Gaussian 16 GINC-EXP-1-50 KEVINKWY Title Card Required ES64L-G16RevC.01 24-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(addred,ts,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 511.6850447999997 0 2 AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,31,35,19,32,33,34,36,37,38,10,11,12,13,15,16,17,18,8,9,14/E:(2,3)(4,5)(6,7)(13,14,15)(16,17,18)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.2/rA:38nCCCHHHHNSFFFFSFFFFCl2C3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s9;s9;;s14;s14;s14;s14;s8s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s9;s31;s31;s31;s14;s35;s35;s35;/rC:.5549,.6761,-5.4992;1.5155,1.0133,-4.3344;1.2234,2.484,-4.7089;.8621,-.0941,-6.2172;-.4851,.4897,-5.1946;2.0631,3.1842,-4.7898;.427,2.9518,-4.1127;.6476,2.0572,-5.9916;.8669,.5251,-2.634;2.2301,-.1661,-2.1429;.3493,-.9031,-3.1924;-.5825,1.1838,-2.9693;1.3582,1.9262,-1.9931;4.1198,2.0488,-8.4913;3.8845,3.4815,-9.2269;3.4571,1.2859,-9.7664;4.4027,.6179,-7.783;4.8326,2.8093,-7.2443;2.0092,2.2126,-7.4183;2.9342,.5461,-4.5352;3.1793,-.759,-4.9775;4.0138,1.3887,-4.2592;4.4831,-1.2081,-5.1533;2.3469,-1.4381,-5.1732;5.3191,.9409,-4.4436;3.8453,2.4023,-3.8913;5.556,-.3562,-4.8922;4.6626,-2.2265,-5.5026;6.1544,1.6128,-4.2386;6.5798,-.7048,-5.0418;.1809,.0965,-1.0484;-.9343,-.5633,-1.2493;1.0254,-.6492,-.38;-.0727,1.196,-.3815;5.7072,1.9364,-9.2887;6.3785,3.0306,-9.021;6.3612,.8924,-8.843;5.5288,1.8355,-10.5832; g16 Output=PhNCF3SF4_Caddition_CF3SF4Cl_anti_TS.log nprocshared=16 mem=30GB chk=PhNCF3SF4_Caddition_CF3SF4Cl_anti_TS.chk # opt=(addred,ts,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf= 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=8,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required The following ModRedundant input section has been read: B 8 19 B B 14 19 B 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 31 15 16 17 18 19 35 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5469 1.0969 1.0997 1.4692 1.5455 1.8843 1.507 1.0962 1.0993 1.4694 1.9783 1.6054 1.6184 1.6269 1.6172 1.78 1.6276 1.6269 1.6215 1.6253 2.3733 1.78 1.3997 1.397 1.3901 1.092 1.3923 1.0914 1.3947 1.0915 1.3928 1.0914 1.0918 1.3113 1.31 1.3107 1.3113 1.31 1.3107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 9 9 9 32 32 33 14 14 14 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 31 12 31 13 31 31 16 18 19 35 17 19 35 18 19 35 19 35 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 118.1678 114.5646 90.4752 109.0937 115.0247 108.1711 84.7027 114.1544 114.6251 113.588 116.1451 111.3419 118.7432 114.2314 90.5239 108.8567 114.9129 108.2456 90.2952 111.0378 109.6939 95.4683 91.5694 90.9053 91.635 89.8389 89.6437 87.1973 90.0721 88.3749 90.0904 86.4292 88.4341 89.983 89.9035 90.8625 88.9723 89.9752 91.4029 89.0017 90.0702 91.0629 89.1023 90.6193 88.9758 158.8634 119.7372 120.9416 119.3076 120.3632 120.2009 119.4296 120.2881 120.4954 119.2154 120.0339 119.7448 120.2199 120.1134 119.648 120.2381 119.8855 120.0457 120.0687 108.2062 110.0672 109.0189 109.8742 109.6048 110.0378 108.2062 110.0672 109.0189 109.8742 109.6048 110.0378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 10 11 15 16 19 2 10 11 15 16 19 9 9 9 14 14 14 9 9 9 14 14 14 31 12 13 17 18 35 31 12 13 17 18 35 10 2 2 16 15 15 10 2 2 16 15 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.6656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.3736 183.2044 179.9583 179.8866 179.8348 180.058 180.0853 180.2132 178.075 182.0208 179.5953 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 31 31 31 31 31 31 31 31 31 31 31 31 19 19 19 19 35 35 35 35 35 35 35 35 35 35 35 35 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 32 33 34 32 33 34 32 33 34 32 33 34 8 8 8 8 36 37 38 36 37 38 36 37 38 36 37 38 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 133.6705 -112.823 17.2914 -95.5808 17.9257 148.0401 14.7043 128.2108 -101.6748 -15.4164 95.8712 -137.0745 -25.7869 100.7051 -148.0073 -133.7457 95.6305 -14.7022 112.1792 -18.4446 -128.7773 -18.8702 -149.494 100.1734 133.4598 43.4715 -46.6254 -136.7417 -131.6407 138.3709 48.274 -41.8423 1.7386 -88.2498 -178.3467 91.5371 -46.9175 134.4321 -143.3401 38.0096 84.5633 -94.087 15.4313 -97.0968 137.7407 25.2126 -100.3657 147.1062 -55.2013 43.051 -126.7484 -6.6723 114.1093 -36.8302 83.2459 -155.9725 53.3434 173.4195 -65.7989 143.5317 -96.3921 24.3894 -141.3423 128.6536 38.6523 -51.4294 53.6729 173.749 -65.4694 143.6738 -96.2501 24.5315 -126.3353 -6.2592 114.5224 -36.249 83.8271 -155.3913 -179.3067 -0.2269 -0.6342 178.4456 179.6969 0.0718 1.0409 -178.5843 -0.1755 -179.754 -179.2624 1.1591 -0.6393 179.1139 178.9906 -1.2562 0.5849 -179.2579 -179.8386 0.3185 -0.1788 179.664 -179.9305 -0.