Gaussian 16 GINC-EXP-2-25 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:27,23,25,21,22,1,3,20,2,35,36,37,38,10,11,12,13,8,9;31,19,32,33,34,15,16,17,18,14/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17);(3,4,5)(6,7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3;/rA:38nCC3CHHHHNSFFFFSFFFFClC3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;;s14;s14;s14;s14;s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s14;s31;s31;s31;s9;s35;s35;s35;/rC:.7519,.7304,-5.6087;1.617,1.053,-4.4155;1.5175,2.5238,-4.7372;1.0998,-.029,-6.3224;-.285,.5047,-5.3017;2.4419,3.115,-4.7944;.7932,3.0299,-4.0743;.9605,2.1247,-6.0443;-.2107,3.014,-6.8453;-1.2873,2.8863,-5.633;-.8089,1.6889,-7.5148;.7198,3.2367,-8.1245;.3404,4.3763,-6.2108;5.7333,.2291,-6.3856;5.351,1.3457,-7.4868;5.0627,-.913,-7.311;6.1656,-.8974,-5.31;6.4529,1.3629,-5.4865;3.7918,.5588,-5.3198;1.7455,.3881,-3.1564;2.2527,1.0782,-2.0337;1.3909,-.9726,-3.0257;2.3893,.4263,-.8165;2.5398,2.1278,-2.1284;1.5311,-1.6159,-1.8043;1.0086,-1.5186,-3.8911;2.0301,-.9201,-.6984;2.7792,.9657,.0486;1.2528,-2.667,-1.7082;2.1407,-1.4304,.2605;7.2764,-.034,-7.2329;7.386,-1.3139,-7.4965;7.3001,.6538,-8.3476;8.2612,.3403,-6.4531;-1.4563,3.9594,-7.6958;-1.3553,3.7094,-8.979;-2.6474,3.6207,-7.2685;-1.247,5.2349,-7.4784; g16 Output=PhNCF3SF4_Naddition_CF3SF4Cl_anti_TS.log nprocshared=16 mem=30GB chk=PhNCF3SF4_Naddition_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 Add virtual bond connecting atoms Cl19 and C2 Dist= 4.55D+00. The following ModRedundant input section has been read: B 2 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 19 20 6 7 8 9 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5087 1.0987 1.1047 1.4756 1.5089 2.4066 1.4296 1.0988 1.1047 1.4757 1.6746 1.6263 1.6006 1.5975 1.6006 1.78 1.6142 1.6157 1.6164 1.6161 2.2392 1.78 1.4121 1.4122 1.3876 1.0922 1.3876 1.0924 1.3985 1.0915 1.3986 1.0915 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 2 2 2 4 4 5 1 1 1 3 3 19 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 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 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 19 20 19 20 20 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 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 38 118.6822 111.2309 87.1528 109.6703 114.6127 114.0697 90.1122 100.2 130.4374 100.3478 130.322 98.8707 118.6934 111.2181 87.1424 109.6498 114.6383 114.0811 92.7202 122.964 122.954 93.7116 91.2486 92.8474 91.2354 89.9624 89.9609 86.2531 89.8912 88.7563 89.9012 87.1879 88.7597 89.9944 89.9831 91.0056 89.0126 89.9747 90.9651 89.0047 89.9772 91.0195 88.9623 91.0302 89.0 120.3435 120.4685 119.1774 120.2118 119.6788 120.1093 120.1884 119.7441 120.0672 120.072 119.8859 120.042 120.0914 119.8786 120.0299 120.257 119.8705 119.8725 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 10 11 15 16 19 2 8 10 11 15 16 19 2 9 9 9 14 14 14 19 9 9 9 14 14 14 19 35 12 13 17 18 31 14 35 12 13 17 18 31 14 10 8 8 16 15 15 12 10 8 8 16 15 15 12 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.559 182.484 179.9691 179.9775 180.0182 173.0419 179.995 179.9966 179.9157 177.9752 181.9953 180.0302 180.3178 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 19 19 19 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 19 19 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 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 8 8 8 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 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 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 31 31 31 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 19 20 3 19 20 3 19 20 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 17 18 15 16 17 18 15 16 17 18 21 22 21 22 21 22 1 9 1 9 1 9 10 11 12 13 10 11 12 13 36 37 38 36 37 38 36 37 38 36 37 38 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 129.2523 28.7159 -82.3345 -102.1269 157.3367 46.2863 12.6296 -87.9067 161.0428 -12.9328 -145.7674 -133.3163 93.8492 99.0845 -33.75 -129.2772 102.1346 -12.6285 -28.8859 -157.4741 87.7628 82.2494 -46.3388 -161.1019 58.2039 -31.7892 -121.7662 148.102 -33.0234 -123.0164 147.0065 56.8747 -167.4239 102.583 12.606 -77.5258 -158.6053 22.5884 -21.9991 159.1945 89.7726 -89.0338 12.9318 145.7733 133.328 -93.8305 -99.0681 33.7734 59.6447 -30.3987 -120.3519 149.6856 -59.5528 -149.5961 120.4507 30.4881 -146.0043 -25.9282 94.8534 -55.9605 64.1156 -175.1028 33.9917 154.0678 -85.1506 123.9537 -115.9702 4.8114 -126.3679 -6.2917 114.4899 -36.3563 83.7198 -155.4986 53.6364 173.7126 -65.5059 143.6318 -96.2921 24.4895 -179.3284 0.511 -0.5067 179.3326 179.3294 -0.4704 0.5092 -179.2905 0.277 -179.819 -179.5616 0.3424 -0.2822 179.8269 179.5169 -0.374 -0.0438 179.8869 -179.9477 -0.017 0.0464 -179.8842 179.9372 0.0065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03430 0.00002 0.00036 0.00061 0.00380 0.00504 0.00652 0.00899 0.01434 0.01453 0.01752 0.01765 0.01810 0.02142 0.02316 0.02392 0.02557 0.02741 0.02885 0.02942 0.03251 0.03556 0.03657 0.04363 0.04373 0.04534 0.05459 0.05847 0.06081 0.06632 0.06664 0.06762 0.06912 0.07235 0.07498 0.08003 0.09334 0.09427 0.09560 0.09654 0.10994 0.11502 0.11845 0.11924 0.12006 0.12266 0.12625 0.12652 0.12742 0.13602 0.14316 0.15162 0.15210 0.16175 0.16788 0.16998 0.17774 0.18309 0.18859 0.19360 0.19719 0.19882 0.20468 0.22292 0.22460 0.22990 0.23941 0.25398 0.25666 0.26191 0.27517 0.27569 0.28116 0.28694 0.29335 0.29586 0.30677 0.31100 0.31463 0.31831 0.32010 0.32915 0.33530 0.33701 0.34416 0.34829 0.35214 0.36363 0.36554 0.36613 0.36634 0.36790 0.37977 0.39916 0.40371 0.41550 0.41773 0.42013 0.42527 0.43023 0.43492 0.44411 0.46833 0.47107 0.48115 0.52761 0.61610 0.61749 R6 R21 R19 R20 R18 1 0.70463 -0.64674 -0.10034 -0.09222 -0.08757 R17 D9 D24 D37 D6 1 2 0.00006633 0.00000001 0.00000001 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 A89 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 2.84909 2.07638 2.08655 2.79144 2.84929 4.60602 2.69907 2.07653 2.08647 2.79155 3.17651 3.15009 3.06918 3.05127 3.07111 3.64475 3.07713 3.08986 3.10534 