Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 23-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 346.27299999999974 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;26;27;28;29;31;33;37;39;44;1;41;43;9;11;13;14;15;21;24;25;30;32;34;35;36;38;40;42;45;46;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3429,1.7072,-.7631;-1.117,.7528,-1.1566;.299,1.7803,.4497;-.5393,-1.0598,.4693;-.9346,-2.3489,1.1078;-1.6798,-3.3134,.4136;-.564,-2.6117,2.4356;-2.0522,-4.5041,1.0342;-1.9531,-3.1421,-.6301;-.9431,-3.7996,3.0574;.0108,-1.8694,2.9952;-1.6877,-4.7498,2.3582;-2.6246,-5.2484,.4759;-.6563,-3.9823,4.0955;-1.9802,-5.6836,2.8438;1.2747,.6768,.7125;2.6722,1.0496,1.0293;3.2476,2.1832,.4373;3.4639,.2866,1.9013;4.5695,2.5325,.699;2.6614,2.7959,-.2523;4.7824,.6436,2.1623;5.3624,1.7725,1.567;4.9946,3.4161,.2154;5.3746,.0349,2.8513;-1.7528,.8925,-2.4987;-2.1835,-.2293,-3.221;-1.901,2.1665,-3.0657;-2.7485,-.0786,-4.4862;-2.0586,-1.2317,-2.8058;-2.4707,2.3156,-4.3264;-1.5702,3.0386,-2.4983;-2.8957,1.1929,-5.0399;-3.0715,-.9607,-5.0435;-2.5882,3.3137,-4.7544;-3.3428,1.3104,-6.0298;.813,-.5975,.7539;1.5109,-1.3806,1.0635;-1.4119,-.4399,-.3767;-2.3798,-.9126,-.5563;.1491,2.711,1.2113;6.3711,2.0517,1.7893;2.9108,-.8589,2.5546;3.8417,-1.3532,3.521;4.7265,-1.6915,3.0234;4.0945,-.5706,4.2055;3.4006,-2.1673,4.0572; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/664.log nprocshared=44 mem=120GB chk=664.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 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=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 43 44 44 44 2 3 26 39 16 41 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 43 23 24 23 25 42 27 28 29 30 31 32 33 34 33 35 36 38 40 44 45 46 47 1.2903 1.3742 1.4917 1.4552 1.4962 1.2119 1.4919 1.4572 1.3644 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4806 1.3561 1.4024 1.4034 1.3921 1.093 1.3907 1.43 1.3999 1.0932 1.4018 1.0935 1.07 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 43 43 43 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 43 44 44 44 44 44 44 3 26 39 39 16 41 41 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 43 43 23 24 24 23 25 25 22 42 42 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 44 45 46 47 46 47 47 126.069 117.4427 124.3553 118.2014 114.8601 122.5247 122.4604 115.8759 119.2425 124.786 121.5408 119.7876 118.6708 120.6072 119.8652 119.5135 120.6659 119.7397 119.5831 120.2221 119.6456 120.1306 120.1514 119.6843 120.1642 119.6782 120.1667 120.1546 117.8645 118.4516 123.4646 120.0331 121.9058 118.0547 120.8721 119.9609 119.1597 120.7916 120.0769 119.1206 121.2065 119.2659 119.5275 121.2854 119.2595 119.4535 117.7874 121.404 120.7946 121.3008 119.5927 119.0941 120.3748 120.2304 119.381 120.4554 118.9223 120.6202 120.1127 119.7165 120.1703 120.0931 119.7952 120.1113 119.8689 120.0608 120.0702 127.4525 114.8551 117.6641 125.1096 116.5019 118.1737 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 2 2 1 1 39 39 1 1 26 26 1 1 41 41 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 43 43 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 43 43 43 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 43 43 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 44 44 44 26 39 16 41 27 28 27 28 4 40 4 40 17 37 17 37 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 43 22 43 23 24 23 24 23 25 23 25 44 44 22 42 22 42 20 42 20 42 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 45 46 47 177.9704 -1.7327 61.6542 -122.7677 156.1944 -22.5159 -24.0837 157.206 -33.7859 151.657 146.5131 -28.0441 123.8342 -61.3584 -51.7471 123.0603 -139.0905 41.229 37.5241 -142.1564 -155.493 22.5131 28.104 -153.8899 -174.3043 0.1699 1.9865 176.4607 -179.2287 2.1447 0.4552 -178.1714 178.8866 0.1156 -0.8031 -179.574 0.075 -179.4363 178.7064 -0.8049 0.6214 -179.2468 179.3943 -0.4739 -0.2678 179.9989 179.2411 -0.4922 -0.0782 179.6551 179.7894 -0.4773 -33.7138 147.2214 151.7597 -27.3051 5.0758 -172.8814 179.5721 1.6149 -178.5283 0.4755 0.5721 179.5759 178.737 -2.4748 -0.3456 178.4427 -0.504 179.3942 -179.5156 0.3825 0.0443 179.5838 -178.7555 0.7841 -172.0346 6.7739 0.1873 -178.4628 -179.7105 1.6393 0.0404 178.6991 -179.4983 -0.8395 -178.5897 0.0528 0.1269 178.7694 178.8956 -1.6255 0.1567 179.6357 -0.3363 179.4097 -178.9904 0.7557 -0.2311 179.5205 -179.7012 0.0504 0.2617 -179.7254 -179.4832 0.5297 0.0212 -179.9917 -179.7297 0.2575 -63.946 56.054 176.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00876 0.00919 0.00960 0.01297 0.01327 0.01585 0.01671 0.01698 0.01708 0.01791 0.01886 0.01910 0.01987 0.02060 0.02071 0.02076 0.02099 0.02110 0.02114 0.02117 0.02119 0.02121 0.02129 0.02143 0.02147 0.02148 0.02151 0.02154 0.02158 0.02160 0.02162 0.02165 0.02166 0.02168 0.02174 0.02177 0.02250 0.02419 0.02618 0.02881 0.06683 0.10162 0.10564 0.15545 0.15951 0.15962 0.15990 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16020 0.16061 0.16145 0.16197 0.16907 0.19983 0.21434 0.21886 0.22000 0.22001 0.22002 0.22006 0.22437 0.23391 0.23479 0.23631 0.23838 0.24441 0.24750 0.24891 0.24994 0.25021 0.25038 0.25315 0.27523 0.30657 0.31931 0.33292 0.34102 0.34189 0.34360 0.34432 0.34470 0.34478 0.34522 0.34531 0.34537 0.34539 0.34543 0.34550 0.34556 0.34564 0.34616 0.35236 0.35490 0.36112 0.36929 0.37222 0.37233 0.37237 0.38251 0.38896 0.41057 0.41313 0.41761 0.41947 0.42054 0.42433 0.43729 0.45400 0.45550 0.45576 0.45864 0.45884 0.45950 0.46473 0.46506 0.46633 0.46812 0.46891 0.49512 0.50539 0.52498 0.55048 0.57704 0.67945 0.98332 -6.51840227e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.43777 2.59892 2.81886 