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 38 1.00e+00 60 F Berny optimization. saddle point Step number 34 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07506 0.00027 0.00049 0.00128 0.00561 0.00582 0.00917 0.01570 0.01673 0.01782 0.01846 0.02200 0.02299 0.02404 0.02535 0.02625 0.02944 0.02992 0.03121 0.03698 0.03883 0.04239 0.04378 0.05208 0.05929 0.06152 0.06383 0.06628 0.06749 0.06852 0.07270 0.07571 0.07786 0.07957 0.08255 0.08367 0.09225 0.09238 0.09685 0.10016 0.10377 0.10596 0.11023 0.11632 0.11688 0.12128 0.12351 0.12777 0.13990 0.14094 0.14189 0.14630 0.14664 0.16247 0.16691 0.18277 0.18633 0.19165 0.19175 0.19564 0.19737 0.19788 0.20609 0.21826 0.22423 0.23934 0.23989 0.24341 0.25230 0.26216 0.26425 0.26778 0.27416 0.27460 0.27989 0.28111 0.29137 0.29618 0.30250 0.30533 0.31538 0.32566 0.33511 0.34417 0.34919 0.35096 0.35454 0.35649 0.36506 0.36545 0.36688 0.36724 0.36924 0.39877 0.41364 0.41681 0.41804 0.42475 0.42817 0.43736 0.44412 0.45224 0.46657 0.49497 0.49599 0.53252 0.61639 0.61985 R11 R21 A46 R17 R18 1 -0.70224 0.66986 -0.15238 0.05334 0.05071 R10 R4 R20 R19 D9 1 2 0.00018288 0.00000006 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.92119 2.07286 2.07750 2.77564 2.91822 3.57555 2.84512 2.07164 2.07680 2.77584 3.76083 3.06948 3.11340 3.15548 3.10877 3.64500 3.11052 3.10789 3.11564 3.12545 4.45965 3.60692 2.64528 2.63970 2.62641 2.06338 2.63087 2.06217 2.63572 2.06270 2.63149 2.06232 2.06331 2.47933 2.47691 2.47926 2.48038 2.48266 2.48039 2.06268 1.99528 1.57712 1.90724 2.00717 1.89039 1.48004 1.99037 2.00451 1.98175 2.03104 1.93833 2.07290 1.98996 1.57813 1.90276 2.00496 1.89155 1.57694 1.93597 1.91240 1.66511 1.58312 1.57192 1.58652 1.56024 1.55550 1.57679 1.58303 1.55520 1.58184 1.46937 1.56082 1.55864 1.56681 1.58872 1.59510 1.56787 1.59378 1.59766 1.58964 1.56642 1.53369 1.56475 1.52767 2.76109 2.09046 2.11054 2.08204 2.10066 2.09706 2.08538 2.09969 2.10243 2.08106 2.09513 2.08987 2.09814 2.09628 2.08821 2.09868 2.09235 2.09531 2.09552 1.89638 1.93104 1.89732 1.91398 1.91034 1.91452 1.91905 1.89308 1.92110 1.90778 1.91465 1.90796 3.24190 3.23704 3.16963 3.12651 3.12545 3.18383 3.14587 3.14441 3.16490 3.12838 3.15825 3.09224 2.33341 -1.96895 0.29656 -1.66722 0.31361 2.57912 0.25864 2.23947 -1.77820 -0.27109 1.66905 -2.39352 -0.45338 1.75076 -2.59228 -2.33455 1.66807 -0.25862 1.95916 -0.32140 -2.24809 -0.32384 -2.60439 1.75209 2.32917 0.76781 -0.81524 -2.39709 -2.29699 2.42484 0.84179 -0.74007 0.03110 -1.53026 -3.11330 1.58803 -0.81660 2.34343 -2.50578 0.65425 1.47420 -1.64896 0.27138 -1.69052 2.40538 0.44349 -1.74537 2.57592 -0.94203 0.77216 -2.11792 -0.01580 2.08758 -0.55777 1.54435 -2.63546 1.02691 3.12903 -1.05078 2.60982 -1.57124 0.53214 -2.44808 2.27606 0.70829 -0.88138 0.29397 2.37924 -1.81724 1.85325 -2.34466 -0.25795 -2.86306 -0.77779 1.30892 -1.27178 0.81349 2.90020 -3.13747 -0.01004 -0.01400 3.11343 -3.13748 0.00617 0.02246 -3.11708 -0.00360 -3.13541 -3.13113 0.02025 -0.01334 3.12132 3.12623 -0.02230 0.01290 -3.12465 -3.13853 0.00711 -0.00446 3.13309 -3.13907 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00004 -0.00005 -0.00002 -0.00002 0.00070 0.00067 0.00071 0.00070 0.00067 0.00072 0.00068 0.00065 0.00070 0.00067 0.00064 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.92119 2.07286 2.07750 2.77564 2.91822 3.57555 2.84512 2.07164 2.07680 2.77584 3.76083 3.06948 3.11341 3.15548 3.10876 3.64500 3.11054 3.10788 3.11561 3.12547 4.45965 3.60692 2.64528 2.63970 2.62641 2.06338 2.63087 2.06217 2.63572 2.06270 2.63149 2.06232 2.06331 2.47933 2.47691 2.47926 2.48038 2.48266 2.48039 2.06268 1.99528 1.57712 1.90724 2.00718 1.89039 1.48004 1.99037 2.00450 1.98175 2.03104 1.93833 2.07290 1.98996 1.57813 1.90276 2.00496 1.89155 1.57694 1.93597 1.91240 1.66511 1.58311 1.57192 1.58652 1.56025 1.55550 1.57679 1.58304 1.55518 1.58183 1.46937 1.56084 1.55864 1.56684 1.58871 1.59503 1.56785 1.59379 1.59770 1.58963 1.56643 1.53377 1.56475 1.52762 2.76109 2.09046 2.11054 2.08204 2.10066 2.09706 2.08538 2.09969 2.10243 2.08106 2.09513 2.08987 2.09814 2.09628 2.08821 2.09868 2.09235 2.09531 2.09552 1.89638 1.93104 1.89732 1.91398 1.91034 1.91452 1.91901 1.89310 1.92113 1.90777 1.91465 1.90797 3.24190 3.23704 3.16963 3.12649 3.12548 3.18374 3.14589 3.14442 3.16490 3.12839 3.15826 3.09219 2.33341 -1.96895 0.29657 -1.66721 0.31361 2.57913 0.25864 2.23947 -1.77820 -0.27109 1.66905 -2.39353 -0.45338 1.75076 -2.59228 -2.33455 1.66807 -0.25862 1.95916 -0.32140 -2.24810 -0.32384 -2.60440 1.75209 2.32918 0.76781 -0.81524 -2.39709 -2.29698 2.42484 0.84179 -0.74006 0.03111 -1.53025 -3.11331 1.58803 -0.81660 2.34342 -2.50578 0.65424 1.47419 -1.64897 0.27138 -1.69052 2.40538 0.44349 -1.74537 2.57592 -0.94206 0.77214 -2.11805 -0.01594 2.08745 -0.55790 1.54421 -2.63559 1.02679 3.12890 -1.05089 2.60969 -1.57138 0.53201 -2.44812 2.27602 0.70827 -0.88139 0.29467 2.37992 -1.81652 1.85396 -2.34398 -0.25724 -2.86238 -0.77713 1.30962 -1.27111 0.81413 2.90088 -3.13747 -0.01004 -0.01400 3.11343 -3.13748 0.00617 0.02246 -3.11708 -0.00360 -3.13541 -3.13113 0.02025 -0.01334 3.12132 3.12623 -0.02230 0.01290 -3.12465 -3.13853 0.00711 -0.00445 3.13309 -3.13907 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001425 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.385498e-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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 31 15 16 17 18 19 35 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5458 1.0969 1.0994 1.4688 1.5443 1.8921 1.5056 1.0963 1.099 1.4689 1.9901 1.6243 1.6475 1.6698 1.6451 1.9289 1.646 1.6446 1.6487 1.6539 2.3599 1.9087 1.3998 1.3969 1.3898 1.0919 1.3922 1.0913 1.3948 1.0915 1.3925 1.0913 1.0919 1.312 1.3107 1.312 1.3126 1.3138 1.