3.09190 4.21644 3.61452 2.66929 2.66947 2.62206 2.06410 2.62204 2.06427 2.64297 2.06273 2.64311 2.06272 2.06328 2.48117 2.47967 2.48140 2.47896 2.48168 2.48181 2.07321 1.94330 1.52250 1.91421 1.99700 1.98909 1.57382 1.74756 2.28086 1.75059 2.27855 1.71435 2.07307 1.94347 1.52239 1.91372 1.99750 1.98928 1.61572 2.13244 2.13230 1.62097 1.58078 1.61751 1.58017 1.57834 1.58111 1.46750 1.56041 1.56562 1.56145 1.57722 1.55764 1.56294 1.56299 1.58410 1.60573 1.57798 1.57449 1.56934 1.57916 1.57417 1.51919 1.57458 1.56554 2.10086 2.10329 2.07885 2.09858 2.08827 2.09633 2.09821 2.08929 2.09568 2.09608 2.09220 2.09491 2.09639 2.09203 2.09476 2.09822 2.09248 2.09249 1.90199 1.92844 1.90076 1.91337 1.90614 1.91292 1.93504 1.89969 1.89697 1.91229 1.91102 1.90857 3.08847 3.23848 3.16095 3.14091 3.12592 3.18983 3.03484 3.13720 3.13971 3.12274 3.12492 3.14886 3.13974 3.14777 2.25034 0.49632 -1.42692 -1.78416 2.74501 0.82176 0.21758 -1.53644 2.82351 -0.22238 -2.51137 -2.32548 1.66871 1.73526 -0.55374 -2.25081 1.78436 -0.21757 -0.49977 -2.74779 1.53347 1.42527 -0.82275 -2.82468 1.04856 -0.51491 -2.09214 2.61073 -0.54597 -2.10943 2.59652 1.01621 -2.89047 1.82925 0.25202 -1.32829 -2.77657 0.38570 -0.37154 2.79073 1.56910 -1.55182 0.22236 2.51146 2.32537 -1.66872 -1.73544 0.55366 1.02099 -0.55786 -2.11872 2.60259 -1.02613 -2.60498 2.11734 0.55547 3.11255 -1.06601 1.01125 -1.59172 0.51291 2.59017 -0.03134 2.07328 -2.13264 1.53002 -2.64854 -0.57128 -2.08843 0.01490 2.11689 -0.52555 1.57778 -2.60341 1.05252 -3.12734 -1.02535 2.63196 -1.54790 0.55410 -3.12975 0.00922 -0.00854 3.13043 3.12969 -0.00793 0.00851 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.84909 2.07638 2.08655 2.79144 2.84929 4.60602 2.69907 2.07653 2.08647 2.79155 3.17651 3.15009 3.06918 3.05127 3.07111 3.64475 3.07713 3.08985 3.10533 3.09191 4.21644 3.61452 2.66929 2.66947 2.62206 2.06410 2.62204 2.06427 2.64297 2.06273 2.64311 2.06272 2.06328 2.48117 2.47967 2.48140 2.47896 2.48168 2.48181 2.07321 1.94330 1.52250 1.91421 1.99700 1.98909 1.57382 1.74755 2.28086 1.75059 2.27855 1.71435 2.07307 1.94347 1.52239 1.91372 1.99750 1.98928 1.61572 2.13244 2.13230 1.62097 1.58078 1.61751 1.58017 1.57834 1.58111 1.46750 1.56041 1.56562 1.56145 1.57722 1.55764 1.56294 1.56299 1.58410 1.60572 1.57797 1.57449 1.56935 1.57916 1.57416 1.51920 1.57459 1.56552 2.10086 2.10329 2.07885 2.09858 2.08827 2.09633 2.09821 2.08929 2.09568 2.09608 2.09220 2.09491 2.09639 2.09203 2.09476 2.09822 2.09248 2.09249 1.90201 1.92843 1.90076 1.91337 1.90614 1.91292 1.93504 1.89969 1.89697 1.91229 1.91102 1.90857 3.08847 3.23848 3.16095 3.14091 3.12592 3.18982 3.03485 3.13720 3.13971 3.12274 3.12492 3.14887 3.13972 3.14779 2.25034 0.49632 -1.42692 -1.78417 2.74500 0.82176 0.21758 -1.53644 2.82350 -0.22238 -2.51137 -2.32548 1.66871 1.73526 -0.55373 -2.25081 1.78436 -0.21757 -0.49977 -2.74779 1.53347 1.42527 -0.82275 -2.82467 1.04862 -0.51485 -2.09207 2.61080 -0.54591 -2.10938 2.59659 1.01627 -2.89042 1.82930 0.25208 -1.32824 -2.77657 0.38570 -0.37154 2.79073 1.56911 -1.55180 0.22236 2.51146 2.32537 -1.66873 -1.73544 0.55365 1.02099 -0.55787 -2.11873 2.60258 -1.02613 -2.60498 2.11734 0.55546 3.11257 -1.06599 1.01127 -1.59170 0.51293 2.59019 -0.03132 2.07330 -2.13262 1.53004 -2.64852 -0.57126 -2.08827 0.01507 2.11705 -0.52539 1.57795 -2.60326 1.05267 -3.12718 -1.02520 2.63212 -1.54773 0.55425 -3.12975 0.00922 -0.00854 3.13043 3.12969 -0.00793 0.00851 -3.12911 0.00471 -3.13850 -3.13425 0.00572 -0.00465 3.13889 3.13295 -0.00669 -0.00074 3.13960 -3.14071 -0.00037 0.00071 -3.13963 3.14035 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000525 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.980224e-10 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 19 20 6 7 8 9 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5077 1.0988 1.1042 1.4772 1.5078 2.4374 1.4283 1.0989 1.1041 1.4772 1.6809 1.667 1.6241 1.6147 1.6252 1.9287 1.6283 1.6351 1.6433 1.6362 2.2312 1.9127 1.4125 1.4126 1.3875 1.0923 1.3875 1.0924 1.3986 1.0916 1.3987 1.0915 1.0918 1.313 1.3122 1.3131 1.3118 1.3132 1.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 19 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 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 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 19 20 19 20 20 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 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 38 118.786 111.3427 87.233 109.6759 114.4197 113.9663 90.1733 100.1275 130.6839 100.3012 130.5511 98.2251 118.7782 111.3527 87.2267 109.6482 114.4482 113.9772 92.5742 122.1799 122.1718 92.8746 90.5721 92.6765 90.5373 90.4322 90.591 84.0816 89.4047 89.7035 89.4645 90.3679 89.2461 89.5496 89.5525 90.7623 92.0017 90.4116 90.2116 89.9165 90.4793 90.1931 87.0431 90.2169 89.6986 120.3705 120.5095 119.1095 120.24 119.6492 120.1106 120.2185 119.7073 120.0738 120.0965 119.8741 120.0294 120.1144 119.8646 120.0209 120.2193 119.8901 119.8906 108.9761 110.4914 108.9058 109.6279 109.2136 109.6023 110.8699 108.8442 108.6886 109.5663 109.4932 109.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 10 11 15 16 19 2 8 10 11 15 16 19 9 9 9 14 14 14 19 9 9 9 14 14 14 35 12 13 17 18 31 14 35 12 13 17 18 31 10 8 8 16 15 15 12 10 8 8 16 15 15 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.551 181.1094 179.9611 179.1021 182.7639 173.8834 179.7484 179.8923 178.9197 179.0448 180.4166 179.8937 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 19 19 19 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 19 19 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 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 8 8 8 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 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 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 19 20 3 19 20 3 19 20 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 17 18 15 16 17 18 15 16 17 18 21 22 21 22 21 22 1 9 1 9 1 9 10 11 12 13 10 11 12 13 36 37 38 36 37 38 36 37 38 36 37 38 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 128.9348 28.4372 -81.7566 -102.2251 157.2773 47.0836 12.4663 -88.0313 161.775 -12.7415 -143.8911 -133.2405 95.6099 99.4229 -31.7268 -128.962 102.2361 -12.4658 -28.6347 -157.4366 87.8615 81.6618 -47.1401 -161.842 60.0779 -29.502 -119.8707 149.584 -31.2817 -120.8616 148.7697 58.2244 -165.6116 104.8084 14.4398 -76.1056 -159.0858 22.0988 -21.2878 159.8968 89.9028 -88.9126 12.7406 143.896 133.2338 -95.6108 -99.4333 31.7222 58.4984 -31.9631 -121.3939 149.1172 -58.7929 -149.2544 121.3149 31.8259 178.3361 -61.0779 57.9404 -91.1987 29.3873 148.4057 -1.7959 118.7901 -122.1916 87.6637 -151.7504 -32.732 -119.6581 0.8536 121.2891 -30.1117 90.4 -149.1645 60.3047 -179.1836 -58.7481 150.8003 -88.688 31.7475 -179.3214 0.5284 -0.4895 179.3603 179.318 -0.4545 0.4878 -179.2847 0.27 -179.8229 -179.5791 0.328 -0.2667 179.8453 179.5049 -0.3831 -0.0424 179.886 -179.9494 -0.021 0.0408 -179.8876 179.