;/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17-1,18-1,19.1,22.2;2.2,3.1;/rA:46C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHH2PdC3OOCHHHHN2C2CHHHHHHF/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s27s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s4;s3;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2264868 0.1693760 0.1384735 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= 498 497 497 498 498 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1297.67341584718 -1297.67341584717 0.000000000010 -1297.67341584722 -0.000000000051 -1297.67341585 3 1.207330389398e+03 -8.250281671267e+03 3.123011096244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146971292 LenY= 2146719790 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 14171 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 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= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 138 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. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 6.44D+02 1.25D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 1.94D+02 2.53D+00. 138 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 2.31D+00 1.06D-01. 138 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 2.15D-02 8.54D-03. 138 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 3.68D-05 3.16D-04. 105 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 3.79D-08 1.05D-05. 19 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 3.34D-11 2.79D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 2.40D-14 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 817 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.008 0.771 379.971 21.900 0.915 292.050 545.001 12.165 522.976 35.589 11.867 363.598 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) PT96758.900S 2023-10-12T20:00:13.000 -24.52493 -18.99777 -18.97470 -18.97017 -18.92158 -14.21364 -14.21350 -10.17959 -10.15586 -10.13526 -10.13164 -10.09635 -10.09497 -10.08539 -10.07955 -10.07139 -10.07024 -10.06865 -10.06254 -10.05920 -10.05336 -10.04607 -10.04601 -10.04358 -3.40028 -2.10252 -2.10113 -2.06372 -1.19866 -1.04198 -1.03720 -0.96164 -0.95304 -0.88546 -0.83224 -0.79985 -0.77845 -0.73116 -0.72806 -0.71312 -0.69469 -0.66516 -0.66142 -0.62181 -0.58362 -0.58002 -0.54559 -0.51885 -0.51480 -0.50938 -0.49134 -0.48532 -0.47635 -0.45808 -0.45231 -0.43958 -0.43716 -0.43545 -0.43108 -0.42726 -0.42532 -0.42397 -0.41885 -0.41690 -0.41632 -0.40657 -0.39597 -0.38266 -0.37781 -0.36946 -0.36740 -0.36032 -0.35075 -0.34871 -0.34360 -0.33621 -0.33126 -0.32964 -0.32596 -0.31258 -0.30692 -0.30291 -0.30105 -0.29537 -0.29333 -0.28322 -0.27782 -0.27018 -0.26587 -0.25464 -0.24727 -0.23709 -0.23208 -0.22195 -0.21258 -0.20388 -0.19291 -0.17786 -0.10715 -0.04334 -0.03769 -0.01901 -0.01117 -0.00644 0.02318 0.04143 0.04657 0.06087 0.06477 0.07611 0.08438 0.09433 0.10033 0.10343 0.11151 0.11681 0.12141 0.13226 0.13276 0.13680 0.14222 0.14318 0.14489 0.14622 0.14899 0.15170 0.15679 0.15926 0.16403 0.17003 0.17784 0.17901 0.18289 0.19086 0.20050 0.20828 0.21368 0.22073 0.23193 0.23683 0.24211 0.25663 0.27103 0.27650 0.28262 0.29134 0.29291 0.31273 0.32278 0.33218 0.34249 0.35184 0.37665 0.37707 0.39220 0.40457 0.41994 0.42052 0.43015 0.43391 0.44502 0.45380 0.45597 0.46342 0.46542 0.47537 0.48152 0.48510 0.48522 0.49362 0.49813 0.50655 0.51468 0.51843 0.52275 0.52745 0.53225 0.54311 0.54894 0.55204 0.55943 0.56163 0.56982 0.57862 0.58011 0.58507 0.58782 0.59029 0.59874 0.60303 0.61012 0.61546 0.61808 0.62002 0.62680 0.62938 0.63087 0.63238 0.63778 0.64193 0.64681 0.64783 0.65296 0.65878 0.66108 0.66670 0.66776 0.66921 0.67725 