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 9 9 9 32 32 33 14 14 14 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 31 12 31 13 31 31 16 18 19 35 17 19 35 18 19 35 19 35 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 118.1828 114.3209 90.3623 109.2767 115.0026 108.3116 84.7999 114.0401 114.8497 113.5459 116.3698 111.0583 118.7683 114.0162 90.4202 109.0199 114.8759 108.3775 90.3518 110.923 109.5727 95.4039 90.7058 90.0645 90.9008 89.3953 89.1238 90.3434 90.701 89.1067 90.6327 84.1888 89.4285 89.3033 89.7715 91.0272 91.3926 89.8326 91.3169 91.5394 91.0798 89.7495 87.8737 89.6536 87.5291 158.1988 119.7747 120.9251 119.2919 120.359 120.1527 119.4834 120.3032 120.4605 119.2362 120.0423 119.741 120.2143 120.1078 119.6456 120.2454 119.883 120.0523 120.0643 108.6548 110.6405 108.7083 109.6631 109.4545 109.6938 109.9536 108.4653 110.0708 109.3075 109.7015 109.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 10 11 15 16 19 2 10 11 15 16 9 9 9 14 14 14 9 9 9 14 14 31 12 13 17 18 35 31 12 13 17 18 10 2 2 16 15 15 10 2 2 16 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 185.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.4685 181.6066 179.1359 179.0748 182.4198 180.2452 180.1612 181.3356 179.2429 180.9542 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 31 31 31 31 31 31 31 31 31 31 31 31 19 19 19 19 35 35 35 35 35 35 35 35 35 35 35 35 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 32 33 34 32 33 34 32 33 34 32 33 34 8 8 8 8 36 37 38 36 37 38 36 37 38 36 37 38 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 133.6943 -112.8127 16.9919 -95.5246 17.9684 147.7729 14.8189 128.3119 -101.8835 -15.5323 95.6296 -137.1387 -25.9768 100.3112 -148.5268 -133.76 95.5737 -14.8179 112.2516 -18.4148 -128.8063 -18.5545 -149.2208 100.3876 133.4517 43.9923 -46.7095 -137.3433 -131.6076 138.933 48.2311 -42.4026 1.7821 -87.6772 -178.3791 90.9872 -46.7875 134.2686 -143.5704 37.4857 84.4655 -94.4784 15.5487 -96.8596 137.8182 25.4099 -100.0024 147.5893 -53.9745 44.2418 -121.3478 -0.9051 119.6095 -31.9579 88.4848 -151.0006 58.8377 179.2804 -60.205 149.5319 -90.0255 30.4891 -140.2645 130.4089 40.5821 -50.4992 16.8433 136.3206 -104.1199 106.1836 -134.3391 -14.7796 -164.0412 -44.5638 74.9956 -72.8678 46.6095 166.169 -179.7636 -0.5751 -0.8024 178.3861 -179.7642 0.3533 1.2868 -178.5956 -0.2063 -179.6457 -179.4003 1.1604 -0.7641 178.8385 179.1198 -1.2776 0.7389 -179.0291 -179.8245 0.4076 -0.2553 179.5127 -179.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511.6850447999997 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1.312561 0.000000 6.752179 6.493702 6.607100 6.333924 7.841087 6.058505 7.671668 6.480840 8.136717 7.715679 8.400588 8.996653 8.225893 2.637724 3.580352 3.568117 2.542814 2.555868 4.805917 5.347690 5.250159 4.809129 4.592478 6.016691 4.070081 5.310991 3.939526 4.955085 4.054421 3.814442 9.966234 10.657659 10.147147 10.566867 1.313768 2.142221 0.000000 7.102087 7.304679 7.348329 6.488791 8.106070 6.972624 8.400685 6.789765 9.089409 8.922488 9.099405 9.696220 9.405104 2.661862 3.312616 2.465601 2.909198 3.666150 4.897424 6.403184 6.140190 6.242777 5.686169 6.613152 5.786043 6.777854 5.488800 5.829736 5.998295 5.474357 10.982873 11.476655 11.321242 11.637794 1.312565 2.146447 2.142365 0.000000 0.3674346 0.0691612 0.0644534 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 8.60D-14 1.00D-09 XBig12= 2.44D-01 1.23D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.92D-02 3.94D-02. 111 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 4.72D-03 1.42D-02. 111 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 1.40D-04 2.35D-03. 111 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 3.32D-06 3.10D-04. 111 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 6.71D-08 4.93D-05. 111 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 7.15D-10 4.06D-06. 94 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 6.46D-12 4.64D-07. 33 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 5.43D-14 3.77D-08. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 8.56D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 907 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 251.982 -0.338 203.511 -33.872 12.803 193.366 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 C C C H H H H N S F F F F S F F F F Cl C C C C H C H C H H H C F F F C F F F 13 13 13 1 1 1 1 14 33 19 19 19 19 33 19 19 19 19 35 13 13 13 13 1 13 1 13 1 1 1 13 19 19 19 13 19 19 19 -0.02221 0.01147 -0.02111 0.00656 0.01637 0.00626 0.01589 -0.03780 -0.00944 -0.00100 0.00062 0.00335 0.00067 1.36127 0.08418 0.07567 0.04885 0.05478 0.29290 0.00239 0.00053 0.00097 -0.00032 0.00000 -0.00041 0.00001 0.00069 0.00002 0.00003 -0.00004 0.00013 0.00002 0.00003 0.00001 -0.00680 -0.00126 -0.00142 -0.00130 -24.97245 12.89126 -23.73371 29.30290 73.17724 28.00048 71.00716 -12.21182 -3.24196 -4.21709 2.61241 14.08212 2.83880 467.55874 354.17207 318.36113 205.53073 230.48219 128.42466 2.69062 0.59031 1.08656 -0.36077 0.01250 -0.46491 0.03772 0.77096 0.09646 0.14044 