2.75034 2.82796 2.29007 2.81961 2.75499 2.57756 2.65064 2.65275 2.63323 2.06437 2.63271 2.06530 2.63633 2.06437 2.63636 2.06437 2.06445 2.79986 2.56168 2.64792 2.67714 2.63063 2.06613 2.64699 2.54392 2.63063 2.06272 2.63425 2.05956 2.06465 2.64915 2.64999 2.63419 2.06398 2.62953 2.06306 2.63547 2.06404 2.63891 2.06425 2.06460 2.06070 2.06390 2.66340 2.08343 2.08354 2.07285 2.19984 2.05025 2.16907 2.06385 2.00441 2.13651 2.13929 2.01676 2.08498 2.18022 2.12482 2.08782 2.07053 2.10530 2.09267 2.08497 2.10635 2.08844 2.08828 2.09848 2.08807 2.09661 2.09715 2.08870 2.09734 2.08847 2.09731 2.09739 2.03973 2.06690 2.17413 2.06914 2.14879 2.06520 2.12808 2.07193 2.08307 2.08943 2.04835 2.14533 2.07812 2.09738 2.10768 2.10231 2.09903 2.08185 2.10315 2.10035 2.07969 2.11711 2.08726 2.07859 2.10088 2.09848 2.08359 2.10241 2.07528 2.10547 2.09641 2.08943 2.09733 2.09598 2.09085 2.09635 2.09208 2.09541 2.09570 2.22189 2.01106 2.04881 2.18070 2.03330 2.06572 2.09161 1.94865 1.94780 1.85546 1.90818 1.90037 1.90176 3.10599 -0.03030 1.08027 -2.14223 2.72754 -0.39130 -0.41903 2.74532 -0.59425 2.63842 2.55269 -0.49783 2.14571 -1.06729 -0.91483 2.15536 -2.47048 0.67777 0.62075 -2.51419 -2.69454 0.38777 0.50054 -2.70035 -3.05100 -0.00204 0.03517 3.08414 -3.12545 0.04001 0.00955 -3.10817 3.11972 -0.00574 -0.01543 -3.14088 0.00084 -3.13214 3.11867 -0.01431 0.01093 -3.12876 3.13638 -0.00330 -0.00557 3.14154 3.12737 -0.00872 -0.00028 3.13580 3.13940 -0.00771 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-0.00014 -0.00009 -0.00020 -0.00016 -0.00018 -0.00008 -0.00012 -0.00002 -0.00000 0.00001 0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00013 0.00012 0.00018 0.00017 0.00022 0.00018 0.00017 0.00013 0.00004 0.00005 0.00005 0.00005 -0.00006 -0.00008 -0.00006 -0.00009 -0.00000 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00006 0.00004 0.00014 0.00012 -0.00003 -0.00006 -0.00005 -0.00009 0.00001 0.00004 0.00003 0.00006 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00015 -0.00019 -0.00017 2.43774 2.59883 2.81887 2.75034 2.82797 2.29011 2.81964 2.75495 2.57755 2.65064 2.65274 2.63322 2.06437 2.63270 2.06530 2.63633 2.06436 2.63636 2.06437 2.06445 2.79978 2.56174 2.64791 2.67718 2.63063 2.06614 2.64704 2.54390 2.63065 2.06271 2.63422 2.05956 2.06463 2.64916 2.64999 2.63419 2.06398 2.62953 2.06306 2.63547 2.06404 2.63891 2.06425 2.06460 2.06070 2.06389 2.66335 2.08340 2.08352 2.07282 2.20010 2.05026 2.16906 2.06385 2.00453 2.13649 2.13919 2.01674 2.08498 2.18025 2.12481 2.08784 2.07052 2.10531 2.09268 2.08495 2.10636 2.08846 2.08826 2.09848 2.08807 2.09661 2.09715 2.08870 2.09733 2.08847 2.09732 2.09739 2.03972 2.06687 2.17416 2.06917 2.14881 2.06515 2.12815 2.07193 2.08299 2.08940 2.04843 2.14528 2.07810 2.09735 2.10773 2.10236 2.09894 2.08189 2.10312 2.10037 2.07969 2.11709 2.08728 2.07860 2.10087 2.09848 2.08359 2.10240 2.07528 2.10547 2.09641 2.08943 2.09733 2.09599 2.09085 2.09634 2.09208 2.09541 2.09569 2.22203 2.01102 2.04872 2.18069 2.03328 2.06577 2.09164 1.94865 1.94781 1.85557 1.90814 1.90033 1.90172 3.10641 -0.02995 1.07973 -2.14276 2.72753 -0.39130 -0.41897 2.74539 -0.59416 2.63841 2.55269 -0.49792 2.14599 -1.06705 -0.91456 2.15558 -2.47056 0.67765 0.62073 -2.51424 -2.69467 0.38767 0.50034 -2.70050 -3.05118 -0.00212 0.03506 3.08412 -3.12545 0.04002 0.00958 -3.10813 3.11972 -0.00572 -0.01546 -3.14090 0.00083 -3.13214 3.11865 -0.01432 0.01094 -3.12873 3.13638 -0.00330 -0.00558 3.14153 3.12735 -0.00873 -0.00027 3.13580 3.13940 -0.00772 -0.70358 2.42644 2.51433 -0.63884 0.07754 -3.00369 -3.14147 0.06049 -3.13775 -0.01204 0.01485 3.14057 -3.13829 -0.00942 -0.00825 3.12063 -0.01074 3.13183 -3.13635 0.00621 -0.00212 3.13814 -3.13026 0.01000 -3.09636 0.03207 -0.00014 -3.13930 3.14047 0.00132 0.00645 -3.13755 -3.13383 0.00536 -3.11682 0.00105 0.00212 3.11999 3.12199 -0.02850 0.00266 3.13536 -0.00568 3.13142 -3.12375 0.01335 -0.00388 3.13340 -3.13642 0.00086 0.00446 -3.13681 -3.13262 0.00929 0.00030 3.14158 -3.13696 0.00431 -1.08578 1.05565 3.12714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.000815 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.231391e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 43 44 44 44 2 3 26 39 16 41 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 43 23 24 23 25 42 27 28 29 30 31 32 33 34 33 35 36 38 40 44 45 46 47 1.29 1.3753 1.4917 1.4554 1.4965 1.2119 1.4921 1.4579 1.364 1.4027 1.4038 1.3934 1.0924 1.3932 1.0929 1.3951 1.0924 1.3951 1.0924 1.0925 1.4816 1.3556 1.4012 1.4167 1.3921 1.0934 1.4007 1.3462 1.3921 1.0915 1.394 1.0899 1.0926 1.4019 1.4023 1.394 1.0922 1.3915 1.0917 1.3946 1.0922 1.3965 1.0924 1.0925 1.0905 1.0922 1.4094 1.1025 1.1026 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 43 43 43 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 43 44 44 44 44 44 44 3 26 39 39 16 41 41 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 43 43 23 24 24 23 25 25 22 42 42 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 44 45 46 47 46 47 47 126.0417 117.4708 124.2786 118.25 114.8441 122.413 122.5724 115.552 119.4607 124.9176 121.743 119.6234 118.6326 120.6247 119.9011 119.4602 120.6851 119.6591 119.6494 120.234 119.6374 120.1268 120.1576 119.6735 120.1689 119.6607 120.1669 120.1717 116.868 118.4246 124.5682 118.5533 123.1164 118.3272 121.93 118.7129 119.351 119.7154 117.3618 122.9185 119.0675 120.1713 120.7612 120.4534 120.2657 119.2809 120.5014 120.3411 119.1573 121.3013 119.5915 119.0947 120.3714 120.2339 119.381 120.459 118.9047 120.6343 120.1156 119.7155 120.1684 120.0911 119.7967 120.1117 119.8673 120.0582 120.0745 127.3051 115.225 117.3882 124.9449 116.4998 118.3572 119.8404 111.6494 111.601 106.3099 109.3306 108.8832 108.