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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1.311808 0.000000 4.790600 5.889523 5.249766 5.229299 4.400119 5.951718 5.085831 4.208798 2.660975 2.656586 2.482228 3.416084 3.630363 9.125745 8.367237 8.830340 10.121226 9.688274 7.477540 7.014539 7.882236 7.553565 9.067197 7.779106 8.784157 7.177616 9.474917 9.816314 9.347554 10.480425 10.750305 11.215929 10.706643 11.678561 1.313246 2.144604 0.000000 5.229523 5.867582 4.775969 5.937742 5.053433 5.226239 4.374582 4.200929 2.658579 2.617108 3.620560 3.444445 2.491477 9.140228 8.288056 9.222192 10.213202 9.342916 7.475826 6.984004 7.509805 7.858629 8.736791 7.126947 9.037060 7.768278 9.433984 9.293195 9.790932 10.436976 10.777621 11.469655 10.678626 11.543123 1.313320 2.143699 2.143016 0.000000 0.1797366 0.0715398 0.0559020 0.7899 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= 2.43D-01 8.22D-02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.80D-02 4.04D-02. 111 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 4.16D-03 1.56D-02. 111 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 1.13D-04 2.82D-03. 111 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 3.18D-06 3.94D-04. 111 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 6.87D-08 5.17D-05. 111 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 6.77D-10 3.82D-06. 92 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 5.80D-12 4.80D-07. 28 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 4.75D-14 4.70D-08. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 1.04D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 900 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 217.672 5.287 204.000 -25.741 -8.256 241.916 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 -0.01833 0.11182 -0.01827 0.00707 0.00974 0.00709 0.00978 -0.00022 -0.00347 0.00082 0.00003 0.00000 0.00003 1.11666 0.04261 0.04811 0.05635 0.05029 0.31200 -0.03550 0.02992 0.02988 -0.02357 -0.00235 -0.02358 -0.00234 0.03165 0.00116 0.00116 -0.00254 -0.00483 -0.00099 -0.00106 -0.00103 0.00004 0.00000 0.00003 0.00001 -20.60369 125.70598 -20.53711 31.60126 43.55853 31.68461 43.71765 -0.07024 -1.19249 3.47063 0.12449 0.01520 0.14666 383.54251 179.29502 202.43332 237.07884 211.58139 136.80194 -39.91234 33.63366 33.59196 -26.49907 -10.48447 -26.50661 -10.47111 35.57662 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16 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 -0.000315594 0.000158564 0.000158385 -0.000581477 0.000243071 0.000029975 -0.000433149 0.000072349 -0.000037908 0.000010246 -0.000018295 -0.000088067 -0.000110651 0.000071903 -0.000134619 0.000012754 0.000051049 -0.000071116 -0.000070357 0.000130494 -0.000172590 0.002367401 -0.001886316 0.000594625 0.029223734 -0.017148950 0.023936333 0.000897018 -0.006754967 0.023780068 -0.004239635 -0.015551017 -0.005129106 0.020284739 -0.000546490 -0.005786912 0.020629152 0.000618466 0.017468794 -0.035439502 0.012520262 0.015538361 -0.018973566 0.011867922 0.001666997 -0.013792015 -0.005765454 -0.005389522 0.001560063 -0.008232378 0.010654204 -0.007442189 0.013165347 0.011547145 0.001616723 -0.000560518 -0.000643473 -0.000144640 0.000038001 0.000016013 -0.000048762 -0.000113098 -0.000054032 0.000044089 0.000110781 0.000060400 -0.000019090 -0.000167710 0.000006550 -0.000016277 0.000014612 -0.000026572 0.000083762 0.000072872 0.000123896 -0.000009397 0.000035011 -0.000027889 0.000006045 -0.000085970 0.000164825 0.000012495 0.000005864 0.000040332 -0.000005737 -0.000041504 0.000015072 -0.000002231 -0.000012697 0.000020154 0.031892079 -0.009104206 -0.015390578 0.011879311 -0.007268876 -0.005542911 0.014596824 -0.003324231 -0.008676424 0.015014236 -0.003500261 -0.004121578 -0.025922022 0.019866961 -0.022147868 -0.013983947 0.003658768 -0.011939739 -0.013511610 0.004700087 -0.010270511 -0.015068822 0.012680553 -0.010170714 0.035439502 0.010083467 0.7898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 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= 2.30D-01 8.20D-02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.82D-02 4.14D-02. 111 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 4.46D-03 1.82D-02. 111 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 1.30D-04 2.96D-03. 111 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 3.72D-06 4.00D-04. 111 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 7.22D-08 4.95D-05. 111 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 7.34D-10 3.87D-06. 97 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 6.48D-12 3.68D-07. 34 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 5.08D-14 3.48D-08. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 8.47D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 911 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -3131.01635175 0.7895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 227.841 1.961 208.250 -26.543 -8.143 247.209 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 -0.01841 0.10960 -0.01836 0.00724 0.00996 0.00725 0.00998 -0.00042 -0.00358 0.00098 0.00005 0.00000 0.00006 1.10796 0.04032 0.04558 0.05409 0.04885 0.29445 -0.03607 0.03039 0.03035 -0.02394 -0.00238 -0.02395 -0.00238 0.03217 0.00118 0.00118 -0.00258 -0.00558 -0.00124 -0.00125 -0.00126 0.00006 0.00001 0.00002 0.00002 -20.69715 123.20668 -20.63835 32.34300 44.52465 32.41839 44.59545 -0.13444 -1.23012 4.13295 0.22277 0.00968 0.24287 380.55401 169.66386 191.78491 227.59456 205.54681 129.10526 -40.55447 34.16415 34.11484 -26.91045 -10.64494 -26.92229 -10.63041 36.16453 5.26573 5.25539 -11.52583 -6.27470 -5.20739 -5.23890 -5.29094 0.06401 0.02263 0.06390 0.06866 -7.38526 43.96321 -7.36428 11.54079 15.88750 11.56769 15.91276 -0.04797 -0.43894 1.47474 0.07949 0.00345 0.08666 135.79113 60.54029 68.43362 81.21140 73.34421 46.06797 -14.47084 12.19062 12.17302 -9.60232 -3.79838 -9.60654 -3.79320 12.90440 1.87894 1.87525 -4.11270 -2.23897 -1.85813 -1.86937 -1.88794 0.02284 0.00808 0.02280 0.02450 -6.90383 41.09733 -6.88421 10.78846 14.85182 10.81361 14.87544 -0.04484 -0.41033 1.37860 0.07431 0.00323 0.08101 126.93915 56.59377 63.97256 75.91737 68.56304 43.06488 -13.52752 11.39593 11.37949 -8.97636 -3.55077 -8.98031 -3.54592 12.06319 1.75646 1.75301 -3.84460 -2.09302 -1.73700 -1.74751 -1.76487 0.02135 0.00755 0.02132 0.02290 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 0.010265 0.403325 0.002360 -0.002703 0.004836 -0.003657 -0.003132 -0.001972 0.000211 0.000808 0.000078 -0.000903 -0.001725 0.438210 -0.147366 -0.162782 -0.024664 0.101729 -0.434769 -0.093725 0.136297 0.131035 -0.068861 -0.002115 -0.068532 -0.000890 0.145482 -0.002654 -0.001990 -0.002009 -0.000551 -0.001396 -0.001726 -0.001260 0.000131 -0.000050 0.000317 0.000100 -0.004518 -0.244253 0.008679 -0.002188 -0.003847 0.007809 0.005291 -0.001114 0.000107 0.000780 -0.001873 -0.000214 -0.000589 -0.326019 0.008524 0.064808 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0.3231 0.4621 0.8259 -0.0054 -0.0038 0.0092 -2.876 -2.013 4.889 -1.026 -0.718 1.745 -0.959 -0.671 1.631 4 H 1 -0.3726 0.8998 0.2269 -0.2736 -0.3402 0.8997 0.8868 0.2731 0.3729 -0.0051 -0.0021 0.0073 -2.728 -1.144 3.872 -0.973 -0.408 1.382 -0.91 -0.382 1.292 5 H 1 0.7447 -0.1096 0.6583 -0.6055 0.3037 0.7356 0.2805 0.9464 -0.1598 -0.0054 -0.0038 0.0092 -2.877 -2.021 4.898 -1.027 -0.721 1.748 -0.96 -0.674 1.634 6 H 1 0.8901 0.3066 0.3372 -0.249 -0.2925 0.9233 -0.3817 0.9058 0.184 -0.0051 -0.0021 0.0073 -2.732 -1.141 3.873 -0.975 -0.407 1.382 -0.911 -0.381 1.292 7 H 1 0.3662 0.8425 0.3951 0.8043 -0.073 -0.5898 0.4681 -0.5337 0.7043 -0.0065 -0.0059 0.0124 -0.251 -0.228 0.478 -0.089 -0.081 0.171 -0.084 -0.076 0.16 8 N 14 0.275 -0.5003 0.821 0.9009 -0.164 -0.4018 0.3357 0.8502 0.4056 -6.0E-4 3.0E-4 4.0E-4 -0.026 0.011 0.015 -0.009 0.004 0.005 -0.009 0.004 0.005 9 S 33 -0.6421 -0.0892 0.7614 0.3599 0.8419 0.4021 0.6769 -0.5322 0.5085 -0.0055 -0.0017 0.0072 -2.74 -0.852 3.591 -0.978 -0.304 1.282 -0.914 -0.284 1.198 10 F 19 -0.0928 0.883 0.4601 0.9925 0.1192 -0.0286 0.0801 -0.454 0.8874 -0.0032 1.0E-4 0.0031 -1.625 0.044 1.581 -0.58 0.016 0.564 -0.542 0.015 0.527 11 F 19 0.8706 -0.1547 -0.4671 0.3632 0.8425 0.3979 0.3319 -0.516 0.7896 -0.0014 -0.0012 0.0026 -0.68 -0.614 1.294 -0.242 -0.219 0.462 -0.227 -0.205 0.432 12 F 19 0.7385 0.6246 0.2541 0.6699 -0.6368 -0.3818 0.0766 -0.4521 0.8886 -0.0033 1.0E-4 0.0032 -1.638 0.04 1.598 -0.585 0.014 0.57 -0.547 0.013 0.533 13 F 19 0.426 0.7246 0.5417 0.262 -0.6719 0.6928 0.866 -0.1532 -0.476 -0.3511 -0.3502 0.7014 -14.395 -14.36 28.755 -5.137 -5.124 10.261 -4.802 -4.79 9.592 14 S 33 0.3336 0.7321 0.5939 0.9356 -0.3346 -0.113 -0.116 -0.5933 0.7966 -0.154 -0.1535 0.3075 -77.362 -77.096 154.459 -27.605 -27.51 55.115 -25.805 -25.717 51.522 15 F 19 0.9229 0.2151 -0.3194 -0.3737 0.7009 -0.6076 0.0932 0.6801 0.7272 -0.1672 -0.1666 0.3338 -83.978 -83.689 167.667 -29.966 -29.862 59.828 -28.012 -27.916 55.928 16 F 19 0.7073 0.1018 -0.6995 0.4581 0.6876 0.5633 -0.5384 0.7189 -0.4397 -0.1873 -0.1843 0.3716 -94.067 -92.575 186.642 -33.566 -33.033 66.599 -31.377 -30.88 62.257 17 F 19 -0.639 0.4028 0.6554 -0.2508 0.6964 -0.6724 0.7272 0.594 0.344 -0.1751 -0.173 0.3482 -87.961 -86.896 174.857 -31.387 -31.007 62.393 -29.341 -28.985 58.326 18 F 19 0.926 -0.274 -0.2598 0.3578 0.8565 0.3719 0.1206 -0.4374 0.8912 -0.549 0.2465 0.3025 -28.735 12.902 15.833 -10.253 4.604 5.65 -9.585 4.304 5.281 19 Cl 35 0.933 -0.2915 -0.2111 0.3544 0.8464 0.3975 0.0628 -0.4456 0.893 -0.1146 0.0457 0.0689 -15.375 6.132 9.242 -5.486 2.188 3.298 -5.128 2.046 3.083 20 C 13 0.1744 0.9238 -0.3408 0.3048 0.2784 0.9108 0.9363 -0.2627 -0.2331 -0.0842 -0.0829 0.1672 -11.305 -11.129 22.434 -4.034 -3.971 8.005 -3.771 -3.712 7.483 21 C 13 0.3285 0.283 0.9011 0.1891 0.9151 -0.3563 0.9254 -0.2874 -0.2471 -0.0842 -0.0829 0.1671 -11.296 -11.125 22.421 -4.031 -3.97 8.0 -3.768 -3.711 7.479 22 C 13 0.9287 -0.2703 -0.2541 0.3706 0.6443 0.669 0.0171 0.7154 -0.6985 -0.0861 0.039 0.0471 -11.551 5.235 6.316 -4.122 1.868 2.254 -3.853 1.746 2.107 23 C 13 0.3344 -0.1667 0.9276 0.8962 -0.2482 -0.3677 0.2915 0.9543 0.0664 -0.0075 -0.0027 0.0102 -4.014 -1.421 5.435 -1.432 -0.507 1.939 -1.339 -0.474 1.813 24 H 1 0.9291 -0.2694 -0.2534 0.2977 0.9513 0.08 0.2195 -0.1498 0.964 -0.086 0.039 0.047 -11.543 5.232 6.312 -4.119 1.867 2.252 -3.85 1.745 2.105 25 C 13 -0.094 0.754 -0.6501 0.9226 -0.1793 -0.3415 0.3741 0.6319 0.6788 -0.0075 -0.0026 0.0102 -4.023 -1.409 5.432 -1.435 -0.503 1.938 -1.342 -0.47 1.812 26 H 1 0.3549 0.846 0.3979 0.1093 -0.4603 0.881 0.9285 -0.2692 -0.2558 -0.0969 -0.0872 0.1841 -12.999 -11.708 24.707 -4.638 -4.178 8.816 -4.336 -3.905 8.241 27 C 13 0.8799 0.234 0.4135 -0.469 0.5678 0.6765 0.0765 0.7892 -0.6094 -0.0028 -0.0024 0.0052 -1.49 -1.266 2.756 -0.532 -0.452 0.983 -0.497 -0.422 0.919 28 H 1 -0.3915 0.9123 0.1203 0.8875 0.4089 -0.2126 0.2432 -0.0235 0.9697 -0.0028 -0.0024 0.0052 -1.491 -1.265 2.755 -0.532 -0.451 0.983 -0.497 -0.422 0.919 29 H 1 0.3548 0.846 0.3979 0.9286 -0.2696 -0.2549 0.1084 -0.46 0.8813 -0.013 -6.0E-4 0.0136 -6.943 -0.328 7.271 -2.478 -0.117 2.595 -2.316 -0.109 2.426 30 H 1 0.8937 -0.4359 -0.1064 0.423 0.7395 0.5236 -0.1496 -0.5129 0.8453 -8.0E-4 3.0E-4 5.0E-4 -0.103 0.037 0.066 -0.037 0.013 0.024 -0.034 0.012 0.022 31 C 13 0.9127 -0.2403 -0.3304 0.1536 -0.5477 0.8225 0.3786 0.8015 0.463 -0.0019 8.0E-4 0.0011 -0.95 0.379 0.571 -0.339 0.135 0.204 -0.317 0.127 0.19 32 F 19 0.893 -0.2375 -0.3823 0.4326 0.6872 0.5836 0.1241 -0.6865 0.7164 -0.0024 8.0E-4 0.0016 -1.2 0.415 0.784 -0.428 0.148 0.28 -0.4 0.139 0.262 33 F 19 0.8792 -0.3006 -0.3696 0.0093 0.7866 -0.6175 0.4763 0.5394 0.6944 -0.002 8.0E-4 0.0012 -0.992 0.402 0.59 -0.354 0.143 0.211 -0.331 0.134 0.197 34 F 19 0.3681 0.8426 0.3931 -0.6754 -0.0483 0.7359 0.6391 -0.5364 0.5513 -6.0E-4 -5.0E-4 0.0011 -0.077 -0.071 0.147 -0.027 -0.025 0.053 -0.026 -0.024 0.049 35 C 13 0.3704 0.8387 0.3992 0.7626 -0.0291 -0.6463 0.5304 -0.5438 0.6504 -4.0E-4 -4.0E-4 8.0E-4 -0.205 -0.182 0.387 -0.073 -0.065 0.138 -0.069 -0.061 0.129 36 F 19 0.2116 0.9109 0.3543 -0.6291 -0.1505 0.7626 0.748 -0.3842 0.5412 -5.0E-4 -4.0E-4 9.0E-4 -0.238 -0.225 0.463 -0.085 -0.08 0.165 -0.079 -0.075 0.154 37 F 19 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9768 -1.2127 5.3555 6.2461 -203.9913 -177.5588 -223.7558 1.7396 27.6137 10.5546 -2.2227 24.2098 -21.9872 1.7396 27.6137 10.5546 -1462.7068 -687.4880 3394.6076 -446.8004 -223.8156 1148.4859 -620.1071 -316.3813 1036.2193 10.7860 -17395.6736 -5278.3095 -42124.0664 247.1725 8130.1291 309.9905 4809.9766 8797.2119 5464.3583 -3727.1211 -10024.0027 -7668.8945 1617.9156 2642.9388 -85.9909 0 -3131.0163517 0.789541 0. 0.751205 6.829E-9 7.937E-7 -1.6524902,17.9994301,-16.3469399,1.2933137,20.5301201,7.8471016 C01 [X(C11H9Cl1F14N1S2)] -1.1711533 -0.4771266 2.1070238 0.|0.|0.|0.|0.|0. 0.000000050 -0.000000345 0.000000130 0.000000118 -0.000000185 0.000000179 -0.000000389 -0.000000220 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-0.000000581 -0.000000269 -0.000000114 0.000000346 -0.000000621 0.000000312 0.000002239 -0.000001963 -0.000001019 0.000002424 -0.000000771 -0.000000270 0.000002622 -0.000001253 -0.000001185 -0.000000802 0.000000805 -0.000001601 -0.000000558 0.000000862 -0.000000985 -0.000001026 0.000001089 -0.000001286 -0.000000965 0.000001110 511.6850447999997 AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,35,36,37,38,10,11,12,13,8,9;31,19,32,33,34,15,16,17,18,14/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17);(3,4,5)(6,7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3;/rA:38nCC3CHHHHNSFFFFSFFFFClC3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;;s14;s14;s14;s14;s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s14;s31;s31;s31;s9;s35;s35;s35;/rC:.7526,.7431,-5.6317;1.6152,1.0772,-4.4412;1.5237,2.5435,-4.7805;1.1003,-.0227,-6.3387;-.2856,.5237,-5.3267;2.4506,3.1298,-4.8476;.8021,3.0633,-4.126;.9639,2.1332,-6.0845;-.2393,3.015,-6.8594;-1.2957,2.8573,-5.5796;-.8271,1.6565,-7.5278;.6711,3.2472,-8.1725;.3446,4.3945,-6.2292;5.7623,.1899,-6.3773;5.4198,1.3376,-7.4804;5.0508,-.9266,-7.3368;6.1315,-.9737,-5.2771;6.4793,1.323,-5.4398;3.8171,.5568,-5.3477;1.754,.4231,-3.1791;2.2675,1.1229,-2.0646;1.4037,-.9377,-3.0342;2.4143,.4808,-.8434;2.551,2.1725,-2.1695;1.5543,-1.571,-1.8089;1.0168,-1.4914,-3.8927;2.0594,-.8656,-.7118;2.8089,1.0281,.0146;1.2794,-2.622,-1.7028;2.1781,-1.368,.2503;7.4499,-.1871,-7.1948;7.4676,-1.4427,-7.5783;7.6424,.5933,-8.232;8.403,.0089,-6.3132;-1.6762,4.02,-7.6626;-1.3254,4.4761,-8.8415;-2.7232,3.2372,-7.7877;-1.9771,5.0269,-6.875; Gaussian 16 GINC-EXP-2-25 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:27,23,25,21,22,1,3,20,2,35,36,37,38,10,11,12,13,8,9;31,19,32,33,34,15,16,17,18,14/E:(2,3)(4,5)(6,7)(11,12,13)(14,15,16,17);(3,4,5)(6,7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3;/rA:38nCC3CHHHHNSFFFFSFFFFClC3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;;s14;s14;s14;s14;s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s14;s31;s31;s31;s9;s35;s35;s35;/rC:.7526,.7431,-5.6317;1.6152,1.0772,-4.4412;1.5237,2.5435,-4.7805;1.1003,-.0227,-6.3387;-.2856,.5237,-5.3267;2.4506,3.1298,-4.8476;.8021,3.0633,-4.126;.9639,2.1332,-6.0845;-.2393,3.015,-6.8594;-1.2957,2.8573,-5.5796;-.8271,1.6565,-7.5278;.6711,3.2472,-8.1725;.3446,4.3945,-6.2292;5.7623,.1899,-6.3773;5.4198,1.3376,-7.4804;5.0508,-.9266,-7.3368;6.1315,-.9737,-5.2771;6.4793,1.323,-5.4398;3.8171,.5568,-5.3477;1.754,.4231,-3.1791;2.2675,1.1229,-2.0646;1.4037,-.9377,-3.0342;2.4143,.4808,-.8434;2.551,2.1725,-2.1695;1.5543,-1.571,-1.8089;1.0168,-1.4914,-3.8927;2.0594,-.8656,-.7118;2.8089,1.0281,.0146;1.2794,-2.622,-1.7028;2.1781,-1.368,.2503;7.4499,-.1871,-7.1948;7.4676,-1.4427,-7.5783;7.6424,.5933,-8.232;8.403,.0089,-6.3132;-1.6762,4.02,-7.6626;-1.3254,4.4761,-8.8415;-2.7232,3.2372,-7.7877;-1.9771,5.0269,-6.875; 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 19 20 6 7 8 9 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5077 1.0988 1.1042 1.4772 1.5078 2.4374 1.4283 1.0989 1.1041 1.4772 1.6809 1.667 1.6241 1.6147 1.6252 1.9287 1.6283 1.6351 1.6433 1.6362 2.2312 1.9127 1.4125 1.4126 1.3875 1.0923 1.3875 1.0924 1.3986 1.0916 1.3987 1.0915 1.0918 1.313 1.3122 1.3131 1.3118 1.3132 1.3133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 19 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 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 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 19 20 19 20 20 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 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 38 118.786 111.3427 87.233 109.6759 114.4197 113.9663 90.1733 100.1275 130.6839 100.3012 130.5511 98.2251 118.7782 111.3527 87.2267 109.6482 114.4482 113.9772 92.5742 122.1799 122.1718 92.8746 90.5721 92.6765 90.5373 90.4322 90.591 84.0816 89.4047 89.7035 89.4645 90.3679 89.2461 89.5496 89.5525 90.7623 92.0017 90.4116 90.2116 89.9165 90.4793 90.1931 87.0431 90.2169 89.6986 120.3705 120.5095 119.1095 120.24 119.6492 120.1106 120.2185 119.7073 120.0738 120.0965 119.8741 120.0294 120.1144 119.8646 120.0209 120.2193 119.8901 119.8906 108.9761 110.4914 108.9058 109.6279 109.2136 109.6023 110.8699 108.8442 108.6886 109.5663 109.4932 109.353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 10 11 15 16 19 2 8 10 11 15 16 19 2 9 9 9 14 14 14 19 9 9 9 14 14 14 19 35 12 13 17 18 31 14 35 12 13 17 18 31 14 10 8 8 