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9 9 9 9 16 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 1 6 9 9 9 6 9 9 9 0.000071996 0.000142431 -0.000151859 -0.000591903 0.000265290 -0.000350164 -0.000032102 -0.000043744 -0.000155998 0.000067471 0.000000102 -0.000011088 0.000131415 -0.000092198 0.000241045 0.000063146 -0.000041890 -0.000027677 0.000112054 -0.000202572 0.000186625 -0.000726002 0.000300818 -0.000120916 0.024592734 0.009078332 -0.035378447 0.024269213 -0.000044845 -0.015972399 0.001122099 -0.014411142 -0.013510582 -0.014800105 0.009746468 -0.006887217 0.014250397 0.016756944 -0.006211263 -0.036217613 -0.004947836 0.019725177 -0.004253889 0.012362919 -0.006261369 -0.016878877 -0.008359626 -0.003204713 -0.014686487 -0.010431042 0.012789503 -0.000759641 0.004234016 0.015683150 0.000890083 -0.000016429 -0.000285608 -0.000107100 -0.000028595 0.000160669 0.000133445 0.000120044 0.000064009 -0.000059584 -0.000169769 0.000020419 0.000062440 0.000134972 -0.000010861 -0.000023545 0.000067107 0.000027084 -0.000018092 -0.000085975 -0.000129038 -0.000067075 -0.000027818 -0.000026431 0.000008759 0.000022107 -0.000048800 0.000022686 -0.000019136 -0.000012679 0.000034500 0.000030250 0.000008592 0.000030719 0.000003959 -0.000045415 -0.019450822 -0.009655252 0.034688724 -0.010473319 -0.005109869 0.011217202 -0.010179021 -0.005597969 0.018189866 -0.008926739 -0.000948312 0.014319220 0.030887833 0.002191565 -0.016555686 0.013240099 0.004245881 -0.005761951 0.015638746 -0.000712495 -0.006789100 0.012622079 0.001243307 -0.009412024 0.036217613 0.010174742 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 8.60D-14 1.00D-09 XBig12= 2.27D-01 1.18D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.87D-02 4.34D-02. 111 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 4.88D-03 2.34D-02. 111 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 1.55D-04 3.63D-03. 111 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 3.82D-06 3.84D-04. 111 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 6.95D-08 4.12D-05. 111 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 7.09D-10 3.17D-06. 94 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 6.57D-12 3.27D-07. 33 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 5.23D-14 2.86D-08. 4 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 8.16D-16 2.24D-09. 3 vectors produced by pass 10 Test12= 8.60D-14 1.00D-09 XBig12= 9.85D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 911 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -3131.00175873 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 258.875 0.470 207.047 -37.909 12.518 201.679 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 C C C H H H H N S F F F F S F F F F Cl C C C C H C H C H H H C F F F C F F F 13 13 13 1 1 1 1 14 33 19 19 19 19 33 19 19 19 19 35 13 13 13 13 1 13 1 13 1 1 1 13 19 19 19 13 19 19 19 -0.02246 0.01331 -0.02145 0.00668 0.01690 0.00641 0.01648 -0.02843 -0.00971 -0.00102 0.00060 0.00363 0.00067 1.33375 0.07597 0.07066 0.04693 0.05109 0.27659 0.00260 0.00049 0.00095 -0.00033 -0.00000 -0.00044 0.00000 0.00075 0.00003 0.00004 -0.00005 0.00020 0.00001 0.00004 0.00001 -0.00847 -0.00186 -0.00162 -0.00186 -25.24520 14.95886 -24.11393 29.85276 75.54741 28.67382 73.66242 -9.18729 -3.33542 -4.30340 2.53225 15.28739 2.82398 458.10557 319.62613 297.28657 197.44728 214.97705 121.27405 2.92343 0.54616 1.07196 -0.37040 -0.00152 -0.49913 0.01499 0.84421 0.11383 0.17414 -0.21034 0.22098 0.03820 0.15038 0.03751 -9.52363 -7.81609 -6.81554 -7.84384 -9.00811 5.33769 -8.60445 10.65221 26.95720 10.23153 26.28458 -3.27825 -1.19016 -1.53556 0.90357 5.45492 1.00767 163.46346 114.05055 106.07924 70.45410 76.70916 43.27360 1.04315 0.19488 0.38250 -0.13217 -0.00054 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-0.000125 0.003391 -0.003852 -0.006467 -0.454084 0.221453 -0.119899 0.270782 -0.138646 0.403626 -0.000990 -0.000227 -0.001141 0.000774 0.001945 -0.000564 -0.001972 -0.002113 0.000778 -0.000951 -0.000391 -0.000451 -0.000206 -0.000272 -0.000503 0.000968 0.002406 0.000873 0.001593 -0.017376 0.004276 -0.004285 -0.004570 -0.005352 -0.000761 0.009213 -0.700007 0.000228 -0.000834 -0.000843 0.006244 0.006212 -0.197680 -0.015599 0.389310 -0.176757 0.010738 -0.318594 0.000126 0.001165 0.001973 -0.001009 -0.001239 -0.000489 0.001168 0.004094 -0.000507 0.000400 -0.000240 0.001071 0.000573 0.000737 0.000951 0.000875 0.001393 0.000935 0.001682 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 -0.001028 -0.008557 -0.005755 0.000154 0.007165 0.005092 -0.001288 -0.501774 -0.000585 -0.000055 -0.002092 0.002815 -0.000331 -0.114223 0.199082 -0.005084 -0.236885 0.164989 -0.346188 -0.003688 -0.001649 -0.001190 -0.001002 -0.000978 -0.000628 0.000028 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0.048 0.053 -0.095 0.045 0.05 35 C 13 0.9557 -0.0573 -0.2886 0.2788 0.4893 0.8263 -0.0939 0.8702 -0.4837 -0.0043 0.0017 0.0027 -2.172 0.829 1.343 -0.775 0.296 0.479 -0.724 0.277 0.448 36 F 19 0.9563 -0.1642 -0.2421 0.2384 0.9171 0.3196 0.1696 -0.3633 0.9161 -0.0021 9.0E-4 0.0011 -1.04 0.464 0.575 -0.371 0.166 0.205 -0.347 0.155 0.192 37 F 19 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6142 -1.1042 2.3682 2.6841 -174.9221 -179.0971 -221.5964 -5.4416 11.8143 17.5188 16.9498 12.7747 -29.7245 -5.4416 11.8143 17.5188 -1380.3140 -592.9801 3398.5804 -490.0686 -217.6317 958.9549 -645.7418 -381.9115 991.3741 66.7812 -12187.0961 -3033.0777 -45286.0069 -2005.2649 9765.1710 -2012.9671 4380.4467 11839.5325 5919.0265 -2681.4997 -9029.3067 -7601.9074 1651.8651 3516.0087 -1263.3949 0 -3131.0017587 0.810752 0. 