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 2 2 1 1 39 39 1 1 26 26 1 1 41 41 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 43 43 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 43 43 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 43 43 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 44 44 26 39 16 41 27 28 27 28 4 40 4 40 17 37 17 37 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 43 22 43 23 24 23 24 23 25 23 25 44 44 22 42 22 42 20 42 20 42 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 45 46 177.9601 -1.7358 61.895 -122.7409 156.2765 -22.4196 -24.0088 157.2951 -34.0482 151.1703 146.2581 -28.5234 122.94 -61.1513 -52.4158 123.4929 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 346.27299999999974 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AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;26;27;28;29;31;33;37;39;44;1;41;43;9;11;13;14;15;21;24;25;30;32;34;35;36;38;40;42;45;46;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3143,1.6837,-.7352;-1.0975,.7421,-1.1401;.3376,1.7296,.4749;-.5132,-1.1023,.444;-.9073,-2.3948,1.077;-1.708,-3.331,.4063;-.4774,-2.6885,2.3806;-2.078,-4.5225,1.0268;-2.0282,-3.1378,-.6201;-.8537,-3.877,3.0025;.1466,-1.9707,2.9189;-1.6552,-4.798,2.3274;-2.6947,-5.2443,.4863;-.5196,-4.0834,4.0219;-1.9459,-5.7325,2.8129;1.3119,.6176,.7068;2.7121,1.0042,.9988;3.2763,2.0684,.2829;3.5054,.3574,1.9782;4.5864,2.4873,.4971;2.67,2.5714,-.4753;4.8212,.7843,2.1987;5.3551,1.8386,1.4594;4.9999,3.314,-.0835;5.4384,.2952,2.9521;-1.7431,.9102,-2.4743;-2.1882,-.1953,-3.2126;-1.8859,2.1951,-3.0176;-2.7622,-.018,-4.4704;-2.0678,-1.2059,-2.8161;-2.4643,2.3708,-4.2709;-1.5436,3.0543,-2.4375;-2.9038,1.2642,-5.0005;-3.0966,-.8876,-5.0404;-2.5771,3.3772,-4.6804;-3.3579,1.4024,-5.9845;.8466,-.6555,.7206;1.5418,-1.4404,1.0204;-1.3931,-.4625,-.3787;-2.3688,-.9216,-.5523;.1978,2.6475,1.2537;6.3851,2.1518,1.6462;2.9361,-.6463,2.6715;3.6595,-1.2897,3.6958;4.5625,-1.7872,3.3053;3.9471,-.5852,4.4937;2.989,-2.0495,4.1159; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;26;27;28;29;31;33;37;39;44;1;41;43;9;11;13;14;15;21;24;25;30;32;34;35;36;38;40;42;45;46;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3143,1.6837,-.7352;-1.0975,.7421,-1.1401;.3376,1.7296,.4749;-.5132,-1.1023,.444;-.9073,-2.3948,1.077;-1.708,-3.331,.4063;-.4774,-2.6885,2.3806;-2.078,-4.5225,1.0268;-2.0282,-3.1378,-.6201;-.8537,-3.877,3.0025;.1466,-1.9707,2.9189;-1.6552,-4.798,2.3274;-2.6947,-5.2443,.4863;-.5196,-4.0834,4.0219;-1.9459,-5.7325,2.8129;1.3119,.6176,.7068;2.7121,1.0042,.9988;3.2763,2.0684,.2829;3.5054,.3574,1.9782;4.5864,2.4874,.4971;2.67,2.5714,-.4753;4.8212,.7843,2.1987;5.3551,1.8386,1.4594;4.9999,3.314,-.0835;5.4384,.2952,2.9521;-1.7431,.9102,-2.4743;-2.1882,-.1953,-3.2126;-1.8859,2.1951,-3.0176;-2.7622,-.018,-4.4704;-2.0678,-1.2059,-2.8161;-2.4643,2.3708,-4.2709;-1.5436,3.0543,-2.4375;-2.9038,1.2642,-5.0005;-3.0966,-.8876,-5.0404;-2.5771,3.3772,-4.6804;-3.3579,1.4024,-5.9845;.8466,-.6555,.7206;1.5418,-1.4404,1.0204;-1.3931,-.4625,-.3787;-2.3688,-.9216,-.5523;.1978,2.6475,1.2537;6.3851,2.1518,1.6462;2.9361,-.6463,2.6715;3.6595,-1.2897,3.6958;4.5625,-1.7872,3.3053;3.9471,-.5852,4.4937;2.989,-2.0495,4.1159; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 43 44 44 44 2 3 26 39 16 41 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 43 23 24 23 25 42 27 28 29 30 31 32 33 34 33 35 36 38 40 44 45 46 47 1.29 1.3753 1.4917 1.4554 1.4965 1.2119 1.4921 1.4579 1.364 1.4027 1.4038 1.3934 1.0924 1.3932 1.0929 1.3951 1.0924 1.3951 1.0924 1.0925 1.4816 1.3556 1.4012 1.4167 1.3921 1.0934 1.4007 1.3462 1.3921 1.0915 1.394 1.0899 1.0926 1.4019 1.4023 1.394 1.0922 1.3915 1.0917 1.3946 1.0922 1.3965 1.0924 1.0925 1.0905 1.0922 1.4094 1.1025 1.1026 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 43 43 43 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 43 44 44 44 44 44 44 3 26 39 39 16 41 41 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 43 43 23 24 24 23 25 25 22 42 42 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 44 45 46 47 46 47 47 126.0417 117.4708 124.2786 118.25 114.8441 122.413 122.5724 115.552 119.4607 124.9176 121.743 119.6234 118.6326 120.6247 119.9011 119.4602 120.6851 119.6591 119.6494 120.234 119.6374 120.1268 120.1576 119.6735 120.1689 119.6607 120.1669 120.1717 116.868 118.4246 124.5682 118.5533 123.1164 118.3272 121.93 118.7129 119.351 119.7154 117.3618 122.9185 119.0675 120.1713 120.7612 120.4534 120.2657 119.2809 120.5014 120.3411 119.1573 121.3013 119.5915 119.0947 120.3714 120.2339 119.381 120.459 118.9047 120.6343 120.1156 119.7155 120.1684 120.0911 119.7967 120.1117 119.8673 120.0582 120.0745 127.3051 115.225 117.3882 124.9449 116.4998 118.3572 119.8404 111.6494 111.601 106.3099 109.3306 108.8832 108.9626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 2 2 1 1 39 39 1 1 26 26 1 1 41 41 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 43 43 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 43 43 43 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 43 43 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 44 44 44 26 39 16 41 27 28 27 28 4 40 4 40 17 37 17 37 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 43 22 43 23 24 23 24 23 25 23 25 44 44 22 42 22 42 20 42 20 42 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 45 46 47 177.9601 -1.7358 61.895 -122.7409 156.2765 -22.4196 -24.0088 157.2951 -34.0482 151.1703 146.2581 -28.5234 122.94 -61.1513 -52.4158 123.4929 -141.5482 38.8331 35.5663 -144.0524 -154.3855 22.2174 28.6787 -154.7185 -174.8095 -0.1168 2.0153 176.708 -179.0751 2.2924 0.5472 -178.0853 178.7465 -0.3288 -0.884 -179.9594 0.0481 -179.4582 178.6865 -0.8198 0.6261 -179.2646 179.7016 -0.1892 -0.319 179.9968 179.1849 -0.4994 -0.0161 179.6681 179.8741 -0.4417 -40.3198 139.0175 144.0503 -36.6124 4.4302 -172.1086 179.9973 3.4586 -179.7825 -0.6925 0.8481 179.9381 -179.8077 -0.5349 -0.4691 178.8037 -0.6149 179.4395 -179.6993 0.3551 -0.1235 179.8012 -179.3542 0.5706 -177.4169 1.8308 -0.0063 -179.865 179.9389 0.0803 0.3688 -179.7708 -179.5566 0.3037 -178.5811 0.0591 0.1214 178.7616 178.8772 -1.6324 0.1521 179.6425 -0.3257 179.4171 -178.9774 0.7654 -0.2217 179.5313 -179.7032 0.0497 0.2559 -179.7261 -179.4857 0.5323 0.017 179.9989 -179.7352 0.2468 -62.2018 60.4957 179.1816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00408 0.00489 0.00531 0.00686 0.00966 0.01289 0.01353 0.01486 0.01533 0.01685 0.01698 0.01735 0.01834 0.01840 0.01860 0.01913 0.01923 0.01994 0.02096 0.02235 0.02270 0.02330 0.02352 0.02385 0.02504 0.02510 0.02549 0.02653 0.02666 0.02696 0.02802 0.02842 0.02881 0.02987 0.02998 0.03008 0.03046 0.03055 0.03089 0.03547 0.03589 0.06692 0.08476 0.08569 0.10724 0.10764 0.10832 0.10913 0.11160 0.11498 0.11678 0.11788 0.11909 0.12116 0.12135 0.12191 0.12425 0.12508 0.12601 0.12651 0.13185 0.13330 0.16862 0.17097 0.18062 0.18587 0.18793 0.18846 0.18958 0.19053 0.19239 0.19247 0.19256 0.19521 0.19806 0.19928 0.19981 0.20255 0.21068 0.21789 0.22134 0.25611 0.26547 0.27031 0.29310 0.30112 0.30422 0.30703 0.32729 0.33399 0.33771 0.33914 0.34227 0.35362 0.35747 0.36113 0.36280 0.36363 0.36427 0.36441 0.36446 0.36474 0.36488 0.36542 0.36607 0.36628 0.36690 0.36860 0.36934 0.37144 0.37239 0.37798 0.38016 0.39261 0.39890 0.41830 0.43297 0.43348 0.44299 0.44508 0.47096 0.48731 0.49004 0.49038 0.49107 0.49155 0.51087 0.52601 0.52670 0.52834 0.55119 0.56053 0.60279 0.66456 0.89309 Angle between quadratic step and forces= 65.28 degrees. 1 2 0.00027669 0.00000011 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.43777 2.59892 2.81886 2.75034 2.82796 2.29007 2.81961 2.75499 2.57756 2.65064 2.65275 2.63323 2.06437 2.63271 2.06530 2.63633 2.06437 2.63636 2.06437 2.06445 2.79986 2.56168 2.64792 2.67714 2.63063 2.06613 2.64699 2.54392 2.63063 2.06272 2.63425 2.05956 2.06465 2.64915 2.64999 2.63419 2.06398 2.62953 2.06306 2.63547 2.06404 2.63891 2.06425 2.06460 2.06070 2.06390 2.66340 2.08343 2.08354 2.07285 2.19984 2.05025 2.16907 2.06385 2.00441 2.13651 2.13929 2.01676 2.08498 2.18022 2.12482 2.08782 2.07053 2.10530 2.09267 2.08497 2.10635 2.08844 2.08828 2.09848 2.08807 2.09661 2.09715 2.08870 2.09734 2.08847 2.09731 2.09739 2.03973 2.06690 2.17413 2.06914 2.14879 2.06520 2.12808 2.07193 2.08307 2.08943 2.04835 2.14533 2.07812 2.09738 2.10768 2.10231 2.09903 2.08185 2.10315 2.10035 2.07969 2.11711 2.08726 2.07859 2.10088 2.09848 2.08359 2.10241 2.07528 2.10547 2.09641 2.08943 2.09733 2.09598 2.09085 2.09635 2.09208 2.09541 2.09570 2.22189 2.01106 2.04881 2.18070 2.03330 2.06572 2.09161 1.94865 1.94780 1.85546 1.90818 1.90037 1.90176 3.10599 -0.03030 1.08027 -2.14223 2.72754 -0.39130 -0.41903 2.74532 -0.59425 2.63842 2.55269 -0.49783 2.14571 -1.06729 -0.91483 2.15536 -2.47048 0.67777 0.62075 -2.51419 -2.69454 0.38777 0.50054 -2.70035 -3.05100 -0.00204 0.03517 3.08414 -3.12545 0.04001 0.00955 -3.10817 3.11972 -0.00574 -0.01543 -3.14088 0.00084 -3.13214 3.11867 -0.01431 0.01093 -3.12876 3.13638 -0.00330 -0.00557 3.14154 3.12737 -0.00872 -0.00028 3.13580 3.13940 -0.00771 -0.70371 2.42631 2.51415 -0.63901 0.07732 -3.00386 3.14155 0.06036 -3.13780 -0.01209 0.01480 3.14051 -3.13824 -0.00934 -0.00819 3.12071 -0.01073 3.13181 -3.13634 0.00620 -0.00216 3.13812 -3.13032 0.00996 -3.09651 0.03195 -0.00011 -3.13924 3.14053 0.00140 0.00644 -3.13759 -3.13385 0.00530 -3.11683 0.00103 0.00212 3.11998 3.12200 -0.02849 0.00265 3.13535 -0.00568 3.13142 -3.12375 0.01336 -0.00387 3.13341 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-0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 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 -0.00048 -0.00052 -0.00049 2.43774 2.59872 2.81886 2.75033 2.82799 2.29014 2.81963 2.75492 2.57756 2.65064 2.65273 2.63322 2.06437 2.63271 2.06530 2.63634 2.06437 2.63636 2.06437 2.06445 2.79978 2.56174 2.64791 2.67717 2.63061 2.06615 2.64707 2.54390 2.63066 2.06271 2.63420 2.05957 2.06462 2.64915 2.64999 2.63419 2.06398 2.62953 2.06306 2.63547 2.06404 2.63891 2.06425 2.06460 2.06071 2.06389 2.66332 2.08340 2.08351 2.07281 2.20027 2.05027 2.16901 2.06389 2.00453 2.13653 2.13914 2.01677 2.08495 2.18026 2.12481 2.08784 2.07051 2.10531 2.09270 2.08494 2.10636 2.08847 2.08824 2.09848 2.08806 2.09662 2.09715 2.08869 2.09734 2.08846 2.09732 2.09739 2.03975 2.06684 2.17416 2.06917 2.14878 2.06518 2.12815 2.07189 2.08304 2.08937 2.04845 2.14529 2.07810 2.09735 2.10774 2.10238 2.09890 2.08190 2.10311 2.10038 2.07970 2.11710 2.08727 2.07860 2.10087 2.09849 2.08359 2.10241 2.07527 2.10547 2.09641 2.08943 2.09733 2.09598 2.09085 2.09634 2.09208 2.09541 2.09569 2.22208 2.01099 2.04869 2.18067 2.03328 2.06578 2.09164 1.94867 1.94783 1.85557 1.90813 1.90031 1.90171 3.10652 -0.02980 1.07954 -2.14299 2.72765 -0.39117 -0.41888 2.74548 -0.59413 2.63844 2.55277 -0.49785 2.14610 -1.06697 -0.91442 2.15569 -2.47054 0.67772 0.62068 -2.51424 -2.69474 0.38763 0.50034 -2.70047 -3.05122 -0.00215 0.03495 3.08401 -3.12541 0.04005 0.00957 -3.10815 3.11968 -0.00575 -0.01544 -3.14088 0.00083 -3.13215 3.11866 -0.01432 0.01093 -3.12875 3.13636 -0.00332 -0.00557 3.14153 3.12736 -0.00872 -0.00027 3.13581 