0.68146 0.68614 0.68902 0.69267 0.70018 0.70564 0.70987 0.71757 0.71965 0.72763 0.73469 0.74151 0.74627 0.75076 0.76913 0.77258 0.77857 0.79796 0.81392 0.81732 0.82886 0.84286 0.84900 0.86063 0.87093 0.88412 0.90121 0.91658 0.93158 0.93701 0.94074 0.95269 0.96149 0.97443 0.98537 1.01092 1.01374 1.03208 1.03962 1.05508 1.06284 1.07710 1.08258 1.09613 1.11208 1.12304 1.13531 1.13983 1.15007 1.15383 1.17253 1.18370 1.18997 1.19752 1.21034 1.22524 1.23618 1.24271 1.25034 1.25731 1.26913 1.27250 1.29030 1.29943 1.32320 1.33004 1.33308 1.35824 1.36254 1.37181 1.38362 1.41006 1.41323 1.42207 1.44981 1.45713 1.47876 1.48368 1.48712 1.49276 1.50754 1.51143 1.51611 1.52766 1.53175 1.54452 1.55461 1.55652 1.57476 1.58432 1.59276 1.60020 1.61184 1.62438 1.63713 1.64981 1.67083 1.68404 1.69083 1.69864 1.71008 1.71563 1.72525 1.73232 1.73985 1.74215 1.74230 1.75018 1.75095 1.75476 1.76172 1.76801 1.77328 1.77927 1.78186 1.78817 1.80095 1.81051 1.81415 1.81819 1.82777 1.83843 1.84500 1.84647 1.85054 1.85968 1.87926 1.88247 1.89080 1.90263 1.91840 1.91962 1.93016 1.93842 1.95016 1.95838 1.97083 1.97598 1.98897 2.00006 2.00799 2.02384 2.03944 2.04616 2.05941 2.06490 2.07447 2.08194 2.08881 2.09893 2.11611 2.11945 2.12699 2.14909 2.16518 2.17778 2.18629 2.19022 2.20473 2.21356 2.21755 2.24073 2.24547 2.25640 2.25970 2.26756 2.27148 2.27643 2.29051 2.31763 2.32354 2.33360 2.35167 2.36225 2.36784 2.37056 2.37410 2.38501 2.39341 2.39887 2.41218 2.42202 2.43288 2.43492 2.43996 2.44470 2.45821 2.46889 2.47905 2.48948 2.50321 2.51666 2.53069 2.55174 2.56846 2.58770 2.60339 2.61599 2.64992 2.65558 2.66325 2.67013 2.68692 2.69054 2.69807 2.70478 2.71644 2.72985 2.73868 2.75823 2.76952 2.77363 2.78670 2.80119 2.81207 2.81817 2.82105 2.82496 2.83405 2.84787 2.86591 2.87563 2.88435 2.89523 2.90355 2.91637 2.93930 2.95065 2.96683 2.97696 2.98452 3.00458 3.01860 3.02183 3.03092 3.03229 3.06173 3.07437 3.07617 3.08172 3.09307 3.10167 3.11175 3.12483 3.13165 3.15052 3.18975 3.21242 3.23045 3.32304 3.33905 3.36342 3.41914 3.48927 3.52684 3.53612 3.58672 3.67112 3.68512 3.76419 3.77580 3.90592 51.51972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C C C C O N O C H H C C C C H H C H H H H H H H Pd C O O C H H H H N C C H H H H H H F 0.104847 -0.331607 -0.006309 -0.127914 0.370396 -0.151315 0.373575 -0.364189 -0.301157 -0.326113 0.115238 0.052596 0.058129 -0.445645 0.073614 0.005485 -0.034700 0.035848 0.038023 -0.039924 0.054112 0.059272 0.043349 0.036415 0.049940 0.040721 0.351639 0.396359 0.302281 -0.395393 -0.433859 -0.093635 0.101357 0.093279 0.078544 0.067878 -0.065021 -0.122693 -0.039266 0.136387 0.136106 0.137002 0.073138 0.075745 0.061549 -0.244086 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 20 28 29 30 31 32 37 38 39 46 C C C C C C C O N O C C C C C C Pd C O O C N C C F 0.104847 -0.331607 0.069436 -0.054776 0.370396 -0.089766 0.373575 -0.364189 -0.301157 -0.326113 0.293840 -0.445645 0.147486 0.118869 0.045065 0.050737 0.396359 0.302281 -0.043755 -0.433859 0.179544 -0.065021 -0.122693 0.370230 -0.244086 -0.00000 4.09091172e+00 1.38798237e+00 -2.21430298e-01 4.26007678e+02 7.70879304e-01 3.79970729e+02 2.18997957e+01 9.14509339e-01 2.92049931e+02 -1587.1928 -0.0009 -0.0008 -0.0005 2.8732 9.8489 15.0871 28.7899 31.8802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1587.1928 28.2606 31.8184 37.3631 42.7412 44.7851 52.3618 67.0374 70.3399 79.1049 91.0212 106.2294 115.9788 117.4003 139.5845 148.6212 168.9726 174.8481 197.6441 206.0138 210.7482 218.5938 232.9679 237.8678 248.5859 272.5768 286.1306 305.0378 317.0901 328.0274 353.9501 378.6097 398.9966 420.2557 431.5484 443.0062 481.1923 504.3422 515.1520 540.5070 577.7572 593.1179 