0.750385 6.774E-9 1.052E-6 12.6017618,9.4976869,-22.0994487,-4.0456688,8.7836528,13.0248139 C01 [X(C11H9Cl1F14N1S2)] -0.2416344 -0.434434 0.9317025 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0.000000310 0.000000900 0.000001351 0.000001196 0.000000481 0.000001578 -0.000000573 0.000001307 0.000001189 0.000000517 0.000001228 0.000001964 -0.000001082 0.000000543 -0.000000433 -0.000000981 -0.000000226 -0.000001372 -0.000001841 0.000000370 -0.000000617 -0.000002213 0.000000317 -0.000001493 0.000001826 -0.000000480 0.000002070 0.000000086 0.000000307 0.000000237 0.000002932 -0.000000928 -0.000000151 0.000000376 0.000000452 0.000000736 511.6850447999997 AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,31,35,19,32,33,34,36,37,38,10,11,12,13,15,16,17,18,8,9,14/E:(2,3)(4,5)(6,7)(13,14,15)(16,17,18)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.2/rA:38nCCCHHHHNSFFFFSFFFFCl2C3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s9;s9;;s14;s14;s14;s14;s8s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s9;s31;s31;s31;s14;s35;s35;s35;/rC:.5445,.7076,-5.4913;1.5267,1.0219,-4.3397;1.233,2.4992,-4.6804;.836,-.0507,-6.2284;-.4888,.5196,-5.1665;2.0732,3.1986,-4.7635;.4485,2.954,-4.0596;.6354,2.0965,-5.9604;.9026,.5019,-2.6309;2.2887,-.2096,-2.1718;.3836,-.9397,-3.2367;-.58,1.1967,-2.9588;1.4396,1.9126,-1.9768;4.0764,2.0862,-8.4924;3.8886,3.5735,-9.1721;3.3737,1.4136,-9.8186;4.2733,.5844,-7.8411;4.8046,2.7843,-7.1818;1.9868,2.2698,-7.411;2.9387,.5513,-4.5663;3.1722,-.748,-5.0319;4.0256,1.3866,-4.2974;4.4709,-1.1967,-5.2406;2.3339,-1.4216,-5.2214;5.3259,.9398,-4.5163;3.8663,2.395,-3.9121;5.5508,-.3502,-4.9902;4.6411,-2.2098,-5.6094;6.1664,1.6079,-4.3206;6.5705,-.6971,-5.1692;.0954,.0472,-.9391;-.9677,-.6877,-1.1654;.9394,-.6175,-.1882;-.26,1.1543,-.3314;5.8153,1.9044,-9.2581;6.2585,3.0773,-9.6465;6.6231,1.4155,-8.3446;5.7728,1.0858,-10.2832; Gaussian 16 GINC-EXP-1-50 KEVINKWY Title Card Required ES64L-G16RevC.01 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 511.6850447999997 AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,31,35,19,32,33,34,36,37,38,10,11,12,13,15,16,17,18,8,9,14/E:(2,3)(4,5)(6,7)(13,14,15)(16,17,18)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.2/rA:38nCCCHHHHNSFFFFSFFFFCl2C3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s9;s9;;s14;s14;s14;s14;s8s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s9;s31;s31;s31;s14;s35;s35;s35;/rC:.5445,.7076,-5.4913;1.5267,1.0219,-4.3397;1.233,2.4992,-4.6804;.836,-.0507,-6.2284;-.4888,.5196,-5.1665;2.0732,3.1986,-4.7635;.4485,2.9541,-4.0596;.6354,2.0965,-5.9604;.9026,.5019,-2.6309;2.2887,-.2096,-2.1718;.3836,-.9397,-3.2367;-.58,1.1967,-2.9588;1.4396,1.9126,-1.9768;4.0764,2.0862,-8.4924;3.8886,3.5735,-9.1721;3.3737,1.4136,-9.8186;4.2733,.5844,-7.8411;4.8046,2.7843,-7.1818;1.9868,2.2698,-7.411;2.9387,.5513,-4.5663;3.1722,-.748,-5.0319;4.0256,1.3865,-4.2974;4.4709,-1.1967,-5.2406;2.3339,-1.4216,-5.2214;5.3259,.9398,-4.5163;3.8663,2.395,-3.9121;5.5508,-.3502,-4.9902;4.6411,-2.2098,-5.6094;6.1664,1.6079,-4.3206;6.5705,-.6971,-5.1692;.0954,.0472,-.9391;-.9677,-.6877,-1.1654;.9394,-.6175,-.1882;-.26,1.1543,-.3314;5.8153,1.9044,-9.2581;6.2585,3.0773,-9.6465;6.6231,1.4155,-8.3446;5.7728,1.0858,-10.2832; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 31 15 16 17 18 19 35 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5458 1.0969 1.0994 1.4688 1.5443 1.8921 1.5056 1.0963 1.099 1.4689 1.9901 1.6243 1.6475 1.6698 1.6451 1.9289 1.646 1.6446 1.6487 1.6539 2.3599 1.9087 1.3998 1.3969 1.3898 1.0919 1.3922 1.0913 1.3948 1.0915 1.3925 1.0913 1.0919 1.312 1.3107 1.312 1.3126 1.3138 1.3126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 9 9 9 32 32 33 14 14 14 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 31 12 31 13 31 31 16 18 19 35 17 19 35 18 19 35 19 35 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 118.1828 114.3209 90.3623 109.2767 115.0026 108.3116 84.7999 114.0401 114.8497 113.5459 116.3698 111.0583 118.7683 114.0162 90.4202 109.0199 114.8759 108.3775 90.3518 110.923 109.5727 95.4039 90.7058 90.0645 90.9008 89.3953 89.1238 90.3434 90.701 89.1067 90.6327 84.1888 89.4285 89.3033 89.7715 91.0272 91.3926 89.8326 91.3169 91.5394 91.0798 89.7495 87.8737 89.6536 87.5291 158.1988 119.7747 120.9251 119.2919 120.359 120.1527 119.4834 120.3032 120.4605 119.2362 120.0423 119.741 120.2143 120.1078 119.6456 120.2454 119.883 120.0523 120.0643 108.6548 110.6405 108.7083 109.6631 109.4545 109.6938 109.9536 108.4653 110.0708 109.3075 109.7015 109.3182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 10 11 15 16 19 2 10 11 15 16 19 9 9 9 14 14 14 9 9 9 14 14 14 31 12 13 17 18 35 31 12 13 17 18 35 10 2 2 16 15 15 10 2 2 16 15 