3.13940 -0.00770 -0.70365 2.42638 2.51430 -0.63886 0.07762 -3.00364 -3.14142 0.06051 -3.13775 -0.01202 0.01485 3.14058 -3.13831 -0.00938 -0.00826 3.12067 -0.01073 3.13183 -3.13636 0.00620 -0.00210 3.13817 -3.13030 0.00997 -3.09607 0.03242 -0.00014 -3.13929 3.14048 0.00133 0.00643 -3.13757 -3.13385 0.00533 -3.11682 0.00104 0.00211 3.11998 3.12198 -0.02850 0.00266 3.13536 -0.00568 3.13142 -3.12374 0.01336 -0.00387 3.13341 -3.13642 0.00086 0.00446 -3.13682 -3.13262 0.00929 0.00030 3.14158 -3.13697 0.00431 -1.08611 1.05533 3.12682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.001216 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.742355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 26 26 27 27 28 28 29 29 31 31 33 37 39 43 44 44 44 2 3 26 39 16 41 5 37 39 6 7 8 9 10 11 12 13 12 14 15 17 37 18 19 20 21 22 43 23 24 23 25 42 27 28 29 30 31 32 33 34 33 35 36 38 40 44 45 46 47 1.29 1.3753 1.4917 1.4554 1.4965 1.2119 1.4921 1.4579 1.364 1.4027 1.4038 1.3934 1.0924 1.3932 1.0929 1.3951 1.0924 1.3951 1.0924 1.0925 1.4816 1.3556 1.4012 1.4167 1.3921 1.0934 1.4007 1.3462 1.3921 1.0915 1.394 1.0899 1.0926 1.4019 1.4023 1.394 1.0922 1.3915 1.0917 1.3946 1.0922 1.3965 1.0924 1.0925 1.0905 1.0922 1.4094 1.1025 1.1026 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 26 1 1 16 5 5 37 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 4 4 16 2 2 4 19 43 43 43 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 39 39 39 43 44 44 44 44 44 44 3 26 39 39 16 41 41 37 39 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 37 37 18 19 19 20 21 21 22 43 43 23 24 24 23 25 25 22 42 42 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 16 38 38 4 40 40 44 45 46 47 46 47 47 126.0417 117.4708 124.2786 118.25 114.8441 122.413 122.5724 115.552 119.4607 124.9176 121.743 119.6234 118.6326 120.6247 119.9011 119.4602 120.6851 119.6591 119.6494 120.234 119.6374 120.1268 120.1576 119.6735 120.1689 119.6607 120.1669 120.1717 116.868 118.4246 124.5682 118.5533 123.1164 118.3272 121.93 118.7129 119.351 119.7154 117.3618 122.9185 119.0675 120.1713 120.7612 120.4534 120.2657 119.2809 120.5014 120.3411 119.1573 121.3013 119.5915 119.0947 120.3714 120.2339 119.381 120.459 118.9047 120.6343 120.1156 119.7155 120.1684 120.0911 119.7967 120.1117 119.8673 120.0582 120.0745 127.3051 115.225 117.3882 124.9449 116.4998 118.3572 119.8404 111.6494 111.601 106.3099 109.3306 108.8832 108.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 2 2 1 1 39 39 1 1 26 26 1 1 41 41 37 37 39 39 5 5 39 39 5 5 37 37 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 37 37 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 43 43 17 22 18 18 24 24 19 19 25 25 2 2 28 28 2 2 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 43 43 2 2 3 3 26 26 26 26 39 39 39 39 16 16 16 16 5 5 5 5 37 37 37 37 39 39 39 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 37 37 37 37 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 43 43 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 44 44 26 39 16 41 27 28 27 28 4 40 4 40 17 37 17 37 6 7 6 7 16 38 16 38 2 40 2 40 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 38 4 38 20 21 20 21 22 43 22 43 23 24 23 24 23 25 23 25 44 44 22 42 22 42 20 42 20 42 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 45 46 177.9601 -1.7358 61.895 -122.7409 156.2765 -22.4196 -24.0088 157.2951 -34.0482 151.1703 146.2581 -28.5234 122.94 -61.1513 -52.4158 123.4929 -141.5482 38.8331 35.5663 -144.0524 -154.3855 22.2174 28.6787 -154.7185 -174.8095 -0.1168 2.0153 176.708 -179.0751 2.2924 0.5472 -178.0853 178.7465 -0.3288 -0.884 -179.9594 0.0481 -179.4582 178.6865 -0.8198 0.6261 -179.2646 179.7016 -0.1892 -0.319 179.9968 179.1849 -0.4994 -0.0161 179.6681 179.8741 -0.4417 -40.3198 139.0175 144.0503 -36.6124 4.4302 -172.1086 -180.0027 3.4586 -179.7825 -0.6925 0.8481 179.9381 -179.8077 -0.5349 -0.4691 178.8037 -0.6149 179.4395 -179.6993 0.3551 -0.1235 179.8012 -179.3542 0.5706 -177.4169 1.8308 -0.0063 -179.865 179.9389 0.0803 0.3688 -179.7708 -179.5566 0.3037 -178.5811 0.0591 0.1214 178.7616 178.8772 -1.6324 0.1521 179.6425 -0.3257 179.4171 -178.9774 0.7654 -0.2217 179.5313 -179.7032 0.0497 0.2559 -179.7261 -179.4857 0.5323 0.017 179.9989 -179.7352 0.2468 -62.2018 60.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 47 47 47 1.00e+00 60 F 0.000000 1.290013 0.000000 1.375291 2.375559 0.000000 3.031862 2.500571 2.957164 0.000000 4.502181 3.845989 4.350041 1.492074 0.000000 5.328497 4.399342 5.458858 2.529010 1.402657 0.000000 5.371309 4.954705 4.880119 2.503498 1.403772 2.413522 0.000000 6.688269 5.776962 6.725265 3.806040 2.429083 1.393443 2.785388 0.000000 5.118367 4.023679 5.521575 2.751472 2.165302 1.092420 3.407512 2.152297 0.000000 6.721819 6.209420 6.264351 3.789520 2.430548 2.787134 1.393171 2.412231 3.879315 0.000000 5.188376 5.038130 4.438644 2.704517 2.164114 3.406372 1.092911 3.878276 4.314705 2.154490 0.000000 7.293182 6.559558 7.071988 4.302247 2.810445 2.417780 2.416628 1.395088 3.403457 1.395099 3.404450 0.000000 7.426672 6.405681 7.604614 4.681479 3.415161 2.154195 3.877732 1.092416 2.470963 3.404381 4.970633 2.160902 0.000000 7.478687 7.089800 6.863394 4.656982 3.416747 3.879532 2.154340 3.404696 4.971728 1.092418 2.474635 2.161362 4.310356 0.000000 8.381612 7.633253 8.146405 5.394683 3.902905 3.408144 3.407269 2.161365 4.304042 2.161427 4.305987 1.092460 2.492385 2.493167 0.000000 2.420813 3.038427 1.496490 2.521606 3.759847 4.980161 4.115052 6.165654 5.198103 5.491982 3.598683 6.384303 7.103770 6.036825 7.441330 0.000000 3.553492 4.376851 2.537476 3.892039 4.965784 6.219515 5.071308 7.313727 