16 15 15 12 10 8 8 16 15 15 12 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.9561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.551 181.1094 179.9611 179.1021 182.7639 173.8834 179.7484 179.8923 178.9197 179.0448 180.4166 179.8937 180.3539 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 19 19 19 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 19 19 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 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 8 8 8 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 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 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 31 31 31 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 19 20 3 19 20 3 19 20 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 17 18 15 16 17 18 15 16 17 18 21 22 21 22 21 22 1 9 1 9 1 9 10 11 12 13 10 11 12 13 36 37 38 36 37 38 36 37 38 36 37 38 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 128.9348 28.4372 -81.7566 -102.2251 157.2773 47.0836 12.4663 -88.0313 161.775 -12.7415 -143.8911 -133.2405 95.6099 99.4229 -31.7268 -128.962 102.2361 -12.4658 -28.6347 -157.4366 87.8615 81.6618 -47.1401 -161.842 60.0779 -29.502 -119.8707 149.584 -31.2817 -120.8616 148.7697 58.2244 -165.6116 104.8084 14.4398 -76.1056 -159.0858 22.0988 -21.2878 159.8968 89.9028 -88.9126 12.7406 143.896 133.2338 -95.6108 -99.4333 31.7222 58.4984 -31.9631 -121.3939 149.1172 -58.7929 -149.2544 121.3149 31.8259 178.3361 -61.0779 57.9404 -91.1987 29.3873 148.4057 -1.7959 118.7901 -122.1916 87.6637 -151.7504 -32.732 -119.6581 0.8536 121.2891 -30.1117 90.4 -149.1645 60.3047 -179.1836 -58.7481 150.8003 -88.688 31.7475 -179.3214 0.5284 -0.4895 179.3603 179.318 -0.4545 0.4878 -179.2847 0.27 -179.8229 -179.5791 0.328 -0.2667 179.8453 179.5049 -0.3831 -0.0424 179.886 -179.9494 -0.021 0.0408 -179.8876 179.9286 0.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03432 0.00026 0.00061 0.00072 0.00379 0.00519 0.00650 0.00902 0.01435 0.01454 0.01706 0.01764 0.01810 0.02141 0.02229 0.02392 0.02557 0.02742 0.02885 0.02942 0.03115 0.03553 0.03718 0.04362 0.04373 0.04530 0.05458 0.05847 0.06082 0.06636 0.06685 0.06741 0.06918 0.07235 0.07502 0.08003 0.09330 0.09425 0.09570 0.09655 0.10994 0.11504 0.11811 0.11931 0.11996 0.12266 0.12607 0.12655 0.12733 0.13607 0.14331 0.15171 0.15215 0.16155 0.16788 0.17008 0.17822 0.18303 0.18803 0.19355 0.19720 0.19878 0.20465 0.22307 0.22356 0.22986 0.23936 0.25399 0.25684 0.26207 0.27513 0.27574 0.28115 0.28689 0.29339 0.29585 0.30670 0.31226 0.31475 0.31816 0.32014 0.32656 0.33531 0.33701 0.34416 0.34831 0.35214 0.36364 0.36555 0.36614 0.36635 0.36790 0.37988 0.39922 0.40362 0.41531 0.41775 0.42021 0.42524 0.43025 0.43498 0.44361 0.46841 0.47108 0.48118 0.52762 0.61611 0.61753 R6 R21 R19 R20 R18 1 0.70457 -0.64676 -0.10061 -0.09101 -0.08839 R17 D9 D24 D37 D6 Angle between quadratic step and forces= 85.02 degrees. 1 2 0.00007201 0.00000001 0.00000001 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 A89 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 2.84909 2.07638 2.08655 2.79144 2.84929 4.60602 2.69907 2.07653 2.08647 2.79155 3.17651 3.15009 3.06918 3.05127 3.07111 3.64475 3.07713 3.08986 3.10534 3.09190 4.21644 3.61452 2.66929 2.66947 2.62206 2.06410 2.62204 2.06427 2.64297 2.06273 2.64311 2.06272 2.06328 2.48117 2.47967 2.48140 2.47896 2.48168 2.48181 2.07321 1.94330 1.52250 1.91421 1.99700 1.98909 1.57382 1.74756 2.28086 1.75059 2.27855 1.71435 2.07307 1.94347 1.52239 1.91372 1.99750 1.98928 1.61572 2.13244 2.13230 1.62097 1.58078 1.61751 1.58017 1.57834 1.58111 1.46750 1.56041 1.56562 1.56145 1.57722 1.55764 1.56294 1.56299 1.58410 1.60573 1.57798 1.57449 1.56934 1.57916 1.57417 1.51919 1.57458 1.56554 2.10086 2.10329 2.07885 2.09858 2.08827 2.09633 2.09821 2.08929 2.09568 2.09608 2.09220 2.09491 2.09639 2.09203 2.09476 2.09822 2.09248 2.09249 1.90199 1.92844 1.90076 1.91337 1.90614 1.91292 1.93504 1.89969 1.89697 1.91229 1.91102 1.90857 3.08847 3.23848 3.16095 3.14091 3.12592 3.18983 3.03484 3.13720 3.13971 3.12274 3.12492 3.14886 3.13974 3.14777 2.25034 0.49632 -1.42692 -1.78416 2.74501 0.82176 0.21758 -1.53644 2.82351 -0.22238 -2.51137 -2.32548 1.66871 1.73526 -0.55374 -2.25081 1.78436 -0.21757 -0.49977 -2.74779 1.53347 1.42527 -0.82275 -2.82468 1.04856 -0.51491 -2.09214 2.61073 -0.54597 -2.10943 2.59652 1.01621 -2.89047 1.82925 0.25202 -1.32829 -2.77657 0.38570 -0.37154 2.79073 1.56910 -1.55182 0.22236 2.51146 2.32537 -1.66872 -1.73544 0.55366 1.02099 -0.55786 -2.11872 2.60259 -1.02613 -2.60498 2.11734 0.55547 3.11255 -1.06601 1.01125 -1.59172 0.51291 2.59017 -0.03134 2.07328 -2.13264 1.53002 -2.64854 -0.57128 -2.08843 0.01490 2.11689 -0.52555 1.57778 -2.60341 1.05252 -3.12734 -1.02535 2.63196 -1.54790 0.55410 -3.12975 0.00922 -0.00854 3.13043 3.12969 -0.00793 0.00851 -3.12911 0.00471 -3.13850 -3.13425 0.00572 -0.00465 3.13889 3.13295 -0.00669 -0.00074 3.13960 -3.14071 -0.00037 0.00071 -3.13963 3.14035 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -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 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00022 0.00023 0.00021 0.00022 0.00023 0.00021 0.00021 0.00022 0.00020 0.00022 0.00022 0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.84909 2.07638 2.08655 2.79144 2.84929 4.60602 2.69907 2.07653 2.08647 2.79155 3.17651 3.15009 3.06918 3.05127 3.07111 3.64475 3.07713 3.08985 3.10533 3.09191 4.21644 3.61452 2.66929 2.66947 2.62206 2.06410 2.62204 2.06427 2.64297 2.06273 2.64311 2.06272 2.06328 2.48117 2.47967 2.48140 2.47896 2.48168 2.48181 2.07321 1.94330 1.52250 1.91421 1.99700 1.98909 1.57382 1.74755 2.28086 1.75059 2.27855 1.71435 2.07307 1.94347 1.52239 1.91372 1.99750 1.98928 1.61572 2.13244 2.13230 1.62097 1.58078 1.61751 1.58017 1.57834 1.58111 1.46750 1.56041 1.56562 1.56145 1.57722 1.55764 1.56293 1.56299 1.58410 1.60572 1.57797 1.57449 1.56936 1.57917 1.57416 1.51920 1.57459 1.56551 2.10086 2.10329 2.07885 2.09858 2.08827 2.09633 2.09821 2.08929 2.09568 2.09608 2.09220 2.09491 2.09639 2.09203 2.09476 2.09822 2.09248 2.09249 