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 185.7474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.4685 181.6066 179.1359 179.0748 182.4198 180.2452 180.1612 181.3356 179.2429 180.9542 177.1723 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 31 31 31 31 31 31 31 31 31 31 31 31 19 19 19 19 35 35 35 35 35 35 35 35 35 35 35 35 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 32 33 34 32 33 34 32 33 34 32 33 34 8 8 8 8 36 37 38 36 37 38 36 37 38 36 37 38 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 133.6943 -112.8127 16.9919 -95.5246 17.9684 147.7729 14.8189 128.3119 -101.8835 -15.5323 95.6296 -137.1387 -25.9768 100.3112 -148.5268 -133.76 95.5737 -14.8179 112.2516 -18.4148 -128.8063 -18.5545 -149.2208 100.3876 133.4517 43.9923 -46.7095 -137.3433 -131.6076 138.933 48.2311 -42.4026 1.7821 -87.6772 -178.3791 90.9872 -46.7875 134.2686 -143.5704 37.4857 84.4655 -94.4784 15.5487 -96.8596 137.8182 25.4099 -100.0024 147.5893 -53.9745 44.2418 -121.3478 -0.9051 119.6095 -31.9579 88.4848 -151.0006 58.8377 179.2804 -60.205 149.5319 -90.0255 30.4891 -140.2645 130.4089 40.5821 -50.4992 16.8433 136.3206 -104.1199 106.1836 -134.3391 -14.7796 -164.0412 -44.5638 74.9956 -72.8678 46.6095 166.169 -179.7636 -0.5751 -0.8024 178.3861 -179.7642 0.3533 1.2868 -178.5956 -0.2063 -179.6457 -179.4003 1.1604 -0.7641 178.8385 179.1198 -1.2776 0.7389 -179.0291 -179.8245 0.4076 -0.2553 179.5127 -179.8555 -0.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07523 0.00027 0.00038 0.00121 0.00562 0.00586 0.00965 0.01582 0.01676 0.01779 0.01847 0.02191 0.02299 0.02398 0.02483 0.02625 0.02938 0.02995 0.03046 0.03680 0.03882 0.04220 0.04462 0.05204 0.05962 0.06149 0.06402 0.06635 0.06738 0.06870 0.07270 0.07566 0.07796 0.07984 0.08258 0.08362 0.09224 0.09247 0.09687 0.10020 0.10396 0.10663 0.11024 0.11661 0.11687 0.12133 0.12365 0.12771 0.14000 0.14110 0.14170 0.14638 0.14675 0.16263 0.16713 0.18294 0.18651 0.19166 0.19181 0.19599 0.19736 0.19772 0.20559 0.21827 0.22358 0.23950 0.24012 0.24377 0.25208 0.26251 0.26408 0.26772 0.27404 0.27497 0.27975 0.28049 0.29131 0.29610 0.30250 0.30576 0.31728 0.32633 0.33485 0.34252 0.34912 0.35087 0.35451 0.35646 0.36505 0.36545 0.36685 0.36722 0.36917 0.39789 0.41376 0.41711 0.41802 0.41874 0.42612 0.43712 0.44494 0.44957 0.46680 0.49494 0.49596 0.53234 0.61666 0.62002 R11 R21 A46 R17 R18 1 -0.70243 0.66975 -0.15299 0.05335 0.05059 R10 R20 R4 R19 D9 Angle between quadratic step and forces= 85.43 degrees. 1 2 0.00021655 0.00000008 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 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 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 2.92119 2.07286 2.07750 2.77564 2.91822 3.57555 2.84512 2.07164 2.07680 2.77584 3.76083 3.06948 3.11340 3.15548 3.10877 3.64500 3.11052 3.10789 3.11564 3.12545 4.45965 3.60692 2.64528 2.63970 2.62641 2.06338 2.63087 2.06217 2.63572 2.06270 2.63149 2.06232 2.06331 2.47933 2.47691 2.47926 2.48038 2.48266 2.48039 2.06268 1.99528 1.57712 1.90724 2.00717 1.89039 1.48004 1.99037 2.00451 1.98175 2.03104 1.93833 2.07290 1.98996 1.57813 1.90276 2.00496 1.89155 1.57694 1.93597 1.91240 1.66511 1.58312 1.57192 1.58652 1.56024 1.55550 1.57679 1.58303 1.55520 1.58184 1.46937 1.56082 1.55864 1.56681 1.58872 1.59510 1.56787 1.59378 1.59766 1.58964 1.56642 1.53369 1.56475 1.52767 2.76109 2.09046 2.11054 2.08204 2.10066 2.09706 2.08538 2.09969 2.10243 2.08106 2.09513 2.08987 2.09814 2.09628 2.08821 2.09868 2.09235 2.09531 2.09552 1.89638 1.93104 1.89732 1.91398 1.91034 1.91452 1.91905 1.89308 1.92110 1.90778 1.91465 1.90796 3.24190 3.23704 3.16963 3.12651 3.12545 3.18383 3.14587 3.14441 3.16490 3.12838 3.15825 3.09224 2.33341 -1.96895 0.29656 -1.66722 0.31361 2.57912 0.25864 2.23947 -1.77820 -0.27109 1.66905 -2.39352 -0.45338 1.75076 -2.59228 -2.33455 1.66807 -0.25862 1.95916 -0.32140 -2.24809 -0.32384 -2.60439 1.75209 2.32917 0.76781 -0.81524 -2.39709 -2.29699 2.42484 0.84179 -0.74007 0.03110 -1.53026 -3.11330 1.58803 -0.81660 2.34343 -2.50578 0.65425 1.47420 -1.64896 0.27138 -1.69052 2.40538 0.44349 -1.74537 2.57592 -0.94203 0.77216 -2.11792 -0.01580 2.08758 -0.55777 1.54435 -2.63546 1.02691 3.12903 -1.05078 2.60982 -1.57124 0.53214 -2.44808 2.27606 0.70829 -0.88138 0.29397 2.37924 -1.81724 1.85325 -2.34466 -0.25795 -2.86306 -0.77779 1.30892 -1.27178 0.81349 2.90020 -3.13747 -0.01004 -0.01400 3.11343 -3.13748 0.00617 0.02246 -3.11708 -0.00360 -3.13541 -3.13113 0.02025 -0.01334 3.12132 3.12623 -0.02230 0.01290 -3.12465 -3.13853 0.00711 -0.00446 3.13309 -3.13907 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00005 -0.00005 -0.00003 -0.00002 0.00083 0.00080 0.00085 0.00083 0.00080 0.00085 0.00081 0.00078 0.00083 0.00080 0.00076 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.92119 2.07286 2.07750 2.77564 2.91822 3.57555 2.84512 2.07164 2.07680 2.77584 3.76082 3.06948 3.11341 3.15548 3.10876 3.64500 3.11054 3.10788 3.11561 3.12547 4.45965 3.60692 2.64528 2.63970 2.62641 2.06338 2.63087 2.06217 2.63572 2.06270 2.63149 2.06232 2.06331 2.47933 2.47691 2.47926 2.48038 2.48266 2.48039 2.06268 1.99527 1.57712 1.90724 2.00718 1.89039 1.48004 1.99037 2.00450 1.98175 2.03104 1.93833 2.07290 