6.499789 6.368354 4.372446 7.382687 8.278858 6.742842 8.388763 1.481622 0.000000 3.751859 4.786872 2.964337 4.943690 6.168703 7.349304 6.412388 8.524235 7.487159 7.733128 5.749573 8.697559 9.442967 8.138365 9.722500 2.478557 1.401218 0.000000 4.869466 5.573078 3.765336 4.542496 5.278150 6.576886 5.030138 7.476222 7.041938 6.162919 4.193614 7.302902 8.488022 6.332271 8.215914 2.548668 1.416680 2.419557 0.000000 5.116739 6.167131 4.315877 6.236598 7.372397 8.572140 7.481923 9.686789 8.754639 8.739405 6.741727 9.766498 10.620414 9.037122 10.751782 3.776537 2.442241 1.392070 2.810506 0.000000 3.124296 4.240569 2.655421 4.947165 6.314220 7.401535 6.762298 8.667408 7.395204 8.129791 6.206309 8.992824 9.528363 8.641970 10.053555 2.656870 2.151943 1.093350 3.408737 2.150659 0.000000 5.982417 6.795615 4.895628 5.924034 6.646810 7.923309 6.337842 8.782632 8.381076 7.387716 5.473579 8.551151 9.785940 7.452644 9.414882 3.816860 2.436455 2.775967 1.400729 2.418866 3.869309 0.000000 6.081310 7.042489 5.114332 6.642134 7.568735 8.816021 7.440538 9.793012 9.143455 8.578998 6.615835 9.692418 10.766355 8.726294 10.604693 4.290087 2.809637 2.399728 2.425804 1.392070 3.389711 1.393983 0.000000 5.596699 6.701484 4.955701 7.083600 8.296516 9.454782 8.491348 10.617992 9.555548 9.772379 7.777973 10.766076 11.522879 10.101500 11.767495 4.636432 3.426485 2.157936 3.902026 1.091543 2.476603 3.411725 2.164177 0.000000 6.972606 7.724275 5.849076 6.608006 7.142841 8.408468 6.650251 9.133146 8.960855 7.549892 5.756585 8.755030 10.144666 7.470877 9.533191 4.708848 3.427950 3.865726 2.165346 3.399773 4.959062 1.089873 2.148752 4.303543 0.000000 2.380036 1.491678 3.701217 3.752290 4.922709 5.127082 6.174380 6.471838 4.461560 7.328292 6.399797 7.459778 6.895523 8.284512 8.492418 4.420230 5.649803 5.842770 6.904923 7.167967 5.121646 8.058709 8.168318 7.547375 9.022126 0.000000 3.630392 2.522538 4.866479 4.122960 4.987812 4.812406 6.358163 6.058819 3.924858 7.345919 6.796916 7.222221 6.279338 8.380819 8.186887 5.317238 6.571678 6.870435 7.724436 8.176395 6.224893 8.909109 9.103066 8.589250 9.818799 1.401871 0.000000 2.817933 2.501502 4.166309 4.973923 6.228149 6.503259 7.414425 7.843512 5.848743 8.612612 7.531694 8.804888 8.262906 9.530979 9.840977 5.156087 6.220182 6.128350 7.576350 7.370797 5.230726 8.613016 8.520710 7.567995 9.638029 1.402316 2.417344 0.000000 4.779126 3.799935 6.092559 5.512286 6.313715 5.989124 7.699884 7.139921 5.009652 8.624294 8.177778 8.383598 7.203297 9.678600 9.293450 6.618604 7.805428 7.963034 9.000488 9.217097 7.223201 10.130538 10.222560 9.518277 11.065348 2.425775 1.393952 2.788633 0.000000 3.969274 2.746822 5.023382 3.613316 4.232765 3.876797 5.633248 5.076256 2.925103 6.516525 6.195091 6.287268 5.254281 7.578588 7.224315 5.211419 6.502733 6.991729 7.516030 8.300383 6.495726 8.750274 9.091174 8.823254 9.584857 2.167976 1.092212 3.411823 2.151729 0.000000 4.194741 3.784481 5.548381 6.172488 7.330370 7.413396 8.589906 8.702460 6.622892 9.722705 8.795350 9.776722 8.981817 10.686802 10.775523 6.489270 7.512113 7.333624 8.873688 8.512305 6.388064 9.871674 9.708892 8.610330 10.905596 2.425087 2.789476 1.391488 2.415532 3.881521 0.000000 2.507499 2.688567 3.711587 5.161616 6.515257 6.991858 7.571684 8.348369 6.471438 8.838111 7.536438 9.185620 8.873536 9.680796 10.243828 4.896713 5.841385 5.621690 7.229397 6.819830 4.673058 8.194948 8.015986 6.958877 9.241665 2.153679 3.402389 1.091726 3.880299 4.308997 2.162467 0.000000 5.007449 4.293898 6.379939 6.399846 7.369497 7.195770 8.717326 8.396226 6.271505 9.730496 9.082193 9.592077 8.515205 10.755644 10.531864 7.124846 8.221735 8.170297 9.518537 9.371364 7.297475 10.570390 10.500943 9.531357 11.566110 2.802504 2.416391 2.415534 1.394633 3.401711 1.396451 3.409361 0.000000 5.734816 4.675931 7.004474 6.066211 6.669835 6.129024 8.073088 7.145723 5.073828 8.868773 8.662685 8.464866 7.048863 9.948803 9.298984 7.398054 8.590201 8.814131 9.715855 10.054000 8.127653 10.857742 11.005071 10.381624 11.752696 3.413041 2.155347 3.880848 1.092244 2.471260 3.407230 4.972506 2.160793 0.000000 4.853152 4.654715 6.147165 7.112341 8.321716 8.463418 9.542487 9.758423 7.696226 10.706081 9.683370 10.807102 10.051758 11.645709 11.812449 7.194559 8.115416 7.785184 9.510705 8.883371 6.772310 10.429737 10.148150 8.862651 11.489221 3.412961 3.881814 2.154094 3.406673 4.973875 1.092354 2.490616 2.161916 4.311367 0.000000 6.074410 5.386416 7.449059 7.462729 8.383846 8.122207 9.747229 9.268353 7.152527 10.719608 10.145472 10.508738 9.300009 11.759169 11.414705 8.197376 9.261203 9.150732 10.564206 10.310202 8.249453 11.586365 11.468176 10.408117 12.588259 3.895043 3.406586 3.405595 2.159865 4.301916 2.161674 4.313001 1.092541 2.490779 2.491976 0.000000 2.989841 3.032408 2.451193 1.457876 2.495637 3.712580 2.939646 4.858093 4.027892 4.298375 2.655567 5.099134 5.801089 4.951241 6.160499 1.355585 2.512363 3.676231 3.110749 4.890158 3.894608 4.478249 5.205101 5.801184 5.193056 4.400687 4.989177 5.437538 6.354283 4.615792 6.710883 5.426752 7.105079 6.985156 7.560150 8.177550 0.000000 4.035743 4.049336 3.434618 2.160921 2.629038 3.809542 2.735833 4.754189 4.279851 3.950179 2.414926 4.816876 5.718601 4.499229 5.813699 2.094460 2.710394 3.983021 2.829410 4.997120 4.427740 4.134272 5.048421 5.981829 4.682715 5.341262 5.777618 6.424255 7.120146 5.272864 7.653204 6.455924 7.957956 7.652023 8.524885 9.008751 1.090474 0.000000 2.428428 1.455418 2.920530 1.363985 2.467517 2.990592 3.661597 4.350675 2.760212 4.835511 3.939475 5.117464 5.030667 5.765286 6.185842 3.108412 4.571815 5.352250 5.497556 6.724850 