1.90201 1.92843 1.90075 1.91337 1.90614 1.91292 1.93505 1.89969 1.89698 1.91229 1.91102 1.90857 3.08847 3.23848 3.16095 3.14091 3.12593 3.18982 3.03485 3.13721 3.13972 3.12274 3.12493 3.14887 3.13971 3.14779 2.25033 0.49632 -1.42692 -1.78417 2.74500 0.82176 0.21758 -1.53644 2.82350 -0.22238 -2.51137 -2.32548 1.66871 1.73526 -0.55373 -2.25081 1.78436 -0.21757 -0.49977 -2.74779 1.53347 1.42527 -0.82275 -2.82467 1.04859 -0.51488 -2.09210 2.61077 -0.54594 -2.10940 2.59656 1.01624 -2.89044 1.82928 0.25206 -1.32826 -2.77657 0.38570 -0.37154 2.79073 1.56911 -1.55181 0.22236 2.51146 2.32537 -1.66873 -1.73544 0.55365 1.02099 -0.55787 -2.11873 2.60258 -1.02613 -2.60499 2.11734 0.55546 3.11260 -1.06597 1.01129 -1.59167 0.51295 2.59021 -0.03130 2.07333 -2.13260 1.53007 -2.64850 -0.57124 -2.08821 0.01513 2.11711 -0.52533 1.57801 -2.60320 1.05273 -3.12712 -1.02515 2.63218 -1.54767 0.55431 -3.12975 0.00922 -0.00854 3.13043 3.12969 -0.00793 0.00851 -3.12911 0.00471 -3.13850 -3.13425 0.00572 -0.00465 3.13889 3.13295 -0.00669 -0.00074 3.13960 -3.14071 -0.00037 0.00071 -3.13963 3.14035 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000571 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.075955e-10 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 19 20 6 7 8 9 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5077 1.0988 1.1042 1.4772 1.5078 2.4374 1.4283 1.0989 1.1041 1.4772 1.6809 1.667 1.6241 1.6147 1.6252 1.9287 1.6283 1.6351 1.6433 1.6362 2.2312 1.9127 1.4125 1.4126 1.3875 1.0923 1.3875 1.0924 1.3986 1.0916 1.3987 1.0915 1.0918 1.313 1.3122 1.3131 1.3118 1.3132 1.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 19 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 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 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 19 20 19 20 20 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 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 38 118.786 111.3427 87.233 109.6759 114.4197 113.9663 90.1733 100.1275 130.6839 100.3012 130.5511 98.2251 118.7782 111.3527 87.2267 109.6482 114.4482 113.9772 92.5742 122.1799 122.1718 92.8746 90.5721 92.6765 90.5373 90.4322 90.591 84.0816 89.4047 89.7035 89.4645 90.3679 89.2461 89.5496 89.5525 90.7623 92.0017 90.4116 90.2116 89.9165 90.4793 90.1931 87.0431 90.2169 89.6986 120.3705 120.5095 119.1095 120.24 119.6492 120.1106 120.2185 119.7073 120.0738 120.0965 119.8741 120.0294 120.1144 119.8646 120.0209 120.2193 119.8901 119.8906 108.9761 110.4914 108.9058 109.6279 109.2136 109.6023 110.8699 108.8442 108.6886 109.5663 109.4932 109.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 10 11 15 16 19 2 8 10 11 15 16 19 9 9 9 14 14 14 19 9 9 9 14 14 14 35 12 13 17 18 31 14 35 12 13 17 18 31 10 8 8 16 15 15 12 10 8 8 16 15 15 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.551 181.1094 179.9611 179.1021 182.7639 173.8834 179.7484 179.8923 178.9197 179.0448 180.4166 179.8937 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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 19 19 19 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 19 19 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 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 8 8 8 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 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 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 35 35 35 35 35 35 35 35 35 35 35 35 31 31 31 31 31 31 31 31 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 19 20 3 19 20 3 19 20 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 15 16 17 18 15 16 17 18 15 16 17 18 21 22 21 22 21 22 1 9 1 9 1 9 10 11 12 13 10 11 12 13 36 37 38 36 37 38 36 37 38 36 37 38 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 128.9348 28.4372 -81.7566 -102.2251 157.2773 47.0836 12.4663 -88.0313 161.775 -12.7415 -143.8911 -133.2405 95.6099 99.4229 -31.7268 -128.962 102.2361 -12.4658 -28.6347 -157.4366 87.8615 81.6618 -47.1401 -161.842 60.0779 -29.502 -119.8707 149.584 -31.2817 -120.8616 148.7697 58.2244 -165.6116 104.8084 14.4398 -76.1056 -159.0858 22.0988 -21.2878 159.8968 89.9028 -88.9126 12.7406 143.896 133.2338 -95.6108 -99.4333 31.7222 58.4984 -31.9631 -121.3939 149.1172 -58.7929 -149.2544 121.3149 31.8259 178.3361 -61.0779 57.9404 -91.1987 29.3873 148.4057 -1.7959 118.7901 -122.1916 87.6637 -151.7504 -32.732 -119.6581 0.8536 121.2891 -30.1117 90.4 -149.1645 60.3047 -179.1836 -58.7481 150.8003 -88.688 31.7475 -179.3214 0.5284 -0.4895 179.3603 179.318 -0.4545 0.4878 -179.2847 0.27 -179.8229 -179.5791 0.328 -0.2667 179.8453 179.5049 -0.3831 -0.0424 179.886 -179.9494 -0.021 0.0408 -179.8876 179.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.507671 0.000000 2.135469 1.507782 0.000000 1.098775 2.252955 3.031952 0.000000 1.104152 2.168858 2.766129 1.800954 0.000000 3.032150 2.253029 1.098850 3.739668 3.808969 0.000000 2.766301 2.169048 1.104110 3.808964 3.012378 1.800675 0.000000 1.477165 2.059142 1.477227 2.175163 2.173983 2.175616 2.174136 0.000000 2.766295 3.611362 2.766241 3.360553 2.925355 3.360892 2.925404 1.680939 0.000000 2.944226 3.597040 2.947225 3.822584 2.555446 3.826860 2.560539 2.425972 1.666956 0.000000 2.631538 3.978435 3.722977 2.819302 2.534021 4.482964 4.025612 2.349022 1.624140 2.336111 0.000000 3.568266 4.418473 3.567594 3.773493 4.053544 3.772899 4.052748 2.384570 1.614664 3.277770 2.278262 0.000000 3.722382 3.976953 2.629716 4.482763 4.024324 2.818383 2.530815 2.349028 1.625161 2.340038 3.249005 2.280183 0.000000 5.094979 4.661989 5.104453 4.667018 6.147563 4.685173 6.158553 5.185282 6.650806 7.587361 6.847964 6.204049 6.859489 0.000000 5.055007 4.876394 4.891166 4.670289 6.152407 4.354292 5.962575 4.736694 5.935026 7.142898 6.255133 5.164795 6.055376 1.628345 0.000000 4.916244 4.919663 5.569276 4.173663 5.883950 5.423252 6.654247 5.256736 6.614303 7.595029 6.423216 6.107377 7.189505 1.635083 2.298509 0.000000 5.657301 5.030054 5.817988 5.229151 6.589663 5.529219 6.784075 6.083466 7.681126 8.362527 7.772038 7.484254 7.950582 1.643273 3.271504 2.326466 0.000000 5.759173 4.971631 5.146151 