1.98996 1.57813 1.90276 2.00496 1.89155 1.57694 1.93597 1.91241 1.66511 1.58311 1.57192 1.58652 1.56025 1.55550 1.57679 1.58304 1.55518 1.58183 1.46937 1.56084 1.55864 1.56684 1.58870 1.59502 1.56785 1.59379 1.59771 1.58963 1.56643 1.53379 1.56475 1.52761 2.76110 2.09046 2.11054 2.08204 2.10066 2.09706 2.08538 2.09969 2.10243 2.08106 2.09513 2.08987 2.09814 2.09628 2.08821 2.09868 2.09235 2.09531 2.09552 1.89638 1.93104 1.89732 1.91398 1.91034 1.91452 1.91900 1.89310 1.92113 1.90777 1.91465 1.90798 3.24190 3.23704 3.16963 3.12649 3.12548 3.18372 3.14590 3.14442 3.16490 3.12840 3.15827 3.09218 2.33341 -1.96895 0.29657 -1.66721 0.31361 2.57913 0.25864 2.23947 -1.77820 -0.27109 1.66905 -2.39353 -0.45338 1.75076 -2.59228 -2.33455 1.66807 -0.25863 1.95916 -0.32140 -2.24810 -0.32384 -2.60440 1.75209 2.32918 0.76781 -0.81524 -2.39709 -2.29698 2.42484 0.84179 -0.74006 0.03111 -1.53025 -3.11331 1.58803 -0.81660 2.34342 -2.50578 0.65424 1.47419 -1.64897 0.27138 -1.69052 2.40539 0.44349 -1.74537 2.57592 -0.94206 0.77214 -2.11805 -0.01594 2.08744 -0.55790 1.54421 -2.63559 1.02679 3.12890 -1.05090 2.60969 -1.57138 0.53200 -2.44813 2.27601 0.70826 -0.88140 0.29480 2.38004 -1.81639 1.85409 -2.34386 -0.25710 -2.86225 -0.77701 1.30975 -1.27099 0.81425 2.90101 -3.13747 -0.01004 -0.01400 3.11343 -3.13748 0.00617 0.02246 -3.11708 -0.00360 -3.13541 -3.13112 0.02025 -0.01334 3.12132 3.12623 -0.02230 0.01290 -3.12465 -3.13853 0.00711 -0.00446 3.13309 -3.13907 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001690 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.453629e-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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 31 15 16 17 18 19 35 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5458 1.0969 1.0994 1.4688 1.5443 1.8921 1.5056 1.0963 1.099 1.4689 1.9901 1.6243 1.6475 1.6698 1.6451 1.9289 1.646 1.6446 1.6487 1.6539 2.3599 1.9087 1.3998 1.3969 1.3898 1.0919 1.3922 1.0913 1.3948 1.0915 1.3925 1.0913 1.0919 1.312 1.3107 1.312 1.3126 1.3138 1.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 9 9 9 32 32 33 14 14 14 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 31 12 31 13 31 31 16 18 19 35 17 19 35 18 19 35 19 35 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 118.1828 114.3209 90.3623 109.2767 115.0026 108.3116 84.7999 114.0401 114.8497 113.5459 116.3698 111.0583 118.7683 114.0162 90.4202 109.0199 114.8759 108.3775 90.3518 110.923 109.5727 95.4039 90.7058 90.0645 90.9008 89.3953 89.1238 90.3434 90.701 89.1067 90.6327 84.1888 89.4285 89.3033 89.7715 91.0272 91.3926 89.8326 91.3169 91.5394 91.0798 89.7495 87.8737 89.6536 87.5291 158.1988 119.7747 120.9251 119.2919 120.359 120.1527 119.4834 120.3032 120.4605 119.2362 120.0423 119.741 120.2143 120.1078 119.6456 120.2454 119.883 120.0523 120.0643 108.6548 110.6405 108.7083 109.6631 109.4545 109.6938 109.9536 108.4653 110.0708 109.3075 109.7015 109.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 10 11 15 16 19 2 10 11 15 16 9 9 9 14 14 14 9 9 9 14 14 31 12 13 17 18 35 31 12 13 17 18 10 2 2 16 15 15 10 2 2 16 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 185.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.4685 181.6066 179.1359 179.0748 182.4198 180.2452 180.1612 181.3356 179.2429 180.9542 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 31 31 31 31 31 31 31 31 31 31 31 31 19 19 19 19 35 35 35 35 35 35 35 35 35 35 35 35 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 32 33 34 32 33 34 32 33 34 32 33 34 8 8 8 8 36 37 38 36 37 38 36 37 38 36 37 38 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 133.6943 -112.8127 16.9919 -95.5246 17.9684 147.7729 14.8189 128.3119 -101.8835 -15.5323 95.6296 -137.1387 -25.9768 100.3112 -148.5268 -133.76 95.5737 -14.8179 112.2516 -18.4148 -128.8063 -18.5545 -149.2208 100.3876 133.4517 43.9923 -46.7095 -137.3433 -131.6076 138.933 48.2311 -42.4026 1.7821 -87.6772 -178.3791 90.9872 -46.7875 134.2686 -143.5704 37.4857 84.4655 -94.4784 15.5487 -96.8596 137.8182 25.4099 -100.0024 147.5893 -53.9745 44.2418 -121.3478 -0.9051 119.6095 -31.9579 88.4848 -151.0006 58.8377 179.2804 -60.205 149.5319 -90.0255 30.4891 -140.2645 130.4089 40.5821 -50.4992 16.8433 136.3206 -104.1199 106.1836 -134.3391 -14.7796 -164.0412 -44.5638 74.9956 -72.8678 46.6095 166.169 -179.7636 -0.5751 -0.8024 178.3861 -179.7642 0.3533 1.2868 -178.5956 -0.2063 -179.6457 -179.4003 1.1604 -0.7641 178.8385 179.1198 -1.2776 0.7389 -179.0291 -179.8245 0.4076 -0.2553 179.5127 -179.