5.071767 6.842145 7.362933 7.431035 7.637948 2.529528 2.955404 3.777487 4.337530 2.636097 4.931957 4.077882 5.159921 4.981395 5.886403 6.226066 2.502461 3.395210 0.000000 3.322984 2.174759 3.925418 2.113860 2.638316 2.675934 3.911683 3.942685 2.243197 4.864816 4.413293 4.881457 4.457597 5.859977 5.886253 4.183561 5.650662 6.442402 6.522719 7.816464 6.131581 7.885027 8.445399 8.512232 8.643721 2.727836 2.763516 4.003081 4.040135 2.301345 4.967582 4.476903 4.985013 4.546849 5.963567 5.990706 3.468444 4.246767 1.092168 0.000000 2.268638 3.322491 1.211853 3.901599 5.165001 6.331888 5.495353 7.525979 6.475793 6.836188 4.909496 7.747414 8.440122 7.313141 8.789280 2.379233 3.014508 3.279456 4.087777 4.456228 3.017715 5.073490 5.224432 5.029157 5.990126 4.547914 5.807066 4.773887 6.973645 6.045263 6.138749 4.101540 7.116766 7.935107 6.591365 8.159968 3.408119 4.309515 3.855884 4.752656 0.000000 7.125375 8.108000 6.174258 7.721457 8.612400 9.853741 8.429756 10.796003 10.193069 9.517649 7.585014 10.649381 11.768146 9.601816 11.529473 5.382644 3.902142 3.395599 3.409145 2.160591 4.298674 2.149640 1.092568 2.502265 2.459348 9.197139 10.129987 9.495295 11.215736 10.131002 10.647546 8.964059 11.456368 11.993745 11.038465 12.398145 6.277875 6.062419 8.451908 9.534613 6.219487 0.000000 5.253494 5.720682 4.149904 4.131290 4.513474 5.822960 3.988370 6.547655 6.456537 4.990970 3.097781 6.199617 7.590975 5.057528 7.051529 2.845252 2.360560 3.631933 1.346185 4.155888 4.508518 2.413243 3.673649 5.247249 2.688267 7.127224 7.815628 7.980627 9.158189 7.447592 9.298582 7.737152 9.829232 9.794157 10.031663 10.896725 2.858655 2.302402 5.299020 6.213739 4.511903 4.558057 0.000000 6.653220 7.081199 5.524922 5.293452 5.379112 6.617995 4.560695 7.105883 7.375122 5.248205 3.661596 6.513554 8.143430 5.037386 7.206860 4.252410 3.665154 4.803324 2.384705 5.035594 5.769342 2.809358 4.202753 6.105277 2.495940 8.491056 9.116928 9.378913 10.466241 8.672613 10.694280 9.141073 11.190366 11.051139 11.438335 12.255606 4.143178 3.415437 6.543275 7.383888 5.783465 4.844960 1.409410 0.000000 7.221826 7.628498 6.182865 5.866704 5.937370 7.078564 5.202611 7.534522 7.789052 5.813231 4.436482 6.977110 8.518467 5.622529 7.626726 4.806364 4.066382 5.065068 2.734540 5.114521 6.072202 2.811424 4.145131 6.139859 2.286621 8.968818 9.517722 9.870040 10.827807 9.042653 11.138296 9.680024 11.577603 11.363104 11.891798 12.617665 4.665643 3.803322 7.127071 7.979473 6.551779 4.646511 2.085303 1.102504 0.000000 7.116789 7.677910 5.876851 6.046664 6.205972 7.498470 5.335296 7.989009 8.268707 6.008976 4.340887 7.336654 9.048776 5.693080 8.003013 4.767782 4.033111 5.022240 2.722376 5.081564 6.023802 2.811899 4.130904 6.104368 2.318523 9.119680 9.858023 9.908238 11.211247 9.486752 11.254424 9.562176 11.853060 11.857689 11.934421 12.927001 4.884070 4.310567 7.230043 8.091119 5.916546 4.641452 2.084764 1.102564 1.798867 0.000000 6.955671 7.219313 5.879460 5.161925 4.953340 6.120915 3.928815 6.429094 6.984750 4.398429 3.085167 5.685223 7.462273 4.056582 6.294161 4.641981 4.372402 5.633080 3.260277 6.019153 6.521757 3.881081 5.269968 7.102522 3.584890 8.636189 9.162289 9.626386 10.532230 8.621833 10.936876 9.462546 11.349622 11.055419 11.739046 12.418428 4.249790 3.470944 6.474794 7.195160 6.168058 5.939950 2.014440 1.096906 1.789274 1.790209 0.000000 0.1983976 0.1363101 0.0862640 1 -1168.07481829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 1.62D+02 4.05D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 1.45D+01 6.22D-01. 141 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 4.10D-01 1.10D-01. 141 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 5.67D-03 9.87D-03. 141 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.05D-05 5.01D-04. 141 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 3.48D-07 3.26D-05. 131 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 2.02D-09 2.71D-06. 54 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 9.52D-12 1.45D-07. 3 vectors produced by pass 8 Test12= 3.75D-14 1.00D-09 XBig12= 4.66D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1034 with 144 vectors. Isotropic polarizability for W= 0.000000 395.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30567.200S 2025-11-23T18:55:15.000 -10.37066 -10.34569 -10.34023 -10.33060 -10.31914 -10.31824 -10.31631 -10.31623 -10.31594 -10.31110 -10.30882 -10.30838 -10.30801 -10.30779 -10.30741 -10.30675 -10.30664 -10.30641 -10.30608 -10.30592 -10.30556 -10.30115 -10.29691 -1.17010 -1.14141 -1.03772 -0.96810 -0.96036 -0.95702 -0.92545 -0.89762 -0.86645 -0.84845 -0.84471 -0.84359 -0.83819 -0.82775 -0.78992 -0.76783 -0.75818 -0.71159 -0.70160 -0.69919 -0.69372 -0.68176 -0.67365 -0.64812 -0.63291 -0.62647 -0.61497 -0.60279 -0.58325 -0.56995 -0.56261 -0.56024 -0.55212 -0.54606 -0.54473 -0.53942 -0.53388 -0.53212 -0.52250 -0.52022 -0.50994 -0.50745 -0.50645 -0.49967 -0.48918 -0.47479 -0.47218 -0.46875 -0.46818 -0.45467 -0.44506 -0.43940 -0.43564 -0.42954 -0.42752 -0.42592 -0.41192 -0.40677 -0.39943 -0.37807 -0.36290 -0.34059 -0.33871 -0.33795 -0.33172 -0.32736 -0.31451 -0.29257 -0.01891 0.00853 0.04132 0.05381 0.05425 0.06226 0.06896 0.08277 0.13111 0.14149 0.14865 0.15670 0.16471 0.16535 0.17582 0.18499 0.19682 0.20105 0.20724 0.21183 0.21653 0.22505 0.22928 0.23088 0.23313 0.23568 0.24178 0.24387 0.24479 0.25010 0.25518 0.25894 0.29242 0.30157 0.30681 0.31311 0.32522 0.33393 0.34683 0.34863 0.35530 0.36303 0.36458 0.36766 0.36951 0.37158 0.37917 0.38354 0.38959 0.39801 0.40465 0.40703 0.41690 0.42229 0.42409 0.43469 0.44264 0.45243 0.46506 0.47085 0.47842 0.48345 0.48769 