611.8221 630.0917 662.9665 668.5200 701.5309 730.3196 762.1295 780.4457 814.7640 823.5256 852.2717 878.5422 895.0248 921.0446 940.2583 964.5835 974.7815 983.8835 993.6509 996.6596 1012.9928 1014.3131 1015.2272 1022.3933 1025.8092 1034.6225 1039.6446 1045.8286 1066.0528 1078.9014 1097.0723 1128.4137 1154.7587 1159.1469 1178.0125 1197.3247 1213.6939 1215.8842 1230.5870 1248.3865 1267.4615 1289.3542 1294.3445 1316.9332 1327.8903 1338.9247 1341.2361 1349.4106 1358.0934 1369.7401 1385.7539 1387.9644 1399.2205 1416.1111 1417.9443 1423.8396 1429.2710 1430.8551 1433.9277 1434.5850 1450.5960 1455.6705 1457.7828 1494.4670 1510.8018 1623.1545 1647.5065 1659.4690 1740.7512 2395.0475 2978.0485 3035.7500 3050.2586 3053.0366 3062.1897 3063.4601 3064.9846 3080.4304 3111.8789 3118.2520 3128.5120 3138.7555 3160.7104 3169.1257 3178.0216 3192.2469 3193.2992 3210.3963 3211.7170 3211.8223 1.0998 4.6231 4.5128 3.2774 2.9660 1.1055 1.6985 2.4081 4.1686 4.4549 3.7642 4.6419 3.3907 2.3633 6.5044 5.4082 4.0413 5.1051 4.4348 3.5840 2.1076 4.3654 4.4528 5.1147 2.9474 5.6274 5.6457 7.9443 6.1090 2.7725 5.2796 5.1209 7.8259 3.9012 4.4271 5.2691 3.4275 4.8752 3.6821 4.5873 2.5253 6.0618 3.1609 2.7433 4.0220 5.2253 5.2134 4.5486 1.7435 2.7629 2.3285 1.4055 3.2898 1.6825 4.4846 2.3751 2.4333 2.3728 1.6543 2.6513 3.1159 3.1714 1.5186 2.3235 1.5063 1.8128 2.5613 2.4242 1.9533 1.8095 4.9228 1.6225 1.4405 1.3688 2.2660 1.3163 1.6771 1.6078 1.4388 1.7775 1.5112 1.6896 1.5171 2.3923 1.3078 1.5979 2.3102 1.6503 1.3786 1.7769 1.3432 2.7590 1.0342 1.0342 1.1558 1.0422 1.0721 1.0953 1.1619 2.3647 1.0883 1.1969 1.1301 1.0741 2.8799 3.2046 3.5985 7.7613 6.6785 7.2287 12.4823 12.6098 1.0348 1.0643 1.0644 1.0650 1.0370 1.0389 1.0675 1.1055 1.1027 1.1047 1.1043 1.1039 1.1035 1.0901 1.1023 1.1051 1.1052 1.0929 1.1072 1.0962 1.6324 0.0022 0.0027 0.0027 0.0032 0.0013 0.0027 0.0064 0.0122 0.0164 0.0184 0.0309 0.0269 0.0192 0.0747 0.0704 0.0680 0.0920 0.1021 0.0896 0.0552 0.1229 0.1424 0.1705 0.1073 0.2463 0.2723 0.4355 0.3619 0.1758 0.3897 0.4325 0.7340 0.4060 0.4858 0.6093 0.4676 0.7306 0.5757 0.7896 0.4967 1.2564 0.6971 0.6417 1.0415 1.3759 1.5117 1.4294 0.5967 0.9915 0.9107 0.5616 1.4079 0.7651 2.1166 1.1871 1.2675 1.3008 0.9262 1.5122 1.8126 1.8561 0.9182 1.4084 0.9147 1.1164 1.5880 1.5289 1.2439 1.1661 3.2963 1.1127 1.0215 1.0269 1.7803 1.0420 1.3712 1.3580 1.2487 1.5483 1.3484 1.5514 1.4360 2.3432 1.2909 1.6328 2.4001 1.7431 1.4611 1.9063 1.4597 3.0498 1.1702 1.1739 1.3333 1.2314 1.2700 1.3083 1.3984 2.8524 1.3184 1.4514 1.4011 1.3410 3.6059 4.2169 4.8394 12.0477 10.6804 11.7287 22.2853 42.6174 5.4072 5.7791 5.8350 5.8486 5.7291 5.7445 5.9087 6.1808 6.2915 6.3288 6.3681 6.4077 6.4951 6.4507 6.5593 6.6349 6.6403 6.6367 6.7288 6.6628 7011.7633 3.0312 2.7974 3.4102 2.8471 0.6539 5.7152 1.6856 3.9433 4.9542 1.0042 1.6775 1.0650 2.0536 4.1461 1.5537 1.6916 3.2586 8.5403 0.1614 5.5227 0.1965 9.4682 6.1292 8.4014 7.8518 47.2077 42.8189 4.5001 3.7048 4.4103 15.5344 13.7604 1.4549 0.4326 5.3279 8.8117 14.0505 6.6251 7.6182 9.9796 7.5363 11.8356 15.9039 4.9077 5.6557 74.3715 19.5294 1.6594 33.0631 11.7859 72.9853 24.2572 46.5139 12.2430 31.9272 24.9147 64.8955 2.7768 49.0280 7.7917 40.3686 17.3565 15.4087 15.9991 7.3654 2.3338 85.0894 10.4339 34.8558 246.3933 12.5645 112.7283 353.8939 28.8599 16.0696 64.2532 23.5280 29.1760 93.9885 10.2450 17.4059 32.7155 65.1011 3.4394 38.0967 131.4953 60.2993 9.2334 0.4181 2.6276 5.5085 24.5202 24.5535 81.4311 8.8540 21.9847 7.4696 3.1935 0.0744 8.7253 11.3720 9.9562 44.6606 143.7445 131.5467 174.5255 114.5029 276.7115 722.2375 759.9041 52.6225 110.0422 40.2142 58.8812 68.0196 0.2361 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