5.617215 6.812953 4.454894 6.081515 5.611776 7.072328 7.926252 7.606199 6.701115 6.905929 1.636164 2.299331 3.271125 2.328597 0.000000 3.083237 2.437401 3.086860 2.949402 4.102915 2.956041 4.106708 3.342002 4.978202 5.611398 5.246967 5.011487 5.250120 2.231242 2.779679 2.771079 2.775517 2.771843 0.000000 2.668442 1.428284 2.667123 3.257222 2.963580 3.255083 2.961975 3.462736 4.922984 4.581400 5.205291 5.838007 5.202128 5.133127 5.724961 5.475123 5.051211 5.314992 2.996165 0.000000 3.893931 2.464806 3.153896 4.576284 4.185507 3.436040 3.187715 4.345061 5.731765 5.297126 6.301362 6.660828 5.634244 5.628786 6.270060 6.304212 5.444843 5.401088 3.674284 1.412526 0.000000 3.161640 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3.762145 2.172139 3.426437 1.092366 3.891121 4.329834 2.153498 0.000000 5.338656 4.228487 5.335081 5.769990 5.359760 5.763826 5.354788 6.249765 7.624674 6.986616 7.819923 8.631597 7.813553 6.850056 7.871489 7.269341 6.118499 6.832298 5.157945 2.800275 2.414038 2.414315 1.398598 3.405365 1.398676 3.405422 0.000000 6.015847 4.613161 5.190495 6.662476 6.193613 5.309157 5.031313 6.467235 7.777597 7.175633 8.396664 8.747755 7.509415 7.090917 7.942766 7.930340 6.561170 6.580997 5.476583 3.417383 2.150704 3.890313 1.091552 2.479198 3.413859 4.982656 2.162305 0.000000 5.199803 4.614724 6.017801 5.317901 5.047539 6.659208 6.198562 6.473899 7.789246 7.189183 7.528208 8.756389 8.402035 7.060681 8.136408 6.988530 6.247806 7.521137 5.461641 3.417210 3.889896 2.150590 3.413783 4.982151 1.091546 2.478472 2.162280 4.314189 0.000000 6.409897 5.320319 6.405997 6.810772 6.383709 6.803953 6.378230 7.339149 8.694928 7.994300 8.870061 9.721853 8.863006 7.694031 8.808656 8.124750 6.807148 7.623637 6.142368 3.892114 3.401698 3.401909 2.161054 4.304601 2.161129 4.304440 1.091838 2.488963 2.488908 0.000000 6.939897 6.574544 6.957411 6.409176 7.989583 6.442414 8.010938 6.977461 8.336058 9.400222 8.486331 7.661712 8.509332 1.912722 2.554915 2.514534 2.456537 2.510501 4.142764 6.995824 7.408966 7.377681 8.132900 7.404136 8.104429 7.347805 8.458613 8.659761 8.611967 9.198734 0.000000 7.325140 7.102229 7.684247 6.640424 8.309536 7.316759 8.754995 7.570765 8.932189 9.963999 8.854861 8.278877 9.307513 2.648712 3.454412 2.483071 2.701953 3.633054 4.722224 7.448420 8.001501 7.594323 8.636800 8.154621 8.262537 7.429576 8.759611 9.244469 8.614256 9.448350 1.312979 0.000000 7.365628 7.136606 7.290745 6.838328 8.443845 6.696481 8.351559 7.182268 8.358796 9.594332 8.564885 7.459532 8.468621 2.671621 2.461463 3.134934 3.670101 3.111539 4.790963 7.761035 8.197978 8.263261 9.051910 8.072824 9.110731 8.189867 9.479042 9.568608 9.667257 10.278864 1.312185 2.145508 0.000000 7.715709 7.121796 7.489926 7.302861 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2.660975 2.656586 2.482228 3.416084 3.630363 9.125745 8.367237 8.830340 10.121226 9.688274 7.477540 7.014539 7.882236 7.553565 9.067197 7.779106 8.784157 7.177616 9.474917 9.816314 9.347554 10.480425 10.750305 11.215929 10.706643 11.678561 1.313246 2.144604 0.000000 5.229523 5.867582 4.775969 5.937742 5.053433 5.226239 4.374582 4.200929 2.658579 2.617108 3.620560 3.444445 2.491477 9.140228 8.288056 9.222192 10.213202 9.342916 7.475826 6.984004 7.509805 7.858629 8.736791 7.126947 9.037060 7.768278 9.433984 9.293195 9.790932 10.436976 10.777621 11.469655 10.678626 11.543123 1.313320 2.143699 2.143016 0.000000 0.1797366 0.0715398 0.0559020 1 -3131.01635175 0.7895 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= 2.48D+02 1.06D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 2.66D+01 8.51D-01. 114 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 1.33D+00 2.16D-01. 114 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 6.38D-02 3.39D-02. 114 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 9.62D-04 3.72D-03. 114 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 1.13D-05 3.65D-04. 114 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 1.10D-07 3.41D-05. 100 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 8.99D-10 3.64D-06. 27 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 7.03D-12 3.15D-07. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 5.77D-14 2.44D-08. 3 vectors produced by pass 10 Test12= 8.60D-14 1.00D-09 XBig12= 5.94D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 931 with 117 vectors. Isotropic polarizability for W= 0.000000 288.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.433 -18.696 210.473 -91.677 -21.585 323.106 227.841 1.961 208.250 -26.543 -8.143 247.209 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 -0.01841 0.10960 -0.01836 0.00724 0.00996 0.00725 0.00998 -0.00042 -0.00358 0.00098 0.00005 0.00000 0.00006 1.10796 0.04032 0.04558 0.05409 0.04885 0.29445 -0.03607 0.03039 0.03035 -0.02394 -0.00238 -0.02395 -0.00238 0.03217 0.00118 0.00118 -0.00258 -0.00558 -0.00124 -0.00125 -0.00126 0.00006 0.00001 0.00002 0.00002 -20.69715 123.20665 -20.63834 32.34303 44.52465 32.41833 44.59542 -0.13444 -1.23012 4.13295 0.22277 0.00968 0.24287 380.55400 169.66333 191.78599 227.59526 205.54579 129.10526 -40.55448 34.16416 34.11487 -26.91046 -10.64494 -26.92231 -10.63042 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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 -293.4095 13.2405 14.2953 18.8342 21.1209 27.1595 31.1259 42.8329 55.6180 61.9227 78.7950 80.8253 143.0137 146.4529 165.0344 172.4740 195.6023 209.7867 234.1877 274.3541 279.1036 282.6830 302.0401 305.5678 320.4496 321.2612 326.0754 326.9673 335.8320 347.4536 362.5592 379.4721 386.4019 413.9404 415.2629 421.5263 433.7829 435.8821 439.5298 462.9233 491.2233 520.2264 526.9823 536.1181 579.1697 582.2624 582.7205 582.8721 584.9227 593.4230 598.2424 626.9410 636.0690 640.6890 690.9037 703.7388 729.4277 791.4271 803.5694 813.1042 839.9950 841.1224 856.2997 859.0511 880.5923 893.3580 919.6053 954.9408 1010.7266 1018.0118 1024.9448 1042.0975 1047.6397 1057.2574 1100.7619 1126.9180 1144.4541 1147.4543 1172.3175 1175.7091 1176.1472 1184.8319 1188.2863 1198.1746 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