0.49017 0.49377 0.49838 0.50313 0.51576 0.52383 0.52641 0.53358 0.53921 0.54082 0.54404 0.54702 0.55113 0.55193 0.55647 0.55812 0.56714 0.57249 0.57421 0.57844 0.58214 0.58964 0.59740 0.60282 0.60815 0.61136 0.61608 0.63024 0.63240 0.63984 0.64630 0.64700 0.66276 0.67027 0.67392 0.67807 0.68181 0.68466 0.69380 0.70388 0.71222 0.71407 0.71774 0.72149 0.72832 0.72892 0.73718 0.74016 0.74097 0.74331 0.74638 0.74889 0.75514 0.75931 0.76152 0.76181 0.76590 0.77565 0.77801 0.77973 0.78321 0.78936 0.79344 0.79632 0.79956 0.80679 0.81071 0.81512 0.82111 0.82655 0.83435 0.83786 0.83838 0.84123 0.84772 0.85239 0.85610 0.86643 0.86954 0.88065 0.88333 0.89099 0.89442 0.90289 0.90744 0.91671 0.93394 0.93693 0.95138 0.95567 0.98226 0.99110 0.99406 1.00683 1.01987 1.03159 1.03888 1.05506 1.05898 1.06963 1.08353 1.09322 1.11510 1.13216 1.13775 1.15990 1.16231 1.16917 1.17265 1.19576 1.21283 1.22562 1.23877 1.24617 1.26281 1.27081 1.27899 1.28603 1.28862 1.30259 1.31175 1.31650 1.32724 1.33308 1.33591 1.34399 1.35459 1.35823 1.36473 1.36780 1.37388 1.38096 1.38516 1.38797 1.39210 1.39453 1.39833 1.40210 1.42757 1.45497 1.47279 1.51610 1.54612 1.55911 1.56164 1.57768 1.59436 1.60859 1.61359 1.61458 1.62389 1.65684 1.66986 1.70672 1.71104 1.72850 1.74057 1.74955 1.75249 1.75905 1.76092 1.76566 1.77321 1.78035 1.78341 1.79379 1.80359 1.80583 1.80810 1.81523 1.81727 1.82613 1.82718 1.83091 1.83281 1.83997 1.84207 1.84349 1.84603 1.84998 1.85586 1.86027 1.86082 1.86457 1.87683 1.88381 1.89169 1.89917 1.90268 1.90730 1.92234 1.92518 1.93163 1.94313 1.94365 1.96833 1.97748 1.97878 1.98183 1.99412 1.99936 2.00812 2.02155 2.03427 2.03787 2.04068 2.04574 2.05211 2.06314 2.06496 2.06661 2.07178 2.07466 2.08228 2.08746 2.09307 2.11990 2.12363 2.14195 2.15971 2.17365 2.18599 2.18848 2.19127 2.19423 2.20473 2.21868 2.22597 2.23635 2.24130 2.24561 2.25163 2.25600 2.26377 2.27710 2.28669 2.29380 2.30689 2.32568 2.34653 2.35432 2.35830 2.36374 2.37390 2.38029 2.38446 2.38673 2.38859 2.39643 2.39973 2.40719 2.41644 2.42296 2.43053 2.43316 2.44040 2.44420 2.47840 2.49050 2.49606 2.51434 2.54068 2.55112 2.58859 2.60561 2.62242 2.62784 2.65202 2.65780 2.66812 2.67370 2.69324 2.70266 2.70584 2.71249 2.71874 2.72197 2.73191 2.74108 2.75415 2.75701 2.77985 2.80152 2.81141 2.81722 2.81891 2.82072 2.82391 2.82882 2.83659 2.85155 2.86834 2.89797 2.90235 2.91388 2.92485 2.95164 2.96080 2.96603 2.96787 2.96951 2.97432 2.97898 3.04877 3.05890 3.09785 3.12220 3.14339 3.15171 3.16022 3.17671 3.18298 3.19584 3.22698 3.24504 3.25316 3.29719 3.36127 3.37422 3.40657 3.48498 3.53150 3.57628 3.61300 3.71621 3.72619 3.74124 3.78664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C H C H C H H H C C C C C H C C H H C C C C H C H C H H H C H C H O H O C H H H -0.160818 0.037940 0.168507 0.039928 0.020726 -0.060081 -0.055330 -0.036480 0.042550 -0.036427 0.045548 -0.030326 0.047515 0.047840 0.049876 -0.088274 0.008506 -0.060014 0.207750 -0.044404 0.046717 -0.144224 -0.018872 0.042227 0.038207 0.026470 -0.048180 -0.040950 -0.037245 0.045686 -0.035481 0.036784 -0.023157 0.047814 0.049833 0.051664 0.009372 0.052650 -0.073114 0.061536 -0.242122 0.048879 -0.345055 0.114065 0.060763 0.060448 0.070754 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 23 26 27 28 29 31 33 37 39 41 43 44 N C C C C C C C C C C C C C C C C C C C C C C C C O O C -0.160818 0.037940 0.168507 0.039928 0.020726 -0.017531 -0.009782 0.011036 0.011412 0.019549 -0.088274 0.008506 -0.013297 0.207750 -0.002177 -0.106017 0.030007 0.026470 -0.002494 -0.004166 0.010569 0.014352 0.028507 0.062022 -0.011578 -0.242122 -0.345055 0.306030 0.00000 368.479 78.418 423.422 120.232 -75.358 394.375 286.121 51.578 347.807 72.479 -40.466 315.262 -4.9462 -0.0008 -0.0006 -0.0005 3.3478 5.0388 21.0429 32.8173 39.7603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8836 32.8091 39.7425 41.1673 48.8062 54.0257 89.3230 90.6678 101.5762 117.5368 153.4041 157.7761 188.0451 211.8571 240.4350 257.1729 263.3933 277.3781 290.6676 308.9291 334.3491 370.1576 376.7086 416.6680 423.8478 424.4842 467.3884 487.3293 508.7573 519.4168 548.8461 558.8212 592.0987 600.6072 630.7093 633.1157 653.4498 655.1863 672.5581 702.6394 713.4650 724.0066 726.2913 764.1938 784.6435 789.0679 791.4612 803.8515 814.8250 831.3269 866.0575 879.2689 881.9919 893.9887 923.3568 927.3673 946.6301 972.5229 977.0192 989.2003 1003.9496 1017.9114 1020.2571 1024.8761 1028.6376 1029.1072 1046.8030 1050.3762 1052.6161 1060.9985 1071.7156 1083.9469 1092.8680 1109.0609 1115.2142 1115.9987 1155.9082 1166.5714 1167.8301 1175.4611 1181.9557 1192.1860 1200.5977 1215.5952 1248.4334 1269.4820 1287.5859 1305.9608 1329.9880 1331.5405 1333.2807 1345.4137 1359.5326 1366.6299 1374.2081 1404.9183 1424.9445 1471.3219 1474.0913 1478.0917 1487.6426 1491.2539 1504.4847 1540.4555 1542.5280 1554.6583 1618.5279 1664.1434 1665.6651 1668.6403 1689.6442 1693.1267 1693.3472 1707.0833 1726.1813 1826.9718 3038.5446 3133.0724 3186.6188 3202.9930 3203.8730 3207.0014 3208.6083 3213.4639 3213.5410 3214.7648 3219.7498 3221.4807 3223.5303 3227.8119 3229.5325 3229.9117 3232.7834 3233.1886 3248.5013 4.9185 5.0544 3.8107 4.2174 5.3805 4.6567 5.0340 6.8883 3.2999 5.3628 5.2074 6.1605 3.8924 6.6345 5.0619 5.6535 1.8184 2.6445 4.6292 2.9872 3.7952 5.5066 6.0714 4.0577 2.9322 3.0472 6.0802 4.1013 4.3952 3.6202 5.1850 3.6244 6.0673 6.4542 6.0920 6.3406 5.8759 3.9498 5.7997 4.1638 3.9060 1.4755 1.5875 3.9268 1.5086 3.1391 2.8865 3.1785 2.2692 5.9374 5.7657 1.2502 1.2595 1.5681 1.5999 6.3759 1.5902 1.4963 1.4949 1.4093 6.3628 5.5425 5.1853 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