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 38 38 38 1.00e+00 60 F 0.000000 1.545828 0.000000 2.083647 1.544253 0.000000 1.096911 2.279134 3.009290 0.000000 1.099366 2.235621 2.668316 1.791099 0.000000 3.011876 2.283856 1.096264 3.772780 3.728658 0.000000 2.665650 2.230237 1.098997 3.725895 2.833785 1.787417 0.000000 1.468805 2.139087 1.468912 2.173140 2.093002 2.171237 2.093662 0.000000 2.890098 1.892101 2.880842 3.640290 2.892359 3.631872 2.874105 3.701343 0.000000 3.860394 2.607156 3.839982 4.311749 4.149059 4.287078 4.118105 4.733405 1.624297 0.000000 2.796963 2.524131 3.825204 3.153642 2.571989 4.723453 3.980277 4.086654 1.647540 2.301358 0.000000 2.813817 2.524959 2.819151 3.775109 2.311049 3.782013 2.314678 3.361026 1.669806 3.290350 2.360075 0.000000 3.821647 2.526705 2.774224 4.721711 3.979107 3.133825 2.530751 4.068109 1.645089 2.294109 3.292082 2.356954 0.000000 4.835375 4.987823 4.773497 4.493510 5.861434 4.376609 5.793484 4.272175 6.851297 6.958169 7.100362 7.286536 7.031053 0.000000 5.739730 5.953242 5.327391 5.578394 6.673288 4.782440 6.193201 4.804165 7.819112 8.116358 8.239134 8.013901 7.779984 1.646015 0.000000 5.217991 5.795038 5.671083 4.633905 6.112233 5.516396 6.640426 4.780154 7.655072 7.892057 7.602625 7.920536 8.092133 1.644624 2.312644 0.000000 4.409152 4.471616 4.785379 3.849558 5.462191 4.598482 5.877450 4.365563 6.206060 6.058880 6.217210 6.911337 6.647129 1.648725 3.294575 2.325347 0.000000 5.031806 4.682796 4.369733 4.969497 6.100067 3.671602 5.362189 4.398596 6.414542 6.355572 6.998407 7.024844 6.259034 1.653916 2.328753 3.298318 2.357223 0.000000 2.864585 3.346911 2.842014 2.847353 3.772203 2.807038 3.750580 1.990146 5.210646 5.804132 5.504210 5.249990 5.473375 2.359946 2.901377 2.907323 2.872912 2.873603 0.000000 2.571463 1.505570 2.591679 2.747061 3.479848 2.792128 3.497287 3.104302 2.809618 2.595153 3.243375 3.921952 3.287212 4.366314 5.590131 5.340362 3.536523 3.912664 3.457180 0.000000 3.038802 2.513842 3.798444 2.715745 3.876557 4.105484 4.697738 3.922828 3.532419 3.041431 3.321988 4.707246 4.406147 4.563465 6.027419 5.255980 3.298417 4.445680 4.021482 1.399822 0.000000 3.742262 2.525790 3.030399 3.995961 4.678362 2.704195 3.912719 3.842307 3.648750 3.175339 4.449812 4.799943 3.514203 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3.816141 4.615658 5.341783 4.293659 5.335634 4.279235 5.450209 1.928853 2.529106 2.517095 2.420023 2.522596 8.778278 9.726538 9.563425 8.085897 8.284948 7.099530 4.636277 5.181694 5.340331 6.260604 5.050421 6.399314 5.345194 6.806696 6.897066 7.122312 7.770100 0.000000 4.790365 4.384192 5.230249 5.412331 4.206689 6.107102 4.862568 5.771842 2.657212 3.441749 2.485901 2.630162 3.635245 9.317850 10.288304 9.906593 8.582072 9.031728 7.515592 5.325523 5.664971 6.248635 6.815018 5.281171 7.313429 6.357310 7.565304 7.316054 8.131407 8.535464 1.312005 0.000000 5.480379 4.501932 5.475391 6.067561 5.302463 6.064717 5.289995 6.385616 2.687165 2.433441 3.115374 3.643572 3.138551 9.279521 10.342709 10.138743 8.433633 8.684593 7.848704 4.952818 5.335100 5.516005 6.191362 5.284342 6.355954 5.613296 6.662980 6.754784 7.024941 7.518300 1.310722 2.143981 0.000000 5.241374 4.390528 4.790882 6.117844 4.881982 5.409902 4.200094 5.777162 2.658026 3.426911 3.638627 2.647137 2.484209 9.288456 10.060928 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5.250159 4.809129 4.592478 6.016691 4.070081 5.310991 3.939526 4.955085 4.054421 3.814442 9.966234 10.657659 10.147147 10.566867 1.313768 2.142221 0.000000 7.102087 7.304679 7.348329 6.488791 8.106070 6.972624 8.400685 6.789765 9.089409 8.922488 9.099405 9.696220 9.405104 2.661862 3.312616 2.465601 2.909198 3.666150 4.897424 6.403184 6.140190 6.242777 5.686169 6.613152 5.786043 6.777854 5.488800 5.829736 5.998295 5.474357 10.982873 11.476655 11.321242 11.637794 1.312565 2.146447 2.142365 0.000000 0.3674346 0.0691612 0.0644534 1 -3131.00175873 0.8108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.60D-14 1.00D-09 XBig12= 2.56D+02 6.66D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.69D+01 7.89D-01. 114 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 2.27D+00 3.00D-01. 114 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 7.60D-02 3.27D-02. 114 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 1.61D-03 4.67D-03. 114 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 1.98D-05 6.26D-04. 114 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 1.65D-07 3.98D-05. 96 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 1.46D-09 4.81D-06. 31 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 1.47D-11 4.51D-07. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 1.51D-13 4.13D-08. 3 vectors produced by pass 10 Test12= 8.60D-14 1.00D-09 XBig12= 1.83D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.80D-15 Solved reduced A of dimension 931 with 117 vectors. Isotropic polarizability for W= 0.000000 240.28 Bohr**3. 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98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -387.8591 15.5412 19.4007 21.2229 33.4423 34.9762 50.2614 56.0231 70.1416 77.4198 86.3353 89.5327 143.6381 156.9092 196.6983 213.3869 224.7127 232.1181 249.0165 272.9096 282.6300 283.9948 302.6166 307.4425 319.3339 323.8478 327.2194 337.2033 338.9974 340.8826 360.8237 373.3436 376.5208 406.7874 409.8486 418.6012 419.3809 420.6392 426.9012 436.6556 439.8463 511.6368 529.2433 567.3501 576.5747 578.3947 579.7131 580.0791 584.1222 584.6437 586.6655 602.6274 609.7151 632.9305 698.9364 719.1585 768.9671 781.3822 800.3524 802.1243 808.4145 810.0336 817.9018 831.1705 845.0890 850.5483 869.4123 944.9590 964.4782 1016.4765 1020.8036 1043.5461 1048.4464 1059.8880 1078.5587 1097.9469 1104.3725 1114.0244 1146.2154